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; 4.69 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 73 OK 99 100 100 100 2.6-4.5 4.7=100 QD2 LEU 73 - H LEU 373 far 5 100 5 - 4.1-7.3 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 9 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 2.7-3.6 3.6=100 HA ARG 48 - H GLU 367 far 7 73 10 - 4.1-5.7 HA LEU 62 - H GLU 67 far 0 60 0 - 5.4-6.6 HA ARG 66 - H GLU 367 far 0 97 0 - 6.3-10.2 HA GLU 81 - H GLU 67 far 0 76 0 - 6.8-12.5 HA ARG 48 - H GLU 67 far 0 73 0 - 7.5-11.3 HA LYS 80 - H GLU 67 far 0 83 0 - 8.2-10.5 HA LEU 62 - H GLU 367 far 0 60 0 - 8.9-11.9 HA GLU 113 - H GLU 67 far 0 96 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.7-3.6 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 4 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.7-2.8 3.0=100 HA LEU 87 - H GLU 41 far 0 89 0 - 4.2-7.7 HA PRO 109 - H VAL 104 far 0 72 0 - 8.4-10.4 HA ALA 95 - H VAL 404 far 0 66 0 - 8.5-12.5 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 HA LEU 87 - H ALA 42 far 0 78 0 - 6.0-8.9 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 = 0.90: H ARG 44 + H ALA 43 OK 90 92 100 98 2.4-3.0 123=75, 716/2.9=60, 160/129=32, 579/4.6=26...(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 2.3-2.7 124=91, 4.6/710=40, 130/128=36, 125/127=34...(19) Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 2 out of 4 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 99 99 100 99 2.4-3.0 121=91, 1654/722=56, 129/128=30, 4.6/579=22...(14) H ALA 42 + H ARG 44 OK 21 97 25 87 3.7-4.7 3.6/128=42, 579=35, 4.6/121=31, 5.8/722=23...(7) HE21 GLN 71 - H ARG 44 far 0 100 0 - 4.2-8.7 HE21 GLN 71 - H ARG 344 far 0 100 0 - 6.0-9.2 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 = 0.98: H ARG 44 + H LEU 45 OK 98 98 100 99 2.3-2.7 122=78, 715/4.6=37, 160/130=36, 709/4.8=26...(19) 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 3 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.3-2.9 126=98, 665/685=49, 667/687=36, 664/684=35...(17) H LEU 87 - H LEU 45 far 0 87 0 - 7.9-10.9 H ARG 46 - H LEU 345 far 0 99 0 - 9.2-16.2 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 3 assignments used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.3-2.9 125=86, 685/665=45, 687/667=33, 684/664=32...(17) H LEU 45 - H ARG 346 far 0 100 0 - 9.2-16.2 H GLN 64 - H ARG 346 far 0 78 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.70 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 3.9-4.5 3.0/663=65, 4.6/126=61, 3.6/1576=53, 3.6/1653=33...(18) H ARG 44 - H ARG 346 far 0 92 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 90 2.9-3.7 130/124=44, 129/121=39, 3.6/579=36, 52/647=28...(7) HA LEU 87 - H ARG 44 far 0 78 0 - 4.9-7.6 HA ALA 95 - H GLU 354 far 0 53 0 - 6.3-12.6 HA ALA 95 - H GLU 54 far 0 53 0 - 6.8-11.9 HA GLU 41 - H ARG 344 far 0 99 0 - 8.2-14.2 HA LEU 87 - H ARG 344 far 0 78 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.5-4.1 160/121=69, 5.0/698=57, 5.3/740=43, 6.9=30...(9) HA LEU 87 - H ALA 43 far 0 93 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.73: HA GLU 41 + H LEU 45 OK 73 100 90 82 2.9-4.8 160/124=63, 5.4/680=24, 650/7.8=17, 129/8.0=15 HA LEU 87 - H LEU 45 far 0 65 0 - 5.3-8.5 HA GLU 41 - H LEU 345 far 0 100 0 - 9.0-15.8 HA LEU 87 - H LEU 345 far 0 65 0 - 9.9-12.2 Violated in 4 structures by 0.04 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 1.8-3.1 4.6=82, 2.4/674=81, 2.4/675=80, 101/3.0=75...(13) QD PHE 47 - H PHE 347 far 0 99 0 - 7.4-9.9 Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.3-2.6 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(12) H ARG 48 - H PHE 347 far 0 99 0 - 6.8-11.7 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.7-2.9 3.0=100 HA PHE 47 - H PHE 347 far 0 98 0 - 6.3-12.5 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 8 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.4-3.6 3.6=100 HA ALA 42 - H ARG 44 far 12 80 15 - 4.0-5.3 HA LEU 96 - H GLU 54 far 2 95 3 - 4.0-8.6 HA LEU 68 - H ARG 44 far 2 72 3 - 3.5-7.1 HA LEU 68 - H ARG 344 far 0 72 0 - 6.6-9.6 HA LEU 96 - H GLU 354 far 0 95 0 - 6.7-12.4 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.0-8.3 HA GLU 90 - H ARG 44 far 0 69 0 - 8.6-11.6 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 2 assignments used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 2.3-2.9 138=96, 762/3.3=48, 4.3/1989=33, 759/1958=30...(10) H CYS 49 - H ARG 348 far 0 96 0 - 6.8-12.4 Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.3-2.6 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(12) H PHE 47 - H ARG 348 far 0 100 0 - 6.8-11.7 HE21 GLN 64 - H ARG 348 far 0 100 0 - 6.9-9.6 HE21 GLN 64 - H ARG 48 far 0 100 0 - 8.2-12.4 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 2 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.5-2.3 4.3=100 QD PHE 47 - H ARG 348 far 0 99 0 - 5.5-9.3 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 2 assignments used, quality = 0.97: H ARG 48 + H CYS 49 OK 97 100 100 97 2.3-2.9 135=77, 3.3/762=44, 1989/4.3=28, 1958/759=27...(10) H ARG 48 - H CYS 349 far 0 100 0 - 6.8-12.4 Violated in 0 structures by 0.00 A. Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-3.1 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(10) HE22 GLN 64 - H CYS 349 far 0 78 0 - 5.8-9.3 H PHE 50 - H CYS 349 far 0 100 0 - 6.2-12.0 HE22 GLN 64 - H CYS 49 far 0 78 0 - 6.7-11.7 QD PHE 92 - H CYS 49 far 0 71 0 - 9.7-12.1 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 5 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 4.5=100 H HIS 51 - H PHE 350 far 0 100 0 - 5.1-8.4 H ALA 63 - H PHE 350 far 0 100 0 - 5.6-9.0 H ALA 63 - H PHE 50 far 0 100 0 - 7.5-10.5 H GLU 90 - H PHE 50 far 0 76 0 - 9.7-13.1 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 2 assignments used, quality = 1.00: H CYS 49 + H PHE 50 OK 100 100 100 100 2.2-3.1 139=98, 761/4.4=32, 760/773=31, 3.6/770=29...(10) H CYS 49 - H PHE 350 far 0 100 0 - 6.2-12.0 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 6 assignments used, quality = 0.98: QD PHE 50 + H HIS 51 OK 97 97 100 100 1.1-2.9 75=87, 81/796=71, 2.5/781=57, 2.2/76=36...(12) HD2 HIS 51 + H HIS 51 OK 23 100 25 92 2.2-5.4 4.0/782=49, 4.0/2055=45, 320=37, 69/6.3=20...(8) QD PHE 50 - H HIS 351 far 0 97 0 - 4.8-8.0 HD2 HIS 51 - H HIS 351 far 0 100 0 - 4.8-11.6 QE PHE 92 - H HIS 51 far 0 92 0 - 6.8-11.5 QE PHE 92 - H HIS 351 far 0 92 0 - 8.3-12.9 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 2 out of 9 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.6 4.5=100 HE22 GLN 64 + H HIS 51 OK 29 78 53 71 1.6-6.4 394/2029=46, 4.6/786=45, 8.7/2406=4 HE22 GLN 64 - H HIS 351 poor 20 78 25 - 3.0-8.7 H PHE 50 - H HIS 351 far 0 100 0 - 5.1-8.4 QD PHE 92 - H HIS 51 far 0 71 0 - 6.7-10.8 HE22 GLN 59 - H HIS 351 far 0 81 0 - 7.7-13.6 QD PHE 92 - H HIS 351 far 0 71 0 - 8.8-11.7 HZ PHE 92 - H HIS 51 far 0 100 0 - 9.1-13.4 HE22 GLN 59 - H HIS 51 far 0 81 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.7-2.9 3.0=100 HA HIS 51 - H HIS 351 far 10 100 10 - 3.0-7.5 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 2 assignments used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 2.7-3.3 3.6=100 HA CYS 49 - H PHE 350 far 0 100 0 - 4.9-11.9 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 2 assignments used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 3.0=100 HA CYS 49 - H CYS 349 far 0 99 0 - 5.3-13.4 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 2 assignments used, quality = 0.00: HA ALA 61 + H ARG 48 far 0 99 0 - 7.9-9.8 HA ALA 61 + H ARG 348 far 0 99 0 - 8.1-10.8 Violated in 20 structures by 3.81 A. Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 3.4-4.3 4.6=100 H THR 56 - H TYR 352 far 7 95 8 - 4.2-7.6 H HIS 51 - H TYR 352 far 5 100 5 - 3.6-8.3 H THR 56 - H TYR 52 far 0 95 0 - 5.4-7.8 H ALA 63 - H TYR 352 far 0 100 0 - 5.8-9.1 H ALA 63 - H TYR 52 far 0 100 0 - 8.6-11.0 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 3.3-4.2 2.1/791=90, 62=80, 41/2.9=60, 61/4.6=44...(9) QD TYR 52 - H TYR 352 far 0 92 0 - 4.5-7.7 Violated in 3 structures by 0.01 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.1-3.3 61=98, 3.7/2073=71, 62/4.6=46, 2088/2093=37...(10) QD TYR 52 - H GLU 353 far 7 99 8 - 1.8-8.0 Violated in 2 structures by 0.01 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.82: HA HIS 51 + H TYR 52 OK 82 100 100 82 2.1-2.3 3.6=70, 5.2/791=21, 6.7/149=11, 4.6/152=9 HA HIS 51 - H TYR 352 far 0 100 0 - 3.9-7.6 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 5.05 A increased from 4.75 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 99 100 100 99 1.8-5.0 4.6/151=73, 69/2.9=67, 5.9=62, 320/4.6=47...(7) QD PHE 50 + H TYR 52 OK 89 92 98 100 2.9-5.3 ~72=59, 75/4.6=57, 5.9/151=52, ~262=46...(13) QD PHE 50 - H TYR 352 far 7 92 8 - 3.7-7.8 HD2 HIS 51 - H TYR 352 lone 1 100 23 2 3.0-9.6 QE PHE 92 - H TYR 52 far 0 97 0 - 6.0-11.0 QE PHE 92 - H TYR 352 far 0 97 0 - 6.5-11.5 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 1.6-2.6 154=96, 1707/2.9=65, 2186/3.6=35, 4.0/812=30...(11) H THR 56 - H ALA 355 far 0 100 0 - 5.5-10.0 H HIS 51 - H ALA 55 far 0 100 0 - 8.5-10.6 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 4 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.6-2.6 153=100, 2.9/1707=66, 3.6/2186=37, 812/4.0=31...(11) H ALA 55 - H THR 356 far 0 100 0 - 5.5-10.0 H ASP 120 - H THR 56 far 0 97 0 - 8.0-10.7 H ASP 120 - H THR 356 far 0 97 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 3 out of 6 assignments used, quality = 0.98: HB THR 56 + H THR 56 OK 93 97 100 96 2.1-2.9 112/3.0=49, 2.1/818=44, 2119=44, 2103/814=23...(10) HA THR 56 + H THR 56 OK 65 65 100 100 2.8-2.9 3.0=100 HA ALA 55 + H THR 56 OK 26 100 28 94 3.0-3.6 3.6=61, 2.1/1707=50, 2.9/153=35, ~2106=17...(9) HA THR 56 - H THR 356 far 0 65 0 - 3.4-8.4 HB THR 56 - H THR 356 far 0 97 0 - 4.3-10.9 HA ALA 55 - H THR 356 far 0 100 0 - 6.7-11.5 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 8 assignments used, quality = 0.89: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 2.9=100 HB THR 56 - H ALA 55 far 2 63 3 - 3.5-4.6 HA GLU 53 - H ALA 55 far 2 60 3 - 3.5-4.2 HA GLU 53 - H ALA 355 far 0 60 0 - 4.1-8.4 HA THR 56 - H ALA 55 far 0 98 0 - 4.4-5.0 HB THR 56 - H ALA 355 far 0 63 0 - 4.6-10.4 HA THR 56 - H ALA 355 far 0 98 0 - 4.7-8.0 HA ALA 55 - H ALA 355 far 0 89 0 - 5.6-10.3 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.7 2.9=100 HA3 GLY 57 - H GLY 357 far 0 92 0 - 3.7-9.7 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.89: H GLU 53 + H GLY 57 OK 76 98 83 94 2.7-4.5 2093/823=57, 1775/827=44, 5.6/2185=38, 2120/4.4=30...(7) H GLU 54 + H GLY 57 OK 53 100 58 92 4.2-4.8 3.0/2185=63, 4.8/823=44, 5.8/8151=30, 6.3/2124=24...(6) H GLU 53 - H GLY 357 far 5 98 5 - 4.2-8.1 H GLU 54 - H GLY 357 far 2 100 3 - 4.9-8.4 Violated in 7 structures by 0.10 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.69: HA GLU 41 + H ARG 44 OK 69 79 100 88 2.9-3.7 130/124=40, 129/121=38, 3.6/579=37, 52/54=27...(7) HA LEU 87 - H ARG 44 far 0 60 0 - 4.9-7.6 HA ALA 95 - H GLU 354 far 0 76 0 - 6.3-12.6 HA ALA 95 - H GLU 54 far 0 76 0 - 6.8-11.9 HA GLU 41 - H ARG 344 far 0 79 0 - 8.2-14.2 HA LEU 87 - H ARG 344 far 0 60 0 - 9.0-11.8 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): 3 out of 6 assignments used, quality = 0.99: H LEU 62 + H GLN 59 OK 97 97 100 100 4.2-5.5 173/162=76, 883/838=74, 877/2.9=63, 4.4/8308=63...(15) H LEU 62 + H GLN 359 OK 39 97 40 100 4.7-7.8 881/3.2=86, 4.4/8218=72, 880/4.9=61, 1661/8135=36...(15) H LEU 93 + H GLN 359 OK 30 100 43 70 3.1-7.6 1173/8218=32, 4.6/164=11, 1661/8135=11, 2304/8308=10...(13) H LEU 93 - H GLN 59 far 0 100 0 - 6.6-8.4 H GLN 64 - H GLN 59 far 0 100 0 - 7.3-8.7 H GLN 64 - H GLN 359 far 0 100 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.49 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.95: H ALA 61 + H GLN 59 OK 95 98 98 99 3.5-4.6 172/4.7=59, 872/3.5=58, 2.9/1672=29, 6.5/837=25...(18) H GLY 94 - H GLN 359 lone 5 76 35 17 1.2-7.2 4.5/161=7, 432/164=4, 4.7/163=4, 1181/3358=3 H ALA 61 - H GLN 359 far 2 98 3 - 4.3-6.6 H GLY 94 - H GLN 59 far 0 76 0 - 7.6-10.7 H ARG 123 - H GLN 59 far 0 99 0 - 8.0-9.9 Violated in 3 structures by 0.04 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 2 out of 11 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.1-2.8 3.9/837=59, 165=58, 3.5/2219=54, 3.5/835=53...(21) HE21 GLN 59 + H GLN 359 OK 54 98 58 96 1.7-5.3 850/8135=43, 165=26, 1.7/164=24, 3.5/835=23...(22) H ALA 95 - H GLN 359 poor 14 95 48 30 2.2-5.2 6.3/3367=6, 1112/3352=5, 7.0/3358=5, 439/161=4...(10) H GLY 57 - H GLN 59 far 5 97 5 - 4.5-7.1 HE21 GLN 101 - H GLN 359 far 0 99 0 - 5.1-7.0 H GLY 57 - H GLN 359 far 0 97 0 - 6.2-10.2 HE21 GLN 64 - H GLN 59 far 0 71 0 - 6.6-9.3 H ALA 95 - H GLN 59 far 0 95 0 - 7.0-9.4 HE21 GLN 101 - H GLN 59 far 0 99 0 - 7.3-10.2 H LEU 122 - H GLN 59 far 0 87 0 - 8.3-9.9 HE21 GLN 64 - H GLN 359 far 0 71 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 3 out of 6 assignments used, quality = 0.99: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.0-3.1 3.9/837=61, 3.5/2219=55, 3.5/835=55, 1.7/165=52...(22) HE22 GLN 59 + H GLN 359 OK 66 97 70 97 2.1-5.5 856/8135=42, 167=28, 1.7/163=27, 3.5/835=24...(26) QD PHE 92 + H GLN 359 OK 37 99 43 88 1.5-5.8 2308/8218=41, 2.2/133=15, 1656/8135=13, 152/3.9=12...(26) QD PHE 92 - H GLN 59 far 12 99 13 - 4.4-6.3 H LEU 96 - H GLN 359 poor 11 97 23 50 2.2-5.9 3.0/3367=12, 1183/3.9=9, 2162/5.6=8, 4.9/3358=8...(9) H LEU 96 - H GLN 59 far 0 97 0 - 6.0-8.2 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 3 out of 7 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 99 100 100 99 1.1-2.8 2219/3.5=54, 837/3.9=53, 835/3.5=48, 163=46...(17) H GLN 59 + HE21 GLN 359 OK 44 100 48 93 1.7-5.3 163=26, 167/1.7=21, 835/3.5=21, 2211/3.9=18...(25) H ALA 116 + HE21 GLN 359 OK 25 97 35 73 3.5-8.3 2.9/850=20, 978/852=19, ~856=14, ~2206=13...(12) H ALA 116 - HE21 GLN 59 far 2 97 3 - 4.3-7.2 H GLN 101 - HE21 GLN 59 far 0 100 0 - 6.7-10.0 H GLN 101 - HE21 GLN 359 far 0 100 0 - 7.4-11.5 H LEU 89 - HE21 GLN 359 far 0 95 0 - 8.0-13.4 Violated in 1 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 59 - HE22 GLN 359 lone 4 100 23 17 1.6-5.4 3.5/828=4, 2222/3.5=3, 850/856=3, 3.9/854=2...(7) H ALA 95 - HE22 GLN 359 far 0 99 0 - 3.0-7.7 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 4.8-9.7 H GLY 57 - HE22 GLN 359 far 0 100 0 - 5.0-10.6 H GLY 57 - HE22 GLN 59 far 0 100 0 - 5.8-9.0 H ALA 95 - HE22 GLN 59 far 0 99 0 - 6.2-9.9 H LEU 122 - HE22 GLN 59 far 0 71 0 - 6.7-8.8 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 7.2-10.3 H LEU 122 - HE22 GLN 359 far 0 71 0 - 7.8-11.9 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 3 out of 7 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 99 100 100 100 1.0-3.1 2219/3.5=57, 837/3.9=56, 835/3.5=51, 165/1.7=49...(23) H GLN 59 + HE22 GLN 359 OK 55 100 58 95 2.1-5.5 164=26, 163/1.7=24, 835/3.5=22, 2211/3.9=19...(31) H ALA 116 + HE22 GLN 59 OK 38 97 43 92 3.9-5.4 2.9/856=45, ~850=33, 6.4/868=27, ~1658=25...(12) H ALA 116 - HE22 GLN 359 far 14 97 15 - 2.9-7.1 H GLN 101 - HE22 GLN 359 far 0 100 0 - 6.2-12.2 H GLN 101 - HE22 GLN 59 far 0 100 0 - 6.9-10.6 H LEU 89 - HE22 GLN 359 far 0 95 0 - 7.9-12.3 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 6 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 HE22 GLN 59 - HE21 GLN 359 poor 19 85 23 - 1.6-5.4 QD PHE 92 - HE21 GLN 359 far 7 92 8 - 2.2-6.7 H LEU 96 - HE21 GLN 359 far 0 100 0 - 3.3-8.5 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 5.1-7.0 H LEU 96 - HE21 GLN 59 far 0 100 0 - 5.8-9.7 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 2.7-3.6 3.5=100 HA PRO 58 + H GLN 359 OK 43 100 48 91 1.4-5.5 1625/8135=41, 3.8/2166=21, 2.3/2176=19, 2.3/2172=16...(18) HA GLU 125 - H GLN 59 far 0 83 0 - 8.1-17.6 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.21: HA3 GLY 57 + H GLN 59 OK 21 92 23 100 3.0-5.4 1.8/831=88, 3.7/834=59, 3.7/832=56, 5.6/836=43...(8) HA3 GLY 57 - H GLN 359 far 0 92 0 - 5.9-9.4 HA PRO 109 - H GLN 359 far 0 73 0 - 9.8-14.9 Violated in 20 structures by 1.26 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 5.48 A increased from 4.38 A): 2 out of 6 assignments used, quality = 0.96: H LEU 62 + H GLU 60 OK 95 95 100 100 4.1-5.3 177/174=92, 882/5.8=61, 877/3.6=57, 3.6/2256=54...(16) H LEU 62 + H GLU 360 OK 31 95 35 95 4.5-7.7 881/4.0=75, 880/5.4=54, 2215/3.6=22, 882/1671=15...(9) H GLN 64 - H GLU 60 far 0 78 0 - 5.8-6.8 H LEU 93 - H GLU 360 far 0 65 0 - 5.9-10.0 H GLN 64 - H GLU 360 far 0 78 0 - 7.5-10.4 H LEU 93 - H GLU 60 far 0 65 0 - 8.4-10.2 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 5 assignments used, quality = 0.97: H ALA 61 + H GLU 60 OK 97 99 100 99 2.7-3.0 174=87, 2252/862=34, 4.1/2250=30, 2.9/1671=20...(13) H ALA 61 - H GLU 360 far 10 99 10 - 2.9-5.8 H GLY 94 - H GLU 360 far 0 78 0 - 4.7-9.8 H GLY 94 - H GLU 60 far 0 78 0 - 8.7-11.6 H ARG 123 - H GLU 60 far 0 99 0 - 9.3-11.2 Violated in 2 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 1.6-3.0 177=100, 882/2.9=55, 176/178=35, 875/872=18...(15) H GLN 64 - H ALA 61 far 0 100 0 - 3.8-5.0 H LEU 93 - H ALA 361 far 0 98 0 - 4.9-10.0 H LEU 62 - H ALA 361 far 0 100 0 - 5.3-7.7 H LEU 93 - H ALA 61 far 0 98 0 - 6.9-8.9 H GLN 64 - H ALA 361 far 0 100 0 - 7.4-8.9 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.7-3.0 172=99, 862/4.1=36, 2250/4.1=34, 1671/2.9=22...(13) H GLU 60 - H ALA 361 far 17 100 18 - 2.9-5.8 Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: H GLU 60 + H LEU 62 far 12 98 13 - 4.1-5.3 H GLU 60 + H LEU 362 far 0 98 0 - 4.5-7.7 H CYS 69 + H LEU 62 far 0 100 0 - 9.4-11.1 H CYS 69 + H LEU 362 far 0 100 0 - 9.6-12.9 Violated in 18 structures by 0.27 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.97: H ALA 63 + H LEU 62 OK 97 100 100 97 2.0-3.2 179=51, 899/883=43, 901/885=34, 178/177=33...(15) H ALA 63 - H LEU 362 far 0 100 0 - 4.6-7.1 H HIS 51 - H LEU 62 far 0 99 0 - 5.7-8.8 H GLU 90 - H LEU 362 far 0 90 0 - 5.7-10.7 H GLU 90 - H LEU 62 far 0 90 0 - 6.7-9.8 H HIS 51 - H LEU 362 far 0 99 0 - 6.7-10.4 H ALA 117 - H LEU 62 far 0 60 0 - 6.9-8.1 H THR 56 - H LEU 62 far 0 92 0 - 10.0-11.9 H ALA 117 - H LEU 362 far 0 60 0 - 10.0-12.2 Violated in 1 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 = 0.98: H ALA 61 + H LEU 62 OK 98 100 100 98 1.6-3.0 173=84, 2.9/882=50, 178/176=31, 872/875=15...(15) H GLY 94 - H LEU 362 far 5 92 5 - 1.8-6.8 H ALA 61 - H LEU 362 far 0 100 0 - 5.3-7.7 H GLY 94 - H LEU 62 far 0 92 0 - 6.2-8.5 Violated in 1 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 4.14 A increased from 3.31 A): 1 out of 4 assignments used, quality = 0.91: H ALA 61 + H ALA 63 OK 91 99 98 95 3.0-4.3 177/176=74, 6.5/897=24, 6.7/899=23, 6.7/901=23...(9) H GLY 94 - H ALA 363 far 2 78 3 - 4.3-8.7 H ALA 61 - H ALA 363 far 0 99 0 - 5.1-7.3 H GLY 94 - H ALA 63 far 0 78 0 - 6.9-11.0 Violated in 4 structures by 0.04 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 3.01 A increased from 2.83 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 99 100 100 99 2.0-3.2 176=86, 883/899=38, 885/901=31, 177/178=30...(15) H GLN 64 + H ALA 63 OK 94 99 98 97 1.8-3.0 180=82, 911/900=49, 201/202=21, 907/895=21...(15) H LEU 62 - H ALA 363 far 0 100 0 - 4.6-7.1 H LEU 93 - H ALA 363 far 0 97 0 - 4.9-9.2 H GLN 64 - H ALA 363 far 0 99 0 - 6.1-9.1 H LEU 93 - H ALA 63 far 0 97 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 7 assignments used, quality = 0.94: H ALA 63 + H GLN 64 OK 94 99 100 95 1.8-3.0 900/911=54, 179=48, 202/201=28, 895/907=24...(16) H HIS 51 - H GLN 64 far 0 97 0 - 4.8-7.9 H HIS 51 - H GLN 364 far 0 97 0 - 5.9-8.9 H ALA 63 - H GLN 364 far 0 99 0 - 6.1-9.1 H GLU 90 - H GLN 364 far 0 97 0 - 6.3-11.3 H GLU 90 - H GLN 64 far 0 97 0 - 8.8-11.4 H ALA 117 - H GLN 64 far 0 73 0 - 9.6-11.4 Violated in 1 structures by 0.01 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 6 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 1.5-2.7 201=75, 4.3/2343=31, 4.3/2347=29, 1698/1697=27...(19) H ARG 66 - H GLN 64 far 5 65 8 - 3.2-5.3 HE ARG 44 - H GLN 64 far 0 90 0 - 6.0-11.0 H LEU 65 - H GLN 364 far 0 83 0 - 7.2-9.1 H ARG 66 - H GLN 364 far 0 65 0 - 7.3-10.0 HE ARG 44 - H GLN 364 far 0 90 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 5 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 364 far 0 68 0 - 3.2-7.7 H PHE 50 - HE21 GLN 64 far 0 68 0 - 4.7-8.8 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 8.0-13.7 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 8.4-12.9 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 4 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 64 - HE22 GLN 364 far 0 99 0 - 8.0-13.7 H PHE 47 - HE22 GLN 64 far 0 99 0 - 8.2-13.1 H PHE 47 - HE22 GLN 364 far 0 99 0 - 8.6-12.2 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 5 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 0 97 0 - 4.7-8.5 HA THR 56 + HE22 GLN 64 far 0 65 0 - 5.4-9.2 HB THR 56 + HE22 GLN 364 far 0 97 0 - 7.3-14.4 HA THR 56 + HE22 GLN 364 far 0 65 0 - 9.5-12.7 HA ALA 55 + HE22 GLN 64 far 0 100 0 - 9.8-12.9 Violated in 20 structures by 1.97 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 5.20 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.63: HA ALA 61 + HE21 GLN 64 OK 63 63 100 100 1.8-5.1 2349/3.5=76, 2329/912=72, 2332/4.6=63, 2330/4.6=51...(11) HA ALA 61 - HE21 GLN 364 far 2 63 3 - 5.1-8.9 HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.5-7.7 HB THR 56 - HE21 GLN 364 far 0 100 0 - 7.3-13.5 Violated in 0 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 5.14 A increased from 4.57 A): 3 out of 6 assignments used, quality = 0.97: QD PHE 92 + H LEU 62 OK 93 96 98 100 1.5-4.9 2.2/187=69, 1852/3.0=61, 2395/887=50, 2760/886=48...(20) QD PHE 92 + H LEU 362 OK 35 96 45 81 3.3-6.1 147/4.8=21, 147/888=19, 2395/887=17, 106=13...(19) HE22 GLN 59 + H LEU 362 OK 31 90 35 97 4.1-8.0 3.9/881=73, 3.5/880=73, 857/4.8=18, 5.5/2215=14...(13) HE22 GLN 59 - H LEU 62 far 9 90 10 - 4.8-7.8 H LEU 96 - H LEU 62 far 7 100 8 - 4.6-7.7 H LEU 96 - H LEU 362 far 0 100 0 - 5.5-7.9 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.50 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.95: QE PHE 92 + H LEU 62 OK 95 99 98 99 1.5-5.6 ~1852=50, 2.2/186=50, 166/4.4=48, 132=39...(20) QE PHE 92 - H LEU 362 far 10 99 10 - 4.9-7.4 HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.1-12.3 HD2 HIS 51 - H LEU 362 far 0 83 0 - 9.2-13.1 Violated in 2 structures by 0.04 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.85 A increased from 4.57 A): 1 out of 8 assignments used, quality = 0.97: H GLN 64 + HE21 GLN 64 OK 97 100 98 100 2.5-5.0 2339/912=83, 908/3.5=80, 1697/917=68, 2343/4.6=63...(13) H LEU 62 - HE21 GLN 64 far 10 97 10 - 4.3-7.6 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 7.2-11.2 H LEU 93 - HE21 GLN 64 far 0 100 0 - 7.4-14.1 H LEU 62 - HE21 GLN 364 far 0 97 0 - 7.5-10.5 HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 7.6-12.3 H GLN 64 - HE21 GLN 364 far 0 100 0 - 7.7-11.4 H LEU 93 - HE21 GLN 364 far 0 100 0 - 9.1-13.5 Violated in 3 structures by 0.03 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 - 6.1-9.7 H ALA 42 - HE22 GLN 371 far 0 100 0 - 6.9-12.6 H ALA 43 - HE22 GLN 371 far 0 96 0 - 7.8-12.8 H ALA 42 - HE22 GLN 71 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 7.1-9.4 Violated in 20 structures by 7.99 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 0 57 0 - 5.0-8.6 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 6.4-8.0 HA ALA 43 + HE21 GLN 371 far 0 57 0 - 9.0-12.3 Violated in 20 structures by 2.54 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + H GLN 71 OK 99 100 100 100 2.8-3.2 225=99, 3.9/275=44, 2622/271=28, 5.1/272=25...(9) HZ2 TRP 72 - H GLN 371 far 2 93 3 - 3.7-6.4 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 5.8-8.1 QE PHE 47 - H GLN 71 far 0 87 0 - 6.6-8.2 H TRP 72 - H GLN 371 far 0 100 0 - 7.5-9.9 QE PHE 47 - H GLN 371 far 0 87 0 - 8.3-10.2 Violated in 0 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 98 2.7-3.7 198=84, 986/2544=34, 4.0/2551=34, 200/97=26...(15) H CYS 69 - H ARG 370 far 0 96 0 - 6.7-9.4 H LEU 65 - H ARG 70 far 0 63 0 - 7.0-9.1 H LEU 65 - H ARG 370 far 0 63 0 - 7.8-10.2 Violated in 5 structures by 0.02 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 1 out of 8 assignments used, quality = 0.61: HH2 TRP 72 + H ARG 70 OK 61 90 78 87 2.6-4.4 4.3/136=44, 2601/2599=37, 2602/2597=33, 200/2551=22...(8) H GLU 67 - H ARG 70 poor 16 99 25 66 3.8-5.2 199/194=32, 217/7.9=16, 951/8.7=14, 2531/7.8=9...(9) HZ2 TRP 72 - H ARG 370 poor 11 89 50 24 1.4-3.7 186/2551=9, 188/4.7=7, 199/198=5, 2538/3.6=4 HZ2 TRP 72 - H ARG 70 far 9 89 10 - 4.0-6.2 QE PHE 47 - H ARG 70 far 5 95 5 - 4.3-6.1 HH2 TRP 72 - H ARG 370 lone 4 90 43 10 2.7-5.2 200/2551=6, 2549/2544=3 H GLU 67 - H ARG 370 far 0 99 0 - 4.8-8.2 QE PHE 47 - H ARG 370 far 0 95 0 - 7.1-8.9 Violated in 9 structures by 0.73 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 67 + H ARG 70 far 7 97 8 - 3.7-5.8 HA GLU 67 + H ARG 370 far 0 97 0 - 4.6-8.1 HA LEU 86 + H ARG 370 far 0 96 0 - 7.6-12.3 HA LEU 86 + H ARG 70 far 0 96 0 - 7.6-10.4 HA GLU 76 + H ARG 70 far 0 98 0 - 9.0-13.3 Violated in 18 structures by 0.58 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 2.4-2.6 3.0=100 HA ARG 70 - H ARG 370 far 0 99 0 - 5.4-8.4 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 6 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.7-3.7 194=90, 4.7/986=37, 2551/2552=36, 97/200=27...(15) H LEU 73 - H CYS 69 far 0 89 0 - 5.7-7.2 H ARG 70 - H CYS 369 far 0 95 0 - 6.7-9.4 H LEU 73 - H CYS 369 far 0 89 0 - 7.2-11.2 H GLU 41 - H CYS 69 far 0 96 0 - 7.5-11.4 H GLU 41 - H CYS 369 far 0 96 0 - 9.6-11.9 Violated in 2 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.13 A increased from 3.89 A): 2 out of 8 assignments used, quality = 0.93: H GLU 67 + H CYS 69 OK 87 99 93 95 2.8-4.6 963/959=60, 951/6.6=24, 3.6/8158=21, 3.0/2246=19...(13) QE PHE 47 + H CYS 69 OK 45 95 50 96 3.3-5.1 2.2/200=67, 91=43, 311/986=40, 312/2552=22...(10) HZ2 TRP 72 - H CYS 369 poor 14 89 43 37 2.3-6.8 138/6.9=17, 186/2552=9, 188/4.0=8, 195/194=6 H GLU 67 - H CYS 369 far 7 99 8 - 3.8-7.5 HZ2 TRP 72 - H CYS 69 far 4 89 5 - 3.8-7.4 HH2 TRP 72 - H CYS 69 far 2 90 3 - 3.6-6.8 HH2 TRP 72 - H CYS 369 far 2 90 3 - 4.4-7.8 QE PHE 47 - H CYS 369 far 0 95 0 - 4.9-7.9 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.83: QD PHE 47 + H CYS 69 OK 83 90 93 99 1.6-4.3 301/4.1=48, 2.2/91=48, 2511/2515=45, 96=44...(10) QD PHE 47 - H CYS 369 far 0 90 0 - 5.3-8.2 Violated in 16 structures by 0.19 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 1.5-2.7 181=83, 180/202=34, 2343/4.3=33, 2347/4.3=32...(19) H LEU 62 - H LEU 65 far 0 93 0 - 4.3-5.0 H GLN 64 - H LEU 365 far 0 100 0 - 7.2-9.1 H LEU 93 - H LEU 65 far 0 100 0 - 7.6-10.7 H LEU 62 - H LEU 365 far 0 93 0 - 7.6-9.6 H LEU 93 - H LEU 365 far 0 100 0 - 8.6-11.2 H LEU 45 - H LEU 365 far 0 76 0 - 9.4-11.8 H LEU 45 - H LEU 65 far 0 76 0 - 9.5-11.1 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 6 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 3.1-3.9 180/201=78, 3.6/203=65, 2.9/934=54, 895/2340=39...(14) H HIS 51 - H LEU 65 far 0 89 0 - 5.3-8.2 H ALA 63 - H LEU 365 far 0 93 0 - 5.7-8.4 H GLU 90 - H LEU 65 far 0 100 0 - 6.8-9.5 H GLU 90 - H LEU 365 far 0 100 0 - 7.0-9.8 H HIS 51 - H LEU 365 far 0 89 0 - 8.2-9.8 Violated in 1 structures by 0.01 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 8 assignments used, quality = 0.84: HA LEU 62 + H LEU 65 OK 84 92 93 99 2.7-3.8 3.6/202=44, 2293=39, 2368/936=33, 2369/937=32...(15) HA ARG 66 - H LEU 65 far 0 100 0 - 4.5-5.4 HA GLU 113 - H LEU 65 far 0 100 0 - 7.5-9.8 HA LEU 62 - H LEU 365 far 0 92 0 - 7.7-9.7 HA3 GLY 94 - H LEU 365 far 0 99 0 - 8.0-11.8 HD3 PRO 112 - H LEU 65 far 0 97 0 - 8.2-11.1 HA ARG 66 - H LEU 365 far 0 100 0 - 8.4-10.5 HA3 GLY 94 - H LEU 65 far 0 99 0 - 9.7-12.3 Violated in 6 structures by 0.19 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 9 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 100 100 2.9-3.4 3.6=100 HA ALA 63 + H LEU 65 OK 69 97 73 99 3.1-4.4 3.6/201=60, 3.0/202=50, 2.1/934=46, 4.8/203=38...(16) HA ALA 63 - H LEU 365 far 0 97 0 - 4.6-6.1 HA PHE 50 - H LEU 65 far 0 60 0 - 5.0-8.4 HA GLN 64 - H LEU 365 far 0 99 0 - 6.5-10.2 HA PHE 50 - H LEU 365 far 0 60 0 - 7.6-9.6 HA TYR 52 - H LEU 65 far 0 97 0 - 8.2-11.5 HD2 PRO 112 - H LEU 65 far 0 81 0 - 9.3-11.5 HA TYR 52 - H LEU 365 far 0 97 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 4 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 65 - H LEU 365 far 0 99 0 - 6.0-7.9 HA LEU 89 - H LEU 65 far 0 97 0 - 7.5-9.5 HA LEU 89 - H LEU 365 far 0 97 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.59: HA ALA 61 + H LEU 65 OK 59 90 65 100 3.0-4.5 3665=80, 2332/4.3=60, 2329/2340=48, 2349/5.3=47...(13) HA ALA 61 - H LEU 365 far 0 90 0 - 7.1-8.4 Violated in 17 structures by 0.58 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 5.39 A increased from 4.31 A): 1 out of 8 assignments used, quality = 1.00: H GLN 64 + H ARG 66 OK 100 100 100 100 3.2-5.3 3.6/2319=79, 181/4.6=78, 2390/943=40, 2389/4.2=36...(15) H LEU 62 - H ARG 66 far 14 93 15 - 5.1-6.4 H GLN 64 - H ARG 366 far 0 100 0 - 7.3-10.0 H LEU 93 - H ARG 66 far 0 100 0 - 7.8-10.8 H LEU 62 - H ARG 366 far 0 93 0 - 8.0-11.0 H LEU 45 - H ARG 66 far 0 76 0 - 8.3-10.6 H LEU 45 - H ARG 366 far 0 76 0 - 9.0-11.4 H LEU 93 - H ARG 366 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 8 assignments used, quality = 0.92: H GLU 67 + H ARG 66 OK 92 100 93 100 1.9-3.5 210=96, 3.8/941=45, 953/942=34, 954/943=20...(17) QE PHE 47 - H ARG 366 poor 17 83 48 43 1.2-4.1 2437/3.1=9, 2432/4.3=6, 93/3.6=5, 2397/5.0=5...(13) QE PHE 47 - H ARG 66 far 4 83 5 - 3.1-5.1 HH2 TRP 72 - H ARG 366 far 0 98 0 - 5.0-8.0 HZ2 TRP 72 - H ARG 366 far 0 73 0 - 5.4-8.1 HH2 TRP 72 - H ARG 66 far 0 98 0 - 5.9-9.4 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 6.9-9.9 H GLU 67 - H ARG 366 far 0 100 0 - 7.3-10.2 Violated in 5 structures by 0.08 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.93: H ARG 66 + H GLU 67 OK 93 99 95 99 1.9-3.5 209=84, 941/3.8=45, 942/953=34, 943/954=20...(17) H ARG 66 - H GLU 367 far 0 99 0 - 7.3-10.2 Violated in 5 structures by 0.07 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.4-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 40 92 48 92 2.8-4.3 8202/945=31, 203/4.6=28, 4.8/2319=25, 2368/946=22...(13) HA ARG 66 - H ARG 366 far 0 100 0 - 7.4-9.6 HD3 PRO 112 - H ARG 66 far 0 97 0 - 7.5-9.8 HA LEU 62 - H ARG 366 far 0 92 0 - 7.5-10.6 HA GLU 113 - H ARG 66 far 0 100 0 - 7.6-10.3 HA LYS 80 - H ARG 66 far 0 99 0 - 9.0-12.2 HA3 GLY 94 - H ARG 366 far 0 99 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 7 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 2.9-3.6 3.6=100 HA LEU 65 - H ARG 366 far 0 93 0 - 5.7-7.6 HA LEU 89 - H ARG 66 far 0 100 0 - 5.8-8.3 HA GLN 59 - H ARG 366 far 0 73 0 - 7.8-11.1 HA GLN 59 - H ARG 66 far 0 73 0 - 8.0-9.2 HA LEU 89 - H ARG 366 far 0 100 0 - 8.7-11.0 HA GLN 82 - H ARG 66 far 0 81 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 64 + H ARG 66 poor 18 90 20 - 3.1-5.7 HA ALA 63 + H ARG 66 far 0 100 0 - 4.0-5.6 HA ALA 63 + H ARG 366 far 0 100 0 - 5.1-7.0 HA GLN 64 + H ARG 366 far 0 90 0 - 6.8-10.9 HD2 PRO 112 + H ARG 66 far 0 60 0 - 8.0-10.0 HA ARG 74 + H ARG 66 far 0 63 0 - 9.8-14.1 Violated in 14 structures by 0.39 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 0 out of 7 assignments used, quality = 0.00: HA GLN 64 - H GLU 67 poor 18 99 23 83 3.2-5.5 2454/950=36, 2453/2468=35, 6.2/954=16, 6.8/210=16...(10) HA ALA 63 - H GLU 67 far 0 97 0 - 4.8-7.4 HA ALA 63 - H GLU 367 far 0 97 0 - 5.9-8.1 HA GLN 64 - H GLU 367 far 0 99 0 - 7.2-11.3 HA PHE 50 - H GLU 67 far 0 60 0 - 7.6-11.3 HA PHE 50 - H GLU 367 far 0 60 0 - 9.2-10.9 HA ARG 74 - H GLU 67 far 0 83 0 - 9.2-12.7 Violated in 20 structures by 0.59 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.5-2.9 3.0=100 HA GLU 67 - H GLU 367 far 0 89 0 - 7.6-11.3 HA GLU 60 - H GLU 67 far 0 63 0 - 8.7-11.1 HA GLU 60 - H GLU 367 far 0 63 0 - 9.4-12.8 HA LEU 86 - H GLU 367 far 0 100 0 - 9.5-12.7 HA LEU 86 - H GLU 67 far 0 100 0 - 9.9-12.5 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 4 assignments used, quality = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 1.8-3.3 963=80, 973/3.3=46, 2477/950=28, 2476/2468=23...(13) H LEU 68 - H GLU 367 far 0 85 0 - 6.5-10.1 H LEU 89 - H GLU 67 far 0 73 0 - 6.7-8.7 H LEU 89 - H GLU 367 far 0 73 0 - 9.0-11.8 Violated in 2 structures by 0.01 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.6-2.9 2.9=100 HA CYS 69 - H CYS 369 far 0 97 0 - 5.4-9.1 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 5 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.1-4.8 HD2 PRO 75 - H GLN 371 far 0 99 0 - 9.4-12.5 HB3 SER 79 - H GLN 71 far 0 100 0 - 9.6-12.8 HA ARG 46 - H GLN 71 far 0 97 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.36: HA GLU 67 + H GLN 71 OK 36 89 45 91 2.9-4.9 2481=79, 5.4/2516=33, 2596/5.0=28, 1323/276=9 HA GLU 67 - H GLN 371 far 0 89 0 - 6.0-9.3 HA GLU 76 - H GLN 71 far 0 100 0 - 6.6-11.6 HA3 GLY 39 - H GLN 371 far 0 90 0 - 9.7-12.5 HA GLU 76 - H GLN 371 far 0 100 0 - 9.9-14.7 Violated in 20 structures by 1.31 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 3.5-3.6 3.6=100 HA ARG 70 - H GLN 371 far 0 99 0 - 7.8-10.0 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 6 assignments used, quality = 0.90: H ARG 70 + H GLN 71 OK 90 95 100 95 2.9-3.4 3.3/276=51, 4.6=44, 2607/5.0=22, 2603/5.0=21...(14) H LEU 73 - H GLN 71 far 0 89 0 - 3.9-4.6 H LEU 73 - H GLN 371 far 0 89 0 - 6.4-9.8 H GLU 41 - H GLN 371 far 0 96 0 - 6.4-9.5 H ARG 70 - H GLN 371 far 0 95 0 - 7.6-10.3 H GLU 41 - H GLN 71 far 0 96 0 - 8.0-11.1 Violated in 5 structures by 0.01 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.3-3.0 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(17) H ARG 103 - H GLU 99 far 0 98 0 - 4.9-5.9 H ILE 100 - H GLU 399 far 0 100 0 - 8.5-11.3 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 3 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.3-3.0 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(17) H GLU 99 - H ARG 103 far 0 99 0 - 4.9-5.9 H GLU 99 - H ILE 400 far 0 100 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.98: H GLN 71 + H TRP 72 OK 98 99 100 99 2.8-3.2 193=94, 275/3.9=42, 271/2622=26, 272/5.1=24...(9) H GLN 71 - H TRP 372 far 0 99 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 16 assignments used, quality = 0.98: H VAL 104 + H ARG 103 OK 86 88 100 98 2.2-2.9 486=70, 3.6/239=36, 3569/3568=28, 738/244=23...(17) H LEU 73 + H TRP 72 OK 85 93 100 92 1.5-2.0 315=66, 4.6/228=24, 289/291=23, 751/3.9=15...(12) H ARG 70 - H TRP 72 far 0 90 0 - 4.1-4.6 H ARG 124 - H ARG 103 far 0 65 0 - 5.3-10.5 H VAL 104 - H ILE 100 far 0 83 0 - 5.4-6.3 H GLY 121 - H ARG 403 far 0 88 0 - 5.4-8.5 H ARG 124 - H ILE 100 far 0 60 0 - 5.9-10.7 H ARG 70 - H TRP 372 far 0 90 0 - 6.2-9.1 H GLU 41 - H TRP 72 far 0 92 0 - 7.3-8.8 H GLY 121 - H ARG 103 far 0 88 0 - 7.5-10.1 H GLY 121 - H ILE 400 far 0 83 0 - 7.6-11.0 H GLY 121 - H ILE 100 far 0 83 0 - 7.8-9.8 H LEU 73 - H TRP 372 far 0 93 0 - 8.0-10.3 H ARG 124 - H ARG 403 far 0 65 0 - 8.0-13.5 H GLU 41 - H TRP 372 far 0 92 0 - 8.9-12.1 H ARG 124 - H ILE 400 far 0 60 0 - 9.3-14.4 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 2 assignments used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.7-2.9 3.0=100 HA TRP 72 - H TRP 372 far 0 100 0 - 8.9-11.2 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.89: HB3 TRP 72 + H TRP 72 OK 89 100 93 96 2.8-3.2 2640=69, 2641/315=35, 2633/1652=33, 124/5.7=20...(13) HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.0-12.8 QB TYR 52 - H ILE 100 far 0 75 0 - 7.3-9.8 HB3 TRP 72 - H TRP 372 far 0 100 0 - 8.3-10.5 QB TYR 52 - H ILE 400 far 0 75 0 - 9.5-12.5 Violated in 3 structures by 0.08 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 4.20 A increased from 3.36 A): 1 out of 6 assignments used, quality = 1.00: HB2 TRP 72 + H TRP 72 OK 100 100 100 100 3.1-4.0 3.9=100 QD ARG 123 - H ILE 100 poor 13 90 28 51 3.2-5.6 2729/3488=40, ~3549=7, ~3548=7, ~421=4 QD ARG 123 - H ARG 403 far 0 94 0 - 4.7-10.2 QD ARG 123 - H ILE 400 far 0 90 0 - 5.4-8.6 QD ARG 123 - H ARG 103 far 0 94 0 - 5.5-9.0 HB2 TRP 72 - H TRP 372 far 0 100 0 - 7.5-9.8 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 7 assignments used, quality = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.0-3.1 458=81, 2.9/242=52, 3.6/244=33, ~3558=14...(17) H ALA 102 - H ILE 100 far 2 96 3 - 3.4-4.4 H GLY 106 - H ARG 103 far 0 99 0 - 4.8-5.5 H LEU 84 - H TRP 72 far 0 63 0 - 6.3-9.9 H ALA 102 - H ILE 400 far 0 96 0 - 8.9-11.6 H GLY 106 - H ILE 100 far 0 97 0 - 9.1-10.1 H LEU 84 - H TRP 372 far 0 63 0 - 9.8-12.7 Violated in 1 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 12 assignments used, quality = 0.94: H GLN 101 + H ILE 100 OK 94 95 100 99 2.0-2.1 454=84, 474/3.0=34, 1136/3495=27, 3493/3492=20...(19) H GLN 101 - H ARG 103 far 0 92 0 - 3.5-4.2 H LEU 68 - H TRP 72 far 0 90 0 - 7.0-8.3 H GLY 127 - H ARG 103 far 0 79 0 - 8.0-18.8 H GLY 127 - H ARG 403 far 0 79 0 - 8.2-21.0 H GLN 59 - H ILE 400 far 0 83 0 - 8.3-11.0 H LEU 68 - H TRP 372 far 0 90 0 - 8.7-11.7 H ALA 116 - H ILE 100 far 0 100 0 - 9.1-12.0 H GLN 101 - H ILE 400 far 0 95 0 - 9.1-11.3 H ALA 116 - H ARG 103 far 0 98 0 - 9.3-12.4 H GLN 59 - H ILE 100 far 0 83 0 - 9.4-11.5 H GLY 127 - H ILE 100 far 0 83 0 - 9.9-18.8 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): 4 out of 35 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 1.9-3.3 1674=60, 422/3.0=55, 2.1/3495=51, 3.2/233=46...(20) QD1 ILE 100 + H ILE 100 OK 46 97 48 100 1.7-3.6 2.1/233=61, 3488=58, 2.1/237=55, 3.0/1674=41...(23) QQG VAL 104 + H ARG 103 OK 38 81 48 99 3.0-4.7 3.2/486=50, 3501/244=37, 4.5/239=33, 1586/3.6=28...(19) QD1 LEU 122 + H ARG 103 OK 30 75 48 86 2.6-4.4 3559/3.0=24, 3543/3568=23, 3994=23, 3556/3566=23...(11) ?HB3 LEU 73 - H TRP 72 poor 18 89 20 - 3.4-4.1 QG1 VAL 77 - H TRP 72 far 12 83 15 - 2.4-6.6 QD2 LEU 122 - H ARG 103 far 11 73 15 - 3.0-6.7 QG2 VAL 77 - H TRP 72 far 2 89 3 - 3.2-7.1 QD2 LEU 122 - H ILE 100 far 0 76 0 - 3.6-8.6 QD1 LEU 122 - H ILE 100 far 0 78 0 - 3.9-7.2 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.0-6.6 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.5-5.6 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.5-5.9 HB3 LEU 96 - H ILE 100 far 0 60 0 - 5.3-7.1 QD1 ILE 100 - H ILE 400 far 0 97 0 - 5.5-7.6 QG2 ILE 100 - H ILE 400 far 0 98 0 - 5.8-7.7 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.8-9.5 QG1 VAL 77 - H TRP 372 far 0 83 0 - 6.1-9.2 QG2 ILE 100 - H ARG 403 far 0 96 0 - 6.4-9.5 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.5-9.5 QD1 ILE 100 - H ARG 403 far 0 94 0 - 6.8-9.4 QG2 VAL 77 - H TRP 372 far 0 89 0 - 6.9-10.8 QD2 LEU 118 - H ARG 103 far 0 70 0 - 7.3-9.7 HB3 LEU 96 - H ILE 400 far 0 60 0 - 7.8-11.0 QD2 LEU 86 - H TRP 372 far 0 90 0 - 7.9-11.5 QD2 LEU 122 - H ARG 403 far 0 73 0 - 8.2-12.3 QQG VAL 104 - H ILE 400 far 0 85 0 - 8.4-11.2 QD2 LEU 122 - H ILE 400 far 0 76 0 - 8.7-13.9 QD1 LEU 122 - H ARG 403 far 0 75 0 - 9.1-12.4 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.1-11.0 QQG VAL 104 - H ARG 403 far 0 81 0 - 9.2-11.4 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.6-11.1 QD2 LEU 118 - H ARG 403 far 0 70 0 - 9.7-12.1 QG1 VAL 88 - H TRP 372 far 0 77 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.92: HG13 ILE 100 + H ILE 100 OK 92 100 93 100 1.8-3.1 3490=70, 1.8/237=65, 2.1/3488=56, 2.9/3495=48...(20) HG3 LYS 80 - H TRP 72 far 0 89 0 - 4.9-10.6 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.1-6.9 HG13 ILE 100 - H ILE 400 far 0 100 0 - 8.3-11.1 HG3 LYS 80 - H TRP 372 far 0 89 0 - 8.3-15.2 HG13 ILE 100 - H ARG 403 far 0 98 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.41: QD1 LEU 96 + H ILE 100 OK 41 92 45 100 3.4-5.6 2.1/284=65, 1140/454=56, 3463/3495=49, 3468/3492=46...(20) QD1 LEU 96 - H ARG 103 far 13 89 15 - 4.2-6.6 QD1 LEU 96 - H ILE 400 far 0 92 0 - 8.0-10.4 QD1 LEU 96 - H ARG 403 far 0 89 0 - 8.8-11.9 Violated in 7 structures by 0.15 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.06 A increased from 2.88 A): 1 out of 24 assignments used, quality = 0.81: HG2 ARG 103 + H ARG 103 OK 81 87 95 98 1.7-3.6 2.9/3568=41, 2.9/3566=39, 3564=39, 1.8/3562=38...(15) HB ILE 100 - H ILE 100 far 0 100 0 - 3.4-3.7 HB3 ARG 74 - H TRP 72 far 0 71 0 - 3.9-6.5 HB ILE 100 - H ARG 103 far 0 99 0 - 4.0-5.8 HG2 ARG 123 - H ILE 100 far 0 100 0 - 4.1-7.6 HG LEU 84 - H TRP 72 far 0 90 0 - 4.2-9.5 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.2-6.7 HG2 ARG 123 - H ARG 403 far 0 98 0 - 4.8-12.0 HG LEU 87 - H TRP 72 far 0 87 0 - 5.6-9.0 HG LEU 84 - H TRP 372 far 0 90 0 - 5.8-11.4 HB3 ARG 124 - H ARG 403 far 0 83 0 - 6.1-16.3 HG2 ARG 123 - H ARG 103 far 0 98 0 - 6.1-11.0 HG2 ARG 123 - H ILE 400 far 0 100 0 - 6.8-11.6 HB3 ARG 74 - H TRP 372 far 0 71 0 - 6.9-11.3 HB3 ARG 124 - H ARG 103 far 0 83 0 - 7.5-13.5 HB3 ARG 124 - H ILE 400 far 0 87 0 - 7.5-17.1 HG LEU 86 - H TRP 72 far 0 84 0 - 7.6-11.6 HB ILE 100 - H ILE 400 far 0 100 0 - 7.7-9.7 HG LEU 87 - H TRP 372 far 0 87 0 - 7.8-10.4 HG LEU 86 - H TRP 372 far 0 84 0 - 8.1-11.8 HB ILE 100 - H ARG 403 far 0 99 0 - 8.6-10.9 HB3 ARG 124 - H ILE 100 far 0 87 0 - 8.6-12.9 HB3 GLU 41 - H TRP 72 far 0 67 0 - 8.8-10.0 HB3 GLU 41 - H TRP 372 far 0 67 0 - 9.2-13.6 Violated in 3 structures by 0.09 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.33 A increased from 3.14 A): 1 out of 13 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.5-3.4 3492=67, 1.8/233=66, 2.1/3488=51, 2.9/3495=44...(20) QG ARG 74 - H TRP 72 poor 17 89 30 65 2.7-5.3 286/193=32, 4.3/291=25, 6.4/1341=9, 6.6/315=8...(6) ?HB3 LEU 73 - H TRP 72 poor 8 41 20 - 3.4-4.1 QB ALA 43 - H TRP 72 far 4 51 8 - 3.6-4.7 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.4-6.2 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.7-6.9 QG ARG 66 - H TRP 372 far 0 85 0 - 4.8-9.0 HB3 LEU 122 - H ILE 100 far 0 96 0 - 4.9-9.1 QG ARG 74 - H TRP 372 far 0 89 0 - 6.0-9.9 QG ARG 66 - H TRP 72 far 0 85 0 - 7.7-10.3 QB ALA 43 - H TRP 372 far 0 51 0 - 8.8-11.0 HG12 ILE 100 - H ILE 400 far 0 100 0 - 8.8-11.2 Violated in 2 structures by 0.01 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 HA ILE 100 - H ARG 103 far 15 98 15 - 2.9-3.9 HD2 PRO 75 - H TRP 72 far 8 78 10 - 2.9-4.9 HD2 PRO 75 - H TRP 372 far 0 78 0 - 6.5-9.7 HB3 SER 79 - H TRP 72 far 0 73 0 - 9.0-12.4 HA ILE 100 - H ILE 400 far 0 100 0 - 9.6-11.8 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 14 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.7-2.9 3.0=97, 3.0/3568=36, 3.0/3566=35, 3.6/486=34...(13) HA GLU 99 - H ILE 100 far 0 87 0 - 3.4-3.5 HA PRO 98 - H ARG 103 far 0 99 0 - 3.5-5.2 HA PRO 98 - H ILE 100 far 0 97 0 - 3.6-4.5 HA GLU 99 - H ARG 103 far 0 90 0 - 3.8-5.0 HA GLU 76 - H TRP 72 far 0 60 0 - 4.8-9.8 HA PRO 98 - H ILE 400 far 0 97 0 - 6.0-8.9 HA ARG 103 - H ILE 100 far 0 89 0 - 6.7-7.7 HA LEU 118 - H ARG 403 far 0 71 0 - 7.0-10.6 HA LEU 118 - H ARG 103 far 0 71 0 - 7.9-10.4 HA PRO 98 - H ARG 403 far 0 99 0 - 9.6-11.8 HA LEU 118 - H ILE 400 far 0 68 0 - 9.7-13.7 HA LEU 86 - H TRP 72 far 0 68 0 - 9.8-12.7 HA LEU 118 - H ILE 100 far 0 68 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 4.04 A increased from 3.41 A): 3 out of 16 assignments used, quality = 0.98: QD ARG 103 + H ARG 103 OK 92 99 93 100 1.9-4.5 3560=85, 2.5/235=82, 3552/3.0=65, 3.3/3568=62...(20) HD3 PRO 97 + H ILE 100 OK 64 99 65 100 3.9-4.9 2.3/3418=60, 3.0/246=58, 2728/3488=55, 2.3/3419=42...(14) HA LEU 73 + H TRP 72 OK 22 95 25 95 4.3-4.6 3.0/315=57, 3.6/291=47, 4.1/1341=28, 1853=27...(9) HD2 ARG 70 - H TRP 72 far 7 90 8 - 4.2-6.1 HD2 ARG 70 - H TRP 372 far 0 90 0 - 4.9-8.3 QD ARG 103 - H ILE 100 far 0 97 0 - 5.7-7.0 HA LEU 73 - H TRP 372 far 0 95 0 - 5.9-9.4 QD ARG 124 - H ARG 103 far 0 89 0 - 6.3-13.9 QD ARG 124 - H ARG 403 far 0 89 0 - 6.4-14.7 QD ARG 124 - H ILE 400 far 0 85 0 - 6.6-16.1 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.8-8.5 QD ARG 46 - H TRP 72 far 0 82 0 - 7.3-10.0 HD3 PRO 97 - H ILE 400 far 0 99 0 - 7.8-11.3 QD ARG 124 - H ILE 100 far 0 85 0 - 8.4-13.0 QD ARG 103 - H ARG 403 far 0 99 0 - 9.5-16.0 QD ARG 103 - H ILE 400 far 0 97 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 28 assignments used, quality = 0.00: QB ARG 70 + H TRP 72 far 0 60 0 - 3.7-4.2 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.1-5.9 QB ARG 70 + H TRP 372 far 0 60 0 - 4.2-6.2 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.4-5.7 HB VAL 104 + H ARG 103 far 0 95 0 - 4.4-6.1 QB ARG 123 + H ILE 100 far 0 77 0 - 5.0-7.3 HB3 GLU 125 + H ARG 103 far 0 89 0 - 5.1-13.1 HB VAL 104 + H ILE 100 far 0 92 0 - 5.5-9.0 QB ARG 123 + H ARG 403 far 0 81 0 - 5.5-9.3 HG LEU 122 + H ARG 103 far 0 87 0 - 5.6-6.8 HB3 GLU 125 + H ILE 100 far 0 85 0 - 5.7-12.8 QB ARG 123 + H ARG 103 far 0 81 0 - 6.0-10.1 HB3 GLU 125 + H ARG 403 far 0 89 0 - 6.1-16.7 HG LEU 122 + H ILE 100 far 0 83 0 - 6.2-9.1 HB2 LEU 93 + H ARG 103 far 0 78 0 - 6.4-9.9 HB3 GLN 101 + H ILE 400 far 0 99 0 - 6.4-10.8 HG LEU 118 + H ARG 103 far 0 87 0 - 7.2-9.8 QB ARG 123 + H ILE 400 far 0 77 0 - 7.3-10.0 HB2 LEU 93 + H ILE 100 far 0 75 0 - 7.7-11.5 QB ARG 46 + H TRP 72 far 0 55 0 - 7.9-10.2 HB3 GLU 81 + H TRP 72 far 0 87 0 - 7.9-14.1 HG LEU 122 + H ARG 403 far 0 87 0 - 9.0-12.9 HG LEU 118 + H ILE 100 far 0 83 0 - 9.0-11.2 HB3 GLU 125 + H ILE 400 far 0 85 0 - 9.3-17.2 HB2 LEU 65 + H TRP 72 far 0 93 0 - 9.6-12.4 HB3 GLN 101 + H ARG 403 far 0 100 0 - 9.7-12.5 HB2 GLU 53 + H ILE 400 far 0 77 0 - 9.8-15.2 HG LEU 118 + H ARG 403 far 0 87 0 - 10.0-12.7 Violated in 20 structures by 0.68 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 10 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.0-2.9 1794=79, 2.9/230=46, 3558/3.0=35, 5.0/244=18...(15) QB ALA 102 - H ILE 100 far 0 98 0 - 4.4-5.2 HB3 LEU 118 - H ARG 103 far 0 76 0 - 5.8-8.0 QB ALA 55 - H ILE 400 far 0 95 0 - 6.0-11.5 QB ALA 42 - H TRP 72 far 0 95 0 - 7.4-8.7 HB3 LEU 118 - H ILE 100 far 0 73 0 - 8.0-11.3 QB ALA 102 - H ILE 400 far 0 98 0 - 8.6-11.1 HB3 LEU 118 - H ARG 403 far 0 76 0 - 9.1-13.1 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 13 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.7-2.9 2.1/3453=62, 3450=55, 416/3.6=46, 1192/224=37...(18) HG2 GLN 101 - H ILE 100 far 4 78 5 - 3.0-6.6 HG2 GLN 101 - H ARG 103 far 0 75 0 - 4.7-7.2 HG2 GLN 101 - H ILE 400 far 0 78 0 - 5.3-10.4 QG GLU 99 - H ARG 103 far 0 90 0 - 5.4-6.1 HB2 LEU 87 - H TRP 72 far 0 58 0 - 6.0-8.8 QG GLU 99 - H ILE 400 far 0 93 0 - 8.2-10.5 HG2 GLN 101 - H ARG 403 far 0 75 0 - 8.3-12.1 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.7-10.1 HG2 GLU 67 - H TRP 372 far 0 65 0 - 8.9-12.6 QG GLU 99 - H ARG 403 far 0 90 0 - 9.7-12.7 HB VAL 88 - H TRP 72 far 0 49 0 - 9.7-12.3 HB2 LEU 87 - H TRP 372 far 0 58 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.38: HA GLN 101 + H ARG 103 OK 38 97 40 98 3.6-5.1 3.6/230=59, 738/486=51, 5.0/242=37, 3501/5.4=30...(15) HA GLN 101 - H ILE 100 far 0 94 0 - 4.7-4.9 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.7-10.6 HA GLN 101 - H ILE 400 far 0 94 0 - 8.8-12.5 Violated in 20 structures by 0.55 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 0 out of 26 assignments used, quality = 0.00: HA VAL 104 + H ARG 103 far 0 65 0 - 4.9-5.4 HD3 PRO 98 + H ILE 400 far 0 94 0 - 4.9-7.9 HD3 PRO 58 + H ILE 400 far 0 96 0 - 5.1-7.5 HD2 PRO 97 + H ILE 100 far 0 97 0 - 5.2-5.8 HD3 PRO 98 + H ILE 100 far 0 94 0 - 5.2-5.8 QA GLY 128 + H ARG 103 far 0 93 0 - 5.6-17.8 HA GLU 54 + H ILE 400 far 0 97 0 - 5.6-11.5 HD3 PRO 58 + H ILE 100 far 0 96 0 - 5.8-7.7 HA GLU 81 + H TRP 72 far 0 91 0 - 6.1-12.1 QA GLY 128 + H ARG 403 far 0 93 0 - 6.4-20.7 HA GLU 54 + H ILE 100 far 0 97 0 - 6.4-9.6 QA GLY 128 + H ILE 100 far 0 90 0 - 6.8-17.5 HD3 PRO 98 + H ARG 103 far 0 97 0 - 7.0-8.5 HA ARG 66 + H TRP 72 far 0 65 0 - 7.1-8.6 HA VAL 104 + H ILE 100 far 0 62 0 - 7.2-8.8 HD2 PRO 40 + H TRP 72 far 0 72 0 - 7.2-10.4 HD3 PRO 58 + H ARG 403 far 0 98 0 - 7.5-11.4 HD3 PRO 58 + H ARG 103 far 0 98 0 - 7.7-11.5 HD2 PRO 97 + H ILE 400 far 0 97 0 - 7.8-11.8 HD2 PRO 126 + H ARG 403 far 0 100 0 - 8.0-19.9 HA ARG 66 + H TRP 372 far 0 65 0 - 8.0-10.5 HD3 PRO 98 + H ARG 403 far 0 97 0 - 8.2-12.2 HD2 PRO 97 + H ARG 103 far 0 99 0 - 8.4-9.9 HD2 PRO 126 + H ILE 100 far 0 99 0 - 8.7-16.4 HD2 PRO 126 + H ARG 103 far 0 100 0 - 8.9-16.7 HD2 PRO 40 + H TRP 372 far 0 72 0 - 9.1-12.5 Violated in 20 structures by 0.20 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 9 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 99 3.2-3.6 2.3/3418=63, 3416=45, 2.3/3419=44, 3395/233=36...(13) HB2 CYS 69 - H TRP 72 far 2 95 3 - 4.1-6.3 HD3 ARG 44 - H TRP 72 far 0 94 0 - 4.6-7.8 HD3 ARG 44 - H TRP 372 far 0 94 0 - 4.9-10.6 HB2 CYS 69 - H TRP 372 far 0 95 0 - 6.7-11.0 HB2 PRO 97 - H ARG 103 far 0 81 0 - 6.8-7.8 HG2 MET 83 - H TRP 72 far 0 92 0 - 6.8-10.3 HB2 PRO 97 - H ILE 400 far 0 77 0 - 7.0-11.1 HG2 MET 83 - H TRP 372 far 0 92 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.82 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.98: HA CYS 69 + H TRP 72 OK 98 100 100 98 3.6-4.9 2553/228=54, 2537/5.4=43, 2638/3.9=39, 123/5.7=39...(10) HD2 ARG 66 - H TRP 372 far 0 76 0 - 6.0-11.1 HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.2-12.4 HA CYS 69 - H TRP 372 far 0 100 0 - 9.2-10.9 HB2 PHE 92 - H ARG 103 far 0 90 0 - 9.9-13.3 Violated in 1 structures by 0.01 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 10 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 far 7 100 8 - 4.2-8.4 HH2 TRP 72 - HE1 TRP 372 far 2 63 3 - 4.3-9.3 H TRP 72 - HE1 TRP 372 far 0 73 0 - 4.5-6.4 H TRP 72 - HE1 TRP 72 far 0 73 0 - 4.7-6.3 H GLU 67 - HE1 TRP 372 far 0 87 0 - 5.0-9.4 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 5.4-8.7 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 5.9-10.4 H GLU 67 - HE1 TRP 72 far 0 87 0 - 7.0-11.8 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 6 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 - 4.1-8.7 H LEU 86 - HE1 TRP 72 far 0 95 0 - 4.3-8.3 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 5.6-10.3 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 8.3-12.4 H LEU 86 - HE1 TRP 372 far 0 95 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 1 out of 3 assignments used, quality = 0.42: HA LEU 87 + HE1 TRP 72 OK 42 85 50 99 2.1-5.5 3.0/252=78, 121/2.8=77, 120/5.0=64, 3.7/264=35...(6) HA LEU 87 - HE1 TRP 372 far 0 85 0 - 7.0-9.3 HA PRO 38 - HE1 TRP 72 far 0 99 0 - 8.7-12.3 Violated in 1 structures by 0.01 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 5.01 A increased from 4.71 A): 3 out of 8 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 99 4.9-5.2 5.3=86, 2633/258=48, 220/2.6=42, 124/5.3=42...(11) QB PRO 40 + HE1 TRP 72 OK 87 95 98 94 1.9-5.3 1567/2.6=74, ~51=64, 5.8/264=20, 230/5.3=12...(7) HA ARG 44 + HE1 TRP 72 OK 27 90 30 100 3.1-8.5 3.0/256=62, 4.0/263=50, ~54=49, ~226=48...(10) HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 5.6-9.0 HA ARG 44 - HE1 TRP 372 far 0 90 0 - 5.7-9.5 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 6.2-12.2 QB PRO 40 - HE1 TRP 372 far 0 95 0 - 7.8-11.0 HD3 ARG 78 - HE1 TRP 372 far 0 76 0 - 9.4-16.1 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 1 out of 7 assignments used, quality = 0.20: HB2 LEU 87 + HE1 TRP 72 OK 20 57 38 95 1.8-6.7 3.0/250=57, ~190=41, ~121=40, 3.0/264=32...(8) HB2 LEU 87 - HE1 TRP 372 far 1 57 3 - 5.0-9.9 HG2 GLU 41 - HE1 TRP 72 far 0 85 0 - 5.3-6.8 HB VAL 88 - HE1 TRP 72 far 0 68 0 - 6.1-10.1 HG3 GLU 76 - HE1 TRP 72 far 0 95 0 - 6.7-12.9 HG3 GLU 76 - HE1 TRP 372 far 0 95 0 - 6.7-14.7 HB VAL 88 - HE1 TRP 372 far 0 68 0 - 8.4-12.5 Violated in 5 structures by 0.23 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 5.05 A increased from 4.75 A): 2 out of 6 assignments used, quality = 0.75: HD3 ARG 44 + HE1 TRP 72 OK 68 78 88 100 2.2-5.0 1836=61, 3.0/263=60, 3.6/256=57, ~185=54...(13) HB2 CYS 69 + HE1 TRP 72 OK 22 92 28 88 3.3-7.8 ~2537=47, ~188=34, 186/2.8=27, 200/5.0=24...(8) HB2 CYS 69 - HE1 TRP 372 poor 14 92 43 35 3.0-5.8 186/2.8=13, ~188=12, 200/5.0=6, ~2538=5 HG2 MET 83 - HE1 TRP 72 far 10 98 10 - 2.8-9.9 HD3 ARG 44 - HE1 TRP 372 far 6 78 8 - 2.5-8.5 HG2 MET 83 - HE1 TRP 372 far 0 98 0 - 9.3-13.9 Violated in 4 structures by 0.12 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.32 A increased from 5.01 A): 1 out of 7 assignments used, quality = 0.80: ?HB3 LEU 73 + HE1 TRP 72 OK 80 83 98 99 2.1-5.3 191/2.8=99 HB3 LEU 86 - HE1 TRP 72 far 10 99 10 - 1.6-9.2 ?HB3 LEU 73 - HE1 TRP 372 far 6 83 8 - 4.3-8.3 HB3 LEU 65 - HE1 TRP 72 far 2 100 3 - 5.6-11.2 HB3 LEU 86 - HE1 TRP 372 far 0 99 0 - 6.4-10.9 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 7.6-10.2 HB3 LEU 65 - HE1 TRP 372 far 0 100 0 - 8.1-12.2 Violated in 1 structures by 0.02 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 12 assignments used, quality = 0.62: HB2 ARG 44 + HE1 TRP 72 OK 62 89 70 99 1.2-7.5 ~226=67, 2.9/263=63, 3.6/1836=57, ~199=48...(10) HB3 LEU 68 - HE1 TRP 72 far 7 100 8 - 2.9-9.3 ?HB3 LEU 73 - HE1 TRP 372 far 3 60 5 - 4.3-8.3 HB2 ARG 44 - HE1 TRP 372 far 2 89 3 - 4.4-9.6 HG3 ARG 70 - HE1 TRP 372 lone 2 98 50 4 2.3-5.0 8.1/253=3 HB3 LEU 68 - HE1 TRP 372 far 0 100 0 - 5.6-10.3 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 6.2-11.8 HB3 LYS 80 - HE1 TRP 372 far 0 81 0 - 7.9-15.4 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 8.2-9.7 HB3 ARG 78 - HE1 TRP 372 far 0 98 0 - 9.2-14.2 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 9.7-15.6 Violated in 5 structures by 0.53 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 12 assignments used, quality = 0.40: QB ALA 43 + HE1 TRP 72 OK 40 99 40 100 3.0-5.6 223/2.6=98, 2633/5.3=54, 1630/5.3=54, 125/5.3=49...(12) QG ARG 74 - HE1 TRP 372 far 8 60 13 - 3.2-7.6 QG ARG 66 - HE1 TRP 372 far 7 73 10 - 4.0-8.3 ?HB3 LEU 73 - HE1 TRP 372 far 2 46 5 - 4.3-8.3 ?HB3 LEU 73 - HE1 TRP 72 lone 1 46 98 3 2.1-5.3 125/5.3=2 QB ALA 43 - HE1 TRP 372 far 0 99 0 - 5.5-8.2 HG2 LYS 80 - HE1 TRP 372 far 0 99 0 - 6.0-16.8 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 6.6-13.1 QG ARG 48 - HE1 TRP 372 far 0 100 0 - 6.9-15.7 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 7.4-11.1 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.6-12.0 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 7.6-9.9 Violated in 10 structures by 0.12 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 5.05 A increased from 4.48 A): 2 out of 10 assignments used, quality = 0.73: ?HB3 LEU 73 + HE1 TRP 72 OK 57 100 98 59 2.1-5.3 193/2.8=59 QD2 LEU 86 + HE1 TRP 72 OK 36 100 38 96 1.7-6.4 3052/252=62, ~3081=52, 6.3/250=35, 193/2.8=33...(8) ?HB3 LEU 73 - HE1 TRP 372 far 5 100 5 - 4.3-8.3 QG2 VAL 77 - HE1 TRP 72 far 2 99 3 - 4.6-9.8 QG1 VAL 77 - HE1 TRP 372 far 2 98 3 - 5.0-9.0 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 5.5-8.4 QG2 VAL 77 - HE1 TRP 372 far 0 99 0 - 6.2-10.7 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 6.5-9.2 QD2 LEU 86 - HE1 TRP 372 far 0 100 0 - 6.5-11.1 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 8.6-10.2 Violated in 0 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 5.11 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.79: ?HB3 LEU 73 + HE1 TRP 72 OK 71 91 98 80 2.1-5.3 194/2.8=68, 2650/8.8=36 QD1 LEU 86 + HE1 TRP 72 OK 29 92 33 97 3.7-7.1 3081/2.8=71, 3068/262=40, 6.3/250=35, 7.1/252=31...(8) QD1 LEU 86 - HE1 TRP 372 far 5 92 5 - 4.8-9.7 ?HB3 LEU 73 - HE1 TRP 372 far 5 91 5 - 4.3-8.3 Violated in 1 structures by 0.00 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 5.07 A increased from 4.77 A): 3 out of 6 assignments used, quality = 0.75: HB3 ARG 44 + HE1 TRP 72 OK 50 100 50 100 1.2-6.3 226/2.6=81, 1.8/256=75, 2.9/263=61, 3.6/1836=54...(10) QD1 LEU 73 + HE1 TRP 72 OK 32 98 33 100 3.5-6.8 2.1/262=68, 3.1/255=62, ~198=59, ~191=45...(19) ?HB3 LEU 73 + HE1 TRP 72 OK 28 41 98 72 2.1-5.3 210/5.3=29, 283/7.4=17, 195/2.8=14, 217/5.9=13...(8) QD1 LEU 73 - HE1 TRP 372 poor 14 98 25 55 2.6-6.8 1930/1791=22, 206/5.0=18, 195/2.8=16, 217/5.9=9...(6) HB3 ARG 44 - HE1 TRP 372 far 2 100 3 - 5.0-10.4 ?HB3 LEU 73 - HE1 TRP 372 far 2 41 5 - 4.3-8.3 Violated in 0 structures by 0.00 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 73 + HE1 TRP 72 OK 87 100 88 100 1.7-5.7 1791=99, 198/2.8=94, 3.1/255=72, 207/5.0=54...(19) QD2 LEU 73 - HE1 TRP 372 far 12 100 13 - 4.4-8.3 Violated in 2 structures by 0.02 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.50 A increased from 5.40 A): 1 out of 2 assignments used, quality = 0.80: HG3 ARG 44 + HE1 TRP 72 OK 80 100 80 100 2.6-6.1 199/2.8=89, 2.9/256=73, 3.0/1836=69, ~226=59...(16) HG3 ARG 44 - HE1 TRP 372 far 12 100 13 - 3.7-10.0 Violated in 6 structures by 0.39 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 2 out of 17 assignments used, quality = 0.43: HG LEU 87 + HE1 TRP 72 OK 25 85 30 99 3.7-6.5 190/2.8=81, 3.0/252=69, 3.7/250=54, 203/5.0=34...(10) HB3 GLU 41 + HE1 TRP 72 OK 24 99 40 60 3.5-6.0 ~52=38, 7.6/258=23, 5.8/251=16 HG LEU 86 - HE1 TRP 72 far 16 90 18 - 3.7-8.4 QE MET 83 - HE1 TRP 72 far 11 90 13 - 4.4-8.3 HB2 LEU 86 - HE1 TRP 72 far 5 71 8 - 2.9-9.3 HB3 ARG 74 - HE1 TRP 372 far 5 99 5 - 3.7-9.3 HG LEU 87 - HE1 TRP 372 far 4 85 5 - 5.1-10.0 HG LEU 84 - HE1 TRP 372 far 2 60 3 - 4.3-11.8 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 5.3-11.6 QE MET 83 - HE1 TRP 372 far 0 90 0 - 6.2-10.1 HB2 LEU 86 - HE1 TRP 372 far 0 71 0 - 6.3-12.6 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.7-11.6 HG LEU 86 - HE1 TRP 372 far 0 90 0 - 6.9-10.9 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 7.7-13.3 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.1-11.3 HB3 GLU 41 - HE1 TRP 372 far 0 99 0 - 8.5-13.8 QB ARG 48 - HE1 TRP 372 far 0 99 0 - 8.7-15.2 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 6 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.1-3.5 3.5=100 HA ARG 44 - HE22 GLN 71 far 2 83 3 - 2.6-8.1 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 4.6-10.5 HA ARG 44 - HE22 GLN 371 far 0 83 0 - 5.2-9.5 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.0-10.9 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 9.0-10.7 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 6 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.6 3.5=100 HA ARG 44 - HE21 GLN 71 far 2 83 3 - 1.7-6.7 HA ARG 44 - HE21 GLN 371 far 0 83 0 - 4.9-8.2 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 4.9-9.1 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.5-10.6 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.6-10.1 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 3.1-4.1 3.5=100 HG2 GLU 81 - HE22 GLN 71 far 0 99 0 - 7.8-16.6 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 5 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 3.2-5.2 2467=100, 2469/1.7=94, 1.8/2471=69, ~2473=65...(8) HG2 PRO 40 - HE22 GLN 371 far 2 96 3 - 4.2-11.5 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 6.1-9.0 HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 8.1-14.7 HG3 GLU 76 - HE22 GLN 71 far 0 60 0 - 8.7-15.2 Violated in 2 structures by 0.01 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 71 far 0 95 0 - 7.2-15.2 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 4.27 A increased from 3.80 A): 1 out of 6 assignments used, quality = 0.97: HG3 GLU 67 + HE21 GLN 71 OK 97 100 98 100 2.1-4.3 2469=100, 1.8/2473=63, 2467/1.7=59, ~2471=39...(8) HG2 PRO 40 - HE21 GLN 371 far 0 96 0 - 5.7-10.2 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 5.8-8.9 HG3 GLU 76 - HE21 GLN 71 far 0 60 0 - 8.2-14.7 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 9.2-16.1 HG3 GLU 76 - HE21 GLN 371 far 0 60 0 - 9.5-15.4 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 6 assignments used, quality = 0.96: HG2 GLN 71 + H GLN 71 OK 96 99 98 100 1.4-2.9 2624=78, 2.5/275=66, 1.8/272=65, 1355/2.9=46...(11) HA ARG 44 - H GLN 71 far 0 83 0 - 4.3-7.2 QB PRO 40 - H GLN 371 far 0 76 0 - 4.6-7.1 QB PRO 40 - H GLN 71 far 0 76 0 - 6.5-8.2 HA ARG 44 - H GLN 371 far 0 83 0 - 6.8-9.5 HG2 GLN 71 - H GLN 371 far 0 99 0 - 9.9-12.5 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 4 assignments used, quality = 0.90: HG3 GLN 71 + H GLN 71 OK 90 95 95 100 1.9-3.4 2628=79, 1.8/271=79, 2.5/275=72, ~1355=32...(9) HG2 GLU 81 - H GLN 71 far 0 85 0 - 7.0-13.5 QG GLN 82 - H GLN 71 far 0 98 0 - 9.4-12.9 HG3 GLN 71 - H GLN 371 far 0 95 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 5.50 A increased from 4.48 A): 2 out of 6 assignments used, quality = 0.98: HD3 ARG 70 + H GLN 71 OK 97 97 100 100 1.7-4.3 1.8/274=98, 3.2/276=96, 2590/2.9=77, 2597/222=67...(11) HD3 PRO 75 + H GLN 71 OK 32 71 48 95 3.7-5.8 4.4/286=72, 2688/3.6=59, 2703/7.9=21, 2680/277=21...(7) HD2 ARG 44 - H GLN 71 poor 14 57 25 - 2.4-6.8 HD2 ARG 44 - H GLN 371 poor 11 57 45 43 3.2-5.9 1819/4.0=42 HD3 ARG 70 - H GLN 371 far 0 97 0 - 6.6-11.4 HD3 PRO 75 - H GLN 371 far 0 71 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 7 assignments used, quality = 0.60: HD2 ARG 70 + H GLN 71 OK 60 81 75 100 2.0-4.4 3.2/276=79, 214/3.6=55, 2592/2.9=50, 2599/222=43...(11) HA LEU 73 - H GLN 371 far 0 93 0 - 4.9-9.8 HD2 ARG 70 - H GLN 371 far 0 81 0 - 6.1-10.3 HB2 PHE 47 - H GLN 71 far 0 73 0 - 6.2-9.7 QD ARG 46 - H GLN 71 far 0 100 0 - 6.8-9.7 HA LEU 73 - H GLN 71 far 0 93 0 - 6.8-7.5 HB2 PHE 47 - H GLN 371 far 0 73 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 12 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 100 2.1-2.7 3.1=93, 2.5/271=49, 2.5/272=45, 3.9/225=32...(13) QB GLU 67 - H GLN 71 far 0 98 0 - 4.4-6.0 HG3 PRO 40 - H GLN 371 far 0 83 0 - 5.2-9.3 QB GLU 67 - H GLN 371 far 0 98 0 - 6.3-9.6 HG3 MET 83 - H GLN 71 far 0 85 0 - 8.4-11.4 QB GLU 85 - H GLN 71 far 0 99 0 - 9.1-12.1 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.2-11.4 QB GLN 71 - H GLN 371 far 0 97 0 - 9.3-11.6 QG GLU 90 - H GLN 71 far 0 98 0 - 9.3-13.5 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.4-11.4 HG3 MET 83 - H GLN 371 far 0 85 0 - 9.6-13.6 QG GLU 90 - H GLN 371 far 0 98 0 - 10.0-14.2 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 8 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 96 2.2-3.0 4.0=57, 3.3/222=46, 3.2/274=33, 5.5/275=21...(13) QG PRO 75 - H GLN 71 far 11 89 13 - 2.5-5.5 HB2 GLU 81 - H GLN 71 far 0 97 0 - 4.8-13.1 QB GLU 76 - H GLN 71 far 0 95 0 - 4.8-10.8 QB ARG 70 - H GLN 371 far 0 71 0 - 6.1-7.8 QB GLU 76 - H GLN 371 far 0 95 0 - 6.5-13.1 QG PRO 75 - H GLN 371 far 0 89 0 - 7.7-11.9 QB GLN 82 - H GLN 71 far 0 100 0 - 9.3-13.1 Violated in 1 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 2 out of 10 assignments used, quality = 0.53: QD1 LEU 84 + H GLN 71 OK 34 93 38 97 3.7-5.3 2996/3.6=74, 2573/4.0=36, 2574/5.0=28, 3026=27...(9) QD1 LEU 87 + H GLN 71 OK 29 93 35 87 4.0-6.4 990/222=36, 2573/4.0=25, 2572/5.0=24, 2574/5.0=23...(9) QD1 LEU 87 - H GLN 371 far 0 93 0 - 5.6-8.4 QD1 LEU 84 - H GLN 371 far 0 93 0 - 6.9-10.4 QD1 LEU 65 - H GLN 71 far 0 100 0 - 7.7-9.7 QD2 LEU 45 - H GLN 71 far 0 73 0 - 9.1-12.0 QD2 LEU 45 - H GLN 371 far 0 73 0 - 9.1-12.7 QD1 LEU 65 - H GLN 371 far 0 100 0 - 9.2-12.6 Violated in 19 structures by 1.37 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 68 + H GLN 71 far 5 100 5 - 4.8-6.0 QD2 LEU 87 + H GLN 71 far 2 60 3 - 4.6-7.9 QD2 LEU 87 + H GLN 371 far 0 60 0 - 5.3-9.0 HG LEU 65 + H GLN 71 far 0 99 0 - 8.7-10.7 QD2 LEU 68 + H GLN 371 far 0 100 0 - 9.9-13.1 Violated in 15 structures by 0.20 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 7 assignments used, quality = 0.99: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.5-4.0 3.9=100 QB GLU 67 + HE21 GLN 71 OK 59 98 63 97 1.7-4.0 2.5/2469=59, 2.5/2473=48, 2463/282=34, ~2467=34...(7) HG3 PRO 40 - HE21 GLN 371 far 0 83 0 - 6.7-11.6 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 6.8-8.6 QB GLU 67 - HE21 GLN 371 far 0 98 0 - 7.4-11.8 QB GLN 71 - HE21 GLN 371 far 0 97 0 - 8.7-12.6 QG GLU 90 - HE21 GLN 71 far 0 98 0 - 9.6-15.0 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.99: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.5-4.1 3.9=100 QB GLU 67 + HE22 GLN 71 OK 48 98 50 97 2.1-4.8 2.5/2467=49, ~2469=43, ~270=43, 2463/281=40...(7) HG3 PRO 40 - HE22 GLN 371 far 0 83 0 - 5.4-13.0 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 6.4-8.7 QB GLU 67 - HE22 GLN 371 far 0 98 0 - 8.2-11.3 QB GLN 71 - HE22 GLN 371 far 0 97 0 - 9.6-14.1 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 7 assignments used, quality = 0.94: QD2 LEU 68 + HE22 GLN 71 OK 94 100 100 94 1.7-4.8 282/1.7=71, 2451/2467=41, 2457/2471=37, 2507/3.5=36 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 8.0-10.8 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 8.1-11.9 QD2 LEU 68 - HE22 GLN 371 far 0 100 0 - 9.4-14.4 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 10.0-11.9 Violated in 1 structures by 0.01 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 7 assignments used, quality = 0.96: QD2 LEU 68 + HE21 GLN 71 OK 96 100 98 99 1.9-4.6 281/1.7=88, 2451/270=54, 2457/2473=49, 2507/3.5=41 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 6.6-9.7 QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 6.7-10.6 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 8.9-10.6 QD2 LEU 68 - HE21 GLN 371 far 0 100 0 - 9.0-13.5 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 6 assignments used, quality = 0.60: QD1 LEU 73 + H TRP 72 OK 44 85 53 100 2.6-5.8 2.1/1341=69, 4.7/315=68, 5.0/291=55, 7.2=36...(14) ?HB3 LEU 73 + H TRP 72 OK 28 42 100 67 3.4-4.1 210/5.7=27, 755/315=17, 261/7.4=11, 1777/1341=10...(10) QD1 LEU 73 - H TRP 372 poor 19 85 23 - 4.3-7.7 HB3 ARG 44 - H TRP 72 far 0 100 0 - 5.6-8.0 HB3 ARG 44 - H TRP 372 far 0 100 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.49: QD2 LEU 96 + H ILE 100 OK 49 98 50 100 3.0-6.3 2.1/234=79, 3472/3488=75, 1141/454=57, 3464/4.0=56...(19) QD2 LEU 96 - H ARG 103 far 12 100 13 - 4.2-7.4 QD2 LEU 96 - H ILE 400 far 0 98 0 - 6.4-9.3 QD2 LEU 96 - H ARG 403 far 0 100 0 - 7.8-11.3 Violated in 18 structures by 1.09 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 5.04 A increased from 4.03 A): 1 out of 17 assignments used, quality = 0.95: HG2 ARG 70 + H GLN 71 OK 95 95 100 100 3.2-4.7 5.0=100 ?HB3 LEU 73 - H GLN 71 far 3 28 10 - 5.0-6.4 QD LYS 80 - H GLN 71 far 0 90 0 - 5.6-10.2 QB LEU 84 - H GLN 71 far 0 100 0 - 5.6-7.4 HG2 ARG 70 - H GLN 371 far 0 95 0 - 6.7-10.9 QE MET 83 - H GLN 71 far 0 90 0 - 7.0-8.3 QB LEU 84 - H GLN 371 far 0 100 0 - 7.5-10.3 QB ARG 48 - H GLN 371 far 0 71 0 - 8.2-11.2 HB2 LEU 45 - H GLN 71 far 0 100 0 - 8.6-12.1 QE MET 83 - H GLN 371 far 0 90 0 - 8.6-12.7 HB2 LEU 45 - H GLN 371 far 0 100 0 - 9.1-13.1 QD LYS 80 - H GLN 371 far 0 90 0 - 9.2-15.8 HB2 LEU 86 - H GLN 371 far 0 99 0 - 9.3-14.5 QB ARG 48 - H GLN 71 far 0 71 0 - 9.7-13.0 HB2 LEU 86 - H GLN 71 far 0 99 0 - 9.9-13.8 HB2 LEU 62 - H GLN 371 far 0 100 0 - 9.9-16.5 Violated in 0 structures by 0.00 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 74 - H GLN 71 poor 10 93 28 41 3.4-6.4 2655/3.6=29, 237/193=9, 4.4/273=7 QG ARG 66 - H GLN 371 far 0 85 0 - 4.6-8.2 QG ARG 66 - H GLN 71 far 0 85 0 - 5.5-7.8 QG ARG 74 - H GLN 371 far 0 93 0 - 8.5-12.1 QB ALA 63 - H GLN 371 far 0 76 0 - 8.5-10.7 Violated in 16 structures by 0.22 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 5.8-18.0 HA VAL 104 + H GLY 428 far 0 85 0 - 9.0-26.1 Violated in 20 structures by 7.12 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 1.5-3.0 290=100, 997/4.0=37, 2610/319=33, 313/2707=32...(15) H ARG 74 - H LEU 373 far 0 100 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 6 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 1.5-3.0 289=98, 4.0/997=37, 319/2610=32, 2707/313=31...(15) H ARG 70 - H ARG 74 far 0 60 0 - 3.9-5.8 H ARG 70 - H ARG 374 far 0 60 0 - 6.1-10.0 H LEU 73 - H ARG 374 far 0 100 0 - 6.5-8.7 H GLU 41 - H ARG 74 far 0 63 0 - 8.0-10.6 H GLU 41 - H ARG 374 far 0 63 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.97: H TRP 72 + H ARG 74 OK 97 100 100 97 2.3-3.7 315/290=58, 1341/5.0=32, 1853/3.6=28, 6.8/314=27...(14) HZ2 TRP 72 - H ARG 374 far 5 93 5 - 3.9-7.5 HZ2 TRP 72 - H ARG 74 far 0 93 0 - 5.8-7.1 H TRP 72 - H ARG 374 far 0 100 0 - 7.6-9.7 QE PHE 47 - H ARG 74 far 0 87 0 - 8.5-10.6 Violated in 0 structures by 0.00 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 = 0.77: H GLU 76 + H ARG 74 OK 77 100 78 100 3.1-6.5 305=100, 1012/3.9=83, 310/313=78, 5.6/994=64...(9) H GLU 76 - H ARG 374 far 0 100 0 - 7.2-10.5 Violated in 8 structures by 0.22 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-2.5 295=100, 1025/1018=33, 2759/2774=25, 4.3/2763=25...(11) H LEU 84 - H VAL 77 far 0 68 0 - 7.3-10.4 H ARG 78 - H VAL 377 far 0 100 0 - 7.6-11.2 H LEU 84 - H VAL 377 far 0 68 0 - 8.1-13.1 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 = 0.97: H GLU 76 + H VAL 77 OK 97 100 100 98 1.8-3.0 307=77, 3.1/1017=39, 296/295=29, 1741/1737=28...(11) H GLU 76 - H VAL 377 far 0 100 0 - 5.5-9.6 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 1.9-2.5 293=86, 1018/1025=30, 1737/1738=23, 2774/2759=23...(11) H VAL 77 - H ARG 378 far 0 100 0 - 7.6-11.2 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 = 0.97: H GLU 76 + H ARG 78 OK 97 100 98 100 3.1-4.8 306=97, 294/295=91, 3.0/300=59, 1741/1738=58...(10) H GLU 76 - H ARG 378 far 5 100 5 - 4.9-10.1 Violated in 2 structures by 0.01 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 3.3-4.3 4.6=100 H SER 79 - H ARG 378 far 0 98 0 - 9.0-13.8 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 2 assignments used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.4-2.9 2.9=100 HA ARG 78 - H ARG 378 far 0 97 0 - 8.6-13.2 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; 5.15 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 100 3.1-5.0 3.6/295=93, 3.0/296=75, 5.7/1738=48, 6.0/2759=46...(9) HA GLU 76 - H ARG 378 far 0 95 0 - 5.6-10.9 Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 4 assignments used, quality = 0.00: HD2 PRO 75 + H ARG 378 far 10 100 10 - 5.0-9.1 HD2 PRO 75 + H ARG 78 far 2 100 3 - 5.2-6.5 HB3 SER 79 + H ARG 78 far 0 100 0 - 5.3-6.9 HA GLN 71 + H ARG 78 far 0 90 0 - 6.9-9.1 Violated in 16 structures by 0.30 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 2.8-2.9 2.9=100 HA VAL 77 - H VAL 377 far 0 95 0 - 5.5-9.9 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 4 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 2.7-3.4 3.6=100 HA GLU 76 - H VAL 377 far 0 99 0 - 6.5-11.2 HA3 GLY 39 - H VAL 77 far 0 73 0 - 9.3-14.7 HA GLU 67 - H VAL 77 far 0 71 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.44 A increased from 5.12 A): 1 out of 5 assignments used, quality = 0.95: HD2 PRO 75 + H VAL 77 OK 95 100 98 98 4.2-5.2 310/294=80, 7.1/1017=40, 2.2/3286=40, 1735/1737=28...(7) HD2 PRO 75 - H VAL 377 poor 13 100 28 47 3.9-7.5 1735/1737=36, 2.2/3286=17 HA GLN 71 - H VAL 77 far 5 90 5 - 5.6-7.8 HB3 SER 79 - H VAL 77 far 0 100 0 - 7.0-8.8 HA GLN 71 - H VAL 377 far 0 90 0 - 9.6-14.5 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 = 0.77: H ARG 74 + H GLU 76 OK 77 100 78 100 3.1-6.5 292=100, 3.9/1012=83, 313/310=78, 994/5.6=64...(9) H ARG 74 - H GLU 376 far 0 100 0 - 7.2-10.5 Violated in 8 structures by 0.22 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.79 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.97: H ARG 78 + H GLU 76 OK 97 100 98 100 3.1-4.8 296=100, 295/294=91, 1738/1741=61, 300/3.0=60...(10) H ARG 78 - H GLU 376 far 5 100 5 - 4.9-10.1 H LEU 84 - H GLU 76 far 0 87 0 - 6.8-10.9 H LEU 84 - H GLU 376 far 0 87 0 - 8.8-14.5 Violated in 2 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 1.8-3.0 294=100, 1017/3.1=47, 295/296=35, 1737/1741=35...(11) H VAL 77 - H GLU 376 far 0 100 0 - 5.5-9.6 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 3.0-3.6 3.5=100 HA PRO 75 - H GLU 376 far 0 92 0 - 5.6-11.3 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 5 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLU 76 - H GLU 376 far 0 100 0 - 7.1-11.2 HA3 GLY 39 - H GLU 76 far 0 90 0 - 7.2-13.6 HA GLU 67 - H GLU 76 far 0 89 0 - 7.5-12.8 HA GLU 67 - H GLU 376 far 0 89 0 - 9.1-14.4 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 6 assignments used, quality = 0.95: HD2 PRO 75 + H GLU 76 OK 95 100 95 100 2.7-3.8 2.2/2719=65, 1.8/311=56, 5.6=48, 4.8/1012=48...(12) HA GLN 71 - H GLU 76 poor 18 73 25 - 3.5-6.8 HD2 PRO 75 - H GLU 376 far 2 100 3 - 4.3-8.9 HB3 SER 79 - H GLU 76 far 0 99 0 - 6.9-10.3 HB3 SER 79 - H GLU 376 far 0 99 0 - 8.2-16.6 HA GLN 71 - H GLU 376 far 0 73 0 - 9.4-14.2 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 6 assignments used, quality = 0.86: HD3 PRO 75 + H GLU 76 OK 80 83 98 100 2.6-4.0 1.8/310=79, 2.2/2719=66, 5.6=50, 4.8/1012=49...(12) QD ARG 74 + H GLU 76 OK 29 100 30 96 1.5-6.7 3.2/1012=69, 5.9/310=33, 5.1/305=32, 5.9/2705=27...(10) HD3 PRO 75 - H GLU 376 far 0 83 0 - 5.1-9.8 QD ARG 74 - H GLU 376 far 0 100 0 - 5.8-12.2 HD2 ARG 44 - H GLU 76 far 0 92 0 - 8.6-11.8 HD2 ARG 44 - H GLU 376 far 0 92 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.54: HD2 PRO 75 + H ARG 74 OK 54 100 55 99 2.0-3.4 1.8/994=72, 2706=63, 2684/3.9=39, 2687/314=35...(16) HA GLN 71 - H ARG 74 far 2 90 3 - 3.7-5.9 HD2 PRO 75 - H ARG 374 far 0 100 0 - 5.4-8.2 HB3 SER 79 - H ARG 74 far 0 100 0 - 6.4-9.6 HA GLN 71 - H ARG 374 far 0 90 0 - 9.6-12.6 Violated in 20 structures by 1.00 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 1.6-3.8 2610=97, 2687/313=46, 319/290=41, 2688/2704=40...(14) HA ARG 70 - H ARG 374 far 0 100 0 - 5.9-8.5 Violated in 0 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.89: H TRP 72 + H LEU 73 OK 89 97 100 92 1.5-2.0 226=45, 228/2641=33, 291/290=25, 3.9/751=21...(13) H TRP 72 - H LEU 373 far 0 97 0 - 8.0-10.3 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 2 assignments used, quality = 0.00: HD1 TRP 72 + H LEU 73 poor 13 63 20 - 3.2-6.0 HD1 TRP 72 + H LEU 373 far 0 63 0 - 5.3-9.1 Violated in 15 structures by 0.78 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 2 assignments used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.1-3.5 3.6=100 HA TRP 72 - H LEU 373 far 0 100 0 - 9.4-12.1 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 = 0.95: HA ARG 70 + H LEU 73 OK 95 98 100 97 2.5-3.8 2610/290=64, 2687/2707=43, 2688/2703=38, 5.3/751=31...(8) HA ARG 70 - H LEU 373 far 0 98 0 - 5.3-6.9 Violated in 1 structures by 0.01 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: H MET 83 + H SER 79 far 10 97 10 - 4.2-6.0 H MET 83 + H SER 379 far 0 97 0 - 8.7-13.4 Violated in 19 structures by 0.78 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 3.3-4.3 4.6=82, 2.9/328=77, 4.1/1035=58, 4.9/2830=37...(14) H LEU 73 - H SER 79 far 0 92 0 - 7.8-10.2 H ARG 78 - H SER 379 far 0 83 0 - 9.0-13.8 Violated in 3 structures by 0.01 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 0 out of 4 assignments used, quality = 0.00: H GLN 82 + H SER 79 far 0 97 0 - 5.1-6.8 H GLU 85 + H SER 79 far 0 96 0 - 7.0-11.0 H GLN 82 + H SER 379 far 0 97 0 - 7.5-13.3 H GLU 85 + H SER 379 far 0 96 0 - 9.7-13.8 Violated in 20 structures by 1.93 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.2-4.6 4.6=100 H LYS 80 - H SER 379 far 0 97 0 - 7.0-11.6 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 - 8.5-13.3 Violated in 20 structures by 5.18 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; 3.70 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.97: HB3 SER 79 + H SER 79 OK 97 97 100 100 2.1-3.6 3.7=99, 1.8/327=40, 332/4.6=30, 6.4/328=19...(12) HD2 PRO 75 - H SER 79 far 0 95 0 - 6.2-8.5 HD2 PRO 75 - H SER 379 far 0 95 0 - 7.3-12.8 HA GLN 71 - H SER 79 far 0 99 0 - 8.3-11.4 HB3 SER 79 - H SER 379 far 0 97 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 6 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.5-3.6 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=14...(12) HA VAL 77 - H SER 79 far 0 89 0 - 6.2-7.1 HA VAL 77 - H SER 379 far 0 89 0 - 8.9-13.9 HA SER 79 - H SER 379 far 0 100 0 - 9.0-13.4 HB2 SER 79 - H SER 379 far 0 100 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.44 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.68: HA ARG 78 + H SER 79 OK 68 68 100 99 2.7-3.4 3.6=90, 3.0/1035=51, 2.9/321=40, 3.8/2830=30...(10) Violated in 2 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 1.8-3.0 334=100, 1049/4.0=73, 1048/4.0=61, 346/4.5=53...(16) H GLU 81 - H LYS 380 far 0 100 0 - 9.4-12.9 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 6 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 97 2.5-3.6 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=14...(12) HA VAL 77 - H SER 79 far 0 89 0 - 6.2-7.1 HA VAL 77 - H SER 379 far 0 89 0 - 8.9-13.9 HA SER 79 - H SER 379 far 0 100 0 - 9.0-13.4 HB2 SER 79 - H SER 379 far 0 100 0 - 9.2-14.4 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 6 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.1-2.7 3.6=100 HB2 SER 79 + H LYS 80 OK 95 100 98 98 1.4-4.1 4.5=71, 1.8/332=67, 344/334=33, 327/4.6=23...(11) HA VAL 77 - H LYS 380 far 0 89 0 - 6.3-13.0 HB2 SER 79 - H LYS 380 far 0 100 0 - 6.7-13.2 HA VAL 77 - H LYS 80 far 0 89 0 - 8.4-10.0 HA SER 79 - H LYS 380 far 0 100 0 - 9.4-14.2 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 5 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 1.9-4.3 4.5=89, 326/4.6=50, 346/334=45, 1.8/331=42...(6) HD2 PRO 75 - H LYS 80 far 7 100 8 - 4.4-7.7 HA GLN 71 - H LYS 80 far 0 90 0 - 6.1-9.7 HB3 SER 79 - H LYS 380 far 0 100 0 - 7.5-13.5 HD2 PRO 75 - H LYS 380 far 0 100 0 - 9.7-14.3 Violated in 2 structures by 0.01 A. Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 84 - H LYS 380 far 0 78 0 - 6.7-13.0 HA LEU 84 - H LYS 80 far 0 78 0 - 7.2-8.3 HA ARG 66 - H LYS 80 far 0 92 0 - 8.8-11.2 HA LYS 80 - H LYS 380 far 0 100 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 1.8-3.0 329=69, 4.0/1049=59, 4.0/1048=49, 4.5/346=42...(16) H LYS 80 - H GLU 381 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 1 out of 5 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 100 1.8-3.4 339=82, 347/350=35, 4.6/1050=33, 1060/1048=32...(17) H GLU 85 - H GLU 81 far 0 96 0 - 5.3-7.4 H GLU 85 - H GLU 381 far 0 96 0 - 6.4-13.5 HE21 GLN 71 - H GLU 81 far 0 100 0 - 7.6-13.3 H GLN 82 - H GLU 381 far 0 97 0 - 7.8-12.8 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 2 assignments used, quality = 0.92: H MET 83 + H GLU 81 OK 92 95 98 100 2.8-4.2 350=94, 347/335=78, 2918/3.0=59, 2903/3.6=56...(13) H MET 83 - H GLU 381 far 0 95 0 - 6.1-11.4 Violated in 0 structures by 0.00 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.50 A increased from 5.06 A): 1 out of 4 assignments used, quality = 0.92: H LEU 84 + H GLU 81 OK 92 97 95 100 3.8-5.2 353/336=75, 2917/3.0=73, 1080/1046=66, 2904/3.6=62...(7) H LEU 84 - H GLU 381 far 2 97 3 - 5.4-11.6 H ARG 78 - H GLU 381 far 0 97 0 - 6.8-11.2 H ARG 78 - H GLU 81 far 0 97 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 1.8-2.7 347=96, 4.3/1056=35, 350/335=34, 3.8/1061=32...(15) H MET 83 - H GLN 382 far 0 99 0 - 7.1-11.9 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 2 assignments used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 1.8-3.4 335=93, 350/347=36, 1050/4.6=36, 2913/1058=35...(18) H GLU 81 - H GLN 382 far 0 97 0 - 7.8-12.8 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 2 assignments used, quality = 0.00: H SER 79 + H GLN 82 far 0 93 0 - 5.1-6.8 H SER 79 + H GLN 382 far 0 93 0 - 7.5-13.3 Violated in 20 structures by 2.13 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.6-2.9 3.0=100 HA GLN 82 - H GLN 382 far 0 96 0 - 6.7-13.6 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 4 assignments used, quality = 0.89: HB2 SER 79 + H GLN 82 OK 84 100 100 84 1.7-4.4 344/335=44, 6.2/2905=28, 7.3/1060=23, 3034/5.0=22...(7) HA SER 79 + H GLN 82 OK 34 100 40 84 3.8-5.8 4.8/2905=39, 6.5/1060=29, 6.9/339=27, 2877/1054=20...(8) HB2 SER 79 - H GLN 382 far 0 100 0 - 7.9-13.6 HA VAL 77 - H GLN 382 far 0 89 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 2 out of 5 assignments used, quality = 0.71: HB2 SER 79 + H GLU 81 OK 60 100 63 96 2.2-5.7 1.8/346=69, 4.5/334=37, 342/335=30, 3034/4.9=16...(13) HA SER 79 + H GLU 81 OK 29 100 30 96 3.4-5.4 3.0/346=54, 3.6/334=47, 6.5/1049=21, 6.5/1048=20...(14) HB2 SER 79 - H GLU 381 far 0 100 0 - 6.3-12.4 HA VAL 77 - H GLU 381 far 0 89 0 - 7.2-13.3 HA SER 79 - H GLU 381 far 0 100 0 - 8.2-13.3 Violated in 12 structures by 0.18 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.5-2.9 3.0=100 HA GLU 81 - H GLU 381 far 0 100 0 - 7.6-12.2 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 1 out of 7 assignments used, quality = 0.42: HB3 SER 79 + H GLU 81 OK 42 89 50 94 2.7-5.7 1.8/344=55, 4.5/334=41, 2846=37, 3.0/344=20...(10) HA GLN 82 - H GLU 81 far 2 65 3 - 4.3-5.6 HD2 PRO 75 - H GLU 81 far 0 83 0 - 4.4-8.2 HB3 SER 79 - H GLU 381 far 0 89 0 - 5.4-13.8 HA GLN 71 - H GLU 81 far 0 100 0 - 5.8-10.6 HA GLN 82 - H GLU 381 far 0 65 0 - 6.9-13.7 HD2 PRO 75 - H GLU 381 far 0 83 0 - 8.9-13.3 Violated in 16 structures by 0.66 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 5 assignments used, quality = 0.94: H GLN 82 + H MET 83 OK 94 97 100 97 1.8-2.7 338=74, 335/350=29, 1056/4.3=27, 1061/3.8=26...(14) H GLU 85 - H MET 83 far 17 96 18 - 3.1-5.9 H GLU 85 - H MET 383 far 0 96 0 - 5.7-10.5 H GLN 82 - H MET 383 far 0 97 0 - 7.1-11.9 HE21 GLN 71 - H MET 83 far 0 100 0 - 9.7-14.1 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 4 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.2-3.0 353=85, 1078/3.8=35, 2985/3.8=28, 3025/1074=28...(15) H ARG 78 - H MET 83 far 0 68 0 - 6.0-8.1 H LEU 84 - H MET 383 far 0 100 0 - 6.4-10.4 H ARG 78 - H MET 383 far 0 68 0 - 8.8-12.9 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 = 0.74: H SER 79 + H MET 83 OK 74 98 80 94 4.2-6.0 2934/4.3=68, 1034/1648=47, 6.2/2903=44, 7.4/350=36 H LEU 89 - H MET 83 far 0 73 0 - 7.9-11.4 H SER 79 - H MET 383 far 0 98 0 - 8.7-13.4 Violated in 6 structures by 0.11 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.95: H GLU 81 + H MET 83 OK 95 100 95 100 2.8-4.2 336=83, 335/347=78, 3.6/2903=50, 3.0/2918=49...(13) H GLU 81 - H MET 383 far 0 100 0 - 6.1-11.4 Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.6-2.9 3.0=100 HA MET 83 - H MET 383 far 0 99 0 - 5.6-9.7 HD3 PRO 40 - H MET 83 far 0 63 0 - 8.7-12.3 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 3 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.2-3.6 3.6=100 HA GLN 82 - H MET 383 far 0 100 0 - 7.3-11.6 HA GLN 71 - H MET 83 far 0 76 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-3.0 348=94, 3.8/1078=37, 3.8/2985=32, 1074/3025=29...(15) H MET 83 - H LEU 384 far 0 95 0 - 6.4-10.4 Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.47 A increased from 3.27 A): 1 out of 5 assignments used, quality = 1.00: H GLU 85 + H LEU 84 OK 100 100 100 100 2.3-3.6 355=100, 4.0/1079=46, 360/361=29, 3024/1080=28...(11) H GLN 82 - H LEU 84 far 9 68 13 - 3.4-4.5 H GLU 85 - H LEU 384 far 0 100 0 - 4.2-9.2 H GLN 82 - H LEU 384 far 0 68 0 - 7.7-12.0 HE21 GLN 71 - H LEU 84 far 0 96 0 - 8.2-13.1 Violated in 2 structures by 0.01 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.96: H LEU 84 + H GLU 85 OK 96 100 98 99 2.3-3.6 354=91, 1079/4.0=43, 361/360=27, 3025/3024=25...(11) H LEU 84 - H GLU 385 far 0 100 0 - 4.2-9.2 H ARG 78 - H GLU 85 far 0 68 0 - 9.1-11.6 H ARG 78 - H GLU 385 far 0 68 0 - 9.7-13.8 Violated in 3 structures by 0.02 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + H GLU 85 OK 90 95 95 100 3.1-5.9 353/355=94, 3.6/385=89, 3014/3012=55, 1074/5.2=54...(10) H MET 83 - H GLU 385 far 2 95 3 - 5.7-10.5 Violated in 2 structures by 0.02 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.90: H LEU 87 + H GLU 85 OK 90 100 90 100 2.7-5.1 363/360=87, 3017/3.6=68, 1105/1090=55, 6.6/1089=37...(14) H LEU 87 - H GLU 385 far 15 100 15 - 3.8-6.8 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 4 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 99 1.6-3.2 360=91, 383/3.6=33, 3077/1090=29, 361/354=28...(15) H LEU 86 - H GLU 385 far 5 95 5 - 3.5-6.1 HD1 TRP 72 - H GLU 85 far 0 68 0 - 7.4-12.1 HZ PHE 47 - H GLU 85 far 0 76 0 - 9.7-11.8 Violated in 2 structures by 0.01 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 1.6-2.9 363=94, 1105/3077=33, 3100/3099=27, 1108/3.9=26...(18) H LEU 87 - H LEU 386 far 0 100 0 - 5.1-6.9 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 6 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 1.6-3.2 358=94, 3.6/383=36, 354/361=31, 1090/3077=30...(15) H GLU 85 - H LEU 386 far 5 100 5 - 3.5-6.1 H GLN 82 - H LEU 86 far 0 68 0 - 6.2-8.0 H GLN 82 - H LEU 386 far 0 68 0 - 7.7-11.2 H ALA 42 - H LEU 86 far 0 100 0 - 8.8-13.2 H ALA 43 - H LEU 86 far 0 89 0 - 9.6-13.2 Violated in 1 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.89 A increased from 4.61 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.2-4.8 354/360=82, 3.0/383=76, 3.6/382=74, 1080/3023=63...(10) H LEU 84 - H LEU 386 far 0 100 0 - 6.1-8.0 Violated in 3 structures by 0.03 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 5.24 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.95: H VAL 88 + H LEU 86 OK 95 100 95 100 3.3-5.4 369/359=90, 3.6/377=64, 370=60, 3102/3099=58...(18) H VAL 88 - H LEU 386 far 2 100 3 - 5.4-8.0 Violated in 4 structures by 0.05 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.6-2.9 359=100, 3077/1105=35, 3099/3100=29, 3.9/1108=28...(19) H LEU 86 - H LEU 387 far 0 100 0 - 5.1-6.9 HZ PHE 47 - H LEU 87 far 0 92 0 - 5.7-7.9 HD1 TRP 72 - H LEU 87 far 0 87 0 - 6.3-8.7 HZ PHE 47 - H LEU 387 far 0 92 0 - 8.0-10.6 HD1 TRP 72 - H LEU 387 far 0 87 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.67 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.1-3.7 369=96, 4.2/1110=43, 1119/4.0=40, 4.0/1107=30...(19) H VAL 88 - H LEU 387 far 2 96 3 - 3.9-6.0 Violated in 0 structures by 0.00 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.2-3.7 401=98, 4.1/1121=45, 3166/4.0=38, 3159/3.9=34...(17) H LEU 68 - H VAL 88 far 0 100 0 - 4.6-9.5 H LEU 89 - H VAL 388 far 0 99 0 - 6.0-7.8 H LEU 68 - H VAL 388 far 0 100 0 - 8.2-11.3 Violated in 3 structures by 0.01 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 5.49 A increased from 4.63 A): 1 out of 5 assignments used, quality = 0.94: H LEU 89 + H LEU 87 OK 94 99 95 100 3.3-5.9 365/369=90, 3088/3.6=80, 4.1/1107=63, 6.4/1110=53...(10) H LEU 89 - H LEU 387 far 17 99 18 - 4.7-6.9 H LEU 68 - H LEU 87 far 0 100 0 - 6.5-11.8 H LEU 68 - H LEU 387 far 0 100 0 - 8.3-12.1 H SER 79 - H LEU 87 far 0 71 0 - 8.5-13.3 Violated in 1 structures by 0.02 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 3.2-4.6 405=100, 404/401=78, 407/3.6=57, 8205/4.0=53...(12) H GLU 90 - H VAL 388 far 7 100 8 - 4.9-7.9 H ALA 63 - H VAL 388 far 0 90 0 - 6.5-9.1 H ALA 63 - H VAL 88 far 0 90 0 - 7.7-10.0 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 5.50 A increased from 4.92 A): 2 out of 5 assignments used, quality = 0.82: H GLN 91 + H VAL 88 OK 75 85 90 99 4.1-6.1 4.6/405=63, 3155/3.0=57, 1150/321=52, 1159/4.0=39...(11) H GLU 85 + H VAL 88 OK 26 65 40 99 4.8-6.6 3.6/3020=60, 4.0/3015=59, 4.5/362=58, 1089/1121=52...(11) H GLN 91 - H VAL 388 poor 19 85 23 - 4.7-7.5 H GLU 85 - H VAL 388 far 0 65 0 - 6.6-9.8 H ALA 42 - H VAL 88 far 0 73 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.1-3.7 364=87, 1110/4.2=40, 4.0/1119=39, 1107/1121=29...(19) H LEU 87 - H VAL 388 far 0 100 0 - 3.9-6.0 H ARG 46 - H VAL 88 far 0 76 0 - 9.2-11.5 Violated in 2 structures by 0.01 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 5.23 A increased from 4.40 A): 2 out of 6 assignments used, quality = 0.97: H LEU 86 + H VAL 88 OK 92 100 93 100 3.3-5.4 362=98, 359/369=90, 377/3.6=64, 3099/3102=56...(18) HZ PHE 47 + H VAL 88 OK 60 92 65 100 4.0-6.0 321=91, 3153/3.0=89, ~95=60, ~3154=59...(9) H LEU 86 - H VAL 388 far 2 100 3 - 5.4-8.0 HZ PHE 47 - H VAL 388 far 0 92 0 - 5.5-8.8 HD1 TRP 72 - H VAL 88 far 0 87 0 - 7.3-9.0 HD1 TRP 72 - H VAL 388 far 0 87 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.4-3.6 3.6=100 HA LEU 87 + H VAL 388 OK 27 100 48 56 2.3-4.9 4.0/3093=18, 847/5.1=16, 843/3098=11, 840/3102=8...(9) 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 6 assignments used, quality = 0.00: HA GLU 85 + H VAL 88 far 15 98 15 - 3.5-5.9 HA GLU 90 + H VAL 388 far 0 65 0 - 5.0-9.3 HA GLU 85 + H VAL 388 far 0 98 0 - 5.4-8.7 HA GLU 90 + H VAL 88 far 0 65 0 - 5.6-6.9 HA LEU 68 + H VAL 88 far 0 100 0 - 6.5-11.1 HA ALA 42 + H VAL 88 far 0 100 0 - 9.1-12.6 Violated in 20 structures by 1.04 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 2.5-2.9 3.0=100 HA VAL 88 - H VAL 388 far 0 99 0 - 5.2-8.4 HD3 PRO 40 - H VAL 88 far 0 68 0 - 9.7-14.2 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 2.4-2.9 2.9=100 HA LEU 87 - H LEU 387 far 2 100 3 - 3.2-7.4 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 5 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 2.6-3.6 3.6=100 HA LEU 86 - H LEU 387 poor 20 100 20 - 2.6-8.7 HA GLU 67 - H LEU 387 far 0 71 0 - 8.0-10.6 HA GLU 67 - H LEU 87 far 0 71 0 - 8.1-11.0 HA3 GLY 39 - H LEU 87 far 0 73 0 - 9.8-14.4 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 2 assignments used, quality = 0.00: HA VAL 88 + H LEU 87 far 0 92 0 - 4.7-5.9 HA VAL 88 + H LEU 387 far 0 92 0 - 5.5-8.0 Violated in 20 structures by 1.42 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.1-4.9 2.9/359=95, 3.7/3099=72, 3.6/362=60, 6.2=56...(13) HA LEU 87 - H LEU 386 far 5 99 5 - 4.8-8.2 HA GLU 41 - H LEU 86 far 0 76 0 - 5.8-10.0 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 5 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA LEU 86 - H LEU 386 poor 9 100 25 36 2.4-7.7 2.9/3071=10, 3086=8, 4.0/3080=8, 6.4/1097=7...(7) HA GLU 67 - H LEU 86 far 0 89 0 - 8.7-11.9 HA GLU 67 - H LEU 386 far 0 89 0 - 9.6-12.6 HA3 GLY 39 - H LEU 86 far 0 90 0 - 9.9-13.8 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 5 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 2.6-3.5 3.6=100 HA GLU 85 - H LEU 386 poor 9 93 35 28 3.0-5.0 5.3/3009=9, 5.8/3071=6, 6.6/3080=5, 8.7/1097=4...(6) HA ALA 63 - H LEU 386 far 0 93 0 - 8.2-11.5 HA LEU 68 - H LEU 86 far 0 83 0 - 9.2-14.1 HA2 GLY 39 - H LEU 86 far 0 71 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 0 out of 9 assignments used, quality = 0.00: HA GLN 82 + H LEU 86 far 2 100 3 - 4.1-6.7 HA LEU 89 + H LEU 86 far 0 83 0 - 6.3-8.3 HA GLN 82 + H LEU 386 far 0 100 0 - 6.7-10.0 HA GLN 91 + H LEU 386 far 0 93 0 - 7.9-12.6 HA LEU 89 + H LEU 386 far 0 83 0 - 8.2-10.5 HA GLN 91 + H LEU 86 far 0 93 0 - 8.3-11.5 HA PRO 112 + H LEU 386 far 0 73 0 - 9.4-14.0 HA PRO 112 + H LEU 86 far 0 73 0 - 9.7-12.0 HA GLN 71 + H LEU 86 far 0 76 0 - 9.9-12.4 Violated in 19 structures by 0.75 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.31: HA MET 83 + H LEU 86 OK 31 99 33 95 3.6-5.9 2975/1098=45, 3.6/361=39, 1784/1101=39, 3062/4.8=32...(9) HA MET 83 - H LEU 386 far 0 99 0 - 5.2-10.7 HD3 PRO 40 - H LEU 86 far 0 63 0 - 8.0-12.3 Violated in 16 structures by 0.52 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 12 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 2.8-3.3 3.6/360=68, 3016=56, 3.0/361=54, 3017/363=45...(18) HA LEU 84 - H LEU 386 far 5 92 5 - 4.5-7.1 HA ARG 66 - H LEU 86 far 0 78 0 - 4.9-7.7 HA LYS 80 - H LEU 86 far 0 96 0 - 6.4-9.2 HD3 PRO 112 - H LEU 86 far 0 63 0 - 6.4-9.1 HA ARG 66 - H LEU 386 far 0 78 0 - 6.9-9.6 HD3 PRO 112 - H LEU 386 far 0 63 0 - 6.9-11.3 HA LYS 80 - H LEU 386 far 0 96 0 - 7.6-10.3 HA LEU 62 - H LEU 86 far 0 100 0 - 8.9-10.6 HA LEU 62 - H LEU 386 far 0 100 0 - 9.1-13.1 HA GLU 113 - H LEU 386 far 0 83 0 - 9.5-13.1 HA LEU 45 - H LEU 86 far 0 92 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.3-2.7 3.0=100 HA GLU 85 - H GLU 385 far 0 99 0 - 4.4-7.9 HA ALA 63 - H GLU 85 far 0 78 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 82 - H GLU 85 poor 16 96 28 62 3.5-5.1 3.6/356=28, 2930=21, 6.7/355=17, 8.0/3012=10...(6) HA GLN 82 - H GLU 385 far 0 96 0 - 4.4-11.4 HA LEU 89 - H GLU 85 far 0 100 0 - 5.9-11.2 HA LEU 89 - H GLU 385 far 0 100 0 - 8.5-12.5 HA LEU 65 - H GLU 85 far 0 76 0 - 9.2-12.4 HA GLN 91 - H GLU 385 far 0 60 0 - 9.5-14.4 Violated in 18 structures by 0.67 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 2.6-3.6 3.6=100 HA LEU 84 - H GLU 385 far 0 92 0 - 4.5-8.0 HA LYS 80 - H GLU 85 far 0 96 0 - 4.6-7.9 HA ARG 66 - H GLU 85 far 0 78 0 - 4.7-7.8 HD3 PRO 112 - H GLU 85 far 0 63 0 - 6.4-11.1 HA LYS 80 - H GLU 385 far 0 96 0 - 8.0-12.2 HD3 PRO 112 - H GLU 385 far 0 63 0 - 8.3-14.2 HA LEU 62 - H GLU 85 far 0 100 0 - 8.4-11.6 HA ARG 66 - H GLU 385 far 0 78 0 - 9.0-11.6 HA GLU 113 - H GLU 385 far 0 83 0 - 9.9-15.5 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 8 assignments used, quality = 0.95: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.5-2.9 3.0=100 HA LYS 80 + H LEU 84 OK 34 96 40 88 2.1-5.3 2861/1080=32, 2903/353=26, 2904=26, 3.6/337=20...(12) HA LEU 84 - H LEU 384 far 0 92 0 - 4.4-8.9 HA ARG 66 - H LEU 84 far 0 78 0 - 4.8-8.0 HA LYS 80 - H LEU 384 far 0 96 0 - 6.7-10.2 HA ARG 66 - H LEU 384 far 0 78 0 - 8.5-11.3 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.7-13.3 HA LEU 62 - H LEU 84 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.50 A increased from 4.95 A): 1 out of 6 assignments used, quality = 0.70: H GLN 64 + HE22 GLN 64 OK 70 99 70 100 3.2-6.0 907/3.5=92, 908/3.5=91, 188/1.7=91, 2343/4.6=75...(12) H LEU 62 - HE22 GLN 64 far 2 100 3 - 4.3-9.2 H LEU 93 - HE22 GLN 64 far 0 97 0 - 8.2-14.6 H GLN 64 - HE22 GLN 364 far 0 99 0 - 8.8-12.9 H LEU 62 - HE22 GLN 364 far 0 100 0 - 9.1-12.0 H LEU 93 - HE22 GLN 364 far 0 97 0 - 9.6-15.1 Violated in 16 structures by 0.34 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 60 + H ALA 63 far 14 97 15 - 3.2-4.7 HA GLU 60 + H ALA 363 far 0 97 0 - 6.3-9.2 HA ALA 117 + H ALA 63 far 0 99 0 - 7.0-9.6 HA GLU 67 + H ALA 63 far 0 78 0 - 8.5-10.0 HA THR 56 + H ALA 63 far 0 85 0 - 8.8-10.7 HA2 GLY 57 + H ALA 63 far 0 68 0 - 9.0-10.4 HA2 GLY 57 + H ALA 363 far 0 68 0 - 10.0-12.7 Violated in 19 structures by 0.62 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 10 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H ALA 63 far 0 87 0 - 4.5-5.4 HA ALA 63 - H ALA 363 far 0 100 0 - 6.6-8.2 HA TYR 52 - H ALA 63 far 0 100 0 - 7.0-9.5 HA TYR 52 - H ALA 363 far 0 100 0 - 7.3-10.1 HA GLN 64 - H ALA 363 far 0 87 0 - 7.8-11.3 HA GLU 114 - H ALA 63 far 0 92 0 - 8.6-11.3 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.7-9.5 HA GLU 85 - H ALA 63 far 0 60 0 - 9.9-12.0 HD2 PRO 58 - H ALA 363 far 0 97 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 13 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 2.9-3.6 3.6=100 HA GLU 113 - H ALA 63 far 0 83 0 - 4.4-6.7 HA LEU 62 - H ALA 363 far 0 100 0 - 5.2-7.7 HA2 GLY 94 - H ALA 363 far 0 81 0 - 5.3-9.4 HA3 GLY 94 - H ALA 363 far 0 97 0 - 6.8-10.8 HA LEU 93 - H ALA 363 far 0 68 0 - 6.8-10.2 HA ARG 66 - H ALA 63 far 0 78 0 - 6.9-8.6 HD3 PRO 112 - H ALA 63 far 0 63 0 - 7.2-10.4 HA ARG 66 - H ALA 363 far 0 78 0 - 7.8-10.8 HA2 GLY 94 - H ALA 63 far 0 81 0 - 8.1-12.9 HA LEU 93 - H ALA 63 far 0 68 0 - 8.9-11.9 HA GLU 113 - H ALA 363 far 0 83 0 - 9.2-12.2 HA3 GLY 94 - H ALA 63 far 0 97 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 3 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 8.6-11.0 HA THR 56 + H GLN 64 far 0 96 0 - 9.3-11.2 HA ALA 117 + H GLN 64 far 0 73 0 - 9.7-11.7 Violated in 20 structures by 5.97 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 2 out of 8 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 63 + H GLN 64 OK 25 73 35 97 2.7-3.5 3.6=66, 2.1/1697=65, 3.0/180=48, 205/201=12...(10) HA PHE 50 - H GLN 64 far 0 90 0 - 5.0-8.7 HA PHE 50 - H GLN 364 far 0 90 0 - 5.3-8.9 HA ALA 63 - H GLN 364 far 0 73 0 - 5.4-7.8 HA TYR 52 - H GLN 64 far 0 73 0 - 8.0-9.9 HA TYR 52 - H GLN 364 far 0 73 0 - 8.1-10.6 HA GLN 64 - H GLN 364 far 0 100 0 - 8.2-11.2 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 0 out of 4 assignments used, quality = 0.00: HA PHE 50 - HE22 GLN 64 poor 17 99 38 45 3.6-8.0 396/1.7=16, 2035/8.7=16, 2029/143=12, 160/4.6=11 HA PHE 50 - HE22 GLN 364 far 15 99 15 - 3.8-9.3 HA GLN 64 - HE22 GLN 64 far 2 95 3 - 5.0-6.3 HA GLN 64 - HE22 GLN 364 far 0 95 0 - 8.4-13.5 Violated in 6 structures by 0.10 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 2 out of 8 assignments used, quality = 0.99: HA GLN 64 + HE21 GLN 64 OK 99 100 100 99 4.4-5.5 5.5=99 HA PHE 50 + HE21 GLN 64 OK 34 90 40 93 4.0-7.0 394/1.7=90, 2035/8.7=16, 160/4.6=14 HA TYR 52 - HE21 GLN 364 far 6 73 8 - 4.0-9.6 HA ALA 63 - HE21 GLN 64 far 4 73 5 - 5.3-7.5 HA PHE 50 - HE21 GLN 364 lone 1 90 43 1 4.2-8.8 HA TYR 52 - HE21 GLN 64 lone 0 73 38 1 4.4-6.9 HA ALA 63 - HE21 GLN 364 far 0 73 0 - 6.1-10.1 HA GLN 64 - HE21 GLN 364 far 0 100 0 - 7.8-11.9 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 2 assignments used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 97 2.1-2.8 3.4/677=43, 4.6=38, 1961/4.3=29, 3.6/673=25...(18) H ARG 46 - H PHE 347 far 0 99 0 - 9.5-15.8 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 2 assignments used, quality = 0.54: H GLU 60 + H GLY 57 OK 54 98 58 96 4.6-5.9 1776/827=74, 2239/824=63, 859/4.8=39, 2212/7.9=26 H GLU 60 - H GLY 357 far 0 98 0 - 6.6-8.7 Violated in 12 structures by 0.40 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 6 assignments used, quality = 0.00: HE22 GLN 59 + H GLY 357 far 0 96 0 - 5.0-10.6 HE22 GLN 59 + H GLY 57 far 0 96 0 - 5.8-9.0 QD PHE 92 + H GLY 357 far 0 90 0 - 7.5-11.4 HZ PHE 92 + H GLY 57 far 0 97 0 - 7.9-10.8 QD PHE 92 + H GLY 57 far 0 90 0 - 8.1-11.4 HZ PHE 92 + H GLY 357 far 0 97 0 - 8.8-12.9 Violated in 20 structures by 2.44 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 52 + H GLY 57 OK 90 96 95 99 2.4-5.3 2183/2185=57, 46/5.8=44, 2087/823=41, 236/827=39...(14) QE TYR 52 + H GLY 357 OK 40 96 45 92 2.3-5.8 235/8151=43, 3429/825=36, 3423/3428=36, 48/4.8=25...(10) Violated in 4 structures by 0.03 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + H LEU 89 OK 99 100 100 100 2.2-3.7 365=95, 1121/4.1=44, 2768/4.1=34, 3160/4.5=33...(17) H VAL 88 - H LEU 389 far 0 100 0 - 6.0-7.8 Violated in 3 structures by 0.01 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 + H GLU 90 far 17 99 18 - 3.7-6.2 HH2 TRP 72 + H GLU 90 far 2 76 3 - 4.9-8.8 HZ2 TRP 72 + H GLU 90 far 0 97 0 - 5.1-6.9 QE PHE 47 + H GLU 390 far 0 99 0 - 7.5-10.0 H GLU 67 + H GLU 390 far 0 95 0 - 8.5-10.9 H GLU 67 + H GLU 90 far 0 95 0 - 8.5-10.2 HH2 TRP 72 + H GLU 390 far 0 76 0 - 8.8-10.7 HZ2 TRP 72 + H GLU 390 far 0 97 0 - 8.8-10.8 Violated in 9 structures by 0.18 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.92: H GLN 91 + H GLU 90 OK 92 98 100 94 1.8-3.0 1157/3.3=54, 4.6=51, 413/406=31, 3155/6.5=16...(12) H GLN 91 - H GLU 390 far 0 98 0 - 5.5-9.4 H ALA 115 - H GLU 390 far 0 83 0 - 7.7-10.2 H ALA 115 - H GLU 90 far 0 83 0 - 9.2-11.3 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 6 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.7-3.3 412=94, 3.9/1144=46, 1131/1146=38, 401/405=33...(14) H LEU 89 - H GLU 390 far 2 100 3 - 3.8-7.7 H LEU 68 - H GLU 90 far 0 100 0 - 6.9-11.9 H ALA 116 - H GLU 390 far 0 100 0 - 7.3-10.7 H GLN 59 - H GLU 390 far 0 85 0 - 8.3-13.1 H ALA 116 - H GLU 90 far 0 100 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 3.2-4.6 367=91, 401/404=74, 3.6/407=53, 4.0/8205=49...(12) H VAL 88 - H GLU 390 far 2 100 3 - 4.9-7.9 Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 99 2.7-4.4 413/403=78, 2935/3.6=60, 6.4/1143=45, 3158/6.5=34...(14) H PHE 92 - H GLU 390 far 0 95 0 - 5.8-10.5 Violated in 5 structures by 0.03 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 5.13 A increased from 4.32 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 87 + H GLU 90 OK 98 100 100 98 3.6-5.4 3.6/405=68, 3204/1143=65, 5.4/408=42, 6.7/404=41...(8) HA LEU 87 - H GLU 390 far 3 100 3 - 5.4-7.7 HA GLU 41 - H GLU 90 far 0 60 0 - 5.8-7.9 HA ALA 95 - H GLU 390 far 0 100 0 - 9.8-15.3 Violated in 3 structures by 0.02 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 5.50 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.95: HA LEU 86 + H GLU 90 OK 95 96 100 100 3.2-5.7 3088/404=74, 3087=70, 1888/1144=63, 1886/4.6=55...(7) HA LEU 86 - H GLU 390 far 10 96 10 - 5.2-9.9 Violated in 2 structures by 0.02 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 2.9=100 HA GLU 85 - H GLU 90 far 2 81 3 - 3.4-7.3 HA GLU 90 - H GLU 390 far 0 92 0 - 4.5-11.0 HA GLU 85 - H GLU 390 far 0 81 0 - 4.7-8.6 HA LEU 68 - H GLU 90 far 0 92 0 - 8.0-12.8 HA ALA 42 - H GLU 90 far 0 99 0 - 8.5-11.4 HA2 GLY 39 - H GLU 90 far 0 97 0 - 9.8-14.7 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 11 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 2.7-3.5 3.6=100 HA GLN 91 - H GLU 390 far 2 65 3 - 4.0-7.9 HA GLN 91 - H GLU 90 far 0 65 0 - 4.5-5.4 HA LEU 65 - H GLU 90 far 0 71 0 - 4.9-9.2 HA LEU 89 - H GLU 390 far 0 99 0 - 5.0-9.0 HA GLN 59 - H GLU 390 far 0 95 0 - 6.0-10.9 HA LEU 65 - H GLU 390 far 0 71 0 - 8.6-11.5 HA GLN 82 - H GLU 90 far 0 97 0 - 9.0-12.4 HA ALA 116 - H GLU 390 far 0 87 0 - 9.1-12.3 HA GLN 59 - H GLU 90 far 0 95 0 - 9.6-11.5 HA ALA 115 - H GLU 390 far 0 99 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 0 out of 17 assignments used, quality = 0.00: HA LEU 62 - H GLU 390 far 7 100 8 - 4.5-8.7 HD3 PRO 112 - H GLU 90 far 7 65 10 - 3.7-6.6 HD3 PRO 112 - H GLU 390 lone 0 65 35 2 3.9-7.6 3769/6.4=1 HA LEU 62 - H GLU 90 far 0 100 0 - 5.6-7.9 HA LEU 45 - H GLU 90 far 0 90 0 - 5.8-8.7 HA GLU 113 - H GLU 390 far 0 85 0 - 5.8-7.8 HA ARG 66 - H GLU 90 far 0 81 0 - 6.1-8.0 HA LEU 84 - H GLU 90 far 0 90 0 - 6.2-9.1 HA ARG 66 - H GLU 390 far 0 81 0 - 6.5-8.6 HA LEU 93 - H GLU 90 far 0 65 0 - 7.2-9.7 HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.5-9.8 HA LEU 84 - H GLU 390 far 0 90 0 - 8.1-10.8 HA2 GLY 94 - H GLU 390 far 0 78 0 - 8.2-11.2 HA3 GLY 94 - H GLU 90 far 0 98 0 - 8.4-10.8 HA GLU 113 - H GLU 90 far 0 85 0 - 8.6-12.3 HA3 GLY 94 - H GLU 390 far 0 98 0 - 9.2-12.1 HA LEU 93 - H GLU 390 far 0 65 0 - 9.3-14.4 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 11 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.7-3.3 404=97, 1144/3.9=46, 1146/1131=38, 405/401=33...(14) H GLU 90 - H LEU 389 far 2 97 3 - 3.8-7.7 H ALA 117 - H GLN 401 far 0 87 0 - 6.6-11.4 H GLY 94 - H GLN 101 far 0 70 0 - 6.7-8.9 H ALA 63 - H LEU 389 far 0 60 0 - 6.9-10.4 H ALA 63 - H LEU 89 far 0 60 0 - 7.3-9.4 H GLY 94 - H LEU 389 far 0 87 0 - 7.5-10.7 H GLY 94 - H LEU 89 far 0 87 0 - 8.0-10.1 H GLY 94 - H GLN 401 far 0 70 0 - 8.8-11.9 H ALA 117 - H GLN 101 far 0 87 0 - 8.8-10.9 H ALA 117 - H LEU 389 far 0 100 0 - 9.9-14.0 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 2 assignments used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.0-2.9 420=85, 4.0/1158=29, 406/403=27, 427/3.0=26...(16) H PHE 92 - H GLN 391 far 5 99 5 - 3.5-9.1 Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 11 assignments used, quality = 0.39: HA ARG 48 + HE21 GLN 91 OK 39 97 45 89 1.5-5.2 1996=68, 1995/1.7=57, 3.4/1064=10, ~1162=8 HD3 PRO 112 - HE21 GLN 391 far 0 89 0 - 5.0-12.3 HA ARG 48 - HE21 GLN 391 far 0 97 0 - 5.2-10.1 HA ARG 66 - HE21 GLN 391 far 0 76 0 - 5.2-9.4 HA GLU 113 - HE21 GLN 391 far 0 71 0 - 7.1-12.6 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 7.1-12.7 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.9-10.3 HD2 PRO 97 - HE21 GLN 391 far 0 100 0 - 8.3-13.8 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 8.4-12.6 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.6-12.0 HD3 PRO 58 - HE21 GLN 91 far 0 99 0 - 10.0-13.3 Violated in 4 structures by 0.05 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 5.50 A increased from 4.98 A): 2 out of 11 assignments used, quality = 0.99: HA GLN 91 + HE21 GLN 91 OK 97 100 98 100 2.3-5.1 5.5=98, 1858/1.7=84, ~1155=39, 427/6.7=22...(8) HA PHE 92 + HE21 GLN 91 OK 58 81 80 89 1.7-5.6 5.4/1859=41, 3232/1064=29, 8.4=28, 380/4.0=24...(10) HA PHE 92 - HE21 GLN 391 poor 19 81 48 50 1.6-6.1 6.6/3227=15, 6.6/3224=14, 3232/1064=9, 1407/3.5=7...(8) HA GLN 91 - HE21 GLN 391 poor 16 100 23 73 3.4-9.7 3.9/3227=25, 3.9/1063=24, ~3211=16, ~3212=11...(10) HA GLN 59 - HE21 GLN 391 far 9 90 10 - 4.9-7.6 HA PRO 112 - HE21 GLN 391 far 2 99 3 - 5.3-10.2 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 6.7-11.5 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 7.1-11.8 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 8.1-12.2 HB3 SER 111 - HE21 GLN 391 far 0 78 0 - 9.4-15.8 HA GLN 105 - HE21 GLN 91 far 0 100 0 - 9.8-13.9 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 6 assignments used, quality = 0.65: HA ALA 95 + HE21 GLN 91 OK 65 95 73 95 3.2-5.7 2.1/1064=53, ~1719=52, ~446=47, ~1162=42...(7) HA ALA 95 - HE21 GLN 391 poor 15 95 33 49 3.0-9.7 2.1/1064=16, ~1719=14, ~446=12, ~1162=11...(6) HA CYS 49 - HE21 GLN 91 far 6 85 8 - 4.2-9.0 HA LEU 87 - HE21 GLN 91 far 2 92 3 - 5.4-10.3 HA CYS 49 - HE21 GLN 391 far 0 85 0 - 7.7-12.9 HA LEU 87 - HE21 GLN 391 far 0 92 0 - 8.9-11.2 Violated in 3 structures by 0.03 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 91 - HE22 GLN 391 poor 19 99 25 76 2.2-8.3 418=13, 3227/3.5=12, 1063/3.5=11, 3.5/1163=11...(18) HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.0-12.4 HE22 GLN 105 - HE22 GLN 391 far 0 90 0 - 9.7-16.0 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 2 assignments used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE22 GLN 91 - HE21 GLN 391 poor 15 99 23 68 2.2-8.3 417=13, 3.5/1063=10, 3.5/3227=10, 3223/3.5=9...(15) Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.96 A increased from 3.73 A): 1 out of 8 assignments used, quality = 0.92: H LEU 93 + H PHE 92 OK 92 99 93 100 3.2-3.9 421=99, 444/429=59, 422/430=42, 3246/4.0=32...(15) H LEU 62 - H PHE 392 poor 16 81 20 - 2.9-7.0 H GLN 64 - H PHE 392 far 2 96 3 - 3.1-8.7 H LEU 62 - H PHE 92 far 0 81 0 - 4.8-7.4 H GLN 64 - H PHE 92 far 0 96 0 - 5.3-8.7 H LEU 93 - H PHE 392 far 0 99 0 - 5.8-10.9 H LEU 45 - H PHE 92 far 0 57 0 - 7.7-10.5 HE1 HIS 51 - H PHE 92 far 0 89 0 - 9.7-18.2 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 5 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.0-2.9 413=99, 1158/4.0=33, 403/406=29, 3.0/427=29...(18) H GLN 91 - H PHE 392 far 5 100 5 - 3.5-9.1 H ALA 115 - H PHE 392 far 0 65 0 - 6.1-9.7 H ALA 115 - H PHE 92 far 0 65 0 - 7.5-10.3 H VAL 119 - H PHE 392 far 0 89 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.92: H PHE 92 + H LEU 93 OK 92 100 93 100 3.2-3.9 419=96, 429/444=58, 430/422=40, 4.0/3246=30...(16) H PHE 92 - H LEU 393 far 0 100 0 - 5.8-10.9 Violated in 1 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.7-3.5 438=93, 3.6/435=42, 765/1178=32, 4.0/1176=31...(19) H LEU 62 - H GLY 394 far 14 81 18 - 1.8-6.8 H LEU 93 - H GLY 394 far 0 99 0 - 3.8-9.4 H GLN 64 - H GLY 394 far 0 96 0 - 5.7-10.2 H LEU 62 - H GLY 94 far 0 81 0 - 6.2-8.5 H GLN 64 - H GLY 94 far 0 96 0 - 6.8-10.2 HE1 HIS 51 - H GLY 94 far 0 89 0 - 7.6-16.3 H LEU 45 - H GLY 94 far 0 57 0 - 9.8-13.3 Violated in 1 structures by 0.01 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 1.6-2.8 431=100, 2.9/450=29, 1177/2.9=28, 435/449=24...(18) H ALA 61 - H ALA 395 lone 3 97 30 9 2.1-6.0 1725/2.9=5, ~3310=3, 162/163=1 H GLY 94 - H ALA 395 far 0 100 0 - 4.7-8.9 H ALA 117 - H ALA 395 far 0 85 0 - 5.1-9.2 H ALA 61 - H ALA 95 far 0 97 0 - 5.8-7.4 H ALA 117 - H ALA 95 far 0 85 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 2 out of 9 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.7-4.2 4.5=100 QD PHE 92 + H PHE 392 OK 40 99 45 91 1.7-6.1 1149/413=55, 129=23, 2308/2317=18, 144/1166=16...(16) HZ PHE 92 - H PHE 392 far 4 87 5 - 4.6-8.3 HE22 GLN 59 - H PHE 392 far 0 100 0 - 6.1-9.5 H PHE 50 - H PHE 92 far 0 92 0 - 6.5-9.3 H LEU 96 - H PHE 92 far 0 71 0 - 6.9-8.3 H LEU 96 - H PHE 392 far 0 71 0 - 7.3-11.1 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.6-7.9 HE22 GLN 59 - H PHE 92 far 0 100 0 - 8.6-11.3 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 5 assignments used, quality = 0.50: QE PHE 47 + H PHE 92 OK 50 100 50 100 4.0-5.3 98/4.6=65, 3154/3158=60, 314/4.0=52, 2405/2409=45...(13) QE PHE 47 - H PHE 392 far 0 100 0 - 6.3-8.5 H GLU 67 - H PHE 92 far 0 81 0 - 7.3-10.3 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 7.5-10.4 H GLU 67 - H PHE 392 far 0 81 0 - 7.9-11.9 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.60: H ALA 95 + H PHE 92 OK 60 100 60 100 4.4-5.8 3241/3.0=82, 431/430=79, 2.9/1728=74, 1860/3.6=64...(12) H ALA 95 - H PHE 392 far 2 100 3 - 5.8-9.0 HE21 GLN 101 - H PHE 92 far 2 100 3 - 5.7-9.5 HE21 GLN 59 - H PHE 392 far 0 100 0 - 5.9-10.5 HE21 GLN 101 - H PHE 392 far 0 100 0 - 7.3-11.4 HE21 GLN 59 - H PHE 92 far 0 100 0 - 9.8-11.4 Violated in 2 structures by 0.02 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 2.6-3.6 3.6=97, 3.0/413=55, 5.9/429=21, 1863/421=15...(12) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.4-2.6 3.0=100 HA GLN 91 - H PHE 392 poor 13 98 33 39 2.9-7.0 3219/2401=18, 6.7/424=4, 685/4.0=4, 385/4.0=4...(12) HA PRO 112 - H PHE 392 far 5 100 5 - 3.8-7.8 HA GLN 59 - H PHE 392 far 2 76 3 - 3.5-6.9 HA PHE 92 - H PHE 392 far 0 93 0 - 4.4-8.8 HA PRO 112 - H PHE 92 far 0 100 0 - 4.7-6.8 HA GLN 59 - H PHE 92 far 0 76 0 - 7.1-9.3 HB3 SER 111 - H PHE 392 far 0 92 0 - 7.6-12.0 HB3 SER 111 - H PHE 92 far 0 92 0 - 8.0-12.1 HA GLN 105 - H PHE 92 far 0 100 0 - 8.8-12.8 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: HA LEU 62 + H PHE 392 poor 15 73 20 - 3.1-5.9 HA LEU 62 + H PHE 92 far 7 73 10 - 3.8-5.6 HA2 GLY 94 + H PHE 392 far 3 100 3 - 4.5-7.3 HA2 GLY 94 + H PHE 92 far 0 100 0 - 4.8-6.5 HA LEU 93 + H PHE 92 far 0 100 0 - 5.6-6.1 HA LEU 45 + H PHE 92 far 0 99 0 - 5.8-8.4 HA LEU 93 + H PHE 392 far 0 100 0 - 7.1-12.2 HA LEU 84 + H PHE 92 far 0 99 0 - 8.9-12.5 Violated in 1 structures by 0.01 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.79: HB2 PHE 92 + H PHE 92 OK 79 89 100 89 2.2-3.1 4.0=54, 444/421=34, 2.4/129=20, 437/430=17...(11) HB2 PHE 92 - H PHE 392 far 0 89 0 - 3.8-8.8 HD2 ARG 66 - H PHE 92 far 0 100 0 - 5.2-11.6 HD2 ARG 66 - H PHE 392 far 0 100 0 - 5.4-12.7 HB2 CYS 49 - H PHE 92 far 0 100 0 - 9.8-12.7 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 2 assignments used, quality = 0.89: H PHE 92 + H GLY 94 OK 89 99 90 100 3.5-5.1 3.0/435=83, 419/422=72, 4.0/437=55, 426/431=50...(15) H PHE 92 - H GLY 394 far 0 99 0 - 5.4-9.0 Violated in 1 structures by 0.02 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 7 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 1.6-2.8 423=95, 450/2.9=29, 2.9/1177=28, 449/435=23...(18) HE21 GLN 59 - H GLY 394 far 2 100 3 - 2.9-8.8 HE21 GLN 101 - H GLY 94 far 0 100 0 - 3.5-6.0 HE21 GLN 101 - H GLY 394 far 0 100 0 - 4.1-8.0 H ALA 95 - H GLY 394 far 0 100 0 - 4.7-8.9 HE21 GLN 59 - H GLY 94 far 0 100 0 - 7.0-11.3 H GLY 57 - H GLY 394 far 0 100 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 3 out of 6 assignments used, quality = 0.94: QD PHE 92 + H GLY 94 OK 89 93 95 100 2.6-4.7 2.4/437=64, 3.7/435=64, 4.6/422=55, 1864/3.6=54...(16) H LEU 96 + H GLY 94 OK 30 100 33 93 2.7-5.4 4.6/431=56, 3.6/1177=46, 3.6/434=44, 4.9/1181=21...(7) QD PHE 92 + H GLY 394 OK 22 93 48 49 0.5-5.0 148/1181=13, 440/438=8, 2.2/130=6, 107/3.0=6...(12) HE22 GLN 59 - H GLY 394 far 7 87 8 - 3.5-7.8 H LEU 96 - H GLY 394 far 2 100 3 - 4.4-9.5 HE22 GLN 59 - H GLY 94 far 0 87 0 - 6.2-10.8 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 5.50 A increased from 4.66 A): 3 out of 6 assignments used, quality = 0.84: HE22 GLN 101 + H GLY 94 OK 55 96 60 95 2.6-4.6 3.5/1174=71, 3306/2.9=36, 456/3.6=34, 447/431=28...(7) HE21 GLN 91 + H GLY 94 OK 48 60 88 92 1.9-5.2 6.7/430=41, 1859/1861=33, 1720/1177=28, 8.4/435=28...(9) HE22 GLN 101 + H GLY 394 OK 33 96 38 92 4.2-8.7 3302/3.0=73, ~455=36, 456/3.0=30, ~3307=18...(7) HE21 GLN 91 - H GLY 394 poor 17 60 28 - 3.5-8.8 HE22 GLN 105 - H GLY 94 far 7 99 8 - 5.3-7.8 HE22 GLN 105 - H GLY 394 far 0 99 0 - 7.3-15.2 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 3 assignments used, quality = 0.97: HA ALA 95 + H GLY 94 OK 97 100 98 100 4.3-5.3 3.0/431=97, 2.1/1177=77, 6.3=58, ~450=33...(13) HA ALA 95 - H GLY 394 far 2 100 3 - 5.3-8.5 HA LEU 87 - H GLY 94 far 0 100 0 - 9.0-12.8 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 12 assignments used, quality = 0.89: HA PHE 92 + H GLY 94 OK 89 93 98 98 2.9-3.6 3.6/422=52, 3.0/437=41, 3.0/430=40, 449/431=35...(13) HA GLN 91 - H GLY 94 far 17 98 18 - 3.6-5.7 HA GLN 59 - H GLY 394 far 13 76 18 - 2.8-7.2 HA PRO 112 - H GLY 394 far 2 100 3 - 3.3-7.7 HA PHE 92 - H GLY 394 far 2 93 3 - 3.8-8.0 HA GLN 91 - H GLY 394 far 0 98 0 - 4.1-9.9 HA PRO 112 - H GLY 94 far 0 100 0 - 5.0-8.7 HA GLN 59 - H GLY 94 far 0 76 0 - 6.9-10.6 HB3 SER 111 - H GLY 394 far 0 92 0 - 6.9-12.8 HA GLN 105 - H GLY 94 far 0 100 0 - 7.8-10.2 HB3 SER 111 - H GLY 94 far 0 92 0 - 8.7-13.8 HA GLN 105 - H GLY 394 far 0 100 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 9 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.6 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.7-3.0 2.9=100 HA LEU 93 + H GLY 94 OK 64 96 70 96 2.5-3.5 3.6=55, 2.9/422=39, 2.9/1176=27, 2.9/1178=25...(17) HA2 GLY 94 - H GLY 394 far 5 99 5 - 2.4-8.3 HA3 GLY 94 - H GLY 394 far 0 73 0 - 3.3-9.3 HA LEU 62 - H GLY 394 far 0 89 0 - 3.3-6.4 HA LEU 93 - H GLY 394 far 0 96 0 - 3.5-10.0 HA LEU 62 - H GLY 94 far 0 89 0 - 6.3-8.4 HA LEU 45 - H GLY 94 far 0 100 0 - 7.6-10.8 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 1 out of 5 assignments used, quality = 0.87: HB2 PHE 92 + H GLY 94 OK 87 100 88 100 3.9-4.6 3.0/435=80, 444/422=74, 4.0/430=52, 2.4/432=48...(13) HB2 PHE 92 - H GLY 394 far 10 100 10 - 2.5-7.4 HD2 ARG 66 - H GLY 394 far 0 97 0 - 7.4-14.5 HD2 ARG 66 - H GLY 94 far 0 97 0 - 8.6-14.8 HB2 CYS 49 - H GLY 94 far 0 85 0 - 9.3-12.2 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 6 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.7-3.5 422=99, 435/3.6=44, 1178/765=34, 1176/4.0=33...(19) H GLY 94 - H LEU 393 far 2 100 3 - 3.8-9.4 H ALA 117 - H LEU 393 far 0 85 0 - 4.6-7.5 H ALA 61 - H LEU 393 far 0 97 0 - 4.9-10.0 H ALA 117 - H LEU 93 far 0 85 0 - 5.3-8.7 H ALA 61 - H LEU 93 far 0 97 0 - 6.9-8.9 Violated in 1 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 5.25 A increased from 4.42 A): 2 out of 9 assignments used, quality = 0.94: H ALA 95 + H LEU 93 OK 90 97 93 100 3.7-5.7 431/422=90, 3241/3.6=70, 426/421=55, 3.4/3309=54...(15) HE21 GLN 101 + H LEU 93 OK 40 100 45 90 4.2-6.6 455/2.9=50, 3291/3294=34, 1201/3357=34, ~456=28...(8) HE21 GLN 59 - H LEU 393 poor 19 99 40 48 4.0-8.1 850/1661=11, 853/1173=10, 3291/3294=7, 6.9/161=6...(12) H ALA 95 - H LEU 393 far 2 97 3 - 5.1-8.7 HE21 GLN 101 - H LEU 393 far 0 100 0 - 6.5-10.9 HE21 GLN 59 - H LEU 93 far 0 99 0 - 6.7-10.4 HE21 GLN 64 - H LEU 93 far 0 63 0 - 7.4-14.1 HE21 GLN 64 - H LEU 393 far 0 63 0 - 9.1-13.5 H PHE 47 - H LEU 93 far 0 68 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 10 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 1.5-2.9 2.4/444=75, 4.6=65, 149/767=62, 1864/2.9=46...(25) QD PHE 92 + H LEU 393 OK 22 100 33 67 3.3-7.6 1149/7.7=14, 2308/1173=12, 106=12, 424/419=11...(19) HZ PHE 92 - H LEU 393 poor 13 71 40 47 2.1-7.8 171/3.8=33, 3.8/106=7, 2.2/132=6, 176/1661=5 HZ PHE 92 - H LEU 93 far 4 71 5 - 4.0-6.5 HE22 GLN 59 - H LEU 393 far 2 100 3 - 3.8-6.8 H LEU 96 - H LEU 93 far 2 87 3 - 4.2-7.2 HE22 GLN 59 - H LEU 93 far 0 100 0 - 5.5-8.8 H LEU 96 - H LEU 393 far 0 87 0 - 7.2-10.3 H PHE 50 - H LEU 93 far 0 78 0 - 7.9-10.9 HE22 GLN 107 - H LEU 93 far 0 89 0 - 9.2-13.9 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 4 assignments used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 6.2-7.4 H ARG 103 + H LEU 93 far 0 97 0 - 8.8-11.6 QE PHE 47 + H LEU 393 far 0 100 0 - 8.9-11.3 H ILE 100 + H LEU 93 far 0 100 0 - 10.0-12.2 Violated in 20 structures by 1.75 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 1 out of 12 assignments used, quality = 0.93: HA PHE 92 + H LEU 93 OK 93 93 100 100 2.6-3.5 3.6=100 HA PRO 112 - H LEU 393 far 17 100 18 - 3.7-7.5 HA GLN 59 - H LEU 393 poor 17 76 23 - 2.8-6.7 HA GLN 91 - H LEU 93 far 15 98 15 - 4.0-5.3 HA PRO 112 - H LEU 93 far 10 100 10 - 2.1-6.6 HA GLN 91 - H LEU 393 far 5 98 5 - 3.1-8.3 HA GLN 105 - H LEU 93 far 0 100 0 - 5.4-9.7 HA GLN 59 - H LEU 93 far 0 76 0 - 5.6-7.8 HB3 SER 111 - H LEU 93 far 0 92 0 - 5.7-11.3 HA PHE 92 - H LEU 393 far 0 93 0 - 5.9-10.7 HB3 SER 111 - H LEU 393 far 0 92 0 - 8.0-11.1 QA GLY 106 - H LEU 93 far 0 65 0 - 9.2-12.7 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 5 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 HA2 GLY 94 - H LEU 393 far 7 99 8 - 2.9-7.2 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.0-5.5 HA LEU 93 - H LEU 393 far 0 100 0 - 5.8-12.3 HA LEU 45 - H LEU 93 far 0 95 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.96: HB2 PHE 92 + H LEU 93 OK 96 98 100 98 1.6-2.5 3249=50, 429/421=44, 2.4/440=40, 1.8/3246=37...(19) HB2 PHE 92 - H LEU 393 far 0 98 0 - 5.0-10.2 HD2 ARG 66 - H LEU 93 far 0 100 0 - 8.3-13.6 HD2 ARG 66 - H LEU 393 far 0 100 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.81 A increased from 3.21 A): 2 out of 6 assignments used, quality = 0.92: H LEU 96 + H ALA 95 OK 88 100 95 93 2.0-3.8 4.6=56, 3.6/1111=55, 4.9/1113=16, 1186/7.2=15...(12) QD PHE 92 + H ALA 95 OK 33 93 38 95 2.2-5.1 3.7/3241=36, ~160=30, 432/431=29, 4.5/426=25...(17) H LEU 96 - H ALA 395 far 15 100 15 - 3.3-7.1 QD PHE 92 - H ALA 395 far 14 93 15 - 2.7-5.9 HE22 GLN 59 - H ALA 395 far 7 87 8 - 3.0-7.7 HE22 GLN 59 - H ALA 95 far 0 87 0 - 6.2-9.9 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 2 assignments used, quality = 0.51: HE22 GLN 91 + H ALA 95 OK 51 100 53 97 1.3-5.1 1719/2.9=52, 1858/1860=40, ~416=37, ~1064=31...(10) HE22 GLN 91 - H ALA 395 poor 13 100 28 46 1.8-8.8 1719/2.9=14, 1719/8163=11, ~1064=10, ~416=9...(6) Violated in 1 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 5.35 A increased from 4.76 A): 3 out of 6 assignments used, quality = 0.84: HE22 GLN 101 + H ALA 95 OK 58 96 73 83 3.4-6.0 3306/3.4=32, 433/431=26, 1209/7.0=23, 1720/2.9=22...(9) HE21 GLN 91 + H ALA 95 OK 52 60 88 99 1.9-5.0 1.7/446=70, 1859/1860=46, ~1719=44, 1720/2.9=40...(11) HE22 GLN 101 + H ALA 395 OK 22 96 28 84 4.4-6.7 3302/3.6=64, 456/3.6=27, 433/431=16, 1209/6.8=10...(8) HE21 GLN 91 - H ALA 395 poor 13 60 40 53 2.3-8.3 1.7/446=18, 1720/2.9=12, ~1719=12, ~1162=10...(7) HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.8-9.9 HE22 GLN 105 - H ALA 395 far 0 99 0 - 8.3-14.0 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 4 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.6-2.7 3.0=100 HA ALA 95 - H ALA 395 far 0 95 0 - 4.2-7.5 HA CYS 49 - H ALA 95 far 0 85 0 - 6.3-9.6 HA LEU 87 - H ALA 95 far 0 92 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.83 A increased from 3.86 A): 1 out of 10 assignments used, quality = 0.97: HA PHE 92 + H ALA 95 OK 97 99 98 100 2.6-4.2 3241=97, 3232/2.9=79, 435/431=79, 3.0/426=55...(15) HA PHE 92 - H ALA 395 far 12 99 13 - 3.6-7.0 HA GLN 91 - H ALA 95 far 7 89 8 - 5.0-6.4 HA PRO 112 - H ALA 395 far 2 99 3 - 4.8-10.0 HA GLN 91 - H ALA 395 far 2 89 3 - 4.1-10.6 HA PRO 112 - H ALA 95 far 0 99 0 - 5.2-10.4 HB3 SER 111 - H ALA 395 far 0 99 0 - 8.7-15.1 HB3 SER 111 - H ALA 95 far 0 99 0 - 9.5-15.9 HA ARG 46 - H ALA 95 far 0 99 0 - 9.9-12.8 HA GLN 105 - H ALA 95 far 0 95 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 2 out of 9 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 98 99 100 99 2.4-3.3 3.4=94, 2.9/431=56, 4.9/1111=26, ~434=14...(13) HA3 GLY 94 + H ALA 95 OK 73 73 100 99 3.3-3.6 3.4=94, 2.9/431=56, 4.9/1111=26, ~434=14...(13) HA LEU 93 - H ALA 95 poor 19 96 20 - 3.0-5.3 HA2 GLY 94 - H ALA 395 far 10 99 10 - 3.5-9.2 HA LEU 62 - H ALA 395 far 0 89 0 - 4.2-7.1 HA3 GLY 94 - H ALA 395 far 0 73 0 - 4.3-10.3 HA LEU 93 - H ALA 395 far 0 96 0 - 4.7-8.7 HA LEU 62 - H ALA 95 far 0 89 0 - 5.2-7.9 HA LEU 45 - H ALA 95 far 0 100 0 - 7.5-10.5 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 18 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.5-2.8 3.0=100 HA GLN 91 - H LEU 389 far 8 83 10 - 2.9-7.0 QA GLY 121 - H GLN 401 far 0 51 0 - 5.2-9.2 HA LEU 89 - H LEU 389 far 0 93 0 - 6.0-10.9 HA ALA 116 - H GLN 101 far 0 56 0 - 6.1-9.6 HA ALA 116 - H GLN 401 far 0 56 0 - 6.3-9.8 HA GLN 91 - H LEU 89 far 0 83 0 - 6.7-7.5 HA GLN 59 - H LEU 389 far 0 99 0 - 7.3-11.2 HA ALA 115 - H GLN 101 far 0 78 0 - 7.7-10.3 HA GLN 82 - H LEU 89 far 0 100 0 - 7.9-10.7 QA GLY 127 - H GLN 101 far 0 70 0 - 8.0-19.0 HA GLN 105 - H GLN 101 far 0 58 0 - 8.2-9.4 QA GLY 121 - H GLN 101 far 0 51 0 - 8.8-10.2 HA GLN 59 - H LEU 89 far 0 99 0 - 8.8-10.5 QA GLY 106 - H GLN 101 far 0 87 0 - 9.0-10.0 HA ALA 115 - H GLN 401 far 0 78 0 - 9.4-12.9 HA ALA 116 - H LEU 389 far 0 71 0 - 9.4-13.8 HA GLN 59 - H GLN 401 far 0 86 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.97 A increased from 3.34 A): 3 out of 9 assignments used, quality = 0.98: H ALA 95 + H LEU 96 OK 94 100 98 96 2.0-3.8 445=73, 1111/3.6=58, 1113/4.9=17, 7.2/1186=17...(12) HE21 GLN 101 + H LEU 96 OK 59 100 70 85 2.2-5.1 3.5/1184=25, 1201/4.9=22, 3.5/1183=21, 1198/3.8=21...(12) H ALA 95 + H LEU 396 OK 22 100 28 81 3.3-7.1 3.4/461=28, 3.4/461=26, 1112/4.8=17, 2.9/1721=15...(14) HE21 GLN 59 - H LEU 396 far 2 100 3 - 3.3-8.5 H GLY 57 - H LEU 396 far 2 100 3 - 3.5-8.9 HE21 GLN 101 - H LEU 396 far 0 100 0 - 4.6-7.8 HE21 GLN 59 - H LEU 96 far 0 100 0 - 5.8-9.7 H GLY 57 - H LEU 96 far 0 100 0 - 6.3-9.2 H LEU 122 - H LEU 396 far 0 63 0 - 8.6-12.5 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 2 assignments used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.2-4.0 224/454=84, 466=80, 3.6/3438=71, 3.0/2032=56...(12) H GLU 99 - H GLN 401 far 0 100 0 - 9.6-12.3 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 9 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.0-2.1 231=94, 3.0/474=39, 3495/1136=32, 3492/1137=23...(20) H ARG 103 - H GLN 101 far 0 97 0 - 3.5-4.2 QE PHE 47 - H LEU 89 far 0 87 0 - 4.5-6.6 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 5.4-7.6 H GLU 67 - H LEU 89 far 0 64 0 - 6.7-8.7 QE PHE 47 - H LEU 389 far 0 87 0 - 7.0-9.0 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 8.2-10.8 H GLU 67 - H LEU 389 far 0 64 0 - 9.0-11.8 H ILE 100 - H GLN 401 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.44: HA LEU 93 + HE21 GLN 101 OK 27 83 45 72 1.8-4.3 456/1.7=27, 3261/1201=17, 3.9/3291=14, 2.9/1199=14...(10) HA3 GLY 94 + HE21 GLN 401 OK 24 90 38 70 1.5-6.1 ~3302=36, 456/1.7=23, 3307=18, ~456=12...(8) HA2 GLY 94 - HE21 GLN 401 far 7 92 8 - 2.9-6.1 HA3 GLY 94 - HE21 GLN 101 far 2 90 3 - 3.8-6.3 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 5.1-11.1 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 5.2-9.9 HA2 GLY 94 - HE21 GLN 101 far 0 92 0 - 5.2-6.8 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 5.5-8.1 HA GLU 113 - HE21 GLN 401 far 0 68 0 - 7.0-10.9 HA VAL 104 - HE21 GLN 401 far 0 71 0 - 7.8-9.9 HA GLU 113 - HE21 GLN 101 far 0 68 0 - 8.4-11.0 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 9.0-12.7 Violated in 2 structures by 0.07 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 3 out of 12 assignments used, quality = 0.65: HA LEU 93 + HE22 GLN 101 OK 35 83 58 73 1.9-3.7 455/1.7=42, 3261/1209=16, 5.3/3306=12, ~1199=12...(8) HA3 GLY 94 + HE22 GLN 401 OK 29 90 43 76 1.5-7.7 1.8/3302=53, 455/1.7=37, 3306=8, 2.9/433=7 HA2 GLY 94 + HE22 GLN 401 OK 24 92 35 74 2.7-7.0 3302=52, ~455=25, ~3307=12, 1.8/3306=9...(6) HA3 GLY 94 - HE22 GLN 101 far 5 90 5 - 3.5-5.4 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 4.6-9.6 HA2 GLY 94 - HE22 GLN 101 far 0 92 0 - 4.8-6.1 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.7-9.6 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 5.9-10.1 HA VAL 104 - HE22 GLN 401 far 0 71 0 - 6.5-9.9 HA GLU 113 - HE22 GLN 401 far 0 68 0 - 7.1-11.5 HA GLU 113 - HE22 GLN 101 far 0 68 0 - 7.8-10.9 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 9.0-12.6 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 5 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.4-2.9 467=99, 3531/1214=47, 1793/2.9=38, 3535/3533=37...(18) H GLY 127 - H ALA 402 far 0 96 0 - 8.1-19.1 H ALA 116 - H ALA 402 far 0 100 0 - 8.9-12.8 H ALA 116 - H ALA 102 far 0 100 0 - 9.3-11.8 H GLN 101 - H ALA 402 far 0 100 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 3 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.0-3.1 230=98, 242/2.9=58, 244/3.6=38, ~3558=17...(20) H ILE 100 - H ALA 102 far 2 100 3 - 3.4-4.4 H ILE 100 - H ALA 402 far 0 100 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.2-3.3 3.6=100 HA ALA 95 + H LEU 396 OK 34 100 45 75 1.5-4.9 5.2/461=20, 2.1/1721=19, 5.2/461=19, 399/3.6=13...(13) Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 96 + H LEU 396 OK 21 99 28 78 2.9-6.8 3366=17, 3.7/3353=15, 3.0/3362=15, 3.7/1189=14...(15) HA GLU 114 - H LEU 396 far 0 65 0 - 8.6-13.2 HA GLU 90 - H LEU 396 far 0 76 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 0 out of 12 assignments used, quality = 0.00: HA3 GLY 94 - H LEU 396 poor 14 90 40 39 2.6-9.0 4.9/1721=9, 3330/4.6=8, 5.2/459=8, 3.4/452=7...(8) HA2 GLY 94 - H LEU 396 poor 13 92 38 38 2.3-8.3 3330/4.6=11, 4.9/1721=9, 5.2/459=8, 3.4/452=7...(7) HA3 GLY 94 - H LEU 96 far 11 90 13 - 3.4-5.8 HA LEU 93 - H LEU 96 far 8 83 10 - 3.3-6.0 HA2 GLY 94 - H LEU 96 far 2 92 3 - 3.9-5.8 HA LEU 62 - H LEU 96 far 0 98 0 - 5.2-9.5 HA LEU 93 - H LEU 396 far 0 83 0 - 5.8-9.4 HA GLU 113 - H LEU 396 far 0 68 0 - 6.6-11.5 HA LEU 62 - H LEU 396 far 0 98 0 - 7.4-10.3 HA GLU 113 - H LEU 96 far 0 68 0 - 8.7-12.8 HA VAL 104 - H LEU 396 far 0 71 0 - 8.9-12.8 HA VAL 104 - H LEU 96 far 0 71 0 - 10.0-11.7 Violated in 18 structures by 0.40 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 0 out of 2 assignments used, quality = 0.00: HA GLN 101 + H LEU 96 far 0 100 0 - 5.3-6.5 HA GLN 101 + H LEU 396 far 0 100 0 - 6.2-8.5 Violated in 20 structures by 0.60 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.3-4.8 4.8=100 HD3 PRO 97 + H LEU 396 OK 26 100 33 81 3.2-6.4 3327/1189=20, 3325/3353=17, 3422=16, 4.8/3362=15...(13) HB2 PHE 50 - H LEU 96 far 0 68 0 - 5.6-10.9 HB2 PHE 50 - H LEU 396 far 0 68 0 - 8.6-13.3 QD ARG 103 - H LEU 396 far 0 97 0 - 9.0-13.9 QD ARG 103 - H LEU 96 far 0 97 0 - 9.7-12.5 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 5 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.2-3.6 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.7-7.4 HA ARG 103 - H GLU 99 far 0 68 0 - 7.2-8.5 HA PRO 98 - H GLU 399 far 0 100 0 - 7.5-11.3 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 11 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.8-3.9 2.5/1190=81, 5.6=66, 1.8/3444=64, 8.2/1192=21...(7) HA GLU 54 - H GLU 399 far 17 99 18 - 4.6-10.1 QA GLY 128 - H GLU 99 far 3 100 3 - 4.9-19.2 HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.5-6.7 HD3 PRO 58 - H GLU 399 far 0 76 0 - 6.0-9.4 HD3 PRO 98 - H GLU 399 far 0 100 0 - 6.2-9.8 HD2 PRO 97 - H GLU 399 far 0 83 0 - 6.4-11.7 HD2 PRO 126 - H GLU 99 far 0 90 0 - 7.4-18.8 HA GLU 54 - H GLU 99 far 0 99 0 - 7.4-10.2 HD3 PRO 58 - H GLU 99 far 0 76 0 - 7.7-10.0 QA GLY 128 - H GLU 399 far 0 100 0 - 8.3-20.5 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 4 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.2-4.0 453=100, 454/224=91, 3438/3.6=79, 2032/3.0=67...(12) H GLY 127 - H GLU 99 far 0 100 0 - 8.8-20.2 H GLN 59 - H GLU 399 far 0 100 0 - 9.6-12.5 H GLN 101 - H GLU 399 far 0 100 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.4-2.9 457=93, 1214/4.0=43, 3533/4.0=37, 2.9/1793=36...(18) H GLY 106 - H GLN 101 far 0 78 0 - 7.9-8.9 H LEU 45 - H LEU 89 far 0 62 0 - 9.3-11.5 H ALA 102 - H GLN 401 far 0 99 0 - 9.9-12.5 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 8 assignments used, quality = 0.00: QD PHE 92 + H LEU 89 far 6 77 8 - 4.9-7.2 H LEU 96 + H GLN 101 far 0 100 0 - 5.9-7.0 HE22 GLN 59 + H GLN 401 far 0 87 0 - 6.2-12.2 QD PHE 92 + H LEU 389 far 0 77 0 - 6.3-10.3 H LEU 96 + H GLN 401 far 0 100 0 - 6.7-8.6 QD PHE 92 + H GLN 101 far 0 93 0 - 6.8-9.5 HE22 GLN 59 + H GLN 101 far 0 87 0 - 6.9-10.6 HE22 GLN 59 + H LEU 389 far 0 70 0 - 7.9-12.3 Violated in 17 structures by 0.30 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.20 A increased from 3.53 A): 1 out of 8 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 3.1-3.7 3438=100, 3437/467=46, 3.6/453=46, 3433/2.9=41...(18) HA LEU 86 - H LEU 89 poor 20 51 43 90 2.8-5.6 3088=44, 3.6/366=31, 408/404=29, 1886/3.9=26...(8) HA GLU 99 - H GLN 101 far 12 96 13 - 4.3-5.0 HA LEU 86 - H LEU 389 far 6 51 13 - 3.2-7.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.3-6.8 HA PRO 98 - H GLN 401 far 0 100 0 - 7.3-9.8 HA LEU 118 - H GLN 401 far 0 60 0 - 7.7-11.5 HA LEU 118 - H GLN 101 far 0 60 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 0 out of 23 assignments used, quality = 0.00: HD3 PRO 112 - H LEU 89 poor 18 51 43 82 2.8-4.9 2.3/3811=53, 3758/3.9=27, 3754/3.9=25, 3753/4.7=24 HA LEU 62 - H LEU 89 far 2 87 3 - 4.1-6.2 HA ARG 66 - H LEU 89 far 2 64 3 - 4.3-6.6 HA LEU 84 - H LEU 89 far 0 74 0 - 5.0-8.8 HA GLU 113 - H LEU 389 far 0 68 0 - 5.2-9.1 HA LEU 93 - H GLN 101 far 0 65 0 - 5.2-8.4 HA3 GLY 94 - H GLN 101 far 0 98 0 - 5.7-8.1 HD3 PRO 112 - H LEU 389 far 0 51 0 - 6.2-10.3 HA VAL 104 - H GLN 101 far 0 87 0 - 6.4-7.6 HA3 GLY 94 - H GLN 401 far 0 98 0 - 6.5-10.0 HA LEU 62 - H LEU 389 far 0 87 0 - 6.9-10.0 HA ARG 66 - H LEU 389 far 0 64 0 - 7.3-9.9 HA2 GLY 94 - H LEU 389 far 0 62 0 - 7.3-10.6 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.3-9.5 HA LEU 93 - H LEU 89 far 0 51 0 - 7.6-10.4 HA GLU 113 - H LEU 89 far 0 68 0 - 7.7-10.1 HA2 GLY 94 - H GLN 401 far 0 78 0 - 7.9-10.3 HA LEU 84 - H LEU 389 far 0 74 0 - 8.1-10.3 HA3 GLY 94 - H LEU 389 far 0 83 0 - 8.1-11.6 HA LEU 45 - H LEU 89 far 0 74 0 - 8.3-10.5 HA LEU 93 - H GLN 401 far 0 65 0 - 9.2-13.8 HA LYS 80 - H LEU 89 far 0 81 0 - 9.5-13.6 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.8-11.3 Violated in 5 structures by 0.02 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.6-2.8 2.9=100 HA GLN 101 - H GLN 401 far 0 100 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.50 A increased from 5.11 A): 1 out of 6 assignments used, quality = 0.79: HB2 PHE 92 + H LEU 89 OK 79 100 80 99 4.0-6.0 3168/3.0=92, 3185/3198=65, ~3192=50, 3238/2314=34 HD2 ARG 66 - H LEU 389 poor 19 97 20 - 4.2-11.1 HD2 ARG 66 - H LEU 89 poor 19 97 20 - 4.8-7.9 HB2 PHE 92 - H LEU 389 far 0 100 0 - 7.1-10.7 HA CYS 69 - H LEU 89 far 0 90 0 - 7.6-10.4 HB2 PHE 92 - H GLN 101 far 0 87 0 - 9.2-11.6 Violated in 9 structures by 0.18 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 13 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.4-3.5 3.6=98, 3.0/454=65, 3.0/1136=60, 422/4.4=39...(21) HA PRO 112 - H LEU 89 far 0 62 0 - 4.9-7.4 QA GLY 121 - H GLN 401 far 0 71 0 - 5.2-9.2 HA PHE 92 - H LEU 89 far 0 83 0 - 5.7-7.9 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.1-9.6 HA PRO 112 - H LEU 389 far 0 62 0 - 6.7-11.2 HA PHE 92 - H LEU 389 far 0 83 0 - 6.9-10.0 HA GLN 105 - H GLN 101 far 0 63 0 - 8.2-9.4 HB3 SER 111 - H LEU 389 far 0 84 0 - 8.3-11.6 HA ILE 100 - H GLN 401 far 0 98 0 - 8.6-10.0 QA GLY 121 - H GLN 101 far 0 71 0 - 8.8-10.2 HA PHE 92 - H GLN 101 far 0 98 0 - 9.3-10.9 HA PRO 112 - H GLN 101 far 0 78 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.97: HA GLN 101 + HE21 GLN 101 OK 97 100 98 100 1.3-3.7 3523=71, 4089/3.5=70, 477/1.7=66, 3331/1201=37...(17) HA GLN 101 - HE21 GLN 401 far 0 100 0 - 5.3-8.4 Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 0 out of 7 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 5 100 5 - 4.8-6.4 HA LEU 118 + HE21 GLN 401 far 2 60 3 - 4.9-8.8 HA ARG 103 + HE21 GLN 101 far 0 85 0 - 7.6-10.0 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 7.9-10.2 HA LEU 118 + HE21 GLN 101 far 0 60 0 - 8.3-10.8 HA PRO 98 + HE21 GLN 401 far 0 100 0 - 8.9-12.0 HA GLU 99 + HE21 GLN 401 far 0 96 0 - 9.7-12.1 Violated in 20 structures by 1.03 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 4 assignments used, quality = 0.69: HA GLN 101 + HE22 GLN 101 OK 69 96 73 100 2.9-5.0 475/1.7=87, 4089/3.5=78, 5.8=64, 3331/1209=37...(13) HA GLN 101 - HE22 GLN 401 far 7 96 8 - 4.0-7.3 HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 7.5-11.0 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 0 out of 9 assignments used, quality = 0.00: HA PRO 98 + HE22 GLN 101 far 5 100 5 - 4.5-7.0 HA LEU 118 + HE22 GLN 401 far 3 60 5 - 4.1-9.8 HA PRO 98 + HE22 GLN 401 far 0 100 0 - 7.7-11.3 HA GLU 99 + HE22 GLN 401 far 0 96 0 - 8.5-11.4 HA ARG 103 + HE22 GLN 101 far 0 85 0 - 8.6-11.0 HA GLU 99 + HE22 GLN 101 far 0 96 0 - 8.9-10.8 HA LEU 118 + HE22 GLN 101 far 0 60 0 - 8.9-12.1 HA ARG 103 + HE22 GLN 401 far 0 85 0 - 9.6-12.7 HA PHE 50 + HE22 GLN 101 far 0 78 0 - 9.7-14.6 Violated in 18 structures by 1.19 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 11 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 - 3.4-6.0 H ALA 95 - HE22 GLN 401 far 0 97 0 - 4.4-6.7 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 4.5-7.8 HE21 GLN 64 - HE22 GLN 101 far 0 63 0 - 5.1-13.2 H LEU 122 - HE22 GLN 401 far 0 81 0 - 5.7-9.5 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 5.8-10.2 H GLY 57 - HE22 GLN 401 far 0 99 0 - 6.3-11.9 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 7.3-12.7 H GLY 57 - HE22 GLN 101 far 0 99 0 - 9.0-12.1 H LEU 122 - HE22 GLN 101 far 0 81 0 - 9.3-12.3 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 4 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 4.2-8.4 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 4.5-7.8 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 8.1-12.7 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): 2 out of 7 assignments used, quality = 0.86: H GLN 101 + HE21 GLN 101 OK 82 100 83 100 3.8-6.1 2.9/475=86, 1135/4.5=77, 4109/3.5=76, 4105/3.5=75...(17) H ALA 116 + HE21 GLN 401 OK 22 100 43 52 4.1-8.1 482/1.7=22, 2.9/1658=17, 982/1199=13, 3365/3364=6...(7) H ALA 116 - HE21 GLN 101 poor 18 100 33 55 4.4-7.5 982/1199=30, 482/1.7=25, 3358/1201=7, 3352/1202=5...(6) H GLN 59 - HE21 GLN 401 far 5 96 5 - 5.1-7.0 H GLN 101 - HE21 GLN 401 far 0 100 0 - 5.9-9.4 H GLN 59 - HE21 GLN 101 far 0 96 0 - 7.3-10.2 H LEU 89 - HE21 GLN 101 far 0 99 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 2 out of 7 assignments used, quality = 0.45: H GLN 101 + HE22 GLN 101 OK 30 100 30 100 5.1-6.4 2.9/477=79, 1135/4.5=77, 4109/3.5=76, 4105/3.5=75...(17) H ALA 116 + HE22 GLN 101 OK 21 100 38 57 4.2-7.5 982/1207=47, 481/1.7=12, 3358/1209=6 H ALA 116 - HE22 GLN 401 poor 19 100 43 44 3.4-8.1 982/1207=21, 481/1.7=15, ~1658=13, 3358/1209=3 H GLN 59 - HE22 GLN 401 far 7 96 8 - 4.4-8.1 H GLN 101 - HE22 GLN 401 far 5 100 5 - 4.5-8.1 H GLN 59 - HE22 GLN 101 far 0 96 0 - 6.2-9.5 H LEU 89 - HE22 GLN 101 far 0 99 0 - 8.9-11.1 Violated in 1 structures by 0.00 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.0-6.5 HA PRO 97 + H ALA 402 far 0 68 0 - 9.0-12.0 Violated in 20 structures by 1.37 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 2.6-2.9 2.9=100 HA PRO 98 + H ALA 102 OK 40 83 58 85 1.5-2.6 3438/467=26, 3437=24, 3448/2.9=22, ~1796=19...(13) HA GLU 99 - H ALA 102 far 0 97 0 - 3.7-5.4 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.1-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.5-11.1 HA GLN 101 - H ALA 402 far 0 96 0 - 9.7-12.9 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 6 assignments used, quality = 0.96: H ARG 103 + H VAL 104 OK 96 97 100 98 2.2-2.9 239/3.6=42, 226=39, 3568/3569=29, 244/738=28...(17) HZ2 TRP 72 - H GLU 41 far 0 85 0 - 4.4-7.1 H ILE 100 - H VAL 104 far 0 100 0 - 5.4-6.3 QE PHE 47 - H GLU 41 far 0 85 0 - 7.0-8.6 H TRP 72 - H GLU 41 far 0 62 0 - 7.3-8.8 H TRP 72 - H GLU 341 far 0 62 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.85: H GLN 107 + H ARG 108 OK 85 100 85 100 1.8-2.8 491=99, 1233/4.0=50, 1232/4.5=36, 529/4.8=25...(9) HE21 GLN 107 - H ARG 108 far 4 73 5 - 3.0-6.9 H SER 111 - H ARG 108 far 0 99 0 - 6.8-7.9 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 5 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.8-4.1 489/1.7=78, 3571=57, 3588/2.3=48, 3938/3914=46...(14) HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 6.4-12.7 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.2-15.0 HA GLU 113 - HE22 GLN 107 far 0 100 0 - 9.2-14.0 HA3 GLY 94 - HE22 GLN 407 far 0 95 0 - 9.8-13.4 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 6 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.7-3.7 488/1.7=75, 3573=50, 3588/2.3=47, 2.3/1240=38...(17) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 6.6-14.7 HA2 GLY 110 - HE21 GLN 107 far 0 71 0 - 8.1-12.8 HA3 GLY 94 - HE21 GLN 407 far 0 99 0 - 8.5-12.7 HD3 PRO 58 - HE21 GLN 407 far 0 81 0 - 9.9-14.8 HD3 PRO 58 - HE21 GLN 107 far 0 81 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.93: H GLY 106 + H GLN 107 OK 93 99 100 95 2.4-2.7 4.7=59, 4.6/509=29, 524/528=29, 5.6/1235=25...(10) H ALA 102 - H GLN 107 far 0 99 0 - 8.4-9.4 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 2 assignments used, quality = 0.79: H ARG 108 + H GLN 107 OK 79 99 83 96 1.8-2.8 487=81, 4.0/1233=44, 4.5/1232=31, 4.8/529=22...(9) H ARG 124 - H GLN 107 far 0 81 0 - 9.3-12.5 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 3 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.7 4.7=100 HE21 GLN 107 + H GLY 106 OK 57 73 85 92 2.9-4.7 ~503=51, 506/2.5=47, 6.6/490=35, 508/5.9=25...(6) H SER 111 - H GLY 106 far 0 99 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.6-2.9 4.6=100 Violated in 0 structures by 0.00 A. Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 1 out of 5 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.3-2.9 637=100, 3.2/1219=44, 728/3577=31, 486/495=27...(16) H GLY 121 - H GLN 405 far 0 100 0 - 4.4-7.9 H ALA 115 - H GLN 105 far 0 73 0 - 7.0-10.0 H ALA 115 - H GLN 405 far 0 73 0 - 8.0-11.6 H GLY 121 - H GLN 105 far 0 100 0 - 8.3-10.8 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.61 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.82: H ARG 103 + H GLN 105 OK 82 87 95 100 3.8-4.5 486/637=84, 3.6/513=66, 5.4/1219=49, 1794/1218=48...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.87: HA ALA 102 + HE21 GLN 105 OK 87 100 88 100 2.0-4.6 1591=92, 1588/2.3=75, 497/1.7=71, 1587/4.0=66...(9) HA PRO 98 - HE21 GLN 105 far 2 63 3 - 4.9-8.1 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.66: HA ALA 102 + HE22 GLN 105 OK 66 98 68 100 2.1-4.7 496/1.7=84, 1588/2.3=80, 1587/4.0=71, ~1223=48...(9) HA PRO 98 - HE22 GLN 105 far 14 83 18 - 4.2-7.8 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 8.2-11.7 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.2-3.5 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 - 7.9-9.5 Violated in 20 structures by 5.45 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HA GLN 105 - H ARG 108 poor 15 95 68 23 2.6-4.6 527/491=23 QA GLY 127 - H ARG 108 far 0 85 0 - 5.8-20.1 QA GLY 121 - H ARG 408 far 0 97 0 - 6.3-12.0 QA GLY 127 - H ARG 408 far 0 85 0 - 7.3-26.7 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.1-10.4 QA GLY 121 - H ARG 108 far 0 97 0 - 9.2-11.3 HA PRO 112 - H ARG 108 far 0 99 0 - 9.7-11.0 Violated in 3 structures by 0.03 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.58: HD2 PRO 109 + H ARG 108 OK 58 78 88 84 1.9-2.9 4.8=54, 2.3/1247=47, 3940/1251=15, 3707/491=13 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 1 assignment used, quality = 0.00: QD ARG 124 + H ARG 408 far 0 87 0 - 9.1-20.5 Violated in 20 structures by 10.26 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.06 A increased from 4.76 A): 1 out of 9 assignments used, quality = 0.97: QA GLY 106 + HE22 GLN 107 OK 97 100 98 99 1.8-5.2 506/1.7=75, ~1232=59, 4.4/504=53, 5.2/512=41...(10) HA GLN 105 - HE22 GLN 107 poor 17 73 23 - 4.5-6.7 HA ALA 115 - HE22 GLN 107 far 12 95 13 - 4.1-8.4 QA GLY 127 - HE22 GLN 107 far 11 87 13 - 3.5-16.7 QA GLY 121 - HE22 GLN 107 far 3 65 5 - 5.2-7.5 QA GLY 121 - HE22 GLN 407 far 0 65 0 - 7.6-12.4 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 8.0-9.6 QA GLY 127 - HE22 GLN 407 far 0 87 0 - 8.5-24.7 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 9.5-16.0 Violated in 3 structures by 0.02 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 6 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 3.0-4.6 5.3=86, 508/1.7=77, ~1232=54, 4.4/503=53...(9) HA ARG 108 - HE22 GLN 107 far 2 87 3 - 3.9-8.2 HA LEU 122 - HE22 GLN 107 lone 1 76 28 4 3.6-6.7 508/1.7=3 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 6.5-10.8 HB2 SER 111 - HE22 GLN 107 far 0 73 0 - 8.4-14.3 HA ARG 108 - HE22 GLN 407 far 0 87 0 - 8.8-18.8 Violated in 0 structures by 0.00 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 124 + HE21 GLN 107 far 0 97 0 - 5.8-13.4 QD ARG 124 + HE21 GLN 407 far 0 97 0 - 8.9-19.1 Violated in 20 structures by 4.57 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.25 A increased from 4.66 A): 1 out of 8 assignments used, quality = 0.84: QA GLY 106 + HE21 GLN 107 OK 84 100 85 100 2.8-5.3 503/1.7=84, ~1232=63, 4.4/508=54, 7.3/489=34...(10) HA GLN 105 - HE21 GLN 107 poor 20 89 23 - 4.3-6.4 QA GLY 127 - HE21 GLN 107 far 12 97 13 - 3.4-15.6 QA GLY 121 - HE21 GLN 107 far 10 83 13 - 3.7-7.2 HA ALA 115 - HE21 GLN 107 far 4 83 5 - 4.8-7.9 QA GLY 121 - HE21 GLN 407 far 0 83 0 - 8.4-12.6 HA GLN 105 - HE21 GLN 407 far 0 89 0 - 8.5-15.0 QA GLY 127 - HE21 GLN 407 far 0 97 0 - 9.1-24.2 Violated in 6 structures by 0.21 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.50 A increased from 4.83 A): 2 out of 4 assignments used, quality = 0.89: HA ARG 103 + HE21 GLN 107 OK 72 100 78 93 4.1-6.5 5.3/489=59, 3.0/1238=46, 4.5/1240=37, ~1243=35...(6) HA LEU 118 + HE21 GLN 107 OK 60 99 65 94 2.0-6.8 3.0/1239=80, 3.9/3920=40, 887/3915=34, 3570/489=15 HA LEU 118 - HE21 GLN 407 far 0 99 0 - 8.8-13.6 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 9.1-11.8 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 6 assignments used, quality = 0.94: HA GLN 107 + HE21 GLN 107 OK 94 99 95 100 3.4-5.5 5.3=87, 504/1.7=81, ~1232=55, 4.4/506=51...(10) HA LEU 122 - HE21 GLN 107 lone 4 76 45 11 3.7-7.4 4.0/1240=10 HA ARG 108 - HE21 GLN 107 far 2 87 3 - 4.4-8.6 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 7.2-9.3 HA ARG 108 - HE21 GLN 407 far 0 87 0 - 9.8-17.7 HB2 SER 111 - HE21 GLN 107 far 0 73 0 - 9.9-14.9 Violated in 2 structures by 0.03 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 3.8-4.6 3.6/528=74, 3.5/1235=69, 4.6/490=63, 1216/6.2=49...(10) 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 5 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 107 far 0 96 0 - 7.8-11.6 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.2-12.3 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 8.7-12.1 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 8.8-14.0 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 = 0.85: H GLN 105 + HE22 GLN 107 OK 85 92 95 98 4.6-5.8 3.6/488=80, 5.2/503=53, 4.4/1243=31, 3.5/3579=25...(7) Violated in 13 structures by 0.15 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 = 0.95: HA ALA 102 + H GLN 105 OK 95 98 98 100 3.1-4.1 1594=82, 1587/1216=62, 1586/1219=52, 3.6/495=45...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 6.4-7.7 HA GLU 99 - H GLN 105 far 0 97 0 - 7.9-9.0 Violated in 1 structures by 0.00 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 10 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 121 - H GLN 405 far 0 100 0 - 4.5-8.2 QA GLY 106 - H GLN 105 far 0 65 0 - 4.5-4.7 QA GLY 127 - H GLN 405 far 0 97 0 - 6.6-20.0 QA GLY 127 - H GLN 105 far 0 97 0 - 6.8-19.0 QA GLY 121 - H GLN 105 far 0 100 0 - 8.9-10.6 HA PRO 112 - H GLN 105 far 0 100 0 - 8.9-10.5 HA PHE 92 - H GLN 105 far 0 93 0 - 9.4-12.1 HA GLN 91 - H GLN 405 far 0 98 0 - 9.9-13.8 HA GLN 91 - H GLN 105 far 0 98 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 1 out of 9 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 405 far 0 95 0 - 6.7-10.9 HA3 GLY 94 - H GLN 105 far 0 95 0 - 7.0-9.9 HD3 PRO 58 - H GLN 405 far 0 93 0 - 8.1-11.7 HA GLU 113 - H GLN 405 far 0 100 0 - 8.4-11.9 HD3 PRO 58 - H GLN 105 far 0 93 0 - 8.7-11.5 HA2 GLY 110 - H GLN 105 far 0 87 0 - 8.7-11.9 HD2 PRO 126 - H GLN 405 far 0 81 0 - 9.1-20.4 HD2 PRO 97 - H GLN 105 far 0 89 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 5.12 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.85: HA GLN 101 + H GLN 105 OK 85 85 100 100 3.5-5.0 738/637=84, 3597/1219=77, 3598/3577=58, 3331/1220=58...(7) HD3 PRO 109 - H GLN 105 poor 9 85 25 40 4.2-6.5 8.0/509=24, 3275/3301=12, 3597/1219=10 Violated in 4 structures by 0.01 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 12 assignments used, quality = 0.80: HA GLN 105 + HE21 GLN 105 OK 80 83 98 100 1.6-5.1 460/2.3=82, 5.4=75, ~3605=53, ~1215=52...(7) QA GLY 121 - HE21 GLN 405 lone 0 89 25 1 3.5-7.0 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 5.8-9.6 QA GLY 127 - HE21 GLN 405 far 0 68 0 - 6.0-19.8 HA ILE 100 - HE21 GLN 405 far 0 89 0 - 6.2-12.2 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.6-11.0 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 7.8-10.6 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 7.9-10.1 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 7.9-11.9 HA GLN 91 - HE21 GLN 405 far 0 73 0 - 8.8-12.7 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 9.3-14.5 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 9.4-23.2 Violated in 2 structures by 0.01 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 2 99 3 - 5.3-12.7 Violated in 20 structures by 5.68 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 11 assignments used, quality = 0.92: HA GLN 105 + HE22 GLN 105 OK 92 95 98 100 2.3-4.7 5.4=100 QA GLY 121 - HE22 GLN 405 poor 19 97 20 - 3.4-7.8 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 6.0-10.1 HA ILE 100 - HE22 GLN 405 far 0 73 0 - 6.6-11.6 QA GLY 127 - HE22 GLN 405 far 0 85 0 - 7.1-20.6 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.3-11.4 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 7.3-11.8 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 7.5-11.8 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 8.0-10.2 HB3 SER 111 - HE22 GLN 405 far 0 99 0 - 8.1-13.8 HA GLN 91 - HE22 GLN 405 far 0 89 0 - 9.4-14.3 Violated in 5 structures by 0.04 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.47: HA LEU 93 + HE22 GLN 105 OK 47 97 53 92 3.9-6.6 3.9/1230=72, 881/1231=68, 5.3/3306=4 HA2 GLY 94 - HE22 GLN 105 poor 18 92 20 - 5.2-8.6 HA2 GLY 94 - HE22 GLN 405 far 0 92 0 - 6.0-12.8 HA LEU 45 - HE22 GLN 105 far 0 81 0 - 9.4-13.5 HA LEU 93 - HE22 GLN 405 far 0 97 0 - 9.7-15.0 Violated in 10 structures by 0.19 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.81: HA ALA 102 + H GLY 106 OK 81 98 83 100 4.0-5.8 1587/4.0=79, 513/4.6=71, 1588/4.7=62, 1586/5.6=55...(7) HA PRO 98 - H GLY 106 far 0 83 0 - 8.1-9.6 HA GLU 99 - H GLY 106 far 0 97 0 - 8.6-10.2 Violated in 12 structures by 0.18 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.3-3.5 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 - 5.2-18.7 QA GLY 121 - H GLY 406 far 0 100 0 - 5.3-9.3 QA GLY 127 - H GLY 406 far 0 100 0 - 5.4-21.9 QA GLY 121 - H GLY 106 far 0 100 0 - 7.6-11.0 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 7 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 96 3.4-3.9 528/490=76, 6.8=49, 3588/6.9=29, 8.2/522=25...(7) QA GLY 128 - H GLY 106 far 4 78 5 - 4.4-18.2 QA GLY 128 - H GLY 406 far 2 78 3 - 4.2-23.2 HD2 PRO 126 - H GLY 406 far 0 99 0 - 7.7-21.9 HA3 GLY 94 - H GLY 406 far 0 63 0 - 9.1-12.5 HA2 GLY 110 - H GLY 106 far 0 100 0 - 9.7-11.8 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.7-12.5 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 3 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.7-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.0-4.8 HA ARG 123 - H GLN 107 far 0 93 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 6.4-8.2 Violated in 20 structures by 3.52 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 7 assignments used, quality = 0.92: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 56 100 63 90 3.1-3.5 3.6/490=39, 500/491=29, 3.0/509=29, 4.7/1235=25...(10) QA GLY 127 - H GLN 107 far 0 100 0 - 4.4-17.9 QA GLY 121 - H GLN 407 far 0 100 0 - 6.3-11.0 QA GLY 127 - H GLN 407 far 0 100 0 - 6.3-23.4 QA GLY 121 - H GLN 107 far 0 100 0 - 7.5-9.8 HA PRO 112 - H GLN 107 far 0 99 0 - 9.8-11.5 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 8 assignments used, quality = 0.68: HA VAL 104 + H GLN 107 OK 68 85 83 97 2.9-3.7 2.3/1235=64, 3.6/509=41, 524/490=35, 3588/1232=28...(11) QA GLY 128 - H GLN 107 far 0 78 0 - 5.5-18.9 QA GLY 128 - H GLN 407 far 0 78 0 - 5.7-24.9 HA2 GLY 110 - H GLN 107 far 0 100 0 - 8.9-9.9 HA3 GLY 94 - H GLN 407 far 0 63 0 - 8.9-12.6 HD2 PRO 126 - H GLN 407 far 0 99 0 - 9.7-23.5 HD2 PRO 126 - H GLN 107 far 0 99 0 - 9.8-17.8 HA GLU 113 - H GLN 407 far 0 87 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 5.11 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.95: HD3 PRO 109 + H GLN 107 OK 95 97 100 98 3.7-5.0 4.8/491=67, 3616/3.3=61, 3708=45, 1.8/3707=37...(8) Violated in 0 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 103 + H GLN 107 far 4 87 5 - 4.5-7.4 QD ARG 124 + H GLN 107 far 0 100 0 - 7.8-15.5 QD ARG 124 + H GLN 407 far 0 100 0 - 8.3-17.2 Violated in 19 structures by 1.09 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 3 assignments used, quality = 0.91: H VAL 119 + H LEU 118 OK 91 100 100 91 2.0-2.8 1313/3921=30, 3969/8239=27, 4.6=24, 1311/4.0=21...(14) H VAL 119 - H ARG 123 far 0 46 0 - 6.4-7.4 H VAL 119 - H LEU 418 far 0 100 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.4-2.8 599=100, 807/1312=42, 806/3979=38, 4.3/3967=32...(12) H ASP 120 - H VAL 419 far 0 100 0 - 8.5-11.9 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 8 assignments used, quality = 0.89: H ALA 116 + H ALA 117 OK 89 100 90 99 2.3-2.8 631=85, 2.9/1294=51, 1693/1695=42, 982/1295=35...(12) H GLN 59 - H ALA 117 far 0 85 0 - 4.3-6.7 H ALA 116 - H ALA 417 far 0 100 0 - 5.6-8.1 H GLN 101 - H ALA 417 far 0 96 0 - 6.6-11.4 H GLN 59 - H ALA 417 far 0 85 0 - 7.3-9.2 H GLN 101 - H ALA 117 far 0 96 0 - 8.8-10.9 H GLY 127 - H ALA 117 far 0 85 0 - 9.8-21.3 H LEU 89 - H ALA 417 far 0 100 0 - 9.9-14.0 Violated in 10 structures by 0.18 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.94: H GLU 114 + H ALA 115 OK 94 100 100 94 1.9-2.9 1277/1282=43, 3.6/567=26, 4.7=25, 3869/3870=19...(17) H LEU 118 - H ALA 115 far 0 100 0 - 4.2-5.2 H GLU 114 - H ALA 415 far 0 100 0 - 6.1-9.9 H LEU 118 - H ALA 415 far 0 100 0 - 7.5-10.8 Violated in 1 structures by 0.01 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 1.9-3.1 536=86, 1268/4.2=35, 3827/4.2=30, 543/534=26...(20) H GLY 110 - H GLU 114 far 0 100 0 - 4.6-6.7 H GLY 110 - H GLU 414 far 0 100 0 - 4.8-10.1 H GLU 113 - H GLU 414 far 0 99 0 - 7.3-10.5 Violated in 1 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 1.9-3.1 535=99, 4.2/1268=40, 4.2/3827=34, 534/543=30...(21) H LEU 118 - H GLU 113 far 0 100 0 - 7.3-8.2 H GLU 114 - H GLU 413 far 0 100 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.98: H GLY 110 + H SER 111 OK 98 100 100 98 1.9-2.9 538=81, 4.0/1261=32, 3.6/553=31, 559/3.0=24...(15) H GLU 113 - H SER 111 far 0 99 0 - 4.2-6.2 H GLU 113 - H SER 411 far 0 99 0 - 5.9-10.3 H GLY 110 - H SER 411 far 0 100 0 - 7.3-14.0 Violated in 0 structures by 0.00 A. Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 1.9-2.9 537=99, 1261/4.0=37, 553/3.6=35, 3.0/559=29...(16) H GLN 107 - H GLY 110 far 0 92 0 - 6.4-7.5 H SER 111 - H GLY 410 far 0 99 0 - 7.3-14.0 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.25: H GLU 114 + H GLY 110 OK 25 100 25 98 4.6-6.7 563/537=71, 534/540=62, 3869/1252=45, 572/559=38...(8) H GLU 114 - H GLY 410 far 5 100 5 - 4.8-10.1 H LEU 118 - H GLY 410 far 0 98 0 - 6.1-10.7 H LEU 118 - H GLY 110 far 0 98 0 - 6.9-8.6 Violated in 20 structures by 1.85 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 1 out of 3 assignments used, quality = 0.45: H ALA 115 + H GLY 110 OK 45 95 48 100 2.7-5.7 1283/4.0=72, 573/3.6=69, 542/537=66, 534/539=65...(14) H ALA 115 - H GLY 410 far 0 95 0 - 6.6-11.2 H GLN 91 - H GLY 110 far 0 90 0 - 8.1-11.4 Violated in 20 structures by 1.47 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.75 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.97: H GLU 114 + H SER 111 OK 97 100 98 100 3.5-4.4 563=100, 3.4/3857=79, 3869/1259=63, 534/542=62...(14) H GLU 114 - H SER 411 far 0 100 0 - 6.0-10.5 H LEU 118 - H SER 411 far 0 100 0 - 6.7-12.2 H LEU 118 - H SER 111 far 0 100 0 - 7.1-8.5 Violated in 3 structures by 0.02 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.96 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.97: H ALA 115 + H SER 111 OK 97 100 98 100 2.0-4.4 566=99, 1282/3857=85, 534/563=72, 1284/1263=67...(15) H GLN 91 - H SER 111 far 0 73 0 - 6.8-10.8 H ALA 115 - H SER 411 far 0 100 0 - 7.2-11.8 H GLN 91 - H SER 411 far 0 73 0 - 8.5-10.6 H VAL 104 - H SER 111 far 0 73 0 - 9.0-11.6 Violated in 4 structures by 0.04 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 5.02 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.97: H ALA 115 + H GLU 113 OK 97 100 98 100 3.8-4.8 534/535=93, 567/2.9=83, 564=67, 3804/3.5=67...(17) H GLN 91 - H GLU 413 poor 15 73 20 - 4.1-7.4 H ALA 115 - H GLU 413 far 0 100 0 - 6.1-9.4 H GLN 91 - H GLU 113 far 0 73 0 - 6.8-10.9 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 5.50 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.75: H ALA 116 + H GLU 113 OK 75 100 75 100 4.5-6.3 634=100, 975/2.9=94, 565/543=73, 2.9/1271=71...(14) H LEU 89 - H GLU 413 far 7 100 8 - 4.6-8.4 H LEU 89 - H GLU 113 far 0 100 0 - 6.0-8.3 H GLN 59 - H GLU 113 far 0 85 0 - 6.3-10.1 H ALA 116 - H GLU 413 far 0 100 0 - 6.6-9.6 H GLN 59 - H GLU 413 far 0 85 0 - 8.9-12.1 Violated in 12 structures by 0.27 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 5.12 A increased from 4.55 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 3.8-5.3 3.0/550=86, 3732/549=80, 572/535=64, 3.8/3816=56...(10) HA SER 111 - H GLU 413 far 5 100 5 - 5.0-9.4 Violated in 2 structures by 0.02 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 13 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.6-2.9 2.9=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-4.1 HA3 GLY 94 - H GLU 413 far 0 95 0 - 4.0-10.4 HD3 PRO 112 - H GLU 413 far 0 100 0 - 4.9-8.8 HA LEU 62 - H GLU 113 far 0 83 0 - 5.7-7.6 HA GLU 113 - H GLU 413 far 0 100 0 - 5.8-9.1 HA2 GLY 110 - H GLU 413 far 0 87 0 - 5.9-11.7 HA2 GLY 110 - H GLU 113 far 0 87 0 - 6.8-8.9 HA LEU 62 - H GLU 413 far 0 83 0 - 7.5-10.4 HA ARG 66 - H GLU 113 far 0 100 0 - 9.1-12.0 HD3 PRO 58 - H GLU 113 far 0 93 0 - 9.8-13.4 HA3 GLY 94 - H GLU 113 far 0 95 0 - 10.0-14.8 HD2 PRO 126 - H GLU 113 far 0 81 0 - 10.0-25.6 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 12 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.2-3.6 3.5=100 HB3 SER 111 + H GLU 113 OK 33 92 38 97 3.4-5.3 1.8/550=72, 3733/549=43, 3.0/545=37, 4.9/3816=25...(10) HA GLN 91 - H GLU 413 far 5 98 5 - 2.4-7.7 HA PRO 112 - H GLU 413 far 0 100 0 - 4.4-7.9 HA PHE 92 - H GLU 413 far 0 93 0 - 5.0-8.9 HA GLN 59 - H GLU 113 far 0 76 0 - 5.8-7.7 HA PHE 92 - H GLU 113 far 0 93 0 - 6.2-10.0 HB3 SER 111 - H GLU 413 far 0 92 0 - 7.7-11.9 HA GLN 59 - H GLU 413 far 0 76 0 - 8.0-10.9 HA GLN 91 - H GLU 113 far 0 98 0 - 8.8-12.7 QA GLY 127 - H GLU 113 far 0 97 0 - 8.9-23.8 HA GLN 105 - H GLU 413 far 0 100 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 98 2.6-3.2 2.3/3814=44, 2.3/3812=43, 3815=42, 3763/550=40...(14) HA ALA 63 - H GLU 113 far 0 71 0 - 6.3-8.4 HD2 PRO 112 - H GLU 413 far 0 99 0 - 6.6-10.4 HA ALA 63 - H GLU 413 far 0 71 0 - 9.3-13.6 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 4 assignments used, quality = 0.92: HB2 SER 111 + H GLU 113 OK 92 100 95 97 2.1-4.2 3736=69, 3763/549=46, 3.0/545=39, 3728/5.6=29...(9) HB2 SER 111 - H GLU 413 far 0 100 0 - 7.4-11.3 HA ARG 108 - H GLU 413 far 0 100 0 - 8.8-13.4 HA ALA 61 - H GLU 113 far 0 100 0 - 9.8-11.4 Violated in 2 structures by 0.05 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 111 - H SER 411 far 0 100 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.35 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.94: HA PRO 109 + H SER 111 OK 94 97 98 100 3.6-4.1 2.3/1261=81, 3.6/537=72, 2.3/3702=58, 3856/3857=56...(14) HA PRO 109 - H SER 411 far 0 97 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.93 A increased from 3.70 A): 1 out of 5 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 3.2-4.0 3.8=100 HA ARG 108 - H SER 111 far 0 100 0 - 5.8-6.6 HB2 SER 111 - H SER 411 far 0 100 0 - 6.2-13.3 HA GLN 107 - H SER 111 far 0 90 0 - 9.0-9.8 HA ARG 108 - H SER 411 far 0 100 0 - 9.2-15.6 Violated in 2 structures by 0.01 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 3 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 4.9-6.1 HA GLU 114 + H SER 411 far 0 100 0 - 5.0-9.8 HA GLU 85 + H SER 111 far 0 98 0 - 8.3-12.9 Violated in 20 structures by 1.44 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.2-3.2 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.1 HA GLN 105 - H SER 111 far 0 83 0 - 6.4-9.0 HB3 SER 111 - H SER 411 far 0 100 0 - 7.0-12.4 HA GLN 91 - H SER 411 far 0 73 0 - 7.1-10.4 HA PHE 92 - H SER 111 far 0 100 0 - 8.2-11.8 HA GLN 91 - H SER 111 far 0 73 0 - 8.5-12.7 HA PRO 112 - H SER 411 far 0 93 0 - 9.1-13.2 HA PHE 92 - H SER 411 far 0 100 0 - 9.5-13.0 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 9 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 2.9-3.4 3.5=100 HA GLU 113 - H SER 411 far 0 87 0 - 4.6-8.6 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.7-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 6.7-7.8 HA3 GLY 94 - H SER 411 far 0 63 0 - 6.7-12.3 HA2 GLY 110 - H SER 411 far 0 100 0 - 7.2-14.9 HA VAL 104 - H SER 111 far 0 85 0 - 7.8-9.9 HA3 GLY 94 - H SER 111 far 0 63 0 - 9.0-14.3 HD3 PRO 112 - H SER 411 far 0 97 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.6-5.1 3.0/537=96, 6.4=53, ~3722=44, 572/539=39...(8) HA SER 111 - H GLY 410 far 0 90 0 - 7.8-14.2 Violated in 2 structures by 0.01 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.4-3.6 3.6=100 HA PRO 109 - H GLY 410 far 0 97 0 - 8.6-14.0 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 5 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 2.9=100 HA ARG 108 - H GLY 110 poor 16 85 43 45 3.2-4.1 5.7/1256=17, 6.6=14, 5.7/1254=13, 3635/8.8=6 HB2 SER 111 - H GLY 410 far 0 95 0 - 5.0-12.6 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.0-6.4 HA3 GLY 110 - H GLY 410 far 0 90 0 - 8.5-15.4 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 11 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.8-2.9 2.9=100 HA GLU 113 - H GLY 410 far 0 87 0 - 4.8-9.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.4-7.3 HA VAL 104 - H GLY 110 far 0 85 0 - 6.7-9.0 HA GLU 113 - H GLY 110 far 0 87 0 - 7.9-10.0 HA3 GLY 94 - H GLY 410 far 0 63 0 - 8.6-13.2 HD3 PRO 112 - H GLY 410 far 0 97 0 - 8.9-14.4 HA2 GLY 110 - H GLY 410 far 0 100 0 - 9.1-15.5 HA3 GLY 94 - H GLY 110 far 0 63 0 - 9.3-13.5 QA GLY 128 - H GLY 410 far 0 78 0 - 9.8-28.8 QA GLY 128 - H GLY 110 far 0 78 0 - 9.9-24.5 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.66 A increased from 3.92 A): 1 out of 3 assignments used, quality = 0.97: H SER 111 + H GLU 114 OK 97 100 98 100 3.5-4.4 541=94, 3857/3.4=77, 542/534=60, 1259/3869=60...(14) H SER 111 - H GLU 414 far 0 100 0 - 6.0-10.5 H GLN 107 - H GLU 114 far 0 99 0 - 9.6-11.1 Violated in 7 structures by 0.04 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.93 A increased from 4.15 A): 2 out of 4 assignments used, quality = 0.97: H GLU 113 + H ALA 115 OK 95 100 95 100 3.8-4.8 543=94, 536/534=91, 2.9/567=82, 3.5/3804=68...(17) H GLY 110 + H ALA 115 OK 46 97 48 100 2.7-5.7 540=80, 4.0/1283=72, 3.6/573=68, 539/534=61...(14) H GLU 113 - H ALA 415 far 0 100 0 - 6.1-9.4 H GLY 110 - H ALA 415 far 0 97 0 - 6.6-11.2 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.39 A increased from 3.19 A): 1 out of 7 assignments used, quality = 1.00: H ALA 116 + H ALA 115 OK 100 100 100 100 2.2-3.4 630=100, 982/2.9=56, 2.9/1285=33, 966/3.0=27...(14) H ALA 116 - H ALA 415 far 0 100 0 - 6.8-9.7 H GLN 59 - H ALA 115 far 0 85 0 - 7.0-9.9 H GLN 59 - H ALA 415 far 0 85 0 - 7.7-11.0 H LEU 89 - H ALA 115 far 0 100 0 - 8.5-10.5 H LEU 89 - H ALA 415 far 0 100 0 - 8.5-12.1 H GLN 101 - H ALA 115 far 0 96 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 4.98 A increased from 3.98 A): 1 out of 4 assignments used, quality = 0.97: H SER 111 + H ALA 115 OK 97 100 98 100 2.0-4.4 542=100, 3857/1282=86, 563/534=73, 1263/1284=68...(15) H GLN 107 - H ALA 115 far 0 99 0 - 7.0-9.2 H SER 111 - H ALA 415 far 0 100 0 - 7.2-11.8 H GLN 107 - H ALA 415 far 0 99 0 - 9.8-14.2 Violated in 3 structures by 0.03 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 1 out of 12 assignments used, quality = 0.32: HA GLU 113 + H ALA 115 OK 32 100 33 99 3.7-4.8 3.6/534=70, 2.9/543=44, 1623/1285=40, 5.5/1282=36...(16) HA3 GLY 94 - H ALA 415 far 7 95 8 - 2.0-8.3 HA GLU 113 - H ALA 415 far 2 100 3 - 4.0-7.1 HA2 GLY 110 - H ALA 115 far 0 87 0 - 5.1-7.1 HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.5-6.6 HA2 GLY 110 - H ALA 415 far 0 87 0 - 6.4-12.7 HA VAL 104 - H ALA 115 far 0 100 0 - 6.7-8.1 HA LEU 62 - H ALA 115 far 0 83 0 - 7.2-10.5 HD3 PRO 112 - H ALA 415 far 0 100 0 - 8.0-11.3 HA3 GLY 94 - H ALA 115 far 0 95 0 - 8.0-12.9 HD3 PRO 58 - H ALA 415 far 0 93 0 - 9.0-12.8 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.2-12.1 Violated in 16 structures by 0.25 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 114 - H ALA 415 far 0 100 0 - 5.4-9.5 HD2 PRO 58 - H ALA 115 far 0 100 0 - 8.6-11.4 HA LEU 96 - H ALA 415 far 0 76 0 - 8.9-12.8 HA LEU 96 - H ALA 115 far 0 76 0 - 9.0-12.7 HD2 PRO 58 - H ALA 415 far 0 100 0 - 9.4-13.5 HA ALA 63 - H ALA 115 far 0 96 0 - 9.7-12.8 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 15 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 - 4.7-5.7 HA GLN 105 - H ALA 115 far 0 73 0 - 5.5-9.6 HA GLN 91 - H ALA 415 far 0 83 0 - 5.6-9.1 HA ALA 115 - H ALA 415 far 0 95 0 - 6.1-9.6 HA LEU 89 - H ALA 115 far 0 93 0 - 6.5-8.2 HA GLN 59 - H ALA 115 far 0 99 0 - 6.5-8.6 HA ALA 116 - H ALA 415 far 0 71 0 - 6.8-10.7 HA GLN 105 - H ALA 415 far 0 73 0 - 6.9-11.1 HA LEU 89 - H ALA 415 far 0 93 0 - 7.2-11.0 HA GLN 59 - H ALA 415 far 0 99 0 - 7.9-10.6 QA GLY 106 - H ALA 115 far 0 100 0 - 8.9-10.9 QA GLY 121 - H ALA 115 far 0 65 0 - 8.9-10.2 QA GLY 127 - H ALA 115 far 0 87 0 - 9.5-20.4 HA GLN 91 - H ALA 115 far 0 83 0 - 9.8-12.3 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 6 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.7-2.9 3.0=100 HA GLU 114 - H GLU 414 far 0 97 0 - 7.9-11.3 HA ALA 63 - H GLU 114 far 0 100 0 - 8.1-10.2 HA GLU 85 - H GLU 414 far 0 73 0 - 8.5-15.0 HA GLU 85 - H GLU 114 far 0 73 0 - 9.1-13.3 HD2 PRO 58 - H GLU 114 far 0 99 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.1-3.5 3.6=100 HA3 GLY 94 - H GLU 414 far 2 99 3 - 3.7-10.4 HD3 PRO 112 - H GLU 114 far 0 96 0 - 4.9-5.5 HA2 GLY 110 - H GLU 414 far 0 71 0 - 5.2-11.2 HA GLU 113 - H GLU 414 far 0 100 0 - 5.6-8.5 HD3 PRO 112 - H GLU 414 far 0 96 0 - 5.7-9.5 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.1-7.3 HA LEU 62 - H GLU 114 far 0 95 0 - 7.4-9.1 HA VAL 104 - H GLU 114 far 0 100 0 - 8.3-10.4 HA3 GLY 94 - H GLU 114 far 0 99 0 - 9.2-14.4 HD2 PRO 126 - H GLU 114 far 0 63 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 2 assignments used, quality = 0.97: HA SER 111 + H GLU 114 OK 97 100 98 100 4.5-5.1 3.0/563=76, 545/535=64, 4.8/3803=47, ~3857=45...(13) HA SER 111 - H GLU 414 far 5 100 5 - 5.0-9.2 Violated in 3 structures by 0.03 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.32: HA PRO 109 + H ALA 115 OK 32 100 33 100 2.2-5.8 2.3/1283=84, 2.3/3704=69, 3856/1282=63, 3.6/540=44...(14) HA PRO 109 - H ALA 415 far 0 100 0 - 8.8-14.1 Violated in 20 structures by 1.28 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 3.15 A increased from 2.52 A): 1 out of 4 assignments used, quality = 0.92: H LEU 118 + H ALA 117 OK 92 100 100 93 1.7-3.2 1694/1695=59, 4.6=33, 3916/1297=27, 3912/1293=15...(12) H GLU 114 - H ALA 117 far 0 98 0 - 3.7-4.7 H GLU 114 - H ALA 417 far 0 98 0 - 8.1-11.2 H LEU 118 - H ALA 417 far 0 100 0 - 8.1-11.3 Violated in 1 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.31 A increased from 4.25 A): 1 out of 15 assignments used, quality = 0.71: HA GLU 113 + H ALA 117 OK 71 71 100 100 3.4-4.7 1623/1294=94, 975/533=90, 5.4/577=53, 1696/2.9=33...(9) HA2 GLY 110 - H ALA 417 far 2 100 3 - 5.5-11.9 HD3 PRO 58 - H ALA 117 far 2 99 3 - 5.5-9.3 HA VAL 104 - H ALA 117 far 0 68 0 - 6.5-8.9 HD2 PRO 126 - H ALA 117 far 0 100 0 - 6.7-20.2 HD3 PRO 58 - H ALA 417 far 0 99 0 - 6.8-11.1 HA VAL 104 - H ALA 417 far 0 68 0 - 6.8-10.2 HA GLU 113 - H ALA 417 far 0 71 0 - 6.9-9.2 HD2 PRO 97 - H ALA 417 far 0 100 0 - 7.1-12.8 HD3 PRO 112 - H ALA 117 far 0 89 0 - 7.5-9.4 HD2 PRO 97 - H ALA 117 far 0 100 0 - 8.0-12.8 HD3 PRO 112 - H ALA 417 far 0 89 0 - 8.3-12.1 QA GLY 128 - H ALA 117 far 0 92 0 - 8.5-22.3 HD3 PRO 98 - H ALA 417 far 0 96 0 - 8.7-14.3 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.5-11.0 Violated in 2 structures by 0.01 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.3-3.6 3.6=100 HA ALA 115 - H ALA 117 poor 20 73 28 98 3.2-5.3 2.1/1295=65, 3.6/533=58, 5.0/1294=36, 5.4/577=25...(13) HA ALA 115 - H ALA 417 far 0 73 0 - 4.4-7.4 HA ALA 116 - H ALA 417 far 0 96 0 - 5.5-7.9 HA LEU 89 - H ALA 417 far 0 76 0 - 8.0-12.1 HA LEU 89 - H ALA 117 far 0 76 0 - 8.6-10.8 HD2 PRO 98 - H ALA 417 far 0 92 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.62 A increased from 3.70 A): 1 out of 8 assignments used, quality = 0.65: HA GLU 114 + H ALA 117 OK 65 73 90 99 3.1-4.0 2062/2.9=83, 4.9/1295=48, 3882/1297=36, 5.4/575=35...(10) HD2 PRO 58 - H ALA 117 far 2 83 3 - 4.4-8.1 HA ALA 102 - H ALA 417 far 0 81 0 - 5.8-10.7 HD2 PRO 112 - H ALA 117 far 0 78 0 - 7.0-8.7 HD2 PRO 58 - H ALA 417 far 0 83 0 - 7.2-11.8 HA ALA 63 - H ALA 117 far 0 97 0 - 8.0-10.7 HA GLU 114 - H ALA 417 far 0 73 0 - 9.0-11.7 HD2 PRO 112 - H ALA 417 far 0 78 0 - 9.1-12.5 Violated in 7 structures by 0.14 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 6 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 117 far 0 81 0 - 7.2-10.3 HA ALA 117 - H ALA 417 far 0 96 0 - 7.5-10.1 HA2 GLY 57 - H ALA 417 far 0 81 0 - 8.5-12.7 HA GLU 60 - H ALA 117 far 0 99 0 - 8.6-10.2 HA THR 56 - H ALA 117 far 0 73 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.83: H ARG 44 + H ALA 42 OK 83 87 98 99 3.7-4.7 160/3.6=73, 121/4.6=61, 6.0/700=47, 716/5.8=47...(7) Violated in 1 structures by 0.02 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.8 2.9=100 HA2 GLY 39 - H ALA 42 far 7 97 8 - 3.2-5.0 HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.5 HA LEU 68 - H ALA 42 far 0 92 0 - 6.5-9.5 HA GLU 90 - H ALA 42 far 0 92 0 - 8.5-11.4 HA LEU 68 - H ALA 342 far 0 92 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 5.50 A increased from 4.92 A): 1 out of 2 assignments used, quality = 0.89: QE PHE 92 + H VAL 119 OK 89 99 90 100 4.3-6.0 3973/1312=95, 3977/3979=72, 165/1314=53, 167/3351=44...(9) QE PHE 92 - H VAL 419 far 0 99 0 - 7.4-11.2 Violated in 8 structures by 0.10 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 HA VAL 119 - H VAL 419 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.27 A increased from 3.60 A): 2 out of 10 assignments used, quality = 0.88: HA ALA 116 + H VAL 119 OK 76 87 100 87 3.1-3.9 3883/3969=41, 1759/3979=30, 624/599=26, 6.9/531=24...(9) HA ALA 115 + H VAL 119 OK 50 99 53 97 2.4-3.3 3942/1313=73, 3888/4.8=45, 3937/5.0=42, 586/531=38...(7) QA GLY 106 - H VAL 119 far 0 98 0 - 6.5-10.0 HA GLN 59 - H VAL 119 far 0 95 0 - 6.5-7.6 QA GLY 127 - H VAL 119 far 0 71 0 - 6.9-16.7 HA ALA 115 - H VAL 419 far 0 99 0 - 7.2-10.5 HA ALA 116 - H VAL 419 far 0 87 0 - 7.9-10.4 HA GLN 91 - H VAL 419 far 0 65 0 - 8.3-12.1 HA GLN 59 - H VAL 419 far 0 95 0 - 8.8-10.6 QA GLY 106 - H VAL 419 far 0 98 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.4-3.5 3.6=100 HA2 GLY 57 - H VAL 119 far 0 100 0 - 6.0-9.1 HA2 GLY 57 - H VAL 419 far 0 100 0 - 6.2-11.4 HA ARG 103 - H VAL 119 far 0 71 0 - 6.4-9.4 HA LEU 118 - H VAL 419 far 0 92 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 4.42 A increased from 3.72 A): 2 out of 15 assignments used, quality = 0.99: HA ALA 115 + H LEU 118 OK 97 99 98 100 2.4-4.1 3942/3921=70, 3937/3916=64, 3895=58, 3888/3912=58...(13) HA ALA 116 + H LEU 118 OK 58 87 68 99 3.8-5.0 3.6/574=75, 4.9/1694=53, 584/531=40, 3895=37...(12) QA GLY 127 - H LEU 118 far 0 71 0 - 5.6-18.7 HA ALA 115 - H LEU 418 far 0 99 0 - 5.7-8.9 QA GLY 127 - H ARG 123 far 0 27 0 - 6.6-11.4 HA GLN 59 - H LEU 118 far 0 95 0 - 6.9-7.7 QA GLY 106 - H LEU 118 far 0 98 0 - 7.0-9.5 QA GLY 106 - H ARG 123 far 0 43 0 - 7.4-12.2 HA ALA 116 - H LEU 418 far 0 87 0 - 7.7-10.0 QA GLY 106 - H LEU 418 far 0 98 0 - 7.8-11.2 QA GLY 106 - H ARG 423 far 0 43 0 - 8.3-12.8 HA ALA 115 - H ARG 123 far 0 45 0 - 8.5-10.4 HA ALA 116 - H ARG 123 far 0 35 0 - 8.6-9.8 HA GLN 91 - H LEU 418 far 0 65 0 - 8.7-12.4 HA GLN 59 - H LEU 418 far 0 95 0 - 9.5-11.8 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 2.2-3.6 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 5 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 100 100 2.2-2.5 2.5=100 QA GLY 121 - H GLY 127 far 5 100 5 - 4.9-13.1 QA GLY 106 - H GLY 427 far 0 65 0 - 6.1-22.1 QA GLY 106 - H GLY 127 far 0 65 0 - 6.3-17.4 HA GLN 105 - H GLY 427 far 0 100 0 - 9.0-22.6 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 = 0.96: H ARG 124 + H GLU 125 OK 96 99 100 96 1.8-3.9 590=68, 1337/1334=47, 1338/4.3=42, 1339/4.3=38...(8) Violated in 1 structures by 0.00 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-3.9 589=99, 1334/1337=60, 4.3/1338=54, 4.3/1339=50...(8) Violated in 0 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.86 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.88: H ARG 123 + H ARG 124 OK 88 96 93 100 2.1-4.1 609=95, 3.0/608=39, 1300/4.0=36, 3565/5.3=31...(15) H LEU 118 - H ARG 124 far 0 89 0 - 9.0-12.1 Violated in 5 structures by 0.08 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.2-2.8 617=82, 597/594=29, 1318/1324=26, 3.6/614=26...(14) H VAL 104 - H LEU 122 far 0 100 0 - 5.3-6.9 H VAL 104 - H LEU 422 far 0 100 0 - 8.9-12.2 H ALA 115 - H LEU 122 far 0 73 0 - 9.3-10.6 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 = 0.93: H ARG 123 + H LEU 122 OK 93 96 100 98 2.1-2.8 603=75, 3985/2.9=34, 4.6/1326=27, 1881/1327=24...(15) H LEU 118 - H LEU 122 far 0 89 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.6 597/592=82, 3.0/614=62, 3614/2.5=61, 3.6/616=59...(10) Violated in 1 structures by 0.01 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.3-2.7 597=100, 1494/1493=42, 804/4.3=40, 594/592=36...(14) 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 5 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.3-2.7 596=79, 1493/1494=35, 4.3/804=34, 592/594=30...(11) H VAL 104 - H ASP 120 far 0 100 0 - 5.6-8.0 H VAL 104 - H ASP 420 far 0 100 0 - 6.6-9.3 H ALA 115 - H ASP 120 far 0 73 0 - 7.4-8.1 H ALA 115 - H ASP 420 far 0 73 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.4-2.8 532=91, 3969/807=39, 3979/806=35, 3967/4.3=30...(11) H VAL 119 - H ASP 420 far 0 100 0 - 8.5-11.9 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 10 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 2.7-3.5 3.6=100 HD2 PRO 97 - H ALA 355 far 6 83 8 - 3.4-10.9 HA GLU 54 - H ALA 355 far 0 99 0 - 4.8-9.4 HD3 PRO 58 - H ALA 355 far 0 76 0 - 5.9-11.2 HD2 PRO 97 - H ALA 55 far 0 83 0 - 6.0-9.0 HD3 PRO 98 - H ALA 355 far 0 100 0 - 6.1-12.5 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.4-8.3 QA GLY 128 - H ALA 55 far 0 100 0 - 8.7-23.1 HD3 PRO 98 - H ALA 55 far 0 100 0 - 9.3-13.9 HD2 PRO 126 - H ALA 55 far 0 90 0 - 9.8-19.2 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 + H ALA 355 far 2 68 3 - 4.3-11.5 HA PRO 97 + H ALA 55 far 0 68 0 - 7.5-11.8 HA HIS 51 + H ALA 355 far 0 92 0 - 7.8-10.2 HA HIS 51 + H ALA 55 far 0 92 0 - 8.3-9.8 Violated in 20 structures by 4.20 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 10 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.1-2.8 593=96, 2.9/3985=48, 1326/4.6=33, 1327/4.6=28...(15) HE21 GLN 101 - H LEU 418 far 1 26 3 - 3.0-7.6 HE21 GLN 59 - H LEU 118 far 0 22 0 - 4.8-8.1 HE21 GLN 59 - H LEU 418 far 0 22 0 - 5.4-11.0 H LEU 122 - H LEU 118 far 0 46 0 - 5.6-6.9 HE21 GLN 101 - H LEU 118 far 0 26 0 - 7.0-8.7 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.1-8.8 HE21 GLN 101 - H ARG 423 far 0 68 0 - 7.4-9.3 HE21 GLN 101 - H ARG 123 far 0 68 0 - 8.0-12.5 HE21 GLN 59 - H ARG 423 far 0 60 0 - 9.7-12.9 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 2.3-4.8 4.8=100 HA VAL 104 - H GLU 125 far 0 100 0 - 8.9-12.3 HA GLU 54 - H GLU 125 far 0 57 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 90 93 100 96 2.2-3.6 3.6=81, 3.0/609=44, 1232/5.3=22, 1235/5.8=16...(9) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.79 A increased from 3.57 A): 1 out of 4 assignments used, quality = 0.92: H ARG 124 + H ARG 123 OK 92 99 93 100 2.1-4.1 591=90, 608/3.0=37, 4.0/1300=36, 5.3/3565=28...(15) H ARG 108 - H LEU 118 far 0 43 0 - 6.5-9.8 H ARG 108 - H LEU 418 far 0 43 0 - 6.7-11.4 H ARG 124 - H LEU 118 far 0 45 0 - 9.0-12.1 Violated in 5 structures by 0.09 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 2.9-4.0 4031/3.4=56, 614/593=49, 4027/612=48, 4035/4044=44...(10) HA GLU 125 - H ARG 123 far 0 85 0 - 5.7-8.7 HA ASP 120 - H LEU 118 far 0 45 0 - 6.5-7.4 HA GLU 125 - H LEU 118 far 0 34 0 - 8.8-16.7 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 11 assignments used, quality = 0.95: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 3.0=100 HA LEU 122 + H ARG 123 OK 35 100 38 95 3.1-3.5 3985=58, 2.9/593=44, 3.0/1884=25, 3.0/1881=24...(13) HA ARG 108 - H LEU 418 far 0 46 0 - 5.0-10.8 HA LEU 122 - H LEU 118 far 0 46 0 - 7.7-9.5 HA ARG 108 - H LEU 118 far 0 46 0 - 7.8-9.9 HA GLN 107 - H LEU 118 far 0 37 0 - 7.8-9.1 HA GLN 107 - H LEU 418 far 0 37 0 - 7.9-14.4 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.2-10.4 HA GLN 107 - H ARG 123 far 0 90 0 - 9.4-11.8 HA ARG 123 - H LEU 118 far 0 38 0 - 9.9-11.5 HA ARG 108 - H ARG 423 far 0 100 0 - 9.9-16.8 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 2.8-4.6 2.5/3565=79, 2.5/3563=76, 1235/3.0=71, 4041=71...(16) QD ARG 123 - H LEU 118 far 0 45 0 - 8.0-9.4 Violated in 1 structures by 0.01 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.7-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.5-5.4 HA GLN 107 - H LEU 122 far 0 98 0 - 7.3-9.8 HA ARG 108 - H LEU 422 far 0 100 0 - 8.1-14.9 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.68 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 3.4-4.4 3.6/592=80, 3.0/594=68, 610/593=67, 3.0/1323=51...(17) HA GLU 125 - H LEU 122 far 0 68 0 - 6.0-10.6 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.6-2.8 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 5.3-13.8 QA GLY 106 - H LEU 122 far 0 95 0 - 5.5-10.5 HA ALA 115 - H LEU 122 far 0 63 0 - 6.8-8.1 HA GLN 105 - H LEU 422 far 0 98 0 - 7.0-11.2 QA GLY 106 - H LEU 422 far 0 95 0 - 8.2-12.3 HA GLN 105 - H LEU 122 far 0 98 0 - 9.1-10.9 HA GLN 59 - H LEU 122 far 0 98 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 4.43 A increased from 3.73 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 3.2-4.3 3963=81, 4006/3995=63, 4002/1324=60, 621/592=59...(12) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.2-2.8 592=100, 594/597=34, 1324/1318=31, 614/3.6=30...(14) HE21 GLN 101 - H GLY 421 far 0 68 0 - 4.2-7.6 HE21 GLN 59 - H GLY 121 far 0 60 0 - 4.5-6.6 HE21 GLN 59 - H GLY 421 far 0 60 0 - 7.1-11.1 HE21 GLN 101 - H GLY 121 far 0 68 0 - 7.7-11.7 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.93: HA LEU 118 + H GLY 121 OK 93 99 100 94 2.8-3.6 1857=65, 4.5/1320=26, 5.3/621=26, 6.5/597=20...(10) HA2 GLY 57 - H GLY 121 far 0 99 0 - 5.5-8.8 HA ARG 103 - H GLY 121 far 0 87 0 - 6.6-10.4 HA ARG 103 - H GLY 421 far 0 87 0 - 7.4-10.6 HA2 GLY 57 - H GLY 421 far 0 99 0 - 7.8-12.7 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 9 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 HA GLN 105 - H GLY 421 far 0 89 0 - 4.2-8.9 QA GLY 127 - H GLY 121 far 0 97 0 - 5.7-15.4 QA GLY 106 - H GLY 421 far 0 100 0 - 5.9-9.9 HA ALA 115 - H GLY 121 far 0 83 0 - 6.0-7.6 QA GLY 106 - H GLY 121 far 0 100 0 - 7.0-11.7 HA ALA 115 - H GLY 421 far 0 83 0 - 7.4-11.7 HA GLN 59 - H GLY 121 far 0 100 0 - 8.0-8.9 HA GLN 105 - H GLY 121 far 0 89 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.80: HA VAL 119 + H GLY 121 OK 80 100 80 100 3.9-4.5 3.6/597=76, 616/592=63, 3.2/1321=46, 5.3/619=44...(14) HA VAL 119 - H GLY 421 far 0 100 0 - 9.3-12.0 Violated in 13 structures by 0.26 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 2 assignments used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.4-3.6 3.6=100 HA VAL 119 - H ASP 420 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 5.06 A increased from 4.05 A): 1 out of 5 assignments used, quality = 0.87: HA ALA 116 + H ASP 120 OK 87 100 90 97 3.8-5.4 1759/806=74, 3959/807=57, 5.4/625=51, 584/599=26...(7) HA ALA 115 - H ASP 120 far 9 89 10 - 5.2-6.1 HD2 PRO 98 - H ASP 420 far 0 78 0 - 6.3-11.2 HA ALA 115 - H ASP 420 far 0 89 0 - 6.7-10.8 HA ALA 116 - H ASP 420 far 0 100 0 - 8.5-10.8 Violated in 6 structures by 0.13 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.24 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.80: HA ALA 117 + H ASP 120 OK 80 87 98 94 3.2-3.8 3900/1496=56, 3899/4.0=49, 3905=33, 5.4/624=30...(7) HA THR 56 - H ASP 120 far 0 99 0 - 7.0-10.6 HA ALA 117 - H ASP 420 far 0 87 0 - 7.5-10.5 HA THR 56 - H ASP 420 far 0 99 0 - 7.9-14.6 HA3 GLY 110 - H ASP 420 far 0 81 0 - 8.2-15.4 HA ALA 55 - H ASP 120 far 0 83 0 - 8.5-11.8 Violated in 6 structures by 0.04 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.0-5.4 3.0/599=99, 1761/3979=74, 5.6/1312=67, 6.4=63...(6) HA GLU 125 - H VAL 119 far 0 68 0 - 8.5-15.2 HA ASP 120 - H VAL 419 far 0 100 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.50 A increased from 4.66 A): 2 out of 9 assignments used, quality = 0.79: HZ PHE 92 + H VAL 119 OK 62 71 88 100 4.4-5.7 2.2/582=78, 174/3969=65, 181/3979=60, 183/3351=38...(10) HE22 GLN 59 + H VAL 119 OK 44 100 50 88 3.2-5.5 868/6.8=40, 3976/3979=39, 3966/3967=28, 3972/1312=23...(7) HE22 GLN 107 - H VAL 119 poor 19 89 28 78 4.5-7.7 3914/5.0=53, 3919/1313=53 HE22 GLN 59 - H VAL 419 far 7 100 8 - 4.0-8.3 H LEU 96 - H VAL 419 far 4 87 5 - 5.0-9.6 QD PHE 92 - H VAL 119 far 0 100 0 - 5.9-7.7 QD PHE 92 - H VAL 419 far 0 100 0 - 7.4-10.6 H LEU 96 - H VAL 119 far 0 87 0 - 7.8-10.0 HZ PHE 92 - H VAL 419 far 0 71 0 - 8.2-11.9 Violated in 6 structures by 0.31 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 1 out of 6 assignments used, quality = 0.25: HE22 GLN 59 + H ASP 120 OK 25 65 50 76 2.4-4.7 3976/806=31, 868/625=27, 3966/4.3=27, 3972/807=17...(6) HZ PHE 92 - H ASP 120 far 12 100 13 - 5.0-6.3 HE22 GLN 59 - H ASP 420 far 3 65 5 - 4.3-8.1 HE22 GLN 107 - H ASP 120 far 0 95 0 - 6.4-9.5 HZ PHE 92 - H ASP 420 far 0 100 0 - 8.0-12.6 HE22 GLN 107 - H ASP 420 far 0 95 0 - 9.2-13.4 Violated in 20 structures by 4.86 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 9 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.2-3.4 565=96, 2.9/982=55, 1285/2.9=32, 3.0/966=27...(13) H ARG 70 - H LEU 68 far 0 65 0 - 4.5-6.2 H ALA 115 - H ALA 416 far 0 100 0 - 6.8-9.7 H GLY 121 - H ALA 116 far 0 90 0 - 7.0-8.9 H VAL 104 - H ALA 116 far 0 90 0 - 7.7-9.9 H ARG 70 - H LEU 368 far 0 65 0 - 7.8-9.9 H GLU 41 - H LEU 68 far 0 64 0 - 8.1-13.1 H GLU 41 - H LEU 368 far 0 64 0 - 9.1-12.2 H VAL 104 - H ALA 416 far 0 90 0 - 9.1-11.8 Violated in 2 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 10 assignments used, quality = 0.92: H ALA 117 + H ALA 116 OK 92 100 93 100 2.3-2.8 533=100, 1294/2.9=55, 1695/1693=47, 1295/982=39...(13) H GLY 94 - H ALA 416 far 7 97 8 - 2.5-5.7 H GLY 94 - H ALA 116 far 0 97 0 - 4.6-9.6 H ALA 117 - H ALA 416 far 0 100 0 - 5.6-8.1 H GLU 90 - H LEU 68 far 0 56 0 - 6.9-11.9 H ALA 61 - H ALA 116 far 0 73 0 - 7.2-9.1 H GLU 90 - H ALA 416 far 0 87 0 - 7.3-10.7 H ALA 61 - H ALA 416 far 0 73 0 - 9.5-11.7 H ALA 61 - H LEU 68 far 0 46 0 - 9.5-11.0 H GLU 90 - H ALA 116 far 0 87 0 - 9.5-11.2 Violated in 8 structures by 0.10 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 5.50 A increased from 4.95 A): 1 out of 4 assignments used, quality = 0.75: H GLU 113 + H ALA 116 OK 75 100 75 100 4.5-6.3 544=100, 2.9/975=94, 543/565=73, 1271/2.9=70...(14) H GLY 110 - H ALA 116 far 15 99 15 - 5.1-8.2 H GLY 110 - H ALA 416 far 0 99 0 - 6.2-11.0 H GLU 113 - H ALA 416 far 0 100 0 - 6.6-9.6 Violated in 12 structures by 0.27 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 47 - HE22 GLN 105 far 0 90 0 - 9.7-13.1 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 5 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 101 - HE21 GLN 105 far 0 93 0 - 4.0-8.1 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 6.9-11.5 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 8.6-12.7 HE21 GLN 91 - HE21 GLN 405 far 0 65 0 - 9.9-14.1 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 4 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.3-2.9 494=97, 1219/3.2=43, 3577/728=30, 495/486=26...(15) H GLY 39 - H GLU 41 far 0 85 0 - 4.1-5.9 H CYS 69 - H GLU 41 far 0 80 0 - 7.5-11.4 H CYS 69 - H GLU 341 far 0 80 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.4 3.0=100 HA GLU 76 - H GLY 39 far 0 60 0 - 7.0-17.3 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 4 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 4.9-7.4 HA ALA 43 - H GLY 39 far 0 78 0 - 6.3-10.0 HA LEU 68 - H GLY 39 far 0 100 0 - 9.9-12.9 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 = 0.67: QD PRO 38 + H GLY 39 OK 67 81 93 90 2.6-3.9 2.0/2529=53, 5.0=38, 4.4/642=27, 1476/643=26...(7) Violated in 6 structures by 0.08 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.60 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 3.8-4.5 1559=93, 1501/3.0=83, 1506/3.0=82, ~1556=59...(16) Violated in 5 structures by 0.02 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.86: HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.3-3.1 1.8/643=77, 4.4/640=68, 1498/4.8=44, 1550/641=44 HB3 TRP 72 - H GLY 39 far 0 97 0 - 7.4-10.2 HD3 ARG 78 - H GLY 39 far 0 100 0 - 7.4-14.9 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 99 2.7-4.5 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; 4.82 A increased from 4.29 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.9-4.7 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.8-6.7 HG3 GLU 76 - H GLY 39 far 0 98 0 - 7.0-13.4 Violated in 0 structures by 0.00 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 4.06 A increased from 3.82 A): 2 out of 3 assignments used, quality = 1.00: QG PRO 38 + H GLY 39 OK 99 99 100 100 1.9-4.3 2529=84, 2.0/640=83, 1526/646=37, ~1503=24...(8) HB3 PRO 38 + H GLY 39 OK 61 63 98 100 2.9-4.4 3.9=100 HB2 GLU 41 - H GLY 39 far 0 100 0 - 5.6-8.1 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 97 2.9-4.7 1504/3.0=64, 1517/3.9=58, 1510/3.0=56, 1526/2529=50...(6) Violated in 1 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.50: HD1 TRP 72 + H ARG 44 OK 50 100 50 100 1.8-6.6 54=87, 223/3.6=82, 226/3.8=64, 52/128=46...(9) HZ PHE 47 - H ARG 44 far 7 100 8 - 4.7-7.9 HD1 TRP 72 - H ARG 344 far 0 100 0 - 6.9-12.8 H LEU 86 - H ARG 44 far 0 95 0 - 8.6-11.8 Violated in 5 structures by 0.43 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.42: HD1 TRP 72 + HE ARG 44 OK 42 97 45 96 1.8-7.2 226/5.0=53, 52/650=39, ~1836=39, 1832/2.9=36...(8) HZ PHE 47 - HE ARG 344 far 17 99 18 - 4.3-8.6 HZ PHE 47 - HE ARG 44 far 17 99 18 - 4.5-8.6 HD1 TRP 72 - HE ARG 344 far 2 97 3 - 1.7-10.1 H LEU 86 - HE ARG 44 far 0 100 0 - 6.6-10.7 H LEU 86 - HE ARG 344 far 0 100 0 - 7.4-10.7 Violated in 20 structures by 2.76 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.37: HA GLU 41 + HE ARG 44 OK 37 100 50 74 2.0-5.4 52/648=44, 128/7.4=29, 130/7.8=27, 6.4/653=8 HA GLU 41 - HE ARG 344 far 2 100 3 - 5.1-12.1 Violated in 20 structures by 2.20 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 2 out of 8 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.3 2.9=100 HD3 ARG 70 + HE ARG 344 OK 32 85 45 84 2.3-5.8 1.8/2600=51, 2598=47, ~1819=35, ~2583=7 HD2 ARG 44 - HE ARG 344 far 2 100 3 - 2.5-7.4 HD3 ARG 70 - HE ARG 44 far 2 85 3 - 3.8-9.4 QD ARG 74 - HE ARG 344 far 0 96 0 - 5.4-9.5 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.4-11.5 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 7.7-11.8 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.9 2.9=100 HB2 CYS 69 - HE ARG 44 poor 16 71 48 49 1.7-5.1 1804/2.9=19, 1826/4.0=14, ~209=9, ~203=9...(6) HD3 ARG 44 - HE ARG 344 far 2 87 3 - 4.1-8.4 HB2 CYS 69 - HE ARG 344 far 2 71 3 - 4.4-7.1 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 9.2-12.0 HB3 PHE 50 - HE ARG 344 far 0 96 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 1 out of 10 assignments used, quality = 0.32: HG3 GLU 67 + HE ARG 344 OK 32 93 45 77 1.8-6.0 1820/2.9=75, 2452/6.4=7 HG3 GLU 67 - HE ARG 44 far 14 93 15 - 3.6-8.3 HG2 PRO 40 - HE ARG 44 poor 10 65 38 41 3.8-8.0 6.4/650=41 HG2 PRO 40 - HE ARG 344 far 0 65 0 - 6.8-13.8 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 7.5-13.0 HB2 MET 83 - HE ARG 44 far 0 83 0 - 8.4-12.0 HB2 MET 83 - HE ARG 344 far 0 83 0 - 8.7-14.1 HB2 PRO 38 - HE ARG 44 far 0 65 0 - 9.1-14.8 HG3 GLU 85 - HE ARG 44 far 0 85 0 - 9.4-13.3 HG3 GLU 85 - HE ARG 344 far 0 85 0 - 9.7-13.8 Violated in 7 structures by 0.08 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 70 + HE ARG 344 poor 19 71 28 - 2.9-6.6 HG3 ARG 70 + HE ARG 44 far 2 71 3 - 4.8-9.7 ?HB3 LEU 73 + HE ARG 344 far 1 55 3 - 5.0-8.0 QB ALA 63 + HE ARG 44 far 0 100 0 - 7.2-9.8 QB ALA 63 + HE ARG 344 far 0 100 0 - 9.4-12.0 Violated in 8 structures by 0.08 A. Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.96: HG3 ARG 44 + HE ARG 44 OK 96 96 100 100 3.0-3.9 4.0=100 HG3 ARG 44 - HE ARG 344 far 14 96 15 - 2.5-8.4 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 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HE ARG 344 far 1 46 3 - 5.0-8.0 Violated in 20 structures by 1.43 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 2.3-3.8 4.0=100 HG2 ARG 44 - HE ARG 344 far 6 83 8 - 4.0-9.6 QD2 LEU 65 - HE ARG 44 far 5 68 8 - 4.8-9.4 QD2 LEU 65 - HE ARG 344 far 3 68 5 - 5.2-8.6 ?HB3 LEU 73 - HE ARG 344 far 2 86 3 - 5.0-8.0 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 47 + H ARG 46 OK 100 100 100 100 4.6-5.3 3.0/397=97, 5.3/664=75, 6.2=69, 3.0/662=58...(15) HA PHE 47 - H ARG 346 far 0 100 0 - 7.5-14.2 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 3 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.7-2.8 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 7.9-11.6 HA PHE 92 - H ARG 46 far 0 98 0 - 10.0-12.8 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 3 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.3-3.5 3.6=100 HA LEU 45 - H ARG 346 far 0 100 0 - 8.2-15.6 HA2 GLY 94 - H ARG 46 far 0 97 0 - 9.3-12.7 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 6 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-3.3 2.2/664=90, 2.1/1961=63, 1170/2.9=60, 1962=55...(16) HB2 PHE 47 - H ARG 46 far 2 81 3 - 3.8-5.7 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.2-9.6 HB2 PHE 47 - H ARG 346 far 0 81 0 - 7.6-12.9 HD2 ARG 70 - H ARG 346 far 0 73 0 - 8.0-12.3 HD2 ARG 70 - H ARG 46 far 0 73 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 5.47 A increased from 4.61 A): 1 out of 6 assignments used, quality = 0.89: HB3 PHE 47 + H ARG 46 OK 89 89 100 100 4.4-5.4 675/397=90, 3.0/658=69, 6.1/664=61, 2508/668=52...(10) HB2 CYS 49 - H ARG 46 poor 19 60 40 79 4.7-6.7 ~2003=60, 2002/2.9=46 HD3 ARG 66 - H ARG 346 far 0 93 0 - 6.5-13.3 HB3 PHE 47 - H ARG 346 far 0 89 0 - 7.7-13.2 HB2 CYS 49 - H ARG 346 far 0 60 0 - 9.0-17.6 HD3 ARG 66 - H ARG 46 far 0 93 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 7 assignments used, quality = 0.97: HA ARG 44 + H ARG 46 OK 97 100 98 100 3.0-4.1 3.6/126=78, 3.0/127=66, 1847=63, 1846/397=51...(19) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.1-9.6 QB PRO 40 - H ARG 46 far 0 100 0 - 8.0-9.6 HG2 GLN 64 - H ARG 346 far 0 97 0 - 8.9-12.7 QB PRO 40 - H ARG 346 far 0 100 0 - 9.3-15.5 HG2 GLN 64 - H ARG 46 far 0 97 0 - 9.4-12.8 HA ARG 44 - H ARG 346 far 0 100 0 - 9.7-14.8 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 4 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.0-2.2 3.4=57, 2.2/661=35, 2.1/1961=31, 4.0/397=25...(15) HB2 LEU 65 - H ARG 46 far 0 60 0 - 6.5-10.4 QB ARG 46 - H ARG 346 far 0 99 0 - 7.6-14.7 QB ALA 61 - H ARG 46 far 0 73 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.63 A increased from 3.42 A): 1 out of 6 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 46 OK 94 97 98 99 2.2-3.4 1872=60, 685/126=54, 1.8/667=53, 3.1/671=43...(15) QB ARG 48 - H ARG 46 far 0 89 0 - 4.5-5.6 QB ARG 48 - H ARG 346 far 0 89 0 - 6.2-11.0 HB2 LEU 86 - H ARG 46 far 0 100 0 - 9.7-14.9 HG2 ARG 70 - H ARG 346 far 0 81 0 - 9.9-14.3 HG2 ARG 70 - H ARG 46 far 0 81 0 - 10.0-13.5 Violated in 5 structures by 0.04 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.72 A increased from 3.31 A): 2 out of 8 assignments used, quality = 0.93: QG ARG 46 + H ARG 46 OK 85 85 100 100 2.4-3.8 2.1/664=88, 4.2=67, 2.1/661=66, 4.3/397=42...(15) HG LEU 45 + H ARG 46 OK 54 95 58 100 2.2-5.1 3.0/665=58, 686/126=58, 2.1/671=54, 2.1/669=47...(13) QB ALA 43 - H ARG 46 far 0 85 0 - 4.6-5.1 QG ARG 48 - H ARG 46 far 0 97 0 - 4.7-7.2 QG ARG 48 - H ARG 346 far 0 97 0 - 6.1-11.4 HG LEU 45 - H ARG 346 far 0 95 0 - 8.4-17.6 QG ARG 46 - H ARG 346 far 0 85 0 - 8.5-16.6 QB ALA 95 - H ARG 46 far 0 90 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.40 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.3-4.2 1.8/665=93, 4.6=86, 687/126=70, 3.1/671=62...(15) HB3 LEU 45 - H ARG 346 far 0 87 0 - 9.5-18.4 Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 5.38 A increased from 4.30 A): 1 out of 3 assignments used, quality = 0.92: QD2 LEU 68 + H ARG 46 OK 92 95 98 100 2.7-5.5 2505/3.4=86, 2532=84, 2483/661=82, 2533/397=60...(10) QD2 LEU 68 - H ARG 346 far 0 95 0 - 6.8-10.9 HG LEU 65 - H ARG 46 far 0 78 0 - 7.7-12.4 Violated in 2 structures by 0.01 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.64 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 45 + H ARG 46 OK 97 100 98 100 2.0-4.9 1952=94, 2.1/671=81, 3.1/665=80, 3.1/667=67...(17) QD1 LEU 45 - H ARG 346 far 0 100 0 - 9.0-15.9 Violated in 6 structures by 0.07 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.0-4.6 3.1/665=73, 2.1/669=67, 5.1=63, 3.1/667=60...(18) QD1 LEU 87 - H ARG 46 far 0 89 0 - 7.6-10.9 QD2 LEU 45 - H ARG 346 far 0 65 0 - 7.7-14.4 QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.2-10.2 QD1 LEU 65 - H ARG 346 far 0 100 0 - 9.5-13.1 QD1 LEU 87 - H ARG 346 far 0 89 0 - 9.6-12.2 Violated in 1 structures by 0.01 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.1-3.5 3.6=100 HA PHE 92 - H PHE 47 far 0 98 0 - 8.2-10.6 HA GLN 71 - H PHE 47 far 0 76 0 - 9.5-12.3 HA ARG 46 - H PHE 347 far 0 81 0 - 10.0-16.6 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 8 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 3.2-3.7 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(12) HA ARG 66 - H PHE 47 far 0 68 0 - 6.7-10.1 HA LEU 45 - H PHE 347 far 0 97 0 - 7.2-13.6 HA2 GLY 94 - H PHE 47 far 0 89 0 - 7.7-10.8 HA ARG 66 - H PHE 347 far 0 68 0 - 8.0-10.8 HA LEU 62 - H PHE 47 far 0 99 0 - 8.6-11.4 HA3 GLY 94 - H PHE 47 far 0 93 0 - 9.1-12.4 HA LEU 62 - H PHE 347 far 0 99 0 - 9.6-14.0 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 4 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 99 2.3-3.1 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(9) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.2-7.4 HB2 PHE 47 - H PHE 347 far 0 95 0 - 6.0-11.0 HB2 PHE 50 - H PHE 347 far 0 65 0 - 9.8-12.7 Violated in 1 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 7 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.2-3.0 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(10) HD3 ARG 66 - H PHE 347 far 0 93 0 - 4.3-11.0 HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.9-6.3 HB3 PHE 47 - H PHE 347 far 0 89 0 - 6.6-11.6 HD3 ARG 66 - H PHE 47 far 0 93 0 - 7.0-13.2 HB2 CYS 49 - H PHE 347 far 0 60 0 - 7.9-15.8 HB3 PHE 92 - H PHE 47 far 0 100 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.71: HA ARG 44 + H PHE 47 OK 71 76 98 96 2.8-4.4 745/132=48, 1846=42, 663/397=34, 1809/4.1=32...(12) HG2 GLN 64 - H PHE 347 far 0 57 0 - 6.6-10.7 HB3 TRP 72 - H PHE 47 far 0 99 0 - 6.9-9.2 HG2 GLN 64 - H PHE 47 far 0 57 0 - 7.2-11.1 HA ARG 44 - H PHE 347 far 0 76 0 - 8.3-12.8 QB PRO 40 - H PHE 47 far 0 83 0 - 8.6-10.4 QB PRO 40 - H PHE 347 far 0 83 0 - 10.0-15.2 Violated in 1 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.91: QB ARG 46 + H PHE 47 OK 91 93 100 98 2.2-3.2 4.0=72, 3.4/397=53, 2505/2533=27, 5.2/673=21...(12) HB2 LEU 65 - H PHE 47 far 0 99 0 - 4.4-8.5 QB ARG 46 - H PHE 347 far 0 93 0 - 7.5-13.7 HB2 LEU 65 - H PHE 347 far 0 99 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.88 A increased from 4.11 A): 4 out of 9 assignments used, quality = 0.91: QG ARG 46 + H PHE 47 OK 68 68 100 100 4.1-4.7 4.3=100 HG LEU 45 + H PHE 47 OK 48 99 53 93 4.4-6.1 758/673=51, 5.7/397=51, 6.5/677=37, 686/7.4=27...(6) QG ARG 48 + H PHE 47 OK 32 100 33 97 3.5-6.3 4.4/132=65, 1987/131=48, 6.9/674=33, 6.9/675=33...(9) QB ALA 43 + H PHE 47 OK 24 96 28 91 4.3-5.6 4.8/676=52, 1653/397=45, 1633/2533=39, 6.9/673=29...(6) QG ARG 48 - H PHE 347 far 5 100 5 - 4.3-9.2 QB ALA 95 - H PHE 47 far 0 98 0 - 7.5-9.9 HG LEU 45 - H PHE 347 far 0 99 0 - 8.3-15.7 QG ARG 46 - H PHE 347 far 0 68 0 - 8.7-15.6 QB ALA 43 - H PHE 347 far 0 96 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 0 97 0 - 7.3-10.2 QD2 LEU 87 + H PHE 347 far 0 97 0 - 7.8-10.6 Violated in 20 structures by 3.77 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A): 2 out of 6 assignments used, quality = 0.95: HA ALA 42 + H LEU 45 OK 87 90 100 96 3.1-4.1 1583/685=64, 1581/688=51, 1578=40, 5.4/130=32...(9) HA ALA 43 + H LEU 45 OK 60 100 63 96 3.6-4.9 3.6/124=60, 1576/126=44, 1578=36, 1584/684=35...(9) HA LEU 68 - H LEU 45 far 2 73 3 - 3.5-8.3 HA LEU 68 - H LEU 345 far 0 73 0 - 6.2-10.2 HA GLU 90 - H LEU 45 far 0 99 0 - 6.9-10.9 HA2 GLY 39 - H LEU 45 far 0 85 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 94 - H LEU 45 far 0 100 0 - 9.1-12.6 HA LEU 84 - H LEU 45 far 0 100 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.32 A increased from 5.01 A): 1 out of 6 assignments used, quality = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 4.0-5.1 2.2/684=86, 661/126=73, 3551/5.8=54, 7.7/688=31...(14) HD2 ARG 70 - H LEU 345 far 0 97 0 - 6.1-10.0 HD2 ARG 70 - H LEU 45 far 0 97 0 - 8.3-12.9 QD ARG 46 - H LEU 345 far 0 90 0 - 8.5-14.9 HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.0-10.9 HA LEU 73 - H LEU 45 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.3-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 5.3-7.9 QB PRO 40 - H LEU 45 far 0 100 0 - 6.1-7.7 HA ARG 44 - H LEU 345 far 0 100 0 - 8.5-13.6 QB PRO 40 - H LEU 345 far 0 100 0 - 9.8-15.1 HG2 GLN 64 - H LEU 345 far 0 97 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.85 A increased from 4.08 A): 1 out of 4 assignments used, quality = 0.99: QB ARG 46 + H LEU 45 OK 99 99 100 100 3.9-4.6 664/126=91, 2.2/682=65, 5.9/685=47, 5.9/687=46...(12) HB2 LEU 65 - H LEU 45 far 0 60 0 - 5.9-9.6 QB ARG 46 - H LEU 345 far 0 99 0 - 6.1-13.3 QB ALA 61 - H LEU 45 far 0 73 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 7 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.0-2.8 1.8/687=66, 4.0=55, 3.0/686=53, 665/126=41...(15) QB ARG 48 - H LEU 45 far 0 89 0 - 4.0-6.5 HB2 LEU 86 - H LEU 45 far 0 100 0 - 6.9-12.4 QB ARG 48 - H LEU 345 far 0 89 0 - 7.8-12.1 HG2 ARG 70 - H LEU 345 far 0 81 0 - 7.9-12.2 HG2 ARG 70 - H LEU 45 far 0 81 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.21: HG LEU 45 + H LEU 45 OK 21 95 23 98 2.4-4.5 3.0/685=49, 3.0/687=46, 2.1/688=41, 1949=37...(11) QB ALA 43 - H LEU 45 far 0 85 0 - 4.0-4.8 QG ARG 46 - H LEU 45 far 0 85 0 - 4.7-6.2 QG ARG 48 - H LEU 45 far 0 97 0 - 4.8-7.6 QG ARG 46 - H LEU 345 far 0 85 0 - 6.9-15.2 QG ARG 48 - H LEU 345 far 0 97 0 - 7.8-12.8 QB ALA 95 - H LEU 45 far 0 90 0 - 9.6-12.2 QB ALA 43 - H LEU 345 far 0 85 0 - 9.7-12.7 Violated in 19 structures by 0.80 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.1-3.5 1.8/685=77, 4.0=65, 3.0/686=59, 3.1/688=41...(13) QB ALA 42 - H LEU 45 far 0 63 0 - 4.3-5.0 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 4 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.1-4.3 1950=94, 2.1/686=92, 3.1/685=76, 3.1/687=73...(16) QD1 LEU 89 - H LEU 45 far 0 90 0 - 8.9-12.2 QD1 LEU 45 - H LEU 345 far 0 96 0 - 9.4-17.1 Violated in 1 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 9 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.1-4.4 4.4=100 QD1 LEU 87 - H LEU 45 far 0 89 0 - 5.7-9.1 QD1 LEU 65 - H LEU 45 far 0 100 0 - 7.4-10.0 QD1 LEU 87 - H LEU 345 far 0 89 0 - 8.8-11.8 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.4-11.9 QD1 LEU 65 - H LEU 345 far 0 100 0 - 9.6-12.5 QD2 LEU 89 - H LEU 45 far 0 85 0 - 9.8-12.6 QD1 LEU 84 - H LEU 345 far 0 89 0 - 9.9-14.5 Violated in 2 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.46 A. Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 5.29 A increased from 4.98 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 100 100 100 100 4.0-5.2 4.8=100 HG3 ARG 44 - H LEU 345 far 0 100 0 - 8.6-13.6 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 17 99 18 - 4.4-6.6 Violated in 18 structures by 0.60 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A): 1 out of 4 assignments used, quality = 0.86: QD ARG 46 + H ALA 43 OK 86 90 98 97 4.0-5.6 1580/3.0=65, ~1584=62, 1797/3.5=41, 712/121=32...(8) HD2 ARG 70 - H ALA 343 far 0 97 0 - 5.9-9.1 HA LEU 73 - H ALA 43 far 0 100 0 - 7.2-9.5 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.0-12.1 Violated in 3 structures by 0.04 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 5.18 A increased from 4.60 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ALA 43 OK 95 100 95 100 5.0-5.5 3.0/121=93, 4.8/1654=74, 6.3=56, ~716=54...(11) QB PRO 40 + H ALA 43 OK 95 100 95 100 4.5-5.2 2.2/740=92, ~1631=58, 5.1/129=53, 702/4.6=46...(9) HB3 TRP 72 + H ALA 43 OK 63 65 98 98 2.9-5.4 ~1630=63, ~2635=56, 2633/2.9=56, ~1632=53...(9) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 1 57 3 - 4.9-9.8 HG3 GLN 71 + H ALA 343 far 0 57 0 - 8.2-13.3 Violated in 19 structures by 1.84 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 8 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 5.2-8.0 QG ARG 66 - H ALA 343 far 0 89 0 - 7.4-11.8 QG ARG 48 - H ALA 43 far 0 97 0 - 7.9-11.0 QG ARG 74 - H ALA 43 far 0 78 0 - 8.2-11.1 QG ARG 74 - H ALA 343 far 0 78 0 - 8.9-13.0 QG ARG 48 - H ALA 343 far 0 97 0 - 9.0-14.5 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 3 assignments used, quality = 0.79: QB ALA 42 + H ALA 43 OK 79 83 100 95 2.2-2.9 3.5=72, 700/4.6=28, 4.6/1654=28, 2.1/699=22...(13) HG3 ARG 78 - H ALA 43 far 0 90 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 59 90 68 97 3.5-3.6 3.6=75, 2.1/698=66, 5.0/1654=26, 5.4/129=17...(12) HA2 GLY 39 - H ALA 43 far 0 85 0 - 4.8-6.7 HA LEU 68 - H ALA 43 far 0 73 0 - 5.3-7.2 HA LEU 68 - H ALA 343 far 0 73 0 - 8.8-12.2 HA GLU 90 - H ALA 43 far 0 99 0 - 9.7-12.3 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 3 assignments used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.2 2.9=85, 698/4.6=20, 5.7/701=11, 6.0/579=9...(8) HG3 ARG 78 - H ALA 42 far 0 76 0 - 9.2-16.4 Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.29 A increased from 3.62 A): 1 out of 6 assignments used, quality = 0.96: HB3 GLU 41 + H ALA 42 OK 96 100 100 96 3.3-4.1 4.6=79, 5.7/700=40, 733/4.6=40, ~1585=28 HG LEU 86 - H ALA 42 far 0 99 0 - 5.4-12.0 HG LEU 87 - H ALA 42 far 0 98 0 - 7.4-11.7 QB ARG 48 - H ALA 42 far 0 89 0 - 7.9-10.0 QE MET 83 - H ALA 42 far 0 68 0 - 8.3-10.5 HB3 ARG 74 - H ALA 342 far 0 100 0 - 9.3-15.7 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 5 assignments used, quality = 0.81: QB PRO 40 + H ALA 42 OK 81 95 100 86 4.4-4.6 6.6=48, 5.8/701=47, 7.0/700=38, 695/4.6=17 HB3 TRP 72 - H ALA 42 far 9 93 10 - 4.6-7.0 HA ARG 44 - H ALA 42 far 0 90 0 - 6.5-7.3 HD3 ARG 78 - H ALA 42 far 0 76 0 - 7.9-14.7 HA ARG 44 - H ALA 342 far 0 90 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 2 out of 9 assignments used, quality = 0.80: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 HB3 TRP 72 + H ARG 44 OK 23 99 30 77 2.8-5.6 2633/3.6=46, 3.9/54=37, 2643=21, 695/121=5...(7) QB TYR 52 - H GLU 54 far 0 47 0 - 4.3-6.5 QB PRO 40 - H ARG 44 far 0 81 0 - 4.6-6.0 QB TYR 52 - H GLU 354 far 0 47 0 - 5.3-10.3 QB PRO 40 - H ARG 344 far 0 81 0 - 8.1-13.3 HA ARG 44 - H ARG 344 far 0 73 0 - 8.4-13.1 HD3 ARG 78 - H ARG 44 far 0 92 0 - 9.1-14.9 HB3 TRP 72 - H ARG 344 far 0 99 0 - 9.7-14.7 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 8 assignments used, quality = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 3.6-5.4 1.8/706=91, 3.6/710=89, 5.8=85, 3.0/709=81...(11) HD3 ARG 70 - H ARG 344 far 2 78 3 - 2.6-8.1 HD3 ARG 70 - H ARG 44 far 2 78 3 - 5.2-11.0 HD2 ARG 44 - H ARG 344 far 0 100 0 - 7.8-11.3 QD ARG 74 - H ARG 44 far 0 98 0 - 8.1-11.9 QD ARG 74 - H ARG 344 far 0 98 0 - 8.7-13.3 HD3 PRO 75 - H ARG 44 far 0 99 0 - 9.1-11.2 HD3 PRO 75 - H ARG 344 far 0 99 0 - 9.3-14.6 Violated in 1 structures by 0.00 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.80: HD3 ARG 44 + H ARG 44 OK 80 87 93 100 2.8-5.0 3.6/710=80, 3.0/709=71, 3.0/707=71, 1.8/705=69...(12) HB2 CYS 69 - H ARG 44 far 2 71 3 - 3.8-7.8 HD3 ARG 44 - H ARG 344 far 0 87 0 - 7.0-12.7 HB2 CYS 69 - H ARG 344 far 0 71 0 - 7.2-11.1 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 2 assignments used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.3-4.4 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=62...(11) HG3 ARG 44 - H ARG 344 far 0 100 0 - 7.8-12.5 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 6 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.3 3.8=100 QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.3-8.6 QD1 LEU 73 - H ARG 344 far 0 92 0 - 7.7-11.0 HB3 ARG 44 - H ARG 344 far 0 100 0 - 8.9-13.5 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 6 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.8-4.6 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 - 7.2-10.2 HG2 ARG 44 - H ARG 344 far 0 83 0 - 7.5-13.2 QD2 LEU 65 - H GLU 54 far 0 49 0 - 9.9-12.9 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 5 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.1-3.5 3.8=92, 2.9/709=40, 2.9/707=39, 4.6/124=36...(10) HB2 ARG 44 - H ARG 344 far 0 85 0 - 8.7-12.6 HG3 ARG 78 - H ARG 44 far 0 100 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.3-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 7 98 8 - 3.7-7.3 HD3 PRO 98 - H GLU 354 far 0 99 0 - 5.0-12.2 HD2 PRO 97 - H GLU 354 far 0 98 0 - 5.3-11.5 HA ARG 66 - H ARG 44 far 0 47 0 - 5.9-9.8 HD3 PRO 98 - H GLU 54 far 0 99 0 - 6.3-11.5 HD3 PRO 58 - H GLU 354 far 0 96 0 - 6.3-10.2 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.6-8.1 HA GLU 54 - H GLU 354 far 0 100 0 - 6.9-9.2 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.9-7.9 HA ARG 48 - H ARG 44 far 0 80 0 - 7.8-9.8 HA ARG 66 - H ARG 344 far 0 47 0 - 8.9-10.9 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 1 out of 9 assignments used, quality = 0.73: QD ARG 46 + H ARG 44 OK 73 81 95 95 4.6-5.7 1580/3.6=49, 661/127=46, 682/124=41, 694/121=40...(8) HB2 PHE 47 - H ARG 44 poor 19 72 30 86 4.7-6.8 ~1809=59, 1810/3.0=40, 7.0/127=25, 8.9/124=23 HD3 PRO 97 - H GLU 54 far 6 76 8 - 5.2-8.9 HD3 PRO 97 - H GLU 354 far 0 76 0 - 6.9-12.9 HA LEU 73 - H ARG 44 far 0 53 0 - 7.0-9.0 HB2 PHE 47 - H ARG 344 far 0 72 0 - 8.0-13.1 QD ARG 46 - H ARG 344 far 0 81 0 - 9.5-14.9 HB2 PHE 50 - H GLU 54 far 0 100 0 - 9.7-13.3 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.7-11.7 Violated in 3 structures by 0.02 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 13 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.1-2.9 3.3=100 HB3 PRO 97 - H GLU 354 far 0 83 0 - 4.1-9.8 HG LEU 68 - H ARG 44 far 0 51 0 - 4.3-8.8 HB3 PRO 97 - H GLU 54 far 0 83 0 - 4.3-8.5 QB GLU 54 - H GLU 354 far 0 100 0 - 6.3-9.7 HB3 GLU 60 - H GLU 354 far 0 97 0 - 6.8-10.3 QB GLU 76 - H ARG 44 far 0 53 0 - 7.2-13.7 HG LEU 68 - H ARG 344 far 0 51 0 - 7.3-12.4 QG PRO 75 - H ARG 44 far 0 45 0 - 7.4-10.4 HB3 PRO 98 - H GLU 354 far 0 68 0 - 7.9-14.9 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.0-9.6 QG PRO 75 - H ARG 344 far 0 45 0 - 9.0-14.6 HB3 PRO 98 - H GLU 54 far 0 68 0 - 9.1-14.4 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 7 assignments used, quality = 0.78: HB2 ARG 44 + H ARG 44 OK 78 81 100 96 2.1-3.5 3.8=77, 4.6/124=32, 3.6/1834=24, 2.9/709=23...(10) HB3 LEU 68 - H ARG 44 far 7 65 10 - 3.3-6.7 HB2 ARG 44 - H ARG 344 far 0 81 0 - 8.7-12.6 HB3 LEU 68 - H ARG 344 far 0 65 0 - 9.0-11.9 HG3 ARG 78 - H ARG 44 far 0 65 0 - 9.7-16.3 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 13 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.0-2.8 1655=85, 2.9/121=49, 1825/3.8=24, 1629/3.0=21...(16) HG LEU 45 - H ARG 44 far 0 79 0 - 4.7-7.0 QG ARG 66 - H ARG 344 far 0 69 0 - 5.6-10.3 QB ALA 95 - H GLU 54 far 0 100 0 - 6.0-9.8 QG ARG 48 - H ARG 44 far 0 76 0 - 6.2-9.2 QB ALA 95 - H GLU 354 far 0 100 0 - 6.2-10.5 QG ARG 48 - H ARG 344 far 0 76 0 - 7.2-12.9 QG ARG 74 - H ARG 44 far 0 60 0 - 7.9-11.0 QG ARG 74 - H ARG 344 far 0 60 0 - 8.2-12.3 QG ARG 66 - H ARG 44 far 0 69 0 - 8.5-11.6 QB ALA 43 - H ARG 344 far 0 82 0 - 9.0-12.2 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 2 assignments used, quality = 0.00: Violated in 20 structures by 2.85 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 11 assignments used, quality = 0.96: HA GLU 53 + H GLU 54 OK 96 100 100 96 2.1-2.5 3.6=87, 3.0/2097=19, 2182/3.0=18, 3.0/2095=17...(8) HA THR 56 - H GLU 354 far 13 87 15 - 2.3-6.0 HA2 GLY 57 - H GLU 354 far 0 65 0 - 4.7-9.2 HA GLU 67 - H ARG 344 far 0 55 0 - 4.9-6.2 HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.3-7.1 HA GLU 53 - H GLU 354 far 0 100 0 - 6.1-10.8 HA THR 56 - H GLU 54 far 0 87 0 - 6.4-7.3 HA GLU 67 - H ARG 44 far 0 55 0 - 7.1-10.8 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.3-8.8 HA GLU 60 - H GLU 354 far 0 96 0 - 8.8-11.8 HA GLU 60 - H GLU 54 far 0 96 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 10 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.3-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 5 69 8 - 3.7-7.3 HD3 PRO 98 - H GLU 354 far 0 82 0 - 5.0-12.2 HD2 PRO 97 - H GLU 354 far 0 69 0 - 5.3-11.5 HD3 PRO 98 - H GLU 54 far 0 82 0 - 6.3-11.5 HD3 PRO 58 - H GLU 354 far 0 63 0 - 6.3-10.2 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.6-8.1 HA GLU 54 - H GLU 354 far 0 82 0 - 6.9-9.2 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.9-7.9 HA ARG 48 - H ARG 44 far 0 100 0 - 7.8-9.8 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 8 assignments used, quality = 0.97: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.4-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 49 100 50 98 4.0-5.3 3.6/121=58, 2.9/579=45, 5.0/722=43, 5.4/128=36...(11) HA LEU 68 - H ARG 44 far 5 99 5 - 3.5-7.1 HA LEU 96 - H GLU 54 far 2 80 3 - 4.0-8.6 HA LEU 68 - H ARG 344 far 0 99 0 - 6.6-9.6 HA LEU 96 - H GLU 354 far 0 80 0 - 6.7-12.4 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.0-8.3 HA GLU 90 - H ARG 44 far 0 76 0 - 8.6-11.6 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 6 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.5 3.6=96, 2182/3.0=21, 3.0/1343=21, 6.2/2192=18...(7) HA THR 56 - H GLU 354 far 12 81 15 - 2.3-6.0 HA GLU 53 - H GLU 354 far 0 69 0 - 6.1-10.8 HA THR 56 - H GLU 54 far 0 81 0 - 6.4-7.3 HA GLU 60 - H GLU 354 far 0 49 0 - 8.8-11.8 HA GLU 60 - H GLU 54 far 0 49 0 - 9.9-11.8 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 13 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.0-2.8 3.6=99, 2.9/121=50, 1651/647=30, 1825/3.8=28...(18) HG LEU 45 - H ARG 44 far 0 99 0 - 4.7-7.0 QG ARG 66 - H ARG 344 far 0 90 0 - 5.6-10.3 QB ALA 95 - H GLU 54 far 0 81 0 - 6.0-9.8 QG ARG 48 - H ARG 44 far 0 97 0 - 6.2-9.2 QB ALA 95 - H GLU 354 far 0 81 0 - 6.2-10.5 QG ARG 48 - H ARG 344 far 0 97 0 - 7.2-12.9 QG ARG 74 - H ARG 44 far 0 81 0 - 7.9-11.0 QG ARG 74 - H ARG 344 far 0 81 0 - 8.2-12.3 QG ARG 66 - H ARG 44 far 0 90 0 - 8.5-11.6 QB ALA 43 - H ARG 344 far 0 100 0 - 9.0-12.2 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 9 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HD3 PRO 58 - H VAL 404 far 0 95 0 - 6.5-10.6 HA3 GLY 94 - H VAL 404 far 0 93 0 - 6.7-9.9 HD3 PRO 58 - H VAL 104 far 0 95 0 - 6.8-10.4 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.1-10.4 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.3-10.2 HD2 PRO 126 - H VAL 404 far 0 83 0 - 9.8-21.0 HA ARG 66 - H GLU 41 far 0 85 0 - 9.9-12.8 HA GLU 113 - H VAL 404 far 0 100 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.29 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 96 + H VAL 104 OK 91 96 95 100 3.2-5.2 3591/3.2=93, 3356=83, 1220/637=76, 3589/728=74...(9) QD1 LEU 96 - H VAL 404 far 0 96 0 - 8.7-10.8 Violated in 4 structures by 0.10 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 17 assignments used, quality = 0.96: QQG VAL 104 + H VAL 104 OK 94 97 100 96 1.4-2.8 3.2=63, 1.9/728=46, 1219/637=34, 3501/738=23...(13) QD1 LEU 122 + H VAL 104 OK 41 95 68 64 1.9-4.2 3994/486=15, 3559/3.6=14, 4007/3561=14, 3543/3569=13...(10) QD1 ILE 100 - H VAL 104 far 2 100 3 - 3.1-6.7 QD2 LEU 86 - H GLU 41 far 2 82 3 - 3.0-7.7 QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.2-6.7 QG2 ILE 100 - H VAL 104 far 0 87 0 - 4.7-5.8 QG2 VAL 77 - H GLU 41 far 0 84 0 - 6.1-11.4 QD1 ILE 100 - H VAL 404 far 0 100 0 - 6.9-9.5 QG2 ILE 100 - H VAL 404 far 0 87 0 - 7.0-10.1 QG1 VAL 77 - H GLU 41 far 0 62 0 - 7.3-11.5 QG1 VAL 88 - H GLU 41 far 0 54 0 - 8.5-11.5 QQG VAL 104 - H VAL 404 far 0 97 0 - 8.6-11.2 QG1 VAL 77 - H GLU 341 far 0 62 0 - 8.8-12.2 QD2 LEU 122 - H VAL 404 far 0 93 0 - 8.8-12.5 QD1 LEU 122 - H VAL 404 far 0 95 0 - 9.1-12.4 QD2 LEU 86 - H GLU 341 far 0 82 0 - 9.1-12.8 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): 3 out of 6 assignments used, quality = 0.98: QB ALA 42 + H GLU 41 OK 84 85 100 99 3.7-4.4 700/4.6=61, 5.8=45, 5.7/736=31, ~129=28...(15) QB ALA 102 + H VAL 104 OK 80 100 80 100 4.0-4.8 242/486=84, 3558/3.6=66, 5.0/738=45, 1218/637=45...(15) HB3 LEU 118 + H VAL 104 OK 26 83 33 95 4.0-5.7 3586/3.0=49, 3593/3.2=44, ~3941=35, ~3938=34...(9) HB3 LEU 118 - H VAL 404 far 0 83 0 - 8.5-12.7 QB ALA 102 - H VAL 404 far 0 100 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.42 A increased from 2.88 A): 1 out of 15 assignments used, quality = 0.99: HB VAL 104 + H VAL 104 OK 99 100 100 99 2.1-3.6 3576=84, 1.9/726=59, 3577/637=39, 3598/738=25...(12) QB ARG 70 - H GLU 341 far 0 76 0 - 4.5-8.6 HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.8-5.9 QB GLU 76 - H GLU 41 far 0 54 0 - 5.8-13.3 QB ARG 123 - H VAL 104 far 0 99 0 - 6.4-10.0 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.6-8.7 QB ARG 123 - H VAL 404 far 0 99 0 - 6.7-11.0 HB3 PRO 98 - H VAL 104 far 0 76 0 - 7.4-9.0 QG PRO 75 - H GLU 41 far 0 62 0 - 7.5-12.0 QG PRO 75 - H GLU 341 far 0 62 0 - 7.9-14.4 HB3 GLN 101 - H VAL 404 far 0 92 0 - 8.7-10.9 HB3 PRO 98 - H VAL 404 far 0 76 0 - 8.9-11.8 QB ARG 70 - H GLU 41 far 0 76 0 - 9.6-11.6 HB2 LEU 65 - H GLU 41 far 0 66 0 - 9.7-14.0 QB GLU 76 - H GLU 341 far 0 54 0 - 9.8-14.6 Violated in 3 structures by 0.02 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 9 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.4-5.0 3561=90, 3552/3.6=77, 3.3/3569=73, 3.3/3567=58...(13) HA LEU 73 - H GLU 41 far 3 100 3 - 5.2-8.4 HD2 ARG 70 - H GLU 341 far 2 99 3 - 5.2-7.7 HD3 PRO 97 - H VAL 104 far 0 85 0 - 6.6-8.7 QD ARG 124 - H VAL 104 far 0 75 0 - 7.0-13.7 QD ARG 46 - H GLU 41 far 0 85 0 - 7.6-8.9 QD ARG 124 - H VAL 404 far 0 75 0 - 8.3-15.3 QD ARG 46 - H GLU 341 far 0 85 0 - 8.5-15.8 QD ARG 103 - H VAL 404 far 0 81 0 - 9.4-17.1 Violated in 2 structures by 0.01 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 5 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 2.8-3.1 3.6=100 HB3 TRP 72 - H GLU 41 far 2 96 3 - 3.9-6.9 HD3 ARG 78 - H GLU 41 far 0 81 0 - 6.0-12.3 HA ARG 44 - H GLU 41 far 0 87 0 - 6.9-8.2 HA ARG 44 - H GLU 341 far 0 87 0 - 8.0-14.8 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A): 1 out of 13 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 96 96 100 100 3.2-3.6 1.8/736=91, 4.0=81, 3.0/734=64, 3.0/735=60...(10) HG2 ARG 103 - H VAL 104 poor 20 54 38 98 2.0-5.0 2.9/3569=50, 4.8=47, 235/486=45, 2.5/729=40...(11) HG LEU 86 - H GLU 41 far 5 100 5 - 3.4-9.3 HB ILE 100 - H VAL 104 far 4 83 5 - 3.9-5.7 HG2 ARG 123 - H VAL 404 far 0 75 0 - 6.1-13.3 HG LEU 87 - H GLU 41 far 0 100 0 - 6.4-10.2 HG2 ARG 123 - H VAL 104 far 0 75 0 - 6.5-10.5 HB3 ARG 74 - H GLU 341 far 0 97 0 - 7.5-13.7 HB3 ARG 124 - H VAL 404 far 0 81 0 - 8.0-17.3 QB ARG 48 - H GLU 41 far 0 71 0 - 8.4-11.6 HB3 ARG 124 - H VAL 104 far 0 81 0 - 8.6-13.4 HG LEU 84 - H GLU 41 far 0 97 0 - 8.9-13.6 HB ILE 100 - H VAL 404 far 0 83 0 - 9.0-11.7 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 7 assignments used, quality = 0.93: HG2 GLU 41 + H GLU 41 OK 93 100 98 95 1.9-2.9 1.8/735=65, 26/736=59, 3.0/733=37, 4.9=32...(8) QB GLN 107 - H VAL 104 far 0 62 0 - 4.3-6.0 HB2 LEU 87 - H GLU 41 far 0 99 0 - 5.0-10.0 QG GLU 125 - H VAL 104 far 0 72 0 - 6.1-13.1 QG GLU 99 - H VAL 104 far 0 68 0 - 6.4-7.6 QG GLU 125 - H VAL 404 far 0 72 0 - 7.4-17.9 HB VAL 88 - H GLU 41 far 0 100 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 2.7-3.8 1.8/734=78, 3.0/736=63, 3.0/733=42, 4.9=38...(9) HG3 PRO 58 - H VAL 104 far 0 85 0 - 5.9-8.7 HG3 PRO 58 - H VAL 404 far 0 85 0 - 6.8-10.2 HB2 MET 83 - H GLU 41 far 0 76 0 - 7.4-9.8 HB VAL 77 - H GLU 41 far 0 99 0 - 7.6-13.8 HG2 PRO 98 - H VAL 104 far 0 80 0 - 8.5-9.9 Violated in 4 structures by 0.02 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 18 assignments used, quality = 0.90: HB2 GLU 41 + H GLU 41 OK 90 100 100 90 2.1-2.8 26/734=43, 4.0=41, 3.0/735=39, 1.8/733=39...(7) HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.5-7.2 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.0-7.8 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.1-5.9 HG LEU 68 - H GLU 41 far 0 92 0 - 5.2-13.7 QG PRO 38 - H GLU 41 far 0 98 0 - 5.8-7.7 QB GLU 99 - H VAL 104 far 0 81 0 - 6.6-7.9 HB2 GLU 125 - H VAL 104 far 0 84 0 - 7.1-12.6 HB2 GLU 125 - H VAL 404 far 0 84 0 - 7.2-19.2 HG3 GLN 101 - H VAL 404 far 0 85 0 - 7.7-10.4 HB3 PRO 58 - H VAL 104 far 0 64 0 - 8.0-10.5 HB3 PRO 58 - H VAL 404 far 0 64 0 - 8.1-11.0 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.2-10.6 HG LEU 68 - H GLU 341 far 0 92 0 - 9.3-15.1 HB3 PRO 97 - H VAL 404 far 0 64 0 - 9.7-15.1 HB2 GLN 101 - H VAL 404 far 0 85 0 - 9.7-11.2 QG PRO 126 - H VAL 404 far 0 76 0 - 9.8-20.6 QG PRO 126 - H VAL 104 far 0 76 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.85 A increased from 3.88 A): 1 out of 6 assignments used, quality = 0.76: HA ILE 100 + H VAL 104 OK 76 79 100 97 3.4-4.8 3455/4.7=54, 5.4/3526=40, 3549/4.8=36, 3548/4.8=35...(11) HA ALA 43 - H GLU 41 far 0 68 0 - 6.5-7.6 HA GLU 90 - H GLU 41 far 0 90 0 - 7.1-10.7 HD2 PRO 75 - H GLU 341 far 0 78 0 - 8.2-15.0 HB3 SER 79 - H GLU 41 far 0 71 0 - 9.4-14.1 HA PHE 92 - H VAL 104 far 0 45 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 99 3.0-4.1 3526=69, 3501/3.2=59, 244/486=58, 3598/728=39...(12) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.4-8.3 Violated in 1 structures by 0.01 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.4-3.6 3.6=100 HA PRO 98 - H VAL 104 far 0 89 0 - 5.4-6.9 HA LEU 118 - H VAL 104 far 0 93 0 - 5.8-8.2 HA GLU 99 - H VAL 104 far 0 65 0 - 5.9-7.4 HA LEU 86 - H GLU 41 far 0 77 0 - 6.0-11.6 HA LEU 118 - H VAL 404 far 0 93 0 - 6.5-10.5 HA GLU 76 - H GLU 41 far 0 73 0 - 8.1-16.0 HA PRO 98 - H VAL 404 far 0 89 0 - 9.4-11.5 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 = 0.77: HA PRO 40 + H ALA 43 OK 77 89 100 87 3.3-4.2 1631/2.9=66, 5.3/129=34, 2.2/695=20, 7.6/698=18...(6) 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 5 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.7-2.8 3.0=100 HA ARG 48 - H ARG 348 far 0 87 0 - 6.7-10.7 HA ARG 66 - H ARG 348 far 0 90 0 - 6.8-10.4 HA3 GLY 94 - H ARG 48 far 0 63 0 - 7.1-10.6 HA ARG 66 - H ARG 48 far 0 90 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.29 A increased from 4.03 A): 1 out of 6 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 1.8-4.4 4.1=100 HB2 PHE 47 - H ARG 348 far 2 100 3 - 3.8-9.0 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.1-6.2 QD ARG 46 - H ARG 48 far 0 78 0 - 5.6-6.5 HB2 PHE 50 - H ARG 348 far 0 89 0 - 7.4-10.4 QD ARG 46 - H ARG 348 far 0 78 0 - 9.4-13.8 Violated in 3 structures by 0.01 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.2-3.9 4.1=100 HD3 ARG 66 - H ARG 348 far 5 99 5 - 3.1-10.0 HB3 PHE 47 - H ARG 348 far 0 98 0 - 4.7-9.2 HD3 ARG 66 - H ARG 48 far 0 99 0 - 7.6-14.6 HB3 PHE 92 - H ARG 48 far 0 99 0 - 8.6-11.2 Violated in 16 structures by 0.06 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.76 A increased from 4.23 A): 1 out of 4 assignments used, quality = 1.00: QD ARG 48 + H ARG 48 OK 100 100 100 100 2.0-4.8 2.1/1989=84, 1185/3.0=80, 5.2=79, 5.3/138=53...(8) QD ARG 48 - H ARG 348 far 10 100 10 - 4.3-8.4 HB3 HIS 51 - H ARG 48 far 0 63 0 - 7.8-10.6 HB3 HIS 51 - H ARG 348 far 0 63 0 - 8.2-11.9 Violated in 1 structures by 0.00 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 6 assignments used, quality = 0.40: HA ARG 44 + H ARG 48 OK 40 87 48 96 3.3-5.1 676/132=59, 5.3/1958=42, 1809/4.1=42, 6.4/748=29...(10) HG2 GLN 64 - H ARG 348 far 0 71 0 - 5.2-8.6 HG2 GLN 64 - H ARG 48 far 0 71 0 - 6.9-11.9 HB3 TRP 72 - H ARG 48 far 0 96 0 - 8.2-11.0 HA ARG 44 - H ARG 348 far 0 87 0 - 8.5-11.9 QB PRO 40 - H ARG 48 far 0 92 0 - 8.7-11.4 Violated in 20 structures by 1.42 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.6 3.3=100 QB ARG 48 - H ARG 348 far 0 96 0 - 4.3-9.8 HB3 GLU 41 - H ARG 48 far 0 100 0 - 6.9-9.8 HG LEU 87 - H ARG 48 far 0 93 0 - 7.9-12.4 HB3 GLU 41 - H ARG 348 far 0 100 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.26 A increased from 3.58 A): 2 out of 10 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 100 1.5-4.0 1989=92, 2.1/744=61, 4.3/138=55, ~1185=41...(12) HG LEU 45 + H ARG 48 OK 22 98 28 83 3.9-5.9 2.1/748=51, 758/1958=46, 7.6/745=17, 678/132=12...(6) QG ARG 48 - H ARG 348 far 0 99 0 - 4.6-9.8 QG ARG 46 - H ARG 48 far 0 76 0 - 5.0-5.5 QB ALA 43 - H ARG 48 far 0 92 0 - 5.5-7.6 QB ALA 95 - H ARG 48 far 0 96 0 - 6.5-8.7 QG ARG 46 - H ARG 348 far 0 76 0 - 8.1-13.4 QB ALA 95 - H ARG 348 far 0 96 0 - 9.2-11.1 QB ALA 43 - H ARG 348 far 0 92 0 - 9.5-12.4 HG LEU 45 - H ARG 348 far 0 98 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 5.19 A increased from 4.88 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 45 + H ARG 48 OK 99 100 100 99 3.2-5.0 1954=86, 764/1958=81, 6.4/745=39, 7.8/136=29...(9) QD1 LEU 65 - H ARG 348 far 0 76 0 - 5.7-10.1 QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.3-8.3 QD1 LEU 87 - H ARG 48 far 0 98 0 - 6.9-10.2 QD2 LEU 45 - H ARG 348 far 0 100 0 - 7.8-13.8 QD1 LEU 87 - H ARG 348 far 0 98 0 - 8.6-12.5 QD2 LEU 89 - H ARG 48 far 0 99 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.5-2.9 3.0=100 HA LEU 73 - H LEU 373 far 0 63 0 - 5.9-9.3 QD ARG 46 - H LEU 73 far 0 98 0 - 8.3-11.2 HB2 PHE 47 - H LEU 73 far 0 97 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.45 A increased from 3.75 A): 1 out of 6 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 3.3-4.2 2641=99, 228/315=72, 2634/4.0=39, 124/6.3=31...(14) QB PRO 40 - H LEU 73 poor 19 63 30 - 2.0-5.9 HD3 ARG 78 - H LEU 73 far 0 99 0 - 6.0-11.3 QB PRO 40 - H LEU 373 far 0 63 0 - 6.8-9.7 HB3 TRP 72 - H LEU 373 far 0 100 0 - 8.2-11.7 HD3 ARG 78 - H LEU 373 far 0 99 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.44 A increased from 4.58 A): 1 out of 13 assignments used, quality = 1.00: QB GLN 71 + H LEU 73 OK 100 100 100 100 4.6-5.3 3.9/315=88, 6.3=64, 5.3/319=58, 6.4/2641=45...(12) HG3 MET 83 - H LEU 73 far 9 95 10 - 4.5-7.6 HG3 PRO 40 - H LEU 73 far 3 68 5 - 4.2-8.5 QB GLU 67 - H LEU 373 far 0 92 0 - 5.8-10.6 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.6-9.0 QB GLN 71 - H LEU 373 far 0 100 0 - 7.7-11.3 HG3 MET 83 - H LEU 373 far 0 95 0 - 7.7-11.5 QG GLU 90 - H LEU 73 far 0 100 0 - 7.7-12.8 HG3 PRO 40 - H LEU 373 far 0 68 0 - 7.9-11.1 QB GLU 67 - H LEU 73 far 0 92 0 - 8.0-9.8 QB GLU 85 - H LEU 73 far 0 93 0 - 9.4-11.7 QG GLU 90 - H LEU 373 far 0 100 0 - 9.5-13.1 QB GLU 85 - H LEU 373 far 0 93 0 - 9.7-12.9 Violated in 2 structures by 0.01 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 4 assignments used, quality = 0.99: HB2 LEU 73 + H LEU 73 OK 95 100 95 100 2.3-3.8 1.8/753=71, 4.0=70, 3.0/1936=37, 3.1/1789=36...(20) ?HB3 LEU 73 + H LEU 73 OK 81 92 100 88 2.1-2.9 1907=37, 235/3.0=32, 998/290=27, 2679/2703=21...(8) HB2 LEU 73 - H LEU 373 far 0 100 0 - 5.0-9.3 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.9 1906=78, 2649/3.0=73, 1900/4.0=66, 1896/1936=53...(13) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.3-9.4 QD2 LEU 68 - H LEU 373 far 0 100 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.90: ?HB3 LEU 73 + H LEU 73 OK 87 98 100 89 2.1-2.9 2634/2641=35, 2636/4.6=33, 236/3.0=32, 1931/1789=24...(10) HG LEU 73 + H LEU 73 OK 25 100 25 99 1.6-4.6 3.0/753=49, 1936=38, 2.1/755=37, 2.1/1789=37...(19) HG LEU 73 - H LEU 373 far 0 100 0 - 4.8-9.8 QD1 LEU 45 - H LEU 73 far 0 65 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.39: QD1 LEU 73 + H LEU 73 OK 39 98 40 100 1.8-4.4 3.1/753=58, 4.7=53, 2.1/1789=49, 2.1/1936=48...(22) ?HB3 LEU 73 - H LEU 73 poor 20 38 100 51 2.1-2.9 210/6.3=13, 237/3.0=12, 283/315=9, 1002/290=8...(9) QD1 LEU 73 - H LEU 373 far 15 98 15 - 3.6-6.5 HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.7-8.8 HB3 ARG 44 - H LEU 373 far 0 76 0 - 8.9-12.3 Violated in 11 structures by 0.19 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.06 A increased from 4.50 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.4-5.0 3.0/141=94, 3.0/2026=59, 3.0/2025=52, 6.3=51...(9) HA PHE 50 - H CYS 349 far 2 100 3 - 5.1-10.7 HA GLN 64 - H CYS 49 far 2 89 3 - 5.3-11.3 HA GLN 64 - H CYS 349 lone 1 89 45 3 3.4-7.5 Violated in 0 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.87 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.79: HA ARG 46 + H CYS 49 OK 79 83 100 95 3.2-4.3 2003/761=61, 2002/760=56, 5.4/759=47, 6.9/138=34 HA PHE 92 - H CYS 49 far 0 99 0 - 8.1-10.7 HA ARG 46 - H CYS 349 far 0 83 0 - 8.7-15.4 Violated in 7 structures by 0.04 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.1-3.5 3.6=100 HA ARG 48 - H CYS 349 far 0 76 0 - 5.6-10.1 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.27: HA LEU 45 + H CYS 49 OK 27 98 35 78 3.4-5.1 1958/138=53, 5.4/757=32, 673/7.9=10, 103/7.7=7...(6) HA2 GLY 94 - H CYS 49 far 0 100 0 - 5.4-9.2 HA LEU 45 - H CYS 349 far 0 98 0 - 7.8-14.7 HA LEU 62 - H CYS 49 far 0 65 0 - 9.2-11.9 HA LEU 62 - H CYS 349 far 0 65 0 - 9.6-13.8 Violated in 20 structures by 2.08 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 5 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.3-2.7 1.8/761=79, 4.0=75, 773/141=41, 2002/757=23...(9) HB2 CYS 49 - H CYS 349 far 0 100 0 - 4.8-13.3 HD2 ARG 66 - H CYS 349 far 0 97 0 - 6.2-12.1 HD2 ARG 66 - H CYS 49 far 0 97 0 - 7.9-15.7 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.7-12.7 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 4 assignments used, quality = 0.96: HB3 CYS 49 + H CYS 49 OK 96 100 100 96 2.1-2.8 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=21...(9) HB3 CYS 49 - H CYS 349 far 0 100 0 - 6.5-14.7 HB3 HIS 51 - H CYS 49 far 0 95 0 - 6.7-8.8 HB3 HIS 51 - H CYS 349 far 0 95 0 - 6.9-12.8 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 3 assignments used, quality = 0.70: QB ARG 48 + H CYS 49 OK 70 71 100 98 2.6-3.5 4.0=85, 3.3/138=60, 5.9/141=26, 6.1/761=24...(9) QB ARG 48 - H CYS 349 far 2 71 3 - 3.4-9.8 HB3 GLU 41 - H CYS 49 far 0 96 0 - 8.9-11.6 Violated in 2 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 9 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 1.9-4.4 4.3=100 HG LEU 45 - H CYS 49 far 10 98 10 - 4.3-7.2 QG ARG 48 - H CYS 349 far 5 99 5 - 3.4-9.6 QG ARG 46 - H CYS 49 far 0 76 0 - 5.0-6.0 QB ALA 95 - H CYS 49 far 0 96 0 - 6.2-8.1 QB ALA 43 - H CYS 49 far 0 92 0 - 7.4-8.6 QG ARG 46 - H CYS 349 far 0 76 0 - 8.2-14.3 QB ALA 95 - H CYS 349 far 0 96 0 - 8.9-10.9 HG LEU 45 - H CYS 349 far 0 98 0 - 9.2-17.2 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 9 assignments used, quality = 0.00: HB2 LEU 65 + H LEU 93 far 0 85 0 - 4.8-8.8 HB3 GLN 101 + H LEU 93 far 0 92 0 - 4.8-8.4 HB VAL 104 + H LEU 93 far 0 100 0 - 6.5-8.9 HB2 PRO 109 + H LEU 93 far 0 71 0 - 6.7-9.6 HB2 PRO 109 + H LEU 393 far 0 71 0 - 8.2-12.0 HB VAL 104 + H LEU 393 far 0 100 0 - 8.6-13.1 HB2 LEU 65 + H LEU 393 far 0 85 0 - 9.5-12.2 HB3 GLN 101 + H LEU 393 far 0 92 0 - 9.7-14.9 HB3 PRO 98 + H LEU 93 far 0 76 0 - 9.8-12.6 Violated in 20 structures by 2.42 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.97: HB3 LEU 93 + H LEU 93 OK 97 100 98 100 2.1-3.6 3282=84, 3.1/767=56, 3.0/2718=43, 3.1/3300=41...(16) HG LEU 62 - H LEU 393 far 2 60 3 - 1.5-6.9 HG LEU 62 - H LEU 93 far 0 60 0 - 4.0-7.0 HB3 LEU 93 - H LEU 393 far 0 100 0 - 4.9-11.7 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.0-8.9 HB3 LEU 45 - H LEU 93 far 0 68 0 - 9.3-11.6 HB3 LEU 65 - H LEU 393 far 0 92 0 - 9.9-11.9 HB3 LEU 86 - H LEU 93 far 0 68 0 - 9.9-13.4 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): 1 out of 12 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 1.8-4.6 3300=96, 2.1/767=93, 3.1/765=76, 2.1/2718=75...(20) QG1 VAL 88 - H LEU 93 far 9 90 10 - 4.3-6.5 HB3 LEU 96 - H LEU 93 far 2 100 3 - 3.7-7.9 QG1 VAL 88 - H LEU 393 far 0 90 0 - 5.8-7.9 QD1 LEU 118 - H LEU 93 far 0 98 0 - 5.9-8.6 QD1 LEU 93 - H LEU 393 far 0 96 0 - 6.1-10.9 HB3 LEU 96 - H LEU 393 far 0 100 0 - 6.3-12.1 QD2 LEU 118 - H LEU 393 far 0 99 0 - 6.9-9.9 QD1 LEU 118 - H LEU 393 far 0 98 0 - 7.1-11.5 QD2 LEU 118 - H LEU 93 far 0 99 0 - 7.2-9.8 QG2 ILE 100 - H LEU 393 far 0 76 0 - 8.7-12.3 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.5-11.3 Violated in 1 structures by 0.01 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 1 out of 4 assignments used, quality = 0.83: QD2 LEU 93 + H LEU 93 OK 83 85 98 100 1.5-3.5 3294=55, 881/2.9=50, 3.1/765=49, 2.1/2718=45...(18) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.0-6.6 QD2 LEU 93 - H LEU 393 far 0 85 0 - 5.2-10.0 QD1 LEU 65 - H LEU 393 far 0 71 0 - 6.0-7.7 Violated in 2 structures by 0.02 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + H LEU 93 far 13 85 15 - 4.0-5.8 QD1 LEU 96 + H LEU 393 far 0 85 0 - 5.3-9.2 Violated in 20 structures by 0.68 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H PHE 350 lone 0 73 30 2 2.7-6.1 HA PHE 50 - H PHE 350 far 0 100 0 - 4.3-9.4 HA GLN 64 - H PHE 50 far 0 73 0 - 4.6-9.7 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 97 3.1-3.6 3.6/141=76, 1997=57, 6.0/773=34, 3.4/777=33...(7) HA ARG 48 - H PHE 350 far 0 90 0 - 5.3-8.8 HD3 PRO 98 - H PHE 50 far 0 92 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 46 + H PHE 50 far 0 83 0 - 5.3-6.4 HA PHE 92 + H PHE 50 far 0 99 0 - 6.2-8.6 Violated in 20 structures by 1.68 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.96: HB2 PHE 50 + H PHE 50 OK 96 100 100 96 2.2-2.9 1.8/775=68, 2021=67, 781/4.5=23, 2014/779=21...(8) HB2 PHE 47 - H PHE 50 far 0 97 0 - 3.9-5.2 HB2 PHE 50 - H PHE 350 far 0 100 0 - 5.5-9.0 HB2 PHE 47 - H PHE 350 far 0 97 0 - 5.9-9.7 QD ARG 46 - H PHE 50 far 0 98 0 - 7.2-9.0 HD3 PRO 97 - H PHE 50 far 0 65 0 - 9.9-13.4 Violated in 2 structures by 0.02 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 100 3.4-4.1 4.4=96, 760/141=70, 6.0/770=29, 7.2/772=22...(6) HB2 CYS 49 - H PHE 350 far 0 100 0 - 6.4-12.4 HD2 ARG 66 - H PHE 350 far 0 97 0 - 6.8-11.2 HD2 ARG 66 - H PHE 50 far 0 97 0 - 8.0-14.7 HB3 PHE 92 - H PHE 50 far 0 65 0 - 8.3-10.9 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.66 A increased from 4.39 A): 1 out of 6 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.2-4.6 4.4=100 QD ARG 48 - H PHE 350 far 8 85 10 - 3.3-8.0 QD ARG 48 - H PHE 50 far 8 85 10 - 4.2-6.5 HB3 HIS 51 - H PHE 50 far 2 93 3 - 4.8-6.6 HB3 HIS 51 - H PHE 350 far 0 93 0 - 5.2-10.7 HB3 CYS 49 - H PHE 350 far 0 76 0 - 7.8-13.7 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 4 assignments used, quality = 0.93: HB3 PHE 50 + H PHE 50 OK 93 99 98 96 2.1-3.0 1.8/772=72, 2017=69, 2011/779=26, ~81=22...(7) HB3 PHE 50 - H PHE 350 far 0 99 0 - 5.6-9.7 HB2 CYS 69 - H PHE 50 far 0 83 0 - 7.9-12.1 HD3 ARG 44 - H PHE 50 far 0 95 0 - 8.7-12.1 Violated in 3 structures by 0.04 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 91 + H PHE 50 far 2 100 3 - 3.5-7.3 QB ARG 66 + H PHE 350 far 0 71 0 - 6.9-10.1 HG2 GLN 91 + H PHE 350 far 0 100 0 - 7.1-12.3 QB ARG 66 + H PHE 50 far 0 71 0 - 9.1-11.3 Violated in 19 structures by 1.17 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.49 A increased from 4.39 A): 2 out of 8 assignments used, quality = 1.00: QG ARG 48 + H PHE 50 OK 100 100 100 100 3.9-5.4 4.3/141=84, 3.4/770=79, 6.5/773=45, 7.2=44...(7) QB ALA 95 + H PHE 50 OK 40 100 40 100 4.2-6.3 278/4.5=84, 1714/772=78, 2008/775=77, 1711/779=73...(7) QG ARG 48 - H PHE 350 far 5 100 5 - 3.7-8.8 QG ARG 66 - H PHE 350 far 0 68 0 - 6.6-9.0 QB ALA 95 - H PHE 350 far 0 100 0 - 6.7-9.1 HG LEU 45 - H PHE 50 far 0 100 0 - 6.7-10.0 QG ARG 66 - H PHE 50 far 0 68 0 - 8.4-12.1 QB ALA 43 - H PHE 50 far 0 99 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + H PHE 50 far 17 100 18 - 4.2-6.2 QD1 LEU 68 + H PHE 350 far 0 100 0 - 5.4-9.4 Violated in 20 structures by 0.77 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.34: QD2 LEU 65 + H PHE 50 OK 34 100 35 96 3.4-5.5 2011/775=56, 2035/3.0=51, 2014/772=48, 2403/4.5=48...(7) QD2 LEU 65 - H PHE 350 far 0 100 0 - 5.7-9.1 HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.1-11.9 HG2 ARG 44 - H PHE 350 far 0 100 0 - 10.0-15.1 Violated in 9 structures by 0.27 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 2.3-4.0 3.0/796=86, 4.6=86, 2.5/75=72, 772/4.5=55...(11) HB2 PHE 50 - H HIS 351 far 0 100 0 - 5.2-9.6 HB2 PHE 47 - H HIS 51 far 0 89 0 - 5.9-8.2 HD3 PRO 97 - H HIS 51 far 0 83 0 - 9.3-11.7 HB2 PHE 47 - H HIS 351 far 0 89 0 - 9.5-11.8 QD ARG 46 - H HIS 51 far 0 100 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.80: HB2 HIS 51 + H HIS 51 OK 80 99 83 97 2.7-4.1 2057=80, 1.8/2055=65, 2041/796=27, 4.0/320=25...(7) HB2 HIS 51 - H HIS 351 far 2 99 3 - 3.9-10.0 Violated in 1 structures by 0.02 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.94: HB3 HIS 51 + H HIS 51 OK 94 95 100 99 2.3-3.7 4.0=99 HB3 HIS 51 - H HIS 351 far 5 95 5 - 3.8-8.6 HB3 CYS 49 - H HIS 51 far 0 100 0 - 6.3-8.0 HB3 CYS 49 - H HIS 351 far 0 100 0 - 7.5-11.8 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 2 assignments used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 1.6-3.8 4.6=100 HB3 PHE 50 - H HIS 351 far 0 99 0 - 5.0-8.9 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.39: HB2 GLN 64 + H HIS 51 OK 39 97 48 84 2.8-5.7 275/75=61, 264/76=38, 160/3.6=15, 4.6/143=13 HB2 GLN 64 - H HIS 351 far 0 97 0 - 5.5-8.7 HG3 GLU 67 - H HIS 51 far 0 85 0 - 9.0-11.4 QG GLU 54 - H HIS 51 far 0 98 0 - 9.3-11.3 Violated in 2 structures by 0.03 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 2 out of 7 assignments used, quality = 0.66: QB ALA 95 + H HIS 51 OK 47 100 48 99 3.7-5.9 278/75=76, 1714/4.6=56, 2008/4.6=54, 1713/6.1=32...(9) QB ALA 95 + H HIS 351 OK 37 100 38 98 4.4-7.2 8165/4.5=76, 2051/2057=56, 8164/6.5=43, 8175/6.8=38...(8) QG ARG 48 - H HIS 351 far 7 99 8 - 4.3-9.1 QG ARG 48 - H HIS 51 far 0 99 0 - 7.5-9.5 QG ARG 66 - H HIS 51 far 0 85 0 - 8.4-12.1 QG ARG 66 - H HIS 351 far 0 85 0 - 8.8-11.7 HG LEU 45 - H HIS 51 far 0 100 0 - 10.0-14.4 Violated in 4 structures by 0.05 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 HA TYR 52 - H TYR 352 far 10 100 10 - 3.0-5.8 HD2 PRO 58 - H TYR 352 far 0 100 0 - 6.0-10.0 HD2 PRO 58 - H TYR 52 far 0 100 0 - 7.0-10.1 HA GLN 64 - H TYR 352 far 0 73 0 - 7.5-10.2 HA ALA 63 - H TYR 352 far 0 100 0 - 7.9-11.3 HA GLN 64 - H TYR 52 far 0 73 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 0 out of 12 assignments used, quality = 0.00: HD2 PRO 97 + H TYR 52 far 0 100 0 - 5.5-7.3 HD3 PRO 58 + H TYR 352 far 0 100 0 - 5.9-9.5 HA GLU 54 + H TYR 52 far 0 92 0 - 6.6-7.9 HD3 PRO 58 + H TYR 52 far 0 100 0 - 6.9-9.2 HD2 PRO 97 + H TYR 352 far 0 100 0 - 7.3-11.5 HA3 GLY 94 + H TYR 52 far 0 63 0 - 7.4-11.1 HA3 GLY 94 + H TYR 352 far 0 63 0 - 7.4-14.3 HD3 PRO 98 + H TYR 52 far 0 85 0 - 7.8-10.4 HA GLU 54 + H TYR 352 far 0 92 0 - 8.2-10.5 HA ARG 48 + H TYR 52 far 0 87 0 - 8.3-10.4 HD3 PRO 98 + H TYR 352 far 0 85 0 - 8.6-14.1 HA ARG 48 + H TYR 352 far 0 87 0 - 9.6-11.5 Violated in 19 structures by 0.40 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.58 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 1.7-4.4 4.3=100 HB2 HIS 51 - H TYR 352 far 12 96 13 - 1.8-8.6 Violated in 0 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.96: QB TYR 52 + H TYR 52 OK 96 100 100 96 2.1-2.7 3.4=89, 2.1/149=43, 5.2/151=23, ~41=20...(6) QB TYR 52 - H TYR 352 far 5 100 5 - 2.9-7.3 HB2 ASP 120 - H TYR 52 far 0 85 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 95 + H TYR 52 far 12 100 13 - 2.1-5.6 QB ALA 95 + H TYR 352 far 2 100 3 - 2.6-7.7 QG ARG 48 + H TYR 352 far 0 99 0 - 8.0-12.1 QG ARG 48 + H TYR 52 far 0 99 0 - 8.4-11.6 QG ARG 66 + H TYR 352 far 0 85 0 - 9.8-13.4 Violated in 19 structures by 1.15 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 96 + H TYR 52 far 2 97 3 - 5.4-9.7 HG2 GLN 91 + H TYR 52 far 0 71 0 - 7.0-12.3 HG LEU 96 + H TYR 352 far 0 97 0 - 8.3-12.1 HG2 GLN 91 + H TYR 352 far 0 71 0 - 8.8-14.2 Violated in 19 structures by 2.46 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 1 out of 7 assignments used, quality = 0.43: HB3 GLU 60 + H TYR 352 OK 43 90 50 96 1.0-3.9 1.8/2253=72, 2044/4.6=62, 2049/4.6=60 HB3 GLU 60 - H TYR 52 lone 1 90 48 2 4.3-7.7 HB3 PRO 97 - H TYR 52 far 0 93 0 - 6.2-8.8 QB GLU 54 - H TYR 52 far 0 100 0 - 6.9-8.4 HB3 PRO 97 - H TYR 352 far 0 93 0 - 7.7-11.6 QB GLU 54 - H TYR 352 far 0 100 0 - 7.9-11.0 HG LEU 93 - H TYR 52 far 0 73 0 - 9.8-15.6 Violated in 0 structures by 0.00 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 - 6.4-10.4 HG3 PRO 58 + H TYR 52 far 0 76 0 - 8.0-10.6 Violated in 20 structures by 2.63 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 4 assignments used, quality = 0.91: HA PHE 50 + H HIS 51 OK 91 100 100 91 2.3-2.5 2029=71, 81/75=29, 3.0/781=26, 2038/2055=18...(7) HA GLN 64 - H HIS 51 far 0 73 0 - 5.2-8.0 HA PHE 50 - H HIS 351 far 0 100 0 - 5.9-10.2 HA GLN 64 - H HIS 351 far 0 73 0 - 6.0-8.3 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.50 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.49: QE PHE 50 + H GLU 53 OK 49 100 50 98 4.3-6.5 72/3.6=90, 262/4.0=72, 76/7.4=27 QE PHE 50 - H GLU 353 far 0 100 0 - 6.4-10.2 Violated in 13 structures by 0.42 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.3-2.9 3.0=100 HA THR 56 - H GLU 53 far 6 78 8 - 3.7-6.0 HA GLU 53 - H GLU 353 far 5 100 5 - 3.5-10.0 HA THR 56 - H GLU 353 far 2 78 3 - 3.8-5.8 HA2 GLY 57 - H GLU 53 far 2 76 3 - 4.1-6.0 HA2 GLY 57 - H GLU 353 far 0 76 0 - 4.8-8.9 HA GLU 60 - H GLU 353 far 0 99 0 - 5.5-8.5 HA GLU 60 - H GLU 53 far 0 99 0 - 5.7-8.4 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 4 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 3.7/61=38, 2084/2093=34, 6.1/803=16...(7) HA TYR 52 - H GLU 353 far 0 100 0 - 4.5-9.6 HD2 PRO 58 - H GLU 53 far 0 96 0 - 6.5-7.8 HD2 PRO 58 - H GLU 353 far 0 96 0 - 6.7-11.2 Violated in 1 structures by 0.01 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.2-4.0 4.0=100 QB TYR 52 - H GLU 353 far 7 99 8 - 1.9-7.5 HB2 ASP 120 - H GLU 53 far 0 96 0 - 7.7-11.4 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 4 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.5-2.6 2093=100, 2.5/803=69, 2.5/802=65, 2084/2073=53...(13) QG GLU 53 - H GLU 353 far 7 100 8 - 3.8-10.1 HB3 GLN 64 - H GLU 53 far 0 90 0 - 8.8-11.8 HB3 GLN 64 - H GLU 353 far 0 90 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.2-3.8 4.0=100 HB2 GLU 53 - H GLU 353 far 0 100 0 - 5.6-12.6 QB ARG 123 - H GLU 53 far 0 100 0 - 8.1-10.4 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.2-3.5 4.0=87, 2.5/2093=73, 1.8/802=70, 6.1/2073=25...(10) HB3 GLU 53 - H GLU 353 far 0 97 0 - 4.6-11.5 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.0-10.5 HB ILE 100 - H GLU 53 far 0 93 0 - 9.5-13.1 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 = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.2-3.2 1.8/1494=65, 1496=52, 4.3/597=30, 3957/806=22...(10) QB TYR 52 - H ASP 120 far 0 99 0 - 7.5-11.1 HB2 ASP 120 - H ASP 420 far 0 68 0 - 9.3-12.2 Violated in 2 structures by 0.01 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 0 out of 10 assignments used, quality = 0.00: HB VAL 119 + H ASP 120 poor 20 100 20 - 2.3-4.2 HG2 PRO 58 + H ASP 120 far 2 96 3 - 3.5-4.7 HG2 PRO 58 + H ASP 420 far 0 96 0 - 6.1-9.6 HG2 PRO 97 + H ASP 120 far 0 97 0 - 6.2-10.2 QB GLN 107 + H ASP 120 far 0 68 0 - 6.7-8.6 HB VAL 119 + H ASP 420 far 0 100 0 - 7.1-10.9 HG2 PRO 97 + H ASP 420 far 0 97 0 - 7.2-12.0 QG GLU 54 + H ASP 120 far 0 98 0 - 8.1-11.9 QB GLN 107 + H ASP 420 far 0 68 0 - 8.5-12.4 HG3 GLU 114 + H ASP 120 far 0 100 0 - 8.9-10.4 Violated in 19 structures by 0.48 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 1.7-2.7 3981=82, 2.1/807=64, 3979/599=54, 2.1/3968=53...(13) QG2 VAL 119 - H ASP 420 far 0 100 0 - 6.8-8.8 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 2 assignments used, quality = 0.97: QG1 VAL 119 + H ASP 120 OK 97 100 98 100 2.3-4.0 3970=94, 2.1/806=76, 3969/599=70, 3958/3.6=63...(14) QG1 VAL 119 - H ASP 420 far 0 100 0 - 5.9-8.3 Violated in 4 structures by 0.04 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.95: QB GLU 54 + H ALA 55 OK 95 100 100 96 2.3-3.5 4.0=79, 2115/2.9=40, 5.8/810=21, 6.3/153=20...(8) HB3 PRO 97 - H ALA 355 far 8 81 10 - 2.3-9.3 QB GLU 54 - H ALA 355 far 0 100 0 - 4.3-8.9 HB3 PRO 97 - H ALA 55 far 0 81 0 - 7.0-10.9 HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.2-8.8 HB3 GLU 60 - H ALA 355 far 0 98 0 - 7.9-11.5 HB3 PRO 98 - H ALA 355 far 0 71 0 - 8.7-15.0 Violated in 4 structures by 0.02 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.56 A increased from 3.65 A): 1 out of 9 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.4-4.6 4.4=100 HG2 PRO 97 - H ALA 355 far 5 100 5 - 3.4-12.0 QG GLU 54 - H ALA 355 lone 3 92 28 12 4.1-6.8 ~2113=7, ~2115=3, ~2117=2 HG2 PRO 97 - H ALA 55 far 0 100 0 - 6.6-10.9 HG2 PRO 58 - H ALA 355 far 0 87 0 - 8.8-13.9 HB VAL 119 - H ALA 355 far 0 98 0 - 9.1-14.8 QG GLU 125 - H ALA 55 far 0 71 0 - 9.5-15.7 HB VAL 119 - H ALA 55 far 0 98 0 - 9.7-12.6 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.9-10.7 Violated in 3 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.71: HB3 GLU 53 + H ALA 55 OK 71 73 98 99 3.7-4.5 ~1709=55, ~2077=46, ~1710=45, 5.8/808=40...(11) HG2 ARG 123 - H ALA 55 far 0 99 0 - 5.2-8.6 HB3 GLU 53 - H ALA 355 far 0 73 0 - 6.3-10.3 HB3 ARG 124 - H ALA 55 far 0 90 0 - 7.2-14.1 HG2 ARG 123 - H ALA 355 far 0 99 0 - 7.9-15.6 HB ILE 100 - H ALA 355 far 0 100 0 - 8.3-15.4 HB ILE 100 - H ALA 55 far 0 100 0 - 8.9-13.5 Violated in 4 structures by 0.05 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.4 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 3.9-9.7 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.32 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.81: QG2 THR 56 + H ALA 55 OK 81 83 98 100 3.0-5.6 4.0/153=78, ~8150=53, 6.6=51, ~2106=47...(15) QG2 THR 56 - H ALA 355 far 4 83 5 - 5.1-8.9 Violated in 2 structures by 0.02 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.5-4.8 2186=96, 3.6/153=75, 5.0/1707=59, 2117/3.6=52...(12) HD2 PRO 97 - H THR 356 poor 17 87 35 56 2.7-9.6 3428/4.6=41, 1764/4.0=8, 3426/63=7, 2085/2091=7 HA GLU 54 - H THR 356 far 7 100 8 - 3.4-8.5 HD3 PRO 58 - H THR 356 far 6 81 8 - 4.5-10.6 HD2 PRO 97 - H THR 56 far 0 87 0 - 6.1-9.3 HD3 PRO 98 - H THR 356 far 0 100 0 - 6.1-11.7 HD3 PRO 58 - H THR 56 far 0 81 0 - 6.4-7.2 HD2 PRO 126 - H THR 56 far 0 93 0 - 7.9-19.0 QA GLY 128 - H THR 56 far 0 100 0 - 9.7-23.1 Violated in 0 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H THR 56 OK 100 100 100 100 1.5-2.9 2091=94, 2.5/815=64, 2077/1707=62, 2078/818=54...(12) QG GLU 53 - H THR 356 far 0 100 0 - 4.9-8.7 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 8 assignments used, quality = 0.87: HB2 GLU 53 + H THR 56 OK 87 95 93 100 2.1-4.0 2.5/814=71, 2096=67, 1.8/816=64, 2582/818=53...(13) HB2 GLU 53 - H THR 356 far 0 95 0 - 5.0-9.5 QB ARG 123 - H THR 56 far 0 95 0 - 5.4-8.1 HB3 GLU 60 - H THR 56 far 0 87 0 - 5.5-6.9 HB3 GLU 60 - H THR 356 far 0 87 0 - 6.6-10.3 QB ARG 123 - H THR 356 far 0 95 0 - 7.6-14.7 HB3 PRO 98 - H THR 356 far 0 100 0 - 9.0-14.2 HB3 PRO 126 - H THR 56 far 0 100 0 - 9.7-21.0 Violated in 4 structures by 0.09 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 5 assignments used, quality = 0.92: HB3 GLU 53 + H THR 56 OK 92 100 93 100 3.7-4.8 1.8/815=90, 2.5/814=83, 2094=83, 2081/818=52...(13) HB3 GLU 53 - H THR 356 far 2 100 3 - 5.1-8.6 HB3 ARG 124 - H THR 56 far 0 97 0 - 6.8-14.3 HB ILE 100 - H THR 56 far 0 65 0 - 7.9-12.7 HB ILE 100 - H THR 356 far 0 65 0 - 8.0-13.9 Violated in 3 structures by 0.11 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.3-3.4 1707=99, 2.9/153=49, 2106/3.0=42, 2077/814=38...(11) QB ALA 55 - H THR 356 far 0 99 0 - 4.7-10.4 Violated in 1 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.7-3.7 4.0=84, 704/3.0=67, 2.1/2119=60, 2078/814=40...(15) QG2 THR 56 - H THR 356 far 0 99 0 - 4.3-9.0 Violated in 0 structures by 0.00 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 2 out of 6 assignments used, quality = 0.89: HB THR 56 + H GLY 57 OK 67 97 70 98 2.2-4.0 2.1/827=60, 4.4=56, 112/3.6=55, 2119/4.6=32...(10) HA THR 56 + H GLY 57 OK 65 65 100 100 3.1-3.5 3.6=100 HA ALA 55 - H GLY 57 far 12 100 13 - 3.0-4.9 HB THR 56 - H GLY 357 far 7 97 8 - 3.5-10.1 HA THR 56 - H GLY 357 far 5 65 8 - 2.0-8.1 HA ALA 55 - H GLY 357 far 0 100 0 - 6.4-11.2 Violated in 0 structures by 0.00 A. Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 7 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.8 2.9=100 HA2 GLY 57 - H GLY 357 far 0 97 0 - 3.6-8.9 HA GLU 53 - H GLY 57 far 0 93 0 - 4.2-5.2 HA GLU 53 - H GLY 357 far 0 93 0 - 4.6-7.2 HA GLU 60 - H GLY 57 far 0 100 0 - 6.2-7.6 HA GLU 60 - H GLY 357 far 0 100 0 - 7.2-10.7 HA ALA 117 - H GLY 57 far 0 78 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 4.88 A increased from 3.90 A): 3 out of 8 assignments used, quality = 1.00: HD3 PRO 58 + H GLY 57 OK 93 93 100 100 4.7-5.0 4.8=100 HA GLU 54 + H GLY 57 OK 92 100 93 100 3.2-3.9 2185=96, 2186/4.6=49, 5.0/8151=37, 2183/400=36...(10) HD2 PRO 97 + H GLY 357 OK 40 97 43 97 1.5-7.2 3428=82, 2.3/825=76, 3423/400=10, 1764/4.3=7...(9) HD3 PRO 58 - H GLY 357 far 14 93 15 - 2.7-8.5 HD2 PRO 97 - H GLY 57 far 10 97 10 - 4.8-8.3 HA GLU 54 - H GLY 357 far 2 100 3 - 4.9-8.5 HD3 PRO 98 - H GLY 357 far 0 99 0 - 5.3-9.8 HD2 PRO 126 - H GLY 57 far 0 99 0 - 7.1-17.9 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 0 out of 11 assignments used, quality = 0.00: HB2 GLU 53 + H GLY 57 far 9 68 13 - 4.1-5.1 HB3 GLU 60 + H GLY 57 far 7 100 8 - 4.4-6.8 QB GLU 54 + H GLY 57 far 0 87 0 - 4.6-5.3 QB ARG 123 + H GLY 57 far 0 68 0 - 4.7-7.4 HB3 GLU 60 + H GLY 357 far 0 100 0 - 5.6-9.7 QB GLU 54 + H GLY 357 far 0 87 0 - 5.8-9.2 HB2 GLU 53 + H GLY 357 far 0 68 0 - 7.1-9.8 QB ARG 123 + H GLY 357 far 0 68 0 - 7.6-13.8 HG LEU 93 + H GLY 357 far 0 100 0 - 7.7-17.7 HB3 PRO 98 + H GLY 357 far 0 97 0 - 8.0-12.5 HB3 PRO 126 + H GLY 57 far 0 87 0 - 9.6-20.1 Violated in 17 structures by 0.33 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.90: QG GLU 53 + H GLY 57 OK 90 98 95 97 3.1-3.9 2078/827=51, 2103/4.4=45, 2091/4.6=41, 1710/8151=32...(9) HB2 GLU 60 - H GLY 57 poor 18 87 25 85 3.7-5.6 3.0/824=50, 2236/827=46, 4.1/398=33, 2107/3.6=17 HB2 GLU 60 - H GLY 357 far 0 87 0 - 5.1-10.3 QG GLU 53 - H GLY 357 far 0 98 0 - 5.2-8.9 HB3 GLN 64 - H GLY 57 far 0 100 0 - 9.8-13.6 Violated in 5 structures by 0.09 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.36: HG3 GLU 60 + H GLY 57 OK 36 99 38 96 3.0-6.5 2229/827=67, 2105/4.4=52, 2108/3.6=46, 2239/398=41 HG3 GLU 60 - H GLY 357 far 2 99 3 - 4.0-10.6 QG GLU 99 - H GLY 357 far 0 76 0 - 5.2-10.4 QG GLU 99 - H GLY 57 far 0 76 0 - 7.1-10.4 HG2 GLN 101 - H GLY 357 far 0 95 0 - 7.2-11.7 HG2 GLN 101 - H GLY 57 far 0 95 0 - 8.8-13.1 Violated in 13 structures by 0.37 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.21: HG2 PRO 97 + H GLY 357 OK 21 100 30 69 3.7-9.2 2.3/3428=64, 3429/400=9, 1748/3350=4 QG GLU 54 - H GLY 357 far 6 78 8 - 4.5-7.3 QG GLU 54 - H GLY 57 far 2 78 3 - 5.0-5.6 HG2 PRO 58 - H GLY 357 far 0 71 0 - 5.3-10.6 HG2 PRO 97 - H GLY 57 far 0 100 0 - 5.6-9.5 HB VAL 119 - H GLY 57 far 0 90 0 - 6.5-9.7 HB VAL 119 - H GLY 357 far 0 90 0 - 6.6-12.1 HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.8-6.8 QG GLU 125 - H GLY 57 far 0 87 0 - 8.2-14.5 HB2 GLN 64 - H GLY 57 far 0 100 0 - 9.7-12.4 Violated in 20 structures by 10.48 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H GLY 57 far 7 99 8 - 3.9-4.9 QB ALA 55 + H GLY 357 far 0 99 0 - 4.6-10.5 Violated in 19 structures by 0.92 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 1.4-3.4 4.1=90, 704/3.6=61, 2.1/2118=41, 1773/4.6=40...(15) QG2 THR 56 - H GLY 357 far 7 99 8 - 2.9-8.2 Violated in 1 structures by 0.01 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.75 A increased from 3.53 A): 1 out of 7 assignments used, quality = 0.79: HG2 GLN 59 + HE22 GLN 59 OK 79 85 93 100 2.1-3.5 3.5=100 HG2 GLN 59 - HE22 GLN 359 poor 20 85 35 67 1.7-6.5 829/1.7=14, 2221=13, 3.7/867=12, 2.5/854=10...(17) HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 4.6-9.3 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 6.2-11.9 HG3 GLN 64 - HE22 GLN 359 far 0 100 0 - 7.7-14.5 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 9.2-13.0 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 9.3-12.2 Violated in 6 structures by 0.08 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.02 A increased from 3.39 A): 2 out of 7 assignments used, quality = 0.88: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.1-4.0 3.5=100 HG2 GLN 59 + HE21 GLN 359 OK 21 85 35 72 1.9-7.1 828/1.7=17, 2222=17, 4.9/163=10, 2.5/848=9...(15) HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 5.2-10.8 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 6.9-12.2 HG3 GLN 64 - HE21 GLN 359 far 0 100 0 - 8.4-13.3 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 8.6-14.2 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 9.2-12.4 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 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.6-2.8 3.0=100 HA2 GLY 57 - H GLU 60 far 0 76 0 - 3.9-5.4 HA GLU 60 - H GLU 360 far 0 99 0 - 5.0-7.5 HA THR 56 - H GLU 60 far 0 78 0 - 5.1-6.1 HA ALA 117 - H GLU 60 far 0 97 0 - 5.7-7.5 HA2 GLY 57 - H GLU 360 far 0 76 0 - 5.8-7.7 HA GLU 53 - H GLU 360 far 0 100 0 - 6.2-9.0 HA THR 56 - H GLU 360 far 0 78 0 - 6.4-10.2 HA GLU 53 - H GLU 60 far 0 100 0 - 7.4-9.6 HA ALA 117 - H GLU 360 far 0 97 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 10 assignments used, quality = 0.21: HA2 GLY 57 + H GLN 59 OK 21 89 25 97 4.0-5.1 1.8/170=64, 3.7/834=48, 2147/832=46, 5.6/836=34...(8) HA2 GLY 57 - H GLN 359 far 7 89 8 - 4.2-8.2 HA ALA 117 - H GLN 59 far 5 90 5 - 3.9-6.1 HA GLU 60 - H GLN 59 far 0 100 0 - 4.6-5.8 HA THR 56 - H GLN 59 far 0 63 0 - 5.4-8.4 HA GLU 60 - H GLN 359 far 0 100 0 - 6.1-8.7 HA THR 56 - H GLN 359 far 0 63 0 - 6.4-11.1 HA GLU 53 - H GLN 59 far 0 99 0 - 7.7-10.2 HA ALA 117 - H GLN 359 far 0 90 0 - 8.4-10.6 HA GLU 53 - H GLN 359 far 0 99 0 - 8.6-12.2 Violated in 20 structures by 1.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.49 A increased from 3.78 A): 1 out of 9 assignments used, quality = 0.97: HD2 PRO 58 + H GLN 59 OK 97 100 98 100 2.7-3.8 2.3/836=92, 1.8/834=82, 2181=72, 2147/831=61...(14) HD2 PRO 58 - H GLN 359 far 2 100 3 - 4.6-8.1 HA TYR 52 - H GLN 59 far 0 100 0 - 4.9-7.5 HA TYR 52 - H GLN 359 far 0 100 0 - 5.3-9.2 HA GLU 114 - H GLN 59 far 0 98 0 - 7.3-10.1 HA ALA 63 - H GLN 59 far 0 100 0 - 7.9-9.1 HA GLN 64 - H GLN 59 far 0 73 0 - 9.7-11.6 HA ALA 63 - H GLN 359 far 0 100 0 - 9.9-11.7 HA GLU 114 - H GLN 359 far 0 98 0 - 9.9-12.7 Violated in 1 structures by 0.04 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 11 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.3-2.6 2.9=100 HA GLN 59 - H GLN 359 far 0 100 0 - 4.4-6.3 HA PRO 112 - H GLN 59 far 0 83 0 - 5.1-9.0 HA PRO 112 - H GLN 359 far 0 83 0 - 5.8-9.9 HA GLN 91 - H GLN 359 far 0 97 0 - 6.4-10.1 HA LEU 89 - H GLN 359 far 0 73 0 - 6.6-12.2 HA ALA 115 - H GLN 359 far 0 76 0 - 7.6-10.5 QA GLY 121 - H GLN 59 far 0 89 0 - 7.6-8.8 HA ALA 115 - H GLN 59 far 0 76 0 - 7.7-9.5 HA LEU 89 - H GLN 59 far 0 73 0 - 8.7-11.5 QA GLY 127 - H GLN 59 far 0 99 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.32 A increased from 4.06 A): 1 out of 16 assignments used, quality = 0.97: HD3 PRO 58 + H GLN 59 OK 97 100 98 100 3.0-4.5 2.3/836=88, 1.8/832=73, 3.7/831=57, 3.7/170=50...(20) HD3 PRO 58 - H GLN 359 far 17 100 18 - 3.5-7.5 HD2 PRO 97 - H GLN 359 far 7 100 8 - 4.1-8.1 HA3 GLY 94 - H GLN 359 far 2 63 3 - 3.6-8.1 HD2 PRO 97 - H GLN 59 far 0 100 0 - 4.8-8.9 HA GLU 113 - H GLN 59 far 0 87 0 - 4.8-8.0 HD2 PRO 126 - H GLN 59 far 0 99 0 - 6.6-19.4 HA GLU 54 - H GLN 59 far 0 92 0 - 7.1-9.2 HA GLU 113 - H GLN 359 far 0 87 0 - 7.5-10.4 HD3 PRO 98 - H GLN 359 far 0 85 0 - 7.6-11.9 HA VAL 104 - H GLN 59 far 0 85 0 - 8.0-10.8 HA VAL 104 - H GLN 359 far 0 85 0 - 8.3-12.3 HA GLU 54 - H GLN 359 far 0 92 0 - 8.5-12.5 HD3 PRO 112 - H GLN 359 far 0 97 0 - 8.6-13.3 HD3 PRO 112 - H GLN 59 far 0 97 0 - 8.7-12.3 HA3 GLY 94 - H GLN 59 far 0 63 0 - 9.3-11.9 Violated in 5 structures by 0.07 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.45: HG2 GLN 59 + H GLN 59 OK 45 87 55 93 2.0-3.7 2.5/837=54, 1.8/2219=45, 4.9=34, 3.5/165=21...(13) HG2 GLN 59 - H GLN 359 poor 19 87 30 74 2.2-5.3 2.5/2211=17, 2206/8135=14, 2204/3.0=12, 3.5/163=10...(19) HG2 GLU 113 - H GLN 59 far 0 85 0 - 5.8-10.2 HG2 GLU 113 - H GLN 359 far 0 85 0 - 8.1-11.9 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.3-9.9 QB GLU 90 - H GLN 359 far 0 95 0 - 8.5-12.5 HG3 GLN 64 - H GLN 359 far 0 100 0 - 9.4-12.7 Violated in 20 structures by 0.83 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.51: HG2 PRO 58 + H GLN 59 OK 51 60 95 89 1.7-4.2 2.3/834=43, 2.3/832=40, 5.0=31, 1.8/2166=29...(8) HG2 PRO 58 - H GLN 359 far 2 60 3 - 3.6-6.3 HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.0-10.6 HG3 GLU 113 - H GLN 359 far 0 99 0 - 8.9-13.0 Violated in 1 structures by 0.06 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 2 out of 18 assignments used, quality = 0.92: QB GLN 59 + H GLN 59 OK 89 95 98 96 2.2-3.0 3.2=76, 2.5/835=31, 2.5/2219=28, 2212/4.7=17...(16) QB GLN 59 + H GLN 359 OK 26 95 38 72 2.2-3.8 8137/8135=23, 2211=17, 2.5/835=14, 128/3.0=9...(17) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.3-6.1 HB2 PRO 112 - H GLN 59 far 0 71 0 - 5.0-9.4 HB2 GLU 60 - H GLN 359 far 0 100 0 - 5.1-8.9 HG3 PRO 97 - H GLN 59 far 0 76 0 - 6.1-10.1 HG3 PRO 97 - H GLN 359 far 0 76 0 - 6.1-9.6 HB2 PRO 112 - H GLN 359 far 0 71 0 - 6.8-10.4 HB2 LEU 118 - H GLN 59 far 0 100 0 - 8.2-11.1 QB GLU 114 - H GLN 59 far 0 98 0 - 8.4-10.3 HB3 GLN 64 - H GLN 59 far 0 87 0 - 8.8-11.6 HG2 PRO 109 - H GLN 59 far 0 89 0 - 8.8-12.7 QB GLU 114 - H GLN 359 far 0 98 0 - 8.9-11.6 QG GLU 90 - H GLN 359 far 0 89 0 - 9.1-13.9 HG2 PRO 109 - H GLN 359 far 0 89 0 - 9.3-12.1 HB2 LEU 118 - H GLN 359 far 0 100 0 - 9.7-13.1 HB3 GLN 64 - H GLN 359 far 0 87 0 - 9.8-14.0 HG3 PRO 98 - H GLN 359 far 0 81 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 1 out of 9 assignments used, quality = 0.22: HB2 LEU 62 + H GLN 59 OK 22 100 23 100 3.3-6.3 2198/2.9=84, 3.0/839=66, 3.1/8308=66, 6.7/162=31...(16) HB2 LEU 62 - H GLN 359 far 0 100 0 - 5.5-9.8 HG3 ARG 123 - H GLN 59 far 0 100 0 - 6.8-9.8 HG LEU 89 - H GLN 359 far 0 78 0 - 8.1-15.4 HG3 PRO 109 - H GLN 359 far 0 100 0 - 8.6-13.1 HG3 PRO 109 - H GLN 59 far 0 100 0 - 9.4-12.7 HG LEU 89 - H GLN 59 far 0 78 0 - 9.4-14.8 HG3 ARG 123 - H GLN 359 far 0 100 0 - 9.7-13.2 HG3 ARG 103 - H GLN 59 far 0 97 0 - 9.8-14.2 Violated in 15 structures by 1.24 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.37: HG LEU 62 + H GLN 59 OK 37 99 38 100 4.6-6.7 2.1/8308=77, 3.0/838=67, ~2198=45, ~2196=35...(21) HG LEU 62 - H GLN 359 poor 20 99 20 - 4.4-9.1 QB ALA 115 - H GLN 359 far 7 99 8 - 4.9-7.8 QB ALA 115 - H GLN 59 far 0 99 0 - 5.6-7.7 Violated in 16 structures by 0.89 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + H GLN 59 OK 97 99 98 100 1.4-3.7 1621/836=61, 2138/3.9=54, 1619/8308=52, 8137/3.2=49...(22) QB ALA 116 + H GLN 359 OK 47 99 48 100 3.3-5.2 8135=99, 8137/3.2=26, 1622/4.9=17, 1619/842=15...(19) Violated in 1 structures by 0.01 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 2 out of 4 assignments used, quality = 0.63: QG2 VAL 119 + H GLN 59 OK 49 99 50 99 3.2-5.1 2140/3.9=71, 2131/3.9=67, 1758/834=43, 2145/832=32...(12) QG2 VAL 119 + H GLN 359 OK 28 99 35 80 4.5-6.6 2156/5.6=20, 8.6/8135=20, 2140/2176=17, 2131/2172=15...(12) HG LEU 65 - H GLN 359 far 0 100 0 - 7.2-10.2 HG LEU 65 - H GLN 59 far 0 100 0 - 7.9-10.8 Violated in 20 structures by 1.27 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 = 0.93: QD1 LEU 62 + H GLN 59 OK 86 98 88 100 2.8-5.2 2.1/839=89, 8308=81, 3.1/838=78, 2196/2.9=60...(29) QD1 LEU 62 + H GLN 359 OK 54 98 55 100 2.9-7.4 2.1/8218=97, 1619/8135=95, ~8214=73, 2196/3.0=32...(28) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 5.50 A increased from 4.41 A): 2 out of 12 assignments used, quality = 0.77: HD3 PRO 58 + HE21 GLN 59 OK 58 65 90 99 1.7-4.0 1.8/846=45, 3.7/845=44, 866/1.7=38, 3.0/848=35...(19) HD3 PRO 58 + HE21 GLN 359 OK 46 65 78 90 2.0-6.8 1.8/846=36, 866/1.7=25, ~2165=19, 5.6/163=17...(18) HA GLU 113 - HE21 GLN 59 poor 16 97 25 64 4.6-8.7 3842/850=51, 3837/852=18, 866/1.7=7 HA GLU 113 - HE21 GLN 359 far 12 97 13 - 4.9-11.1 HA3 GLY 94 - HE21 GLN 359 far 2 100 3 - 4.4-11.5 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 6.0-8.9 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 6.0-11.2 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 6.0-10.8 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 6.1-11.0 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 6.5-13.2 HA3 GLY 94 - HE21 GLN 59 far 0 100 0 - 8.1-12.5 HD3 PRO 112 - HE21 GLN 59 far 0 87 0 - 9.1-13.8 Violated in 1 structures by 0.01 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.87 A increased from 4.32 A): 4 out of 14 assignments used, quality = 0.99: HA GLN 59 + HE21 GLN 59 OK 94 97 98 99 2.3-5.0 5.5=68, 867/1.7=51, 2.9/165=45, 2197/850=35...(14) HA ALA 116 + HE21 GLN 59 OK 42 81 55 95 2.2-5.9 2.1/850=61, ~856=44, 3885/852=19, 3892/1.7=19...(12) HA GLN 59 + HE21 GLN 359 OK 42 97 45 95 2.9-6.0 2.9/163=23, 867/1.7=23, 1316/3.5=21, 129/3.5=21...(19) HA ALA 116 + HE21 GLN 359 OK 31 81 45 86 1.5-6.2 2.1/850=28, ~2206=21, ~856=21, ~2205=20...(13) HA ALA 115 - HE21 GLN 359 far 0 98 0 - 5.3-10.4 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 5.6-12.1 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.8-10.1 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 7.7-13.9 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 8.0-13.4 HA GLN 105 - HE21 GLN 59 far 0 63 0 - 9.0-14.1 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 9.2-13.2 HA LEU 65 - HE21 GLN 359 far 0 63 0 - 9.5-12.7 QA GLY 127 - HE21 GLN 59 far 0 78 0 - 9.7-18.2 QA GLY 106 - HE21 GLN 59 far 0 99 0 - 9.9-14.7 Violated in 1 structures by 0.01 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 2 out of 10 assignments used, quality = 0.52: HA2 GLY 57 + HE21 GLN 59 OK 38 97 48 83 1.9-5.6 831/165=38, 2147/846=29, 3.7/843=26, 2128=17...(7) HA ALA 117 + HE21 GLN 59 OK 23 78 38 78 3.9-5.9 868/1.7=56, 1624/850=45, 5.4/844=9 HA2 GLY 57 - HE21 GLN 359 far 12 97 13 - 3.3-7.9 HA GLU 60 - HE21 GLN 359 far 2 100 3 - 4.2-9.6 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 5.4-8.1 HA ALA 117 - HE21 GLN 359 far 0 78 0 - 5.8-9.9 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.3-8.8 HA GLU 53 - HE21 GLN 359 far 0 93 0 - 7.2-13.0 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 7.4-11.1 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.7-12.4 Violated in 18 structures by 1.02 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.50 A increased from 5.07 A): 2 out of 8 assignments used, quality = 0.93: HD2 PRO 58 + HE21 GLN 59 OK 81 100 83 99 1.2-3.5 2147/845=44, 832/165=41, 1.8/843=40, 3.0/848=35...(14) HD2 PRO 58 + HE21 GLN 359 OK 65 100 73 90 3.6-7.1 1.8/843=31, ~866=23, 832/163=21, ~2165=19...(16) HA TYR 52 - HE21 GLN 359 far 5 100 5 - 4.8-10.5 HA TYR 52 - HE21 GLN 59 far 2 100 3 - 5.0-8.8 HA GLU 114 - HE21 GLN 59 far 0 98 0 - 7.0-9.4 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 7.3-12.8 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 7.9-11.2 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 8.4-11.8 Violated in 3 structures by 0.08 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + HE21 GLN 359 far 14 83 18 - 2.9-9.0 QB TYR 52 + HE21 GLN 59 far 8 83 10 - 4.4-8.7 Violated in 20 structures by 3.57 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.40 A increased from 3.91 A): 4 out of 20 assignments used, quality = 0.99: HB3 PRO 58 + HE21 GLN 59 OK 93 99 98 96 2.8-4.5 2138/850=40, 3.9/165=31, 8254/1.7=25, 3.0/846=25...(19) QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.8-4.0 3.9=100 HB3 PRO 58 + HE21 GLN 359 OK 41 99 48 87 1.9-4.9 8257/1658=28, 3.0/846=20, 2138/850=18, 3.0/843=17...(17) QB GLN 59 + HE21 GLN 359 OK 36 63 63 91 3.4-4.9 3.2/163=18, 2.5/2222=16, ~867=14, 854/1.7=13...(25) HB2 PRO 112 - HE21 GLN 359 far 2 90 3 - 4.5-10.7 HG3 PRO 97 - HE21 GLN 59 far 2 87 3 - 4.0-10.1 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 5.3-11.1 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 5.4-15.3 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 5.9-11.0 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 6.2-11.2 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 6.4-11.0 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 6.6-17.3 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 6.7-11.7 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 7.2-11.2 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 7.7-13.0 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 8.1-12.4 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 8.3-13.6 QG PRO 126 - HE21 GLN 359 far 0 93 0 - 8.9-21.1 QB GLN 105 - HE21 GLN 59 far 0 95 0 - 9.4-13.2 HB2 GLU 125 - HE21 GLN 359 far 0 76 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 0 out of 6 assignments used, quality = 0.00: HB2 LEU 96 + HE21 GLN 359 far 10 98 10 - 2.9-8.0 HB2 LEU 96 + HE21 GLN 59 far 5 98 5 - 2.9-9.3 QB ALA 117 + HE21 GLN 59 far 0 95 0 - 5.0-6.4 QB ALA 117 + HE21 GLN 359 far 0 95 0 - 5.5-9.8 QB ALA 63 + HE21 GLN 59 far 0 93 0 - 5.9-8.5 QB ALA 63 + HE21 GLN 359 far 0 93 0 - 6.0-9.4 Violated in 20 structures by 1.12 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 4.17 A increased from 3.70 A): 2 out of 5 assignments used, quality = 0.97: QB ALA 116 + HE21 GLN 59 OK 95 99 98 99 1.4-3.8 1658=50, 856/1.7=50, 8137/3.9=40, 1622/3.5=38...(20) QB ALA 116 + HE21 GLN 359 OK 43 99 48 92 1.4-5.2 8135/163=27, 2206/3.5=25, 1622/3.5=24, 856/1.7=24...(17) QG2 THR 56 - HE21 GLN 59 far 3 63 5 - 3.9-7.4 QG2 THR 56 - HE21 GLN 359 far 2 63 3 - 2.1-9.0 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 7.6-12.0 Violated in 1 structures by 0.02 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 10 assignments used, quality = 0.00: HB3 LEU 96 - HE21 GLN 359 poor 20 87 23 - 3.8-6.3 QG2 ILE 100 - HE21 GLN 59 far 10 100 10 - 4.4-7.6 QD1 ILE 100 - HE21 GLN 359 far 8 78 10 - 4.4-7.3 QD1 ILE 100 - HE21 GLN 59 poor 7 78 43 21 3.0-5.9 3487/1.7=11, 3472/3350=5, 2731/2163=5 HB3 LEU 96 - HE21 GLN 59 far 7 87 8 - 3.0-8.6 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 5.5-9.3 QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 6.2-8.6 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.5-10.8 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 6.8-10.0 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 8.2-9.9 Violated in 20 structures by 1.59 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.64: QD1 LEU 62 + HE21 GLN 359 OK 41 90 48 94 2.3-6.7 2.1/853=44, 2207/3.5=28, 857/1.7=25, 1619/850=24...(18) QD1 LEU 62 + HE21 GLN 59 OK 39 90 45 97 1.4-6.4 1619/850=52, 2207/3.5=36, 857/1.7=34, 2208/3.5=32...(14) Violated in 7 structures by 0.21 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 2 out of 2 assignments used, quality = 0.50: QD2 LEU 62 + HE21 GLN 359 OK 36 99 38 97 2.9-7.0 8214/5.7=55, 2.1/852=41, 8218/6.9=36, 8211/3.5=28...(16) QD2 LEU 62 + HE21 GLN 59 OK 22 99 25 91 3.4-7.8 2.1/852=40, ~857=31, 2195/5.5=29, 8211/3.5=28...(11) Violated in 10 structures by 0.36 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 4 out of 20 assignments used, quality = 0.99: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.3-3.9 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 64 81 83 97 2.5-5.0 2138/856=31, 4.9/867=28, 848/1.7=27, 3.9/167=27...(20) QB GLN 59 + HE22 GLN 359 OK 46 93 53 93 3.0-5.0 2.5/867=20, 2.5/2221=18, 3.2/167=17, ~163=13...(29) HB3 PRO 58 + HE22 GLN 359 OK 32 81 45 88 2.1-5.1 2.3/2165=17, 3.0/866=16, ~846=15, 2138/856=15...(19) HB2 PRO 112 - HE22 GLN 359 far 2 100 3 - 3.7-9.6 HB2 GLU 60 - HE22 GLN 359 far 1 57 3 - 3.3-9.9 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 4.8-8.6 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 5.1-9.9 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.1-9.6 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 6.4-10.5 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 6.4-9.5 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 6.6-18.2 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 6.7-12.1 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 7.3-12.4 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.4-9.0 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 7.6-12.2 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 7.7-13.8 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 7.7-11.8 QG PRO 126 - HE22 GLN 359 far 0 63 0 - 8.4-21.6 QB GLN 105 - HE22 GLN 59 far 0 100 0 - 9.1-12.1 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 4 assignments used, quality = 0.00: QB ALA 117 + HE22 GLN 59 far 6 63 10 - 4.5-5.6 QB ALA 117 + HE22 GLN 359 far 0 63 0 - 5.6-8.7 HB3 LEU 118 + HE22 GLN 59 far 0 63 0 - 5.7-8.8 HB3 LEU 118 + HE22 GLN 359 far 0 63 0 - 6.0-11.1 Violated in 20 structures by 1.41 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 4.28 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 96 99 98 99 1.2-2.7 850/1.7=55, 8137/3.9=42, 1624/868=42, 1622/3.5=40...(22) QB ALA 116 + HE22 GLN 359 OK 46 99 50 92 1.2-4.5 2206/3.5=27, 2205/3.5=25, 850/1.7=25, 8135/6.9=23...(20) QG2 THR 56 - HE22 GLN 359 far 2 63 3 - 3.2-9.2 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 4.8-8.1 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 6.9-12.8 Violated in 3 structures by 0.03 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.50 A increased from 4.78 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 62 + HE22 GLN 59 OK 79 100 80 99 2.2-7.2 8301/856=58, 8308/6.9=43, 852/1.7=40, 2196/5.5=39...(18) QD1 LEU 62 + HE22 GLN 359 OK 59 100 60 98 1.9-5.9 852/1.7=41, ~853=41, 8301/856=28, 2207/3.5=26...(22) Violated in 3 structures by 0.06 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.6=100 HA PHE 92 - H GLU 360 far 2 68 3 - 3.4-7.5 HA GLN 59 - H GLU 360 far 0 97 0 - 4.8-6.9 HA PRO 112 - H GLU 60 far 0 95 0 - 7.2-10.7 HA PHE 92 - H GLU 60 far 0 68 0 - 7.5-9.6 HA PRO 112 - H GLU 360 far 0 95 0 - 7.9-11.9 HA GLN 91 - H GLU 360 far 0 100 0 - 7.9-11.8 QA GLY 121 - H GLU 60 far 0 97 0 - 9.0-9.9 QA GLY 127 - H GLU 60 far 0 100 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 5.50 A increased from 4.98 A): 2 out of 11 assignments used, quality = 0.91: HD3 PRO 58 + H GLU 60 OK 88 99 93 96 4.3-6.0 834/4.7=66, 4.8/398=52, 7.4/865=36, 7.1/2212=35...(7) HD3 PRO 58 + H GLU 360 OK 29 99 30 99 4.6-7.2 3.0/860=97, 2164/4.6=20, 2141/6.6=15, 2134/6.6=12...(10) HD2 PRO 97 - H GLU 360 far 7 100 8 - 5.5-7.4 HD2 PRO 126 - H GLU 60 far 0 100 0 - 6.1-19.8 HD2 PRO 97 - H GLU 60 far 0 100 0 - 6.7-10.1 HA GLU 113 - H GLU 60 far 0 71 0 - 6.9-8.8 HA GLU 54 - H GLU 60 far 0 99 0 - 7.8-9.3 HA GLU 54 - H GLU 360 far 0 99 0 - 8.0-9.8 HA GLU 113 - H GLU 360 far 0 71 0 - 8.4-12.0 HD3 PRO 98 - H GLU 360 far 0 96 0 - 9.0-12.5 HA ARG 48 - H GLU 360 far 0 97 0 - 9.4-11.4 Violated in 3 structures by 0.04 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLU 60 - H GLU 60 poor 15 73 20 - 1.8-4.5 HG3 GLU 60 - H GLU 60 far 8 63 13 - 3.2-4.6 HB2 PRO 58 - H GLU 360 poor 7 97 30 24 2.5-6.5 3.0/859=6, 2172/4.6=6, 5.4/2212=5, 890/174=4...(6) HG2 GLU 60 - H GLU 360 far 0 73 0 - 4.0-9.0 HB2 PRO 58 - H GLU 60 far 0 97 0 - 4.6-5.9 HG3 GLU 60 - H GLU 360 far 0 63 0 - 5.1-8.7 HG2 GLN 101 - H GLU 360 far 0 99 0 - 8.3-12.0 HG2 GLN 101 - H GLU 60 far 0 99 0 - 8.8-13.0 Violated in 15 structures by 0.17 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 11 assignments used, quality = 0.97: HB2 GLU 60 + H GLU 60 OK 89 98 93 98 2.1-3.2 2250=67, 1.8/862=56, 4.1/172=29, 3.0/2245=24...(13) QB GLN 59 + H GLU 60 OK 75 99 95 80 1.8-3.3 2212=47, 837/4.7=18, 6.0/862=12, 6.0/2250=10...(12) QB GLN 59 - H GLU 360 far 7 99 8 - 2.7-4.1 HB2 GLU 60 - H GLU 360 far 0 98 0 - 4.8-6.9 HB3 GLN 64 - H GLU 60 far 0 73 0 - 6.9-9.1 HG3 PRO 97 - H GLU 360 far 0 89 0 - 7.1-9.3 HB2 PRO 112 - H GLU 60 far 0 85 0 - 7.6-10.7 HG3 PRO 97 - H GLU 60 far 0 89 0 - 7.9-11.3 HB3 GLN 64 - H GLU 360 far 0 73 0 - 8.0-12.3 HB2 PRO 112 - H GLU 360 far 0 85 0 - 8.1-11.8 QG GLU 90 - H GLU 360 far 0 76 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.31 A increased from 3.12 A): 1 out of 13 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.3-3.1 2251=85, 1.8/2250=65, 2252/172=38, 3.0/2245=33...(15) HB3 GLU 60 - H GLU 360 far 0 97 0 - 3.8-6.2 HG LEU 93 - H GLU 360 far 0 100 0 - 6.9-13.5 QB ARG 123 - H GLU 60 far 0 83 0 - 7.4-10.8 HB2 GLU 53 - H GLU 60 far 0 83 0 - 7.8-10.4 HB3 PRO 126 - H GLU 60 far 0 96 0 - 7.9-22.3 HB2 GLU 53 - H GLU 360 far 0 83 0 - 8.4-10.6 QB GLU 54 - H GLU 360 far 0 73 0 - 8.9-10.9 QB GLU 54 - H GLU 60 far 0 73 0 - 9.1-10.4 HB VAL 104 - H GLU 360 far 0 63 0 - 9.1-13.4 HG LEU 93 - H GLU 60 far 0 100 0 - 9.2-14.0 HB2 GLU 113 - H GLU 60 far 0 76 0 - 9.5-11.8 HB VAL 104 - H GLU 60 far 0 63 0 - 10.0-12.7 Violated in 6 structures by 0.04 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.00 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.91: QB ALA 63 + H GLU 60 OK 91 99 95 97 3.9-5.1 2225/3.0=91, 5.9/171=27, 6.5/1671=26, 8.0/172=24 HB2 LEU 96 - H GLU 360 far 2 96 3 - 4.8-8.3 QB ALA 63 - H GLU 360 far 0 99 0 - 5.7-7.5 HB2 LEU 96 - H GLU 60 far 0 96 0 - 7.2-10.7 HG12 ILE 100 - H GLU 360 far 0 81 0 - 8.3-10.1 HG12 ILE 100 - H GLU 60 far 0 81 0 - 8.4-11.2 Violated in 2 structures by 0.07 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + H GLU 60 far 0 100 0 - 7.3-8.9 QB ALA 115 + H GLU 360 far 0 63 0 - 7.7-10.3 QB ALA 115 + H GLU 60 far 0 63 0 - 8.1-10.0 QB ALA 55 + H GLU 360 far 0 100 0 - 8.7-11.1 Violated in 20 structures by 3.02 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 4 assignments used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 1.9-3.9 1776=99, 1767/862=76, 2236/2250=61, 2229/2239=51...(7) QG2 THR 56 - H GLU 360 far 10 100 10 - 4.4-6.3 HG3 GLN 91 - H GLU 360 far 0 100 0 - 6.7-11.4 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.4-12.5 Violated in 2 structures by 0.01 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.50 A increased from 4.67 A): 2 out of 19 assignments used, quality = 0.91: HD3 PRO 58 + HE22 GLN 59 OK 81 95 88 98 2.0-5.5 ~846=36, 834/6.9=36, 843/1.7=34, 2162=28...(17) HD3 PRO 58 + HE22 GLN 359 OK 55 95 63 92 3.5-6.5 ~846=29, 843/1.7=27, 2.3/2165=25, 2162=19...(18) HA GLU 113 - HE22 GLN 59 poor 16 100 23 72 5.1-7.3 1623/856=55, 3837/857=20, 843/1.7=9, 3824/965=8...(6) HA GLU 113 - HE22 GLN 359 far 7 100 8 - 4.2-9.8 HA3 GLY 94 - HE22 GLN 359 far 7 93 8 - 4.2-10.4 HD2 PRO 97 - HE22 GLN 59 far 5 90 5 - 4.6-9.0 HD2 PRO 97 - HE22 GLN 359 far 5 90 5 - 4.7-10.5 HD3 PRO 112 - HE22 GLN 359 far 2 100 3 - 5.4-11.7 HA VAL 104 - HE22 GLN 59 far 2 100 3 - 5.7-9.9 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 6.1-9.6 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.5-10.1 HD2 PRO 126 - HE22 GLN 59 far 0 83 0 - 6.6-18.8 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 6.9-11.7 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 7.5-11.0 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 7.9-12.0 HA3 GLY 94 - HE22 GLN 59 far 0 93 0 - 7.9-12.0 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 8.8-12.3 HA2 GLY 110 - HE22 GLN 359 far 0 89 0 - 9.2-15.2 HD2 PRO 126 - HE22 GLN 359 far 0 83 0 - 9.3-22.2 Violated in 2 structures by 0.04 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 2 out of 15 assignments used, quality = 0.94: HA GLN 59 + HE22 GLN 59 OK 89 100 93 97 2.3-4.7 5.5=57, 2.9/167=35, 2197/856=31, ~165=29...(16) HA GLN 59 + HE22 GLN 359 OK 39 100 43 93 2.8-6.4 2204/3.5=21, 2203/3.5=21, 2.9/167=19, 3.7/2221=15...(23) HA PRO 112 - HE22 GLN 359 far 6 83 8 - 1.9-8.3 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 5.2-9.2 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 5.8-10.7 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 5.8-9.8 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.1-8.4 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.1-8.4 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 7.5-13.9 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 7.6-11.8 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 8.1-11.6 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.0-11.7 HA GLN 105 - HE22 GLN 59 far 0 93 0 - 9.2-12.7 QA GLY 106 - HE22 GLN 59 far 0 99 0 - 9.7-13.7 QA GLY 127 - HE22 GLN 59 far 0 99 0 - 9.7-19.4 Violated in 2 structures by 0.05 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 8 assignments used, quality = 0.38: HA ALA 117 + HE22 GLN 59 OK 38 100 50 77 3.3-5.1 1624/856=41, 625/628=21, 845/1.7=19, 5.4/3892=12...(8) HA GLU 60 - HE22 GLN 359 far 2 90 3 - 4.2-9.9 HA GLU 60 - HE22 GLN 59 far 0 90 0 - 5.6-7.9 HA ALA 117 - HE22 GLN 359 far 0 100 0 - 5.9-8.7 HA THR 56 - HE22 GLN 359 far 0 93 0 - 6.5-12.3 HA THR 56 - HE22 GLN 59 far 0 93 0 - 6.8-10.5 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 8.0-12.9 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 8.7-12.5 Violated in 20 structures by 2.87 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.41 A increased from 5.09 A): 2 out of 6 assignments used, quality = 0.96: QD PHE 50 + H ALA 61 OK 93 96 98 100 4.4-5.2 277/2.9=91, ~266=72, ~1667=70, ~71=68...(11) QE PHE 92 + H ALA 61 OK 40 95 45 94 2.6-6.4 187/177=42, 110/872=39, 2309/6.7=30, 1666/2.9=24...(14) QE PHE 92 - H ALA 361 poor 19 95 20 - 5.2-7.8 QD PHE 50 - H ALA 361 poor 17 96 50 36 3.7-4.9 277/8148=10, 278/1725=9, 276/4.4=9, 80/4.6=6...(7) HD2 HIS 51 - H ALA 61 far 0 100 0 - 7.2-9.8 HD2 HIS 51 - H ALA 361 far 0 100 0 - 7.5-10.8 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 4 assignments used, quality = 0.42: QD TYR 52 + H ALA 61 OK 42 60 88 80 3.1-5.7 ~1602=58, 42/872=41, 8.3/869=16, 246/1725=4 HE22 GLN 64 - H ALA 61 poor 16 71 23 - 4.3-7.4 QD TYR 52 - H ALA 361 lone 3 60 50 10 3.9-5.6 246/1725=4, 8.3/869=3, 246/1725=2, 245/6.8=1 HE22 GLN 64 - H ALA 361 far 0 71 0 - 7.9-11.5 Violated in 4 structures by 0.02 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 2 100 3 - 4.4-7.3 QE TYR 52 + H ALA 361 far 0 100 0 - 5.5-7.4 Violated in 19 structures by 1.74 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.91: HA PRO 58 + H ALA 61 OK 91 95 100 96 3.5-4.4 1605/2.9=65, 3.5/162=51, 875/177=43, 6.9/174=25...(8) HA PRO 58 - H ALA 361 far 9 95 10 - 4.1-6.1 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 4 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.9 2.9=100 HA ALA 61 - H ALA 361 far 0 99 0 - 5.3-7.8 HB THR 56 - H ALA 61 far 0 85 0 - 6.3-8.4 HB THR 56 - H ALA 361 far 0 85 0 - 8.0-11.1 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 - 8.2-10.9 HA THR 56 + H LEU 62 far 0 60 0 - 8.7-11.1 HB2 SER 111 + H LEU 62 far 0 65 0 - 8.7-11.1 Violated in 20 structures by 4.58 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.68: HA PRO 58 + H LEU 62 OK 68 95 73 100 4.1-5.9 872/177=86, 1605/882=85, 5.3/877=45, 3.5/161=37...(9) HA PRO 58 - H LEU 362 far 2 95 3 - 5.7-7.6 Violated in 7 structures by 0.07 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 11 assignments used, quality = 0.00: HA ALA 63 + H LEU 62 far 0 100 0 - 4.7-5.6 HA ALA 63 + H LEU 362 far 0 100 0 - 5.3-7.2 HA TYR 52 + H LEU 62 far 0 100 0 - 5.5-8.8 HA GLN 64 + H LEU 62 far 0 89 0 - 6.4-7.4 HA TYR 52 + H LEU 362 far 0 100 0 - 6.8-10.1 HD2 PRO 58 + H LEU 62 far 0 96 0 - 7.2-8.5 HA GLN 64 + H LEU 362 far 0 89 0 - 7.6-11.0 HD2 PRO 58 + H LEU 362 far 0 96 0 - 8.1-11.1 HA GLU 114 + H LEU 62 far 0 90 0 - 9.3-10.8 HA GLU 85 + H LEU 62 far 0 57 0 - 9.4-12.0 HA GLU 85 + H LEU 362 far 0 57 0 - 9.6-15.4 Violated in 20 structures by 0.44 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.94: HA GLN 59 + H LEU 62 OK 91 97 98 96 2.7-3.7 2198/883=48, 2215=46, 2196/4.4=22, 2.5/2214=20...(16) HA GLN 59 + H LEU 362 OK 34 97 40 89 2.8-5.8 2.5/881=54, 3.7/880=36, 2215=19, 2196/4.8=10...(17) HA PHE 92 - H LEU 362 poor 9 68 35 36 1.9-5.4 3228/4.8=7, 3.7/186=6, 3230/887=5, 3228/888=5...(12) HA GLN 91 - H LEU 362 far 2 100 3 - 3.7-8.0 HA PHE 92 - H LEU 62 far 0 68 0 - 4.0-6.1 HA PRO 112 - H LEU 62 far 0 95 0 - 4.7-7.4 HA PRO 112 - H LEU 362 far 0 95 0 - 7.6-10.3 HA GLN 91 - H LEU 62 far 0 100 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 14 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.6-2.8 3.0=100 HA3 GLY 94 - H LEU 362 far 0 99 0 - 4.3-8.0 HA GLU 113 - H LEU 62 far 0 100 0 - 5.4-7.7 HA LEU 62 - H LEU 362 far 0 93 0 - 5.9-8.3 HD3 PRO 112 - H LEU 62 far 0 97 0 - 6.6-9.5 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.0-9.0 HA GLU 113 - H LEU 362 far 0 100 0 - 7.1-10.0 HA ARG 66 - H LEU 62 far 0 100 0 - 7.2-8.8 HD3 PRO 58 - H LEU 362 far 0 83 0 - 7.6-10.8 HD2 PRO 97 - H LEU 362 far 0 76 0 - 7.8-10.9 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.1-11.7 HA3 GLY 94 - H LEU 62 far 0 99 0 - 8.6-10.6 HA ARG 66 - H LEU 362 far 0 100 0 - 9.2-12.1 HD3 PRO 112 - H LEU 362 far 0 97 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 3 assignments used, quality = 0.55: HG2 GLN 64 + H LEU 62 OK 55 100 55 99 3.9-6.2 2329/3.6=78, 895/176=78, 2326/5.9=55, 907/7.1=42...(9) HG2 GLN 64 - H LEU 362 far 0 100 0 - 6.6-10.6 HB3 ASP 120 - H LEU 62 far 0 100 0 - 7.7-9.6 Violated in 15 structures by 0.35 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.45: HG3 GLN 59 + H LEU 362 OK 45 99 48 96 1.1-6.4 2.5/881=77, 896/4.6=43, 2207/4.8=18, 3.7/877=17...(14) HG3 GLN 64 - H LEU 62 far 5 71 8 - 4.1-7.4 HG3 GLN 59 - H LEU 62 far 2 99 3 - 4.6-6.5 QB GLU 90 - H LEU 362 far 0 93 0 - 5.0-10.5 HG2 GLU 113 - H LEU 62 far 0 99 0 - 5.5-7.8 HG2 GLU 113 - H LEU 362 far 0 99 0 - 5.8-9.9 QB GLU 90 - H LEU 62 far 0 93 0 - 7.4-10.7 HG3 GLN 64 - H LEU 362 far 0 71 0 - 7.8-11.9 Violated in 2 structures by 0.10 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 1 out of 14 assignments used, quality = 0.41: QB GLN 59 + H LEU 362 OK 41 99 48 87 1.6-4.8 2.5/880=57, 2.5/877=19, 2214=14, 2213/173=10...(17) QB GLN 59 - H LEU 62 far 5 99 5 - 4.3-5.2 HB2 PRO 112 - H LEU 62 far 2 85 3 - 3.8-6.4 HB2 GLU 60 - H LEU 62 far 0 98 0 - 4.6-6.7 HB3 GLN 64 - H LEU 62 far 0 73 0 - 4.8-8.2 QG GLU 90 - H LEU 362 far 0 76 0 - 5.2-12.2 HB2 GLU 60 - H LEU 362 far 0 98 0 - 6.1-9.5 HB2 PRO 112 - H LEU 362 far 0 85 0 - 7.3-9.1 HB3 GLN 64 - H LEU 362 far 0 73 0 - 7.7-11.8 QB GLU 67 - H LEU 62 far 0 100 0 - 7.9-9.8 QG GLU 90 - H LEU 62 far 0 76 0 - 8.7-11.8 QB GLU 114 - H LEU 62 far 0 100 0 - 9.0-10.4 HG3 PRO 97 - H LEU 362 far 0 89 0 - 10.0-13.2 QB GLU 85 - H LEU 62 far 0 99 0 - 10.0-12.3 Violated in 2 structures by 0.05 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 8 assignments used, quality = 0.98: QB ALA 61 + H LEU 62 OK 98 100 100 99 1.8-2.4 1670=75, 2.9/177=50, 1603/3.0=30, 5.6/883=17...(23) QB ALA 61 - H LEU 362 poor 20 100 20 - 2.6-4.5 HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.3-6.9 HG LEU 96 - H LEU 62 far 0 76 0 - 4.8-10.0 HG LEU 96 - H LEU 362 far 0 76 0 - 6.5-11.0 HB3 GLU 113 - H LEU 362 far 0 81 0 - 7.3-11.5 HB3 GLU 113 - H LEU 62 far 0 81 0 - 7.5-9.6 HB3 PRO 112 - H LEU 362 far 0 97 0 - 8.1-10.4 Violated in 2 structures by 0.00 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.97: HB2 LEU 62 + H LEU 62 OK 97 99 100 98 2.0-2.9 1.8/885=55, 4.0=49, 899/176=43, 3.0/884=30...(12) HB2 LEU 62 - H LEU 362 far 0 99 0 - 4.1-7.2 HG LEU 89 - H LEU 62 far 0 63 0 - 7.3-11.2 QB LEU 84 - H LEU 62 far 0 100 0 - 8.2-12.6 QB ARG 48 - H LEU 62 far 0 76 0 - 8.7-11.9 QB ARG 48 - H LEU 362 far 0 76 0 - 8.8-11.2 HG LEU 89 - H LEU 362 far 0 63 0 - 8.9-14.4 HG2 ARG 70 - H LEU 62 far 0 92 0 - 10.0-12.2 Violated in 4 structures by 0.01 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.94 A increased from 3.15 A): 2 out of 6 assignments used, quality = 0.94: HG LEU 62 + H LEU 62 OK 92 100 93 100 1.8-4.3 3.0/883=73, 2300=64, 3.0/885=63, 2.1/889=50...(19) HG LEU 62 + H LEU 362 OK 25 100 30 84 3.4-5.9 2.1/888=28, 2.1/889=22, 2300=17, 2278/4.8=16...(18) HB3 LEU 93 - H LEU 362 far 0 76 0 - 4.3-9.8 QB ALA 115 - H LEU 62 far 0 95 0 - 5.0-8.8 QB ALA 115 - H LEU 362 far 0 95 0 - 7.3-9.7 HB3 LEU 93 - H LEU 62 far 0 76 0 - 7.9-11.4 Violated in 1 structures by 0.00 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.2-3.7 1.8/883=86, 4.0=77, 901/176=55, 3.0/884=41...(14) HB3 LEU 62 - H LEU 362 far 2 90 3 - 3.9-7.7 HB3 LEU 65 - H LEU 62 far 0 85 0 - 4.7-5.6 HB3 LEU 65 - H LEU 362 far 0 85 0 - 5.1-8.9 HB3 LEU 89 - H LEU 62 far 0 100 0 - 7.2-10.7 HB3 LEU 89 - H LEU 362 far 0 100 0 - 8.4-13.2 Violated in 0 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 1 out of 11 assignments used, quality = 0.70: QG1 VAL 88 + H LEU 62 OK 70 98 73 99 3.5-5.1 8202/3.0=85, 8207/4.4=49, 2270/4.4=40, 8197/4.0=34...(10) QG1 VAL 88 - H LEU 362 far 7 98 8 - 4.8-8.2 QD1 LEU 93 - H LEU 362 far 0 85 0 - 6.2-10.0 HB3 LEU 96 - H LEU 362 far 0 100 0 - 6.2-9.4 HB3 LEU 96 - H LEU 62 far 0 100 0 - 6.2-9.8 QD1 LEU 93 - H LEU 62 far 0 85 0 - 7.9-10.2 QD2 LEU 118 - H LEU 62 far 0 100 0 - 8.6-10.6 QG2 ILE 100 - H LEU 62 far 0 90 0 - 9.1-12.3 QD2 LEU 86 - H LEU 362 far 0 68 0 - 9.2-14.1 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.4-11.5 QD2 LEU 86 - H LEU 62 far 0 68 0 - 9.8-12.6 Violated in 12 structures by 0.86 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 2 out of 7 assignments used, quality = 0.95: QD1 LEU 65 + H LEU 62 OK 93 96 98 100 1.9-4.4 1598/882=71, 2368/3.0=50, 2261/4.4=41, 2399=40...(23) QD1 LEU 65 + H LEU 362 OK 32 96 43 79 2.5-5.2 2261/4.8=18, 2261/888=18, 8289/106=15, 2399=13...(15) QD2 LEU 89 - H LEU 62 far 2 63 3 - 4.2-8.5 QD2 LEU 89 - H LEU 362 far 0 63 0 - 5.6-10.7 QD1 LEU 87 - H LEU 362 far 0 68 0 - 7.8-11.6 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.3-10.6 QD1 LEU 84 - H LEU 62 far 0 68 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.96 A increased from 3.73 A): 2 out of 3 assignments used, quality = 0.96: QD2 LEU 62 + H LEU 62 OK 90 100 90 100 1.1-3.6 4.4=74, 779/3.0=74, 3.1/883=71, 3.1/885=62...(32) QD2 LEU 62 + H LEU 362 OK 61 100 63 98 2.9-4.3 8214/2215=33, 2.1/889=22, 8209/3.6=22, 2313=22...(33) HB3 ARG 44 - H LEU 62 far 0 98 0 - 9.8-14.9 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 = 0.97: QD1 LEU 62 + H LEU 62 OK 96 98 98 100 1.3-3.9 4.4=68, 3.1/883=67, 3.1/885=58, 2.1/884=53...(23) QD1 LEU 62 + H LEU 362 OK 42 98 48 90 1.9-5.6 2.1/888=27, 2260/4.8=17, 2304=17, 2207/880=16...(24) Violated in 1 structures by 0.01 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 5.06 A increased from 4.05 A): 4 out of 9 assignments used, quality = 0.94: HG2 GLU 60 + H ALA 61 OK 73 73 100 100 1.6-4.9 5.0=100 HB2 PRO 58 + H ALA 61 OK 45 97 48 99 4.4-5.7 2.3/872=87, 3.9/162=61, ~1605=53, 6.8/174=39...(6) HG3 GLU 60 + H ALA 61 OK 44 63 70 100 2.6-5.6 5.0=100 HB2 PRO 58 + H ALA 361 OK 24 97 28 91 4.6-7.7 860/172=88, 2172/162=13, 5.4/2213=11 HG2 GLU 60 - H ALA 361 far 6 73 8 - 4.2-8.3 HG3 GLU 60 - H ALA 361 far 0 63 0 - 5.5-9.2 HG2 GLN 101 - H ALA 61 far 0 99 0 - 6.9-11.1 HG2 GLU 67 - H ALA 61 far 0 99 0 - 8.4-11.1 HG2 GLN 101 - H ALA 361 far 0 99 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 4.08 A increased from 3.44 A): 3 out of 12 assignments used, quality = 1.00: HB2 GLU 60 + H ALA 61 OK 100 100 100 100 2.6-4.1 4.1=100 QB GLN 59 + H ALA 61 OK 67 95 73 98 3.7-4.8 4.0/172=58, 3.2/162=47, 897/178=45, 5.4/872=31...(14) QB GLN 59 + H ALA 361 OK 37 95 50 79 1.4-3.2 881/177=59, 2213=13, 2212/172=12, 2211/162=12...(10) HB2 GLU 60 - H ALA 361 far 5 100 5 - 4.2-7.5 HB3 GLN 64 - H ALA 61 far 0 87 0 - 4.7-7.8 HB2 PRO 112 - H ALA 61 far 0 71 0 - 6.3-9.0 QG GLU 90 - H ALA 361 far 0 89 0 - 7.3-14.0 HB3 GLN 64 - H ALA 361 far 0 87 0 - 8.2-11.5 HG3 PRO 97 - H ALA 361 far 0 76 0 - 8.7-10.4 HB2 PRO 112 - H ALA 361 far 0 71 0 - 8.8-11.4 QB GLU 67 - H ALA 61 far 0 100 0 - 9.0-10.6 HG3 PRO 97 - H ALA 61 far 0 76 0 - 9.0-12.2 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 8 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 61 - H ALA 361 far 12 100 13 - 2.7-4.8 HG LEU 96 - H ALA 61 far 0 76 0 - 4.7-9.0 HB3 PRO 112 - H ALA 61 far 0 97 0 - 6.3-9.2 HG LEU 96 - H ALA 361 far 0 76 0 - 6.8-10.0 HB3 GLU 113 - H ALA 61 far 0 81 0 - 8.8-11.2 HB3 PRO 112 - H ALA 361 far 0 97 0 - 9.2-12.3 HB3 GLU 113 - H ALA 361 far 0 81 0 - 9.3-13.1 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 4 assignments used, quality = 0.00: QB ALA 115 + H ALA 61 far 0 63 0 - 6.6-9.7 QB ALA 115 + H ALA 361 far 0 63 0 - 8.0-10.4 QB ALA 55 + H ALA 61 far 0 100 0 - 8.7-10.5 QB ALA 55 + H ALA 361 far 0 100 0 - 9.6-12.8 Violated in 20 structures by 3.52 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 0 out of 6 assignments used, quality = 0.00: QG2 THR 56 + H ALA 61 far 17 95 18 - 3.9-5.0 HG3 GLN 91 + H ALA 361 far 2 89 3 - 4.0-9.9 HB3 LEU 62 + H ALA 361 far 0 87 0 - 4.7-9.5 QG2 THR 56 + H ALA 361 far 0 95 0 - 4.7-8.6 HB3 LEU 62 + H ALA 61 far 0 87 0 - 5.1-6.4 HG3 GLN 91 + H ALA 61 far 0 89 0 - 6.4-9.9 Violated in 15 structures by 0.26 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLN 64 + H ALA 63 OK 97 100 98 100 2.9-4.9 907/180=86, 2326/900=83, 879/176=55, 2340/202=51...(8) HG2 GLN 64 - H ALA 363 far 0 100 0 - 5.2-9.9 HB3 ASP 120 - H ALA 63 far 0 100 0 - 7.5-9.4 HA ARG 44 - H ALA 363 far 0 97 0 - 9.2-11.6 Violated in 2 structures by 0.03 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 1 out of 6 assignments used, quality = 0.21: HG3 GLN 59 + H ALA 363 OK 21 100 28 76 3.8-7.6 880/176=61, 2207/4.8=19, 8211/4.8=17, 2203/2216=8 HG2 GLU 113 - H ALA 63 far 9 92 10 - 4.1-6.5 HG3 GLN 59 - H ALA 63 far 2 100 3 - 4.7-7.3 QB GLU 90 - H ALA 363 far 0 81 0 - 5.5-10.2 HG2 GLU 113 - H ALA 363 far 0 92 0 - 7.5-12.0 QB GLU 90 - H ALA 63 far 0 81 0 - 9.5-12.3 Violated in 10 structures by 0.75 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 12 assignments used, quality = 0.25: QB GLN 59 + H ALA 63 OK 25 99 40 63 3.9-4.8 2.5/2216=28, 2214/176=25, 6.5/178=23, 2275/5.1=6 QB GLN 59 - H ALA 363 far 10 99 10 - 4.0-6.9 HB3 GLN 64 - H ALA 63 far 4 73 5 - 3.9-6.4 HB2 PRO 112 - H ALA 63 far 2 85 3 - 4.3-7.5 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.4-6.6 HB3 GLN 64 - H ALA 363 far 0 73 0 - 5.8-11.2 QG GLU 90 - H ALA 363 far 0 76 0 - 5.8-12.0 QB GLU 67 - H ALA 63 far 0 100 0 - 6.4-8.1 HB2 PRO 112 - H ALA 363 far 0 85 0 - 7.4-10.2 HB2 GLU 60 - H ALA 363 far 0 98 0 - 7.8-10.3 QB GLU 67 - H ALA 363 far 0 100 0 - 9.1-12.3 QB GLU 114 - H ALA 63 far 0 100 0 - 9.3-10.9 Violated in 19 structures by 1.22 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 9 assignments used, quality = 0.61: HB2 LEU 62 + H ALA 63 OK 61 99 63 98 2.2-3.3 1.8/901=68, 1878=57, 883/176=55, 3.1/904=27...(9) HB2 LEU 62 - H ALA 363 far 0 99 0 - 6.4-9.6 QB ARG 48 - H ALA 363 far 0 76 0 - 6.9-9.6 QB LEU 84 - H ALA 63 far 0 100 0 - 8.4-13.2 HG LEU 89 - H ALA 63 far 0 63 0 - 8.4-12.4 QB ARG 48 - H ALA 63 far 0 76 0 - 9.5-12.2 HG2 ARG 70 - H ALA 63 far 0 92 0 - 9.8-11.7 HG LEU 89 - H ALA 363 far 0 63 0 - 9.9-14.2 QB LEU 84 - H ALA 363 far 0 100 0 - 10.0-11.9 Violated in 17 structures by 0.63 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 63 + H ALA 63 OK 88 95 100 93 2.1-2.3 2.9=80, 911/180=34, 2326/895=14, 934/202=10...(9) QG ARG 66 - H ALA 63 far 0 60 0 - 3.6-6.9 QB ALA 63 - H ALA 363 far 0 95 0 - 4.1-6.3 QG ARG 66 - H ALA 363 far 0 60 0 - 7.4-11.1 HB2 LEU 96 - H ALA 363 far 0 87 0 - 9.3-11.8 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 7 assignments used, quality = 0.41: HB3 LEU 62 + H ALA 63 OK 41 98 43 98 2.6-4.3 1.8/899=76, 885/176=49, 4.6=46, 3.1/904=29...(8) HB3 LEU 65 - H ALA 363 far 0 68 0 - 4.7-6.8 HB3 LEU 65 - H ALA 63 far 0 68 0 - 5.1-6.6 HB3 LEU 62 - H ALA 363 far 0 98 0 - 5.9-9.7 HB3 LEU 89 - H ALA 363 far 0 97 0 - 8.5-12.6 HB3 LEU 89 - H ALA 63 far 0 97 0 - 8.6-11.7 HB3 LEU 86 - H ALA 363 far 0 92 0 - 9.2-13.9 Violated in 17 structures by 0.70 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.73 A increased from 4.45 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 2.3-4.8 3.1/899=85, 3.1/901=83, 779/3.6=82, 5.1=78...(19) QD2 LEU 62 + H ALA 363 OK 21 99 23 93 3.7-6.6 8214/2216=31, 888/176=30, 2269/4.8=27, 2278/5.0=22...(14) HB3 ARG 44 - H ALA 63 far 0 100 0 - 9.5-13.9 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 = 0.99: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 2.4-5.1 5.1=100 QD1 LEU 62 + H ALA 363 OK 27 98 30 92 4.3-7.7 2260/4.8=32, 2207/896=31, 889/176=27, 2279/5.0=27...(11) Violated in 0 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 5.50 A increased from 4.95 A): 2 out of 7 assignments used, quality = 0.83: QD1 LEU 65 + H ALA 63 OK 76 90 85 99 1.9-5.0 4.7/202=61, 2368/3.6=53, 1598/6.2=49, 2361/5.1=41...(11) QD1 LEU 65 + H ALA 363 OK 28 90 50 62 2.2-4.0 2361/4.8=21, 2.1/2406=14, 2368/3.6=13, 2280/5.0=11...(9) QD2 LEU 89 - H ALA 63 far 5 100 5 - 5.7-9.5 QD2 LEU 89 - H ALA 363 far 0 100 0 - 6.8-10.7 QD1 LEU 87 - H ALA 363 far 0 100 0 - 7.2-10.1 QD1 LEU 87 - H ALA 63 far 0 100 0 - 7.5-11.2 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.97: HG2 GLN 64 + H GLN 64 OK 97 100 98 100 1.6-2.6 2339=99, 1.8/908=70, 3.0/2343=51, 3.0/2347=48...(17) HG2 GLN 64 - H GLN 364 far 0 100 0 - 6.7-10.7 HA ARG 44 - H GLN 364 far 0 97 0 - 8.0-10.0 HA ARG 44 - H GLN 64 far 0 97 0 - 9.2-11.8 HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.5-10.8 HB3 ASP 120 - H GLN 64 far 0 100 0 - 9.7-11.4 Violated in 2 structures by 0.02 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 1 out of 10 assignments used, quality = 0.80: HG3 GLN 64 + H GLN 64 OK 80 100 80 100 1.7-3.4 2351=92, 1.8/907=74, 3.0/2343=52, 3.0/2347=49...(16) HG2 GLN 59 - H GLN 364 far 0 71 0 - 4.9-9.0 HG3 GLN 59 - H GLN 364 far 0 63 0 - 5.4-9.0 QB GLU 90 - H GLN 364 far 0 99 0 - 5.4-10.8 HG3 GLN 59 - H GLN 64 far 0 63 0 - 6.3-9.5 HG2 GLU 113 - H GLN 64 far 0 96 0 - 6.4-8.6 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.2-9.4 HG3 GLN 64 - H GLN 364 far 0 100 0 - 7.2-11.2 QB GLU 90 - H GLN 64 far 0 99 0 - 9.0-12.3 HG2 GLU 113 - H GLN 364 far 0 96 0 - 9.3-14.0 Violated in 12 structures by 0.20 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.79 A increased from 3.19 A): 1 out of 5 assignments used, quality = 1.00: HB2 GLN 64 + H GLN 64 OK 100 100 100 100 2.3-3.8 2343=100, 1.8/2347=73, 3.0/907=64, 3.0/908=63...(18) HB2 GLN 64 - H GLN 364 far 0 100 0 - 7.5-10.0 HB2 LEU 89 - H GLN 64 far 0 83 0 - 9.6-13.0 HB2 LEU 89 - H GLN 364 far 0 83 0 - 9.6-13.5 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.83 A increased from 3.23 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.4-3.7 3.8=100 QB GLU 67 - H GLN 64 far 0 92 0 - 4.6-6.6 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.0-7.1 QB GLN 59 - H GLN 364 far 0 65 0 - 5.2-7.7 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.3-9.5 QG GLU 90 - H GLN 364 far 0 100 0 - 5.4-12.6 QB GLN 59 - H GLN 64 far 0 65 0 - 5.7-6.6 HB2 LEU 68 - H GLN 364 far 0 68 0 - 6.9-10.9 HB3 GLN 64 - H GLN 364 far 0 100 0 - 7.0-11.3 QG GLU 53 - H GLN 64 far 0 90 0 - 8.4-11.2 HB2 GLU 60 - H GLN 364 far 0 97 0 - 8.5-11.5 QB GLU 67 - H GLN 364 far 0 92 0 - 9.4-11.9 QB GLN 71 - H GLN 64 far 0 100 0 - 9.5-11.4 Violated in 5 structures by 0.02 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 63 + H GLN 64 OK 92 99 93 100 1.7-2.9 1697=98, 900/180=49, 2326/907=29, 2225/2247=29...(16) QB ALA 63 - H GLN 364 far 0 99 0 - 3.6-5.3 HG3 ARG 70 - H GLN 64 far 0 63 0 - 7.9-12.1 HG3 ARG 70 - H GLN 364 far 0 63 0 - 9.4-14.6 Violated in 14 structures by 0.16 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLN 64 + HE21 GLN 64 OK 97 100 100 97 2.1-3.0 3.5=88, 2339/188=28, 2321/917=24, 3.0/915=20...(7) HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.0-12.8 HB3 ASP 120 - HE21 GLN 64 far 0 97 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.1-3.5 3.5=100 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 5.5-10.8 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 6.6-10.5 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 7.2-11.8 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 8.8-11.7 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 4.29 A increased from 3.61 A): 1 out of 6 assignments used, quality = 0.88: HG3 GLU 60 + HE21 GLN 64 OK 88 93 95 100 2.9-4.4 2238=84, 1.8/2242=77, 923/1.7=63, 3.0/916=53...(9) HG2 GLN 101 - HE21 GLN 64 far 0 99 0 - 6.0-13.3 HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.5-9.3 HG3 GLU 60 - HE21 GLN 364 far 0 93 0 - 6.7-12.0 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 7.7-11.3 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.6-10.6 Violated in 5 structures by 0.08 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 2 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 100 100 100 100 2.5-4.4 4.6=98, 3.0/912=85, 3.8/188=51, 2332/185=42...(6) HB2 GLU 60 + HE21 GLN 64 OK 72 97 75 100 1.8-4.9 1.8/916=73, 3.0/914=68, 3.0/2242=68, ~925=60...(9) QB GLN 59 - HE21 GLN 364 far 0 65 0 - 5.2-7.9 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.3-8.0 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 5.5-7.5 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 6.6-11.4 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 7.2-9.0 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 7.2-11.7 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 7.4-10.2 HB3 GLN 64 - HE21 GLN 364 far 0 100 0 - 8.2-13.1 HB2 LEU 68 - HE21 GLN 364 far 0 68 0 - 9.1-13.7 QG GLU 90 - HE21 GLN 364 far 0 100 0 - 9.3-15.8 QB GLU 67 - HE21 GLN 364 far 0 92 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.80 A increased from 4.27 A): 1 out of 3 assignments used, quality = 0.90: HB3 GLU 60 + HE21 GLN 64 OK 90 100 90 100 1.7-4.3 3.0/914=74, 3.0/2242=74, 925/1.7=55, 1767/919=54...(9) HB3 GLU 60 - HE21 GLN 364 far 0 100 0 - 6.4-10.8 HB3 PRO 126 - HE21 GLN 64 far 0 71 0 - 8.3-27.8 Violated in 6 structures by 0.12 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 63 + HE21 GLN 64 OK 97 100 98 99 2.4-4.9 2321/3.5=73, 1697/188=64, 926/1.7=62, 5.0/396=29...(8) QB ALA 63 - HE21 GLN 364 far 5 100 5 - 3.4-6.6 HB2 LEU 96 - HE21 GLN 64 far 0 100 0 - 8.0-12.7 HG12 ILE 100 - HE21 GLN 64 far 0 63 0 - 9.6-14.8 HB2 LEU 96 - HE21 GLN 364 far 0 100 0 - 9.6-12.7 QB ALA 117 - HE21 GLN 64 far 0 65 0 - 9.9-12.0 Violated in 3 structures by 0.03 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 8.2-9.9 QB ALA 55 + HE21 GLN 364 far 0 99 0 - 9.5-13.8 Violated in 20 structures by 4.42 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 5.07 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 56 + HE21 GLN 64 OK 92 100 93 99 2.8-4.8 928/1.7=75, 1765/914=70, 2231/2242=66, 1767/916=64 QG2 THR 56 - HE21 GLN 364 far 2 100 3 - 5.0-10.1 HG3 GLN 91 - HE21 GLN 64 far 2 100 3 - 4.8-11.1 HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 5.5-11.9 Violated in 5 structures by 0.15 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 poor 15 73 20 - 4.5-6.9 QD1 LEU 68 + HE21 GLN 364 far 0 73 0 - 6.1-11.0 QD2 LEU 87 + HE21 GLN 64 far 0 73 0 - 9.4-14.2 Violated in 20 structures by 2.79 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 3.4-3.8 3.5=100 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 7.5-13.9 HA ARG 44 - HE22 GLN 64 far 0 100 0 - 9.2-15.1 HB3 ASP 120 - HE22 GLN 64 far 0 97 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 4.11 A increased from 3.87 A): 1 out of 7 assignments used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 3.4-4.1 3.5=100 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 6.6-11.7 HG3 GLN 59 - HE22 GLN 364 far 0 78 0 - 6.6-12.4 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 8.0-13.2 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 9.0-13.3 QB GLU 90 - HE22 GLN 364 far 0 100 0 - 9.2-15.1 QB GLU 90 - HE22 GLN 64 far 0 100 0 - 9.5-16.4 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 4.80 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.79: HG3 GLU 60 + HE22 GLN 64 OK 79 81 98 100 3.0-4.7 914/1.7=88, 2237=81, 3.0/925=72, ~2242=68...(8) HG2 GLN 101 - HE22 GLN 64 far 0 100 0 - 6.1-14.3 HG3 GLU 60 - HE22 GLN 364 far 0 81 0 - 7.1-12.6 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.2-9.7 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 9.0-12.3 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.2-11.7 Violated in 2 structures by 0.02 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.89 A increased from 4.35 A): 2 out of 12 assignments used, quality = 0.96: HB3 GLN 64 + HE22 GLN 64 OK 95 100 95 100 3.8-4.8 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 31 97 33 100 2.6-6.1 1.8/925=89, 3.0/2237=69, ~916=62, ~914=55...(8) QG GLU 53 - HE22 GLN 64 far 7 90 8 - 5.0-8.6 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 6.0-11.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.0-8.6 QB GLN 59 - HE22 GLN 364 far 0 65 0 - 6.0-9.2 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 7.2-9.3 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.5-12.7 HB2 GLU 60 - HE22 GLN 364 far 0 97 0 - 8.3-11.3 HB2 LEU 68 - HE22 GLN 364 far 0 68 0 - 9.6-14.6 QG GLU 90 - HE22 GLN 64 far 0 100 0 - 9.7-18.0 HB3 GLN 64 - HE22 GLN 364 far 0 100 0 - 9.7-14.2 Violated in 1 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 1 out of 7 assignments used, quality = 0.24: HB3 GLU 60 + HE22 GLN 64 OK 24 76 33 98 2.5-5.6 3.0/2237=58, ~914=45, ~2242=45, ~2238=44...(8) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 6.6-11.4 HB3 GLU 60 - HE22 GLN 364 far 0 76 0 - 7.1-11.7 HG3 GLN 101 - HE22 GLN 64 far 0 71 0 - 7.4-15.0 HB2 GLN 101 - HE22 GLN 64 far 0 60 0 - 7.8-16.5 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 9.5-13.1 HG LEU 68 - HE22 GLN 364 far 0 96 0 - 9.8-14.3 Violated in 13 structures by 0.82 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.50 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.82: QB ALA 63 + HE22 GLN 64 OK 82 100 83 100 2.6-5.8 917/1.7=95, 2321/3.5=87, 911/388=67, 1698/6.9=36 QB ALA 63 - HE22 GLN 364 far 5 100 5 - 4.5-7.9 HB2 LEU 96 - HE22 GLN 64 far 0 100 0 - 8.1-13.7 HG12 ILE 100 - HE22 GLN 64 far 0 63 0 - 9.8-15.8 Violated in 9 structures by 0.23 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 7.9-9.7 QB ALA 55 + HE22 GLN 364 far 0 95 0 - 9.5-14.4 QB ALA 102 + HE22 GLN 64 far 0 100 0 - 9.9-17.6 Violated in 20 structures by 4.09 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 5.32 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.92: QG2 THR 56 + HE22 GLN 64 OK 92 100 93 100 2.1-5.4 1770=91, 919/1.7=87, 1765/923=69, 2233/925=53 HG3 GLN 91 - HE22 GLN 364 far 2 100 3 - 4.4-13.4 HG3 GLN 91 - HE22 GLN 64 far 2 100 3 - 4.6-11.7 QG2 THR 56 - HE22 GLN 364 far 2 100 3 - 5.2-11.1 Violated in 6 structures by 0.13 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 poor 20 89 23 - 4.3-7.7 QD1 LEU 68 + HE22 GLN 364 far 0 89 0 - 7.2-11.8 Violated in 20 structures by 2.83 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 8 assignments used, quality = 0.94: HB2 LEU 65 + H LEU 65 OK 94 99 95 100 2.1-2.5 4.0=65, 1.8/933=64, 3.1/936=46, 3.1/937=44...(17) QB ARG 70 - H LEU 65 far 0 68 0 - 6.3-9.5 HB2 LEU 65 - H LEU 365 far 0 99 0 - 7.1-8.7 QB ARG 46 - H LEU 65 far 0 63 0 - 7.9-9.5 HB3 GLU 81 - H LEU 65 far 0 95 0 - 7.9-17.1 QB ARG 46 - H LEU 365 far 0 63 0 - 8.7-11.7 QB ARG 70 - H LEU 365 far 0 68 0 - 9.8-11.6 HB2 LEU 93 - H LEU 365 far 0 78 0 - 9.9-13.0 Violated in 8 structures by 0.06 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 1 out of 5 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 99 2.4-4.4 4.3=99 HB VAL 88 - H LEU 65 lone 2 57 40 8 3.0-7.3 586/6.4=8 HB VAL 88 - H LEU 365 far 0 57 0 - 6.4-10.5 HB2 GLN 64 - H LEU 365 far 0 97 0 - 8.0-11.1 HB2 LEU 89 - H LEU 65 far 0 65 0 - 8.1-11.2 Violated in 3 structures by 0.01 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 0 out of 12 assignments used, quality = 0.00: HB3 GLN 64 + H LEU 65 poor 20 100 20 - 2.5-4.6 QB GLU 67 + H LEU 65 far 0 78 0 - 4.0-5.9 HB2 LEU 68 + H LEU 65 far 0 85 0 - 4.4-7.8 QG GLU 90 + H LEU 365 far 0 100 0 - 4.5-10.7 HB2 GLU 60 + H LEU 65 far 0 87 0 - 6.4-9.0 HB2 LEU 68 + H LEU 365 far 0 85 0 - 7.3-10.5 QB GLU 67 + H LEU 365 far 0 78 0 - 8.0-10.8 QB GLN 71 + H LEU 65 far 0 100 0 - 8.0-10.1 QG GLU 90 + H LEU 65 far 0 100 0 - 8.6-12.3 HB3 GLN 64 + H LEU 365 far 0 100 0 - 8.6-11.8 HB2 GLU 60 + H LEU 365 far 0 87 0 - 9.3-12.2 QB GLU 85 + H LEU 65 far 0 81 0 - 9.5-11.7 Violated in 15 structures by 0.25 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 3.0-3.6 4.0=82, 1.8/930=81, 3.1/936=53, 3.1/937=51...(19) HB3 LEU 65 - H LEU 365 far 0 100 0 - 6.2-8.2 HB3 LEU 89 - H LEU 65 far 0 87 0 - 8.9-10.7 HB3 LEU 93 - H LEU 365 far 0 87 0 - 9.0-13.5 HB3 LEU 93 - H LEU 65 far 0 87 0 - 9.6-13.6 Violated in 1 structures by 0.01 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.87 A increased from 4.10 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 63 + H LEU 65 OK 97 100 98 100 3.6-4.4 1697/201=90, 1698=75, 2.9/202=73, 5.0/203=54...(17) QB ALA 63 - H LEU 365 lone 8 100 50 15 3.5-5.1 5.9/938=10, 1698=6 HG3 ARG 70 - H LEU 65 far 0 81 0 - 6.2-9.7 HG3 ARG 70 - H LEU 365 far 0 81 0 - 8.7-13.0 QB ALA 117 - H LEU 65 far 0 65 0 - 9.0-11.2 Violated in 3 structures by 0.03 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.16 A increased from 3.51 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 1.4-4.3 2393=88, 2.1/936=79, 2.1/937=77, 3.0/930=74...(15) HG LEU 65 - H LEU 365 far 2 100 3 - 4.4-8.0 QD2 LEU 68 - H LEU 65 far 0 99 0 - 4.7-6.9 QD2 LEU 87 - H LEU 65 far 0 73 0 - 5.5-9.0 QD2 LEU 87 - H LEU 365 far 0 73 0 - 5.8-8.8 QD2 LEU 68 - H LEU 365 far 0 99 0 - 8.5-10.9 Violated in 1 structures by 0.01 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.80: QD1 LEU 65 + H LEU 65 OK 80 100 80 100 1.6-3.5 2400=80, 2.1/937=67, 3.1/930=62, 2.1/935=61...(22) QD1 LEU 65 - H LEU 365 far 12 100 13 - 3.3-5.9 QD1 LEU 87 - H LEU 365 far 0 85 0 - 5.6-8.7 QD2 LEU 89 - H LEU 65 far 0 81 0 - 6.2-9.4 QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.5-8.8 QD1 LEU 84 - H LEU 65 far 0 85 0 - 7.5-10.3 QD2 LEU 45 - H LEU 365 far 0 60 0 - 8.7-11.0 QD2 LEU 89 - H LEU 365 far 0 81 0 - 9.1-12.5 QD2 LEU 45 - H LEU 65 far 0 60 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.92: QD2 LEU 65 + H LEU 65 OK 92 100 93 100 1.3-4.0 2408=80, 2.1/936=74, 168/3.0=65, 3.1/930=65...(16) QD2 LEU 65 - H LEU 365 far 17 100 18 - 3.3-5.0 HG2 ARG 44 - H LEU 65 far 0 97 0 - 5.4-10.2 HG2 ARG 44 - H LEU 365 far 0 97 0 - 7.6-11.2 Violated in 1 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): 2 out of 6 assignments used, quality = 0.91: QD2 LEU 62 + H LEU 65 OK 87 99 88 100 4.0-5.3 779/203=83, 2.1/2306=67, 2315=67, 5.1/202=60...(16) QD2 LEU 62 + H LEU 365 OK 34 99 38 92 4.8-7.2 2374/2408=35, 2366/4.0=31, 2367/4.0=30, 2315=27...(11) HB3 ARG 44 - H LEU 65 far 0 90 0 - 7.0-10.5 HB3 ARG 44 - H LEU 365 far 0 90 0 - 7.9-11.0 QD1 LEU 73 - H LEU 365 far 0 100 0 - 8.8-12.3 QD1 LEU 73 - H LEU 65 far 0 100 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.72 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.2-4.6 2340=90, 2339/201=72, 3.0/931=72, 2329/207=45...(13) HG2 GLN 64 - H LEU 365 far 0 90 0 - 6.2-11.5 HA ARG 44 - H LEU 365 far 0 76 0 - 7.3-9.3 HA ARG 44 - H LEU 65 far 0 76 0 - 7.3-10.2 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.0-9.3 Violated in 4 structures by 0.04 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.83 A increased from 4.07 A): 1 out of 6 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 1.7-4.5 3.2/941=92, 2.5/942=92, 2441=65, 1.8/2439=65...(16) HD2 ARG 66 - H ARG 366 poor 12 87 25 55 4.1-9.8 2360/5.0=18, 2441=12, 1.8/2439=10, 184/2.9=9...(10) HB3 PHE 92 - H ARG 66 far 2 83 3 - 4.7-8.3 HB3 PHE 92 - H ARG 366 far 0 83 0 - 8.0-10.7 HB2 CYS 49 - H ARG 66 far 0 97 0 - 9.4-12.8 HB2 CYS 49 - H ARG 366 far 0 97 0 - 9.8-12.3 Violated in 2 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 = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.1-3.0 3.3=69, 2.1/942=45, 3.8/210=30, 3145/944=24...(14) QB ALA 61 - H ARG 66 far 0 76 0 - 5.0-6.3 QB ARG 66 - H ARG 366 far 0 98 0 - 5.2-7.5 QB ALA 61 - H ARG 366 far 0 76 0 - 5.9-7.5 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.1-12.0 Violated in 4 structures by 0.01 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.91: QG ARG 66 + H ARG 66 OK 91 99 93 100 1.6-3.5 2.1/941=83, 4.3=59, 953/210=41, 8230/944=36...(17) QG ARG 66 - H ARG 366 far 0 99 0 - 4.0-7.2 QB ALA 95 - H ARG 66 far 0 60 0 - 6.2-8.7 QG ARG 74 - H ARG 66 far 0 100 0 - 7.3-10.5 QB ALA 95 - H ARG 366 far 0 60 0 - 7.3-9.4 QB ALA 43 - H ARG 366 far 0 68 0 - 7.6-10.2 QB ALA 43 - H ARG 66 far 0 68 0 - 8.0-9.6 QG ARG 74 - H ARG 366 far 0 100 0 - 9.4-14.4 Violated in 6 structures by 0.09 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.95: HB3 LEU 65 + H ARG 66 OK 95 100 95 100 1.7-3.8 4.2=79, 3.1/946=52, 933/4.6=40, 3.1/947=39...(18) HB3 LEU 65 - H ARG 366 far 0 100 0 - 5.3-7.9 HB3 LEU 89 - H ARG 66 far 0 87 0 - 7.0-9.3 HB3 LEU 86 - H ARG 366 far 0 95 0 - 8.0-10.4 HB3 LEU 86 - H ARG 66 far 0 95 0 - 8.7-11.6 HB3 LEU 89 - H ARG 366 far 0 87 0 - 8.9-11.8 HB3 LEU 93 - H ARG 66 far 0 87 0 - 9.6-13.9 Violated in 8 structures by 0.08 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.92: QG2 VAL 88 + H ARG 66 OK 92 100 93 100 1.5-3.7 3162=80, 8234/3.0=74, 3145/3.3=64, 2.1/945=52...(15) QG2 VAL 88 - H ARG 366 far 0 100 0 - 5.0-7.2 Violated in 4 structures by 0.12 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 4.61 A increased from 3.88 A): 1 out of 7 assignments used, quality = 0.86: QG1 VAL 88 + H ARG 66 OK 86 98 88 100 1.4-4.1 2.1/944=89, 2767=83, 8199/941=81, 2364/943=63...(20) QD2 LEU 86 - H ARG 366 far 0 68 0 - 6.0-10.4 QD2 LEU 86 - H ARG 66 far 0 68 0 - 6.1-9.5 QG1 VAL 88 - H ARG 366 far 0 98 0 - 6.2-8.1 QD1 LEU 93 - H ARG 66 far 0 85 0 - 9.2-12.7 Violated in 7 structures by 0.17 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + H ARG 66 OK 94 100 95 100 1.6-4.4 3.1/943=64, 4.9=63, 2.1/947=54, 936/4.6=45...(15) QD1 LEU 65 - H ARG 366 poor 20 100 20 - 2.8-6.2 QD1 LEU 87 - H ARG 366 far 4 85 5 - 3.6-6.9 QD1 LEU 87 - H ARG 66 far 2 85 3 - 4.3-7.1 QD1 LEU 84 - H ARG 66 far 0 85 0 - 5.0-8.6 QD2 LEU 89 - H ARG 66 far 0 81 0 - 5.2-8.9 QD1 LEU 84 - H ARG 366 far 0 85 0 - 8.4-10.2 QD2 LEU 89 - H ARG 366 far 0 81 0 - 8.8-11.3 QD2 LEU 45 - H ARG 366 far 0 60 0 - 8.8-11.4 QD2 LEU 45 - H ARG 66 far 0 60 0 - 9.1-11.0 Violated in 2 structures by 0.01 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.90: QD2 LEU 65 + H ARG 66 OK 90 100 90 100 3.3-5.1 4.9=88, 2.1/946=85, 3.1/943=76, 168/3.6=75...(18) HG2 ARG 44 - H ARG 66 far 17 100 18 - 3.7-8.8 QD2 LEU 65 - H ARG 366 poor 12 100 33 38 3.1-6.2 8295/4.3=14, 2360/2441=13, ~2427=7, 2405/209=6...(6) HG2 ARG 44 - H ARG 366 far 0 100 0 - 6.7-10.0 Violated in 3 structures by 0.05 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.50 A increased from 5.00 A): 2 out of 8 assignments used, quality = 0.76: QD2 LEU 62 + H ARG 66 OK 70 93 75 100 4.1-5.5 3148/944=75, 8207/945=56, 5.9/2319=52, 2261/946=50...(12) QD2 LEU 62 + H ARG 366 OK 20 93 25 86 4.4-7.6 2374/5.0=31, 2367/4.4=28, 2366/4.4=28, 2262/2767=22...(10) HB3 ARG 44 - H ARG 66 far 2 76 3 - 5.3-9.3 QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.7-10.2 QD1 LEU 73 - H ARG 366 far 0 98 0 - 7.2-10.5 HB3 ARG 44 - H ARG 366 far 0 76 0 - 7.4-10.6 Violated in 3 structures by 0.01 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.50 A increased from 4.71 A): 1 out of 7 assignments used, quality = 0.84: HD2 ARG 66 + H GLU 67 OK 84 89 95 100 1.2-5.8 2.5/953=95, 6.0=76, ~2462=55, ~2235=55...(13) HD2 ARG 66 - H GLU 367 poor 11 89 28 44 3.9-9.1 8286/7.5=12, 184/3.6=10, 2441/209=9, 1.8/2434=7...(7) HA CYS 69 - H GLU 67 far 10 97 10 - 5.3-6.9 HA CYS 69 - H GLU 367 lone 2 97 35 7 3.6-6.9 2556/957=2, 203/1833=1 HB2 CYS 49 - H GLU 67 far 0 71 0 - 8.4-12.9 HB2 CYS 49 - H GLU 367 far 0 71 0 - 8.7-11.6 HB2 PHE 92 - H GLU 67 far 0 100 0 - 9.0-12.4 Violated in 7 structures by 0.08 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.90 A increased from 3.67 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLU 67 + H GLU 67 OK 97 100 98 100 2.6-4.0 2472=89, 2.5/951=84, 1.8/2468=69, 2454/214=41...(13) HG2 GLU 67 - H GLU 367 far 0 100 0 - 8.3-12.3 HG2 GLU 85 - H GLU 67 far 0 92 0 - 9.6-12.4 Violated in 4 structures by 0.03 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 11 assignments used, quality = 0.95: QB GLU 67 + H GLU 67 OK 95 100 98 97 2.0-2.4 2479=76, 2.5/950=35, 2.5/2468=31, 4.0/217=26...(13) HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.9-7.3 QB GLN 71 - H GLU 67 far 0 87 0 - 5.0-7.0 QG GLU 90 - H GLU 367 far 0 89 0 - 6.1-11.4 QB GLU 67 - H GLU 367 far 0 100 0 - 6.9-10.6 QB GLN 71 - H GLU 367 far 0 87 0 - 7.5-11.1 QG GLU 90 - H GLU 67 far 0 89 0 - 7.8-12.2 HB2 PRO 112 - H GLU 67 far 0 71 0 - 7.9-10.2 HB3 GLN 64 - H GLU 367 far 0 87 0 - 8.4-13.3 QB GLU 85 - H GLU 67 far 0 100 0 - 8.8-11.1 QB GLN 59 - H GLU 367 far 0 95 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 4.16 A increased from 3.33 A): 1 out of 5 assignments used, quality = 0.98: QB ARG 66 + H GLU 67 OK 98 98 100 100 1.4-4.0 3.8=100 QB ARG 66 - H GLU 367 far 0 98 0 - 4.7-7.5 QB ALA 61 - H GLU 67 far 0 76 0 - 6.8-7.6 HB2 LYS 80 - H GLU 67 far 0 100 0 - 6.8-11.5 QB ALA 61 - H GLU 367 far 0 76 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 8 assignments used, quality = 0.89: QG ARG 66 + H GLU 67 OK 89 92 98 100 1.9-3.9 4.5=77, 2462/951=62, 942/210=61, 2456/950=43...(18) QG ARG 66 - H GLU 367 far 0 92 0 - 4.6-7.2 QB ALA 63 - H GLU 367 far 0 65 0 - 5.3-7.2 QB ALA 63 - H GLU 67 far 0 65 0 - 5.8-7.6 QG ARG 74 - H GLU 67 far 0 97 0 - 6.6-9.8 QG ARG 74 - H GLU 367 far 0 97 0 - 9.3-14.8 Violated in 1 structures by 0.02 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 7 assignments used, quality = 0.88: HB3 LEU 65 + H GLU 67 OK 88 98 90 100 4.1-5.2 943/210=86, 6.2/214=53, 3.1/957=49, 7.2/953=39...(14) HB3 LEU 65 - H GLU 367 far 0 98 0 - 5.9-9.1 HB3 LEU 86 - H GLU 367 far 0 83 0 - 9.1-11.6 HB3 LEU 89 - H GLU 67 far 0 71 0 - 9.4-11.1 HB3 LEU 86 - H GLU 67 far 0 83 0 - 9.4-13.1 Violated in 8 structures by 0.17 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 5.27 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 5.40 A increased from 4.55 A): 2 out of 8 assignments used, quality = 0.93: QD2 LEU 68 + H GLU 67 OK 85 92 93 100 4.2-5.1 2463/951=90, 970/963=81, 2457/950=66, 2451/2468=62...(13) HG LEU 65 + H GLU 67 OK 54 99 55 100 4.1-6.1 5.0/210=72, 3.0/954=68, 2.1/957=55, 6.9/214=42...(10) QD2 LEU 87 - H GLU 67 poor 18 89 20 - 3.9-7.1 QD2 LEU 87 - H GLU 367 poor 7 89 25 33 3.8-7.6 8226/3.6=27, 2.1/957=8 HG LEU 65 - H GLU 367 far 2 99 3 - 5.0-9.9 QD2 LEU 68 - H GLU 367 far 0 92 0 - 7.0-9.2 Violated in 2 structures by 0.01 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 1 out of 11 assignments used, quality = 0.67: QD1 LEU 65 + H GLU 67 OK 67 100 68 100 3.9-6.1 946/210=85, 3.1/954=69, 6.5/214=50, 6.7/953=44...(14) QD1 LEU 65 - H GLU 367 far 17 100 18 - 4.4-8.1 QD1 LEU 87 - H GLU 67 poor 17 85 28 72 4.4-7.0 2431/3.6=39, 2427/3.8=18, 6.6/3164=13, 2556/8.5=12...(8) QD1 LEU 84 - H GLU 67 far 11 85 13 - 4.6-8.1 QD1 LEU 87 - H GLU 367 poor 9 85 30 37 3.2-7.4 2431/3.6=19, 2413/4.4=9, 2427/3.9=8, 2.1/956=4 QD1 LEU 84 - H GLU 367 far 0 85 0 - 7.2-10.4 QD2 LEU 89 - H GLU 67 far 0 81 0 - 7.5-10.5 QD2 LEU 45 - H GLU 367 far 0 60 0 - 7.6-9.9 QD2 LEU 45 - H GLU 67 far 0 60 0 - 8.9-12.1 Violated in 6 structures by 0.15 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.3-3.2 4.6=39, 987/3.7=39, 2515/971=29, 4.7/970=29...(14) H GLN 105 - H ALA 116 far 0 61 0 - 6.7-10.0 H CYS 69 - H LEU 368 far 0 100 0 - 6.7-9.8 H GLU 60 - H ALA 116 far 0 62 0 - 7.4-9.5 H GLN 105 - H ALA 416 far 0 61 0 - 7.5-9.9 H GLU 60 - H ALA 416 far 0 62 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.3-3.6 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 4.9-5.4 HA ALA 117 - H ALA 416 far 0 42 0 - 5.9-8.7 HA LEU 118 - H ALA 116 far 0 48 0 - 6.5-7.6 HA GLU 67 - H LEU 368 far 0 100 0 - 6.6-10.0 HA2 GLY 57 - H ALA 116 far 0 70 0 - 8.2-11.1 HA2 GLY 57 - H ALA 416 far 0 70 0 - 8.5-12.0 HA LEU 86 - H LEU 68 far 0 71 0 - 9.1-13.8 HA GLU 60 - H ALA 116 far 0 69 0 - 9.3-11.3 HA GLU 60 - H LEU 68 far 0 99 0 - 9.4-11.3 HA GLU 60 - H LEU 368 far 0 99 0 - 9.8-12.7 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 14 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.5-2.9 2.9=100 HA GLU 114 - H ALA 116 far 9 69 13 - 3.7-5.6 HA ALA 63 - H LEU 368 far 0 78 0 - 5.8-9.0 HD2 PRO 58 - H ALA 116 far 0 65 0 - 5.9-8.9 HA LEU 96 - H ALA 116 far 0 64 0 - 6.0-10.5 HA LEU 96 - H ALA 416 far 0 64 0 - 6.1-10.3 HA GLU 114 - H ALA 416 far 0 69 0 - 6.9-9.6 HA ALA 63 - H LEU 68 far 0 78 0 - 7.2-8.9 HD2 PRO 58 - H ALA 416 far 0 65 0 - 7.6-10.7 HA ALA 63 - H ALA 116 far 0 49 0 - 8.8-11.9 HA GLU 85 - H LEU 68 far 0 99 0 - 9.2-13.0 HA LEU 68 - H LEU 368 far 0 96 0 - 9.2-11.2 HA ALA 42 - H LEU 68 far 0 83 0 - 9.5-11.6 HA ALA 42 - H LEU 368 far 0 83 0 - 9.7-12.7 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 8 assignments used, quality = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 99 1.8-3.3 217=85, 3.3/973=56, 2468/2476=24, 950/2477=24...(14) QE PHE 47 - H LEU 368 far 4 73 5 - 3.7-6.4 QE PHE 47 - H LEU 68 far 2 73 3 - 1.6-6.5 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 4.4-8.2 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 4.8-9.7 HH2 TRP 72 - H LEU 68 far 0 100 0 - 5.7-9.6 HH2 TRP 72 - H LEU 368 far 0 100 0 - 6.0-8.4 H GLU 67 - H LEU 368 far 0 100 0 - 6.5-10.1 Violated in 1 structures by 0.01 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 1.7-3.2 1688/982=81, 162/2.9=62, ~117=58, ~176=44...(20) QE PHE 92 - H ALA 416 far 10 98 10 - 4.9-8.1 Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.02 A increased from 4.73 A): 2 out of 10 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 99 100 100 100 2.4-4.6 1687/982=86, 2.2/964=78, ~162=43, ~1657=39...(11) HE22 GLN 59 + H ALA 116 OK 50 99 53 96 3.9-5.4 856/2.9=54, ~850=41, 868/6.4=36, ~1658=31...(13) HE22 GLN 59 - H ALA 416 poor 19 99 28 68 2.9-7.1 856/2.9=26, ~850=19, ~1658=14, 1.7/165=13...(10) H LEU 96 - H ALA 416 far 14 95 15 - 4.0-8.7 QD PHE 92 - H ALA 416 poor 12 100 25 47 4.2-7.4 ~1657=15, ~162=14, 1656/2.9=10, 148/3358=9...(8) H LEU 96 - H ALA 116 far 0 95 0 - 5.8-9.3 HE22 GLN 107 - H ALA 116 far 0 78 0 - 7.3-10.9 H PHE 50 - H LEU 68 far 0 40 0 - 7.5-10.3 H PHE 50 - H LEU 368 far 0 40 0 - 7.7-10.2 QD PHE 92 - H LEU 68 far 0 71 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 12 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.4-3.6 3.6=85, 2.1/982=68, 3.0/630=53, 5.0/1662=20...(11) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.5-2.8 3.0=100 HA LEU 65 - H LEU 68 poor 15 53 28 - 3.1-5.2 HA GLN 59 - H ALA 116 far 0 87 0 - 4.3-6.4 HA LEU 89 - H ALA 416 far 0 100 0 - 5.8-10.6 HA ALA 115 - H ALA 416 far 0 100 0 - 5.8-8.9 HA GLN 59 - H ALA 416 far 0 87 0 - 6.4-8.2 HA ALA 116 - H ALA 416 far 0 95 0 - 6.4-8.7 HA LEU 89 - H ALA 116 far 0 100 0 - 7.2-9.0 HA LEU 65 - H LEU 368 far 0 53 0 - 8.0-10.7 HA LEU 89 - H LEU 68 far 0 72 0 - 9.2-13.1 QA GLY 106 - H ALA 116 far 0 93 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.50 A increased from 5.09 A): 1 out of 10 assignments used, quality = 0.74: HA CYS 69 + H LEU 68 OK 74 78 95 100 4.8-5.7 2.9/959=98, 6.4=64, 6.3/970=53, 6.3/971=52...(7) HB2 PHE 92 - H ALA 416 far 9 69 13 - 3.3-8.1 HD2 ARG 66 - H LEU 68 far 7 100 8 - 2.9-7.9 HB2 PHE 92 - H ALA 116 far 7 69 10 - 5.0-7.0 HA CYS 69 - H LEU 368 far 6 78 8 - 5.5-8.0 HD2 ARG 66 - H LEU 368 far 5 100 5 - 5.3-10.4 HB2 CYS 49 - H LEU 68 far 0 95 0 - 7.2-11.7 HD2 ARG 66 - H ALA 116 far 0 71 0 - 9.1-12.6 HB2 CYS 49 - H LEU 368 far 0 95 0 - 9.1-12.4 HB2 PHE 92 - H LEU 68 far 0 99 0 - 9.8-13.4 Violated in 1 structures by 0.01 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 1 out of 11 assignments used, quality = 0.92: QD2 LEU 68 + H LEU 68 OK 92 100 93 100 1.6-3.1 809/2.9=67, 2534=67, 2.1/971=63, 2.1/2528=43...(11) QG2 VAL 119 - H ALA 116 poor 19 65 30 - 2.7-5.5 QD2 LEU 87 - H LEU 68 far 2 60 3 - 3.5-7.8 QD2 LEU 87 - H LEU 368 far 0 60 0 - 4.8-8.8 HG LEU 65 - H LEU 68 far 0 99 0 - 5.4-7.2 QG2 VAL 119 - H ALA 416 far 0 65 0 - 7.1-9.3 HG LEU 65 - H ALA 116 far 0 70 0 - 7.7-12.3 HG LEU 65 - H LEU 368 far 0 99 0 - 7.8-12.6 QD2 LEU 68 - H LEU 368 far 0 100 0 - 8.6-10.9 Violated in 5 structures by 0.08 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 68 + H LEU 68 OK 99 99 100 100 1.7-3.9 2.1/970=74, 2514=62, 195/2.9=54, 2.1/2528=47...(12) QD1 LEU 68 - H LEU 368 far 0 99 0 - 7.1-10.0 Violated in 2 structures by 0.01 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A): 1 out of 18 assignments used, quality = 0.90: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.3-3.6 3.7=100 QB ALA 117 - H ALA 116 poor 14 68 20 - 3.8-4.3 HB2 ARG 44 - H LEU 68 far 2 60 3 - 3.1-7.6 HB2 ARG 44 - H LEU 368 far 2 60 3 - 3.9-7.4 HB2 LEU 96 - H ALA 416 far 0 64 0 - 4.1-8.4 HG3 ARG 70 - H LEU 68 far 0 100 0 - 4.3-9.0 QB ALA 117 - H ALA 416 far 0 68 0 - 4.6-6.4 HB2 LEU 96 - H ALA 116 far 0 64 0 - 4.7-9.6 QB ALA 63 - H LEU 368 far 0 87 0 - 5.2-7.4 QB ALA 63 - H LEU 68 far 0 87 0 - 6.7-8.0 HB3 LEU 68 - H LEU 368 far 0 90 0 - 6.9-9.9 QB ALA 63 - H ALA 116 far 0 56 0 - 7.3-10.2 QB ALA 63 - H ALA 416 far 0 56 0 - 7.8-11.1 QG ARG 108 - H ALA 416 far 0 72 0 - 8.0-14.2 QG ARG 108 - H ALA 116 far 0 72 0 - 9.1-11.7 HG3 ARG 70 - H LEU 368 far 0 100 0 - 9.8-12.4 Violated in 1 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 1 out of 23 assignments used, quality = 0.61: QB GLU 67 + H LEU 68 OK 61 73 95 88 1.9-3.4 4.0=46, 3.3/963=38, 2463/970=22, 2.5/2477=22...(8) HB3 PRO 58 - H ALA 116 far 0 48 0 - 3.8-6.1 QB GLU 114 - H ALA 116 far 0 59 0 - 4.0-5.4 QB GLN 59 - H ALA 116 far 0 65 0 - 4.1-7.0 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.2-5.9 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.3-7.5 HB2 LEU 118 - H ALA 116 far 0 48 0 - 5.1-7.8 QB GLN 59 - H ALA 416 far 0 65 0 - 5.4-7.1 HB3 PRO 58 - H ALA 416 far 0 48 0 - 5.6-8.1 HG2 PRO 109 - H ALA 416 far 0 69 0 - 5.8-10.4 QB GLU 67 - H LEU 368 far 0 73 0 - 5.9-9.2 QB GLN 105 - H ALA 416 far 0 72 0 - 6.7-9.6 HB2 PRO 112 - H ALA 416 far 0 72 0 - 6.9-10.4 QB GLN 105 - H ALA 116 far 0 72 0 - 6.9-10.9 QB PRO 75 - H LEU 68 far 0 98 0 - 8.0-10.7 QB GLU 114 - H ALA 416 far 0 59 0 - 8.0-10.5 HG3 PRO 97 - H ALA 116 far 0 72 0 - 8.4-13.3 QG PRO 126 - H ALA 116 far 0 34 0 - 8.4-20.2 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.5-11.7 HB2 LEU 118 - H ALA 416 far 0 48 0 - 9.5-13.1 HB2 PRO 112 - H LEU 68 far 0 100 0 - 9.8-12.7 HG3 PRO 40 - H LEU 368 far 0 95 0 - 9.9-14.0 QB GLN 59 - H LEU 368 far 0 96 0 - 9.9-12.2 Violated in 2 structures by 0.02 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 0 out of 18 assignments used, quality = 0.00: HG LEU 118 - H ALA 116 poor 17 64 35 76 3.5-5.1 3913/565=35, 3888/3.6=31, 1293/533=17, 6.9/1693=16...(7) HB3 GLU 113 - H ALA 416 far 3 36 8 - 3.6-8.2 HB2 LEU 93 - H ALA 416 lone 2 58 43 7 1.5-6.1 3280/533=5, 1683/1691=2 HB2 LEU 93 - H ALA 116 far 0 58 0 - 4.5-9.1 QB ARG 46 - H LEU 68 far 0 76 0 - 4.8-6.5 HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.0-7.4 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.0-7.6 HB VAL 104 - H ALA 116 far 0 56 0 - 5.3-7.7 HB3 GLN 101 - H ALA 116 far 0 72 0 - 6.4-10.9 HB3 GLN 101 - H ALA 416 far 0 72 0 - 6.6-11.6 HB VAL 104 - H ALA 416 far 0 56 0 - 7.3-10.6 HG LEU 122 - H ALA 116 far 0 64 0 - 8.3-10.8 HB3 GLU 81 - H LEU 68 far 0 99 0 - 8.4-16.5 QB ARG 46 - H LEU 368 far 0 76 0 - 8.4-11.7 HB2 ARG 74 - H LEU 68 far 0 68 0 - 8.5-13.4 HG LEU 118 - H ALA 416 far 0 64 0 - 8.7-11.8 HB2 LEU 65 - H ALA 116 far 0 72 0 - 9.3-10.9 HB3 GLU 125 - H ALA 116 far 0 65 0 - 9.5-17.0 Violated in 14 structures by 0.19 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 1 out of 20 assignments used, quality = 0.21: HA GLU 113 + H ALA 116 OK 21 65 33 97 3.1-5.4 1623/2.9=67, 575/533=33, 2.9/634=32, 567/630=25...(13) HA ARG 66 - H LEU 68 far 3 44 8 - 3.3-6.1 HA GLU 113 - H ALA 416 far 0 65 0 - 4.2-7.1 HA ARG 48 - H LEU 368 far 0 68 0 - 4.5-6.9 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.0-8.0 HA VAL 104 - H ALA 116 far 0 63 0 - 6.4-8.6 HA2 GLY 110 - H ALA 416 far 0 99 0 - 6.5-13.2 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.5-9.4 HD3 PRO 58 - H ALA 416 far 0 97 0 - 6.6-10.1 HD3 PRO 112 - H ALA 416 far 0 85 0 - 6.9-12.0 HD2 PRO 97 - H ALA 116 far 0 99 0 - 7.1-12.3 HA ARG 48 - H LEU 68 far 0 68 0 - 7.3-10.6 HA2 GLY 110 - H ALA 116 far 0 99 0 - 7.6-10.1 HD2 PRO 97 - H ALA 416 far 0 99 0 - 7.8-12.5 HA ARG 66 - H LEU 368 far 0 44 0 - 8.4-11.4 HA GLU 81 - H LEU 68 far 0 69 0 - 8.7-14.2 HD2 PRO 126 - H ALA 116 far 0 100 0 - 9.0-20.8 HD3 PRO 98 - H ALA 416 far 0 97 0 - 9.3-14.6 HA VAL 104 - H ALA 416 far 0 63 0 - 9.4-12.2 HD3 PRO 112 - H LEU 68 far 0 55 0 - 9.7-15.1 Violated in 16 structures by 0.77 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 1 out of 23 assignments used, quality = 0.41: QB GLU 67 + H LEU 68 OK 41 46 100 89 1.9-3.4 4.0=58, 3.3/217=31, 2.5/2476=24, 2.5/2477=21...(8) HB3 PRO 58 - H ALA 116 far 0 76 0 - 3.8-6.1 QB GLU 114 - H ALA 116 far 0 90 0 - 4.0-5.4 QB GLN 59 - H ALA 116 far 0 96 0 - 4.1-7.0 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.2-5.9 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.3-7.5 HB2 LEU 118 - H ALA 116 far 0 76 0 - 5.1-7.8 QB GLN 59 - H ALA 416 far 0 96 0 - 5.4-7.1 HB3 PRO 58 - H ALA 416 far 0 76 0 - 5.6-8.1 HG2 PRO 109 - H ALA 416 far 0 99 0 - 5.8-10.4 QB GLU 67 - H LEU 368 far 0 46 0 - 5.9-9.2 QB GLN 105 - H ALA 416 far 0 100 0 - 6.7-9.6 HB2 PRO 112 - H ALA 416 far 0 100 0 - 6.9-10.4 QB GLN 105 - H ALA 116 far 0 100 0 - 6.9-10.9 QB PRO 75 - H LEU 68 far 0 68 0 - 8.0-10.7 QB GLU 114 - H ALA 416 far 0 90 0 - 8.0-10.5 HG3 PRO 97 - H ALA 116 far 0 100 0 - 8.4-13.3 QG PRO 126 - H ALA 116 far 0 57 0 - 8.4-20.2 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.5-11.7 HB2 LEU 118 - H ALA 416 far 0 76 0 - 9.5-13.1 HB2 PRO 112 - H LEU 68 far 0 72 0 - 9.8-12.7 HG3 PRO 40 - H LEU 368 far 0 64 0 - 9.9-14.0 QB GLN 59 - H LEU 368 far 0 65 0 - 9.9-12.2 Violated in 1 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 62 + H ALA 116 far 10 100 10 - 4.2-6.4 HB3 ARG 44 + H LEU 368 far 5 62 8 - 4.5-7.2 HB3 ARG 44 + H LEU 68 far 3 62 5 - 4.3-8.4 QD2 LEU 62 + H ALA 416 far 0 100 0 - 6.2-7.5 QD1 LEU 73 + H LEU 68 far 0 72 0 - 6.8-10.2 QD1 LEU 73 + H LEU 368 far 0 72 0 - 7.1-11.1 QD2 LEU 62 + H LEU 368 far 0 71 0 - 7.9-10.3 QD2 LEU 62 + H LEU 68 far 0 71 0 - 7.9-9.6 Violated in 17 structures by 0.41 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 6 assignments used, quality = 0.43: QD1 LEU 62 + H ALA 116 OK 43 96 45 100 2.4-5.2 1619/2.9=87, 3885/3.0=60, 1288/630=52, 1299/533=50...(14) QD1 LEU 62 - H ALA 416 far 5 96 5 - 4.6-7.1 QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.2-12.0 QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.2-10.8 Violated in 18 structures by 1.54 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 15 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 116 far 2 90 3 - 4.5-6.9 QD2 LEU 89 + H ALA 416 far 2 90 3 - 4.6-10.3 QD1 LEU 87 + H LEU 68 far 2 62 3 - 4.4-8.3 QD1 LEU 87 + H LEU 368 far 0 62 0 - 5.1-8.3 QD1 LEU 65 + H LEU 68 far 0 72 0 - 5.4-7.3 QD1 LEU 84 + H LEU 68 far 0 62 0 - 6.4-8.7 QD1 LEU 65 + H ALA 116 far 0 100 0 - 6.5-9.5 QD2 LEU 45 + H LEU 368 far 0 46 0 - 6.6-10.1 QD1 LEU 65 + H LEU 368 far 0 72 0 - 6.7-10.0 QD2 LEU 45 + H LEU 68 far 0 46 0 - 7.2-10.3 QD1 LEU 65 + H ALA 416 far 0 100 0 - 7.8-9.5 QD1 LEU 84 + H LEU 368 far 0 62 0 - 8.4-12.3 QD2 LEU 89 + H LEU 68 far 0 59 0 - 9.6-12.4 Violated in 19 structures by 0.68 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 11 assignments used, quality = 0.75: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 1.6-3.1 809/2.9=73, 2534=66, 2.1/2514=49, 2463/4.0=43...(11) QG2 VAL 119 + H ALA 116 OK 27 100 30 91 2.7-5.5 1759/3.0=56, 3977/964=28, ~3959=26, ~3883=24...(13) QD2 LEU 87 - H LEU 68 far 1 51 3 - 3.5-7.8 QD2 LEU 87 - H LEU 368 far 0 51 0 - 4.8-8.8 HG LEU 65 - H LEU 68 far 0 72 0 - 5.4-7.2 QG2 VAL 119 - H ALA 416 far 0 100 0 - 7.1-9.3 HG LEU 65 - H ALA 116 far 0 100 0 - 7.7-12.3 HG LEU 65 - H LEU 368 far 0 72 0 - 7.8-12.6 QD2 LEU 68 - H LEU 368 far 0 66 0 - 8.6-10.9 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 10 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 116 - H ALA 416 far 0 100 0 - 3.7-6.2 HG3 GLN 91 - H LEU 68 far 0 38 0 - 5.7-9.6 HG3 GLN 91 - H ALA 416 far 0 63 0 - 7.2-10.6 HG3 GLN 91 - H LEU 368 far 0 38 0 - 7.3-11.3 HB2 LEU 73 - H LEU 368 far 0 70 0 - 7.4-12.2 HG3 GLN 91 - H ALA 116 far 0 63 0 - 7.9-12.6 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 9 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 1.6-2.9 1691=88, 2.9/630=50, 1295/533=39, 2.1/966=31...(14) QB ALA 115 - H ALA 416 far 5 100 5 - 3.4-5.8 HG LEU 62 - H ALA 116 far 5 99 5 - 3.5-6.5 HG LEU 62 - H ALA 416 far 0 99 0 - 6.3-9.9 HB3 LEU 45 - H LEU 68 far 0 66 0 - 7.8-11.1 HB3 LEU 45 - H LEU 368 far 0 66 0 - 8.1-11.4 HG LEU 62 - H LEU 368 far 0 69 0 - 8.2-12.8 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 19 assignments used, quality = 0.68: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.3-3.6 3.7=100 QB ALA 117 - H ALA 116 poor 20 100 20 - 3.8-4.3 HB2 ARG 44 - H LEU 68 far 1 49 3 - 3.1-7.6 HB2 ARG 44 - H LEU 368 far 1 49 3 - 3.9-7.4 HB2 LEU 96 - H ALA 416 far 0 83 0 - 4.1-8.4 HG3 ARG 70 - H LEU 68 far 0 71 0 - 4.3-9.0 QB ALA 117 - H ALA 416 far 0 100 0 - 4.6-6.4 HB2 LEU 96 - H ALA 116 far 0 83 0 - 4.7-9.6 QB ALA 63 - H LEU 368 far 0 44 0 - 5.2-7.4 QB ALA 63 - H LEU 68 far 0 44 0 - 6.7-8.0 HB3 LEU 68 - H LEU 368 far 0 68 0 - 6.9-9.9 QB ALA 63 - H ALA 116 far 0 71 0 - 7.3-10.2 QB ALA 63 - H ALA 416 far 0 71 0 - 7.8-11.1 QG ARG 108 - H ALA 416 far 0 100 0 - 8.0-14.2 HB3 LYS 80 - H LEU 68 far 0 42 0 - 8.9-12.7 QG ARG 108 - H ALA 116 far 0 100 0 - 9.1-11.7 HG3 ARG 70 - H LEU 368 far 0 71 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.94: HB2 CYS 69 + H CYS 69 OK 94 96 100 98 2.1-3.6 1.8/986=73, 2552=70, 2551/194=33, 6.0/987=20...(11) HD3 ARG 44 - H CYS 69 poor 7 85 28 32 1.4-5.1 312/91=12, 203/2.9=11, 209/986=8, 1799/4.1=5 HD3 ARG 44 - H CYS 369 far 2 85 3 - 3.8-7.1 HB2 CYS 69 - H CYS 369 far 0 96 0 - 4.3-8.8 HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.0-9.7 Violated in 3 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.97: HB3 CYS 69 + H CYS 69 OK 97 99 100 98 2.1-3.5 2545=72, 1.8/984=67, 4.7/198=32, 311/91=20...(10) HB3 CYS 69 - H CYS 369 far 0 99 0 - 4.0-7.8 Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 14 assignments used, quality = 0.54: HB2 LEU 68 + H CYS 69 OK 54 57 95 99 2.2-4.0 4.1=79, 3.7/959=53, 3.1/2515=41, 3.1/2535=35...(11) QB GLN 71 - H CYS 69 far 7 99 8 - 3.8-5.3 QB GLU 67 - H CYS 369 far 5 97 5 - 3.5-7.4 QB GLU 67 - H CYS 69 far 0 97 0 - 4.1-5.4 QG GLU 90 - H CYS 69 far 0 99 0 - 5.9-12.1 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.2-9.5 QG GLU 90 - H CYS 369 far 0 99 0 - 6.7-11.7 HB2 LEU 68 - H CYS 369 far 0 57 0 - 8.3-11.7 HB3 GLN 64 - H CYS 369 far 0 99 0 - 8.4-11.1 QB GLN 71 - H CYS 369 far 0 99 0 - 9.0-12.1 HG3 PRO 40 - H CYS 369 far 0 78 0 - 9.1-13.5 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.2-12.4 HG3 PRO 40 - H CYS 69 far 0 78 0 - 9.2-13.0 QB GLU 85 - H CYS 69 far 0 97 0 - 9.9-12.1 Violated in 3 structures by 0.06 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.82: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.3-3.6 3.5=100 HD3 ARG 70 + H ARG 70 OK 45 78 58 100 1.3-3.7 3.2/989=70, 3.0/2607=54, 1.8/2599=53, 3.0/2603=47...(18) HA CYS 69 - H ARG 370 far 0 68 0 - 5.3-7.3 HD3 ARG 70 - H ARG 370 far 0 78 0 - 5.9-8.8 Violated in 0 structures by 0.00 A. Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 100 2.1-2.8 3.3=88, 276/222=36, 2.5/2607=35, 2.5/2603=29...(17) QG PRO 75 - H ARG 70 far 0 98 0 - 4.3-7.3 HB2 GLU 81 - H ARG 70 far 0 87 0 - 5.1-13.1 QB ARG 70 - H ARG 370 far 0 89 0 - 5.1-7.6 QB GLU 76 - H ARG 70 far 0 100 0 - 6.6-12.3 QB GLU 76 - H ARG 370 far 0 100 0 - 6.9-12.5 QG PRO 75 - H ARG 370 far 0 98 0 - 7.5-10.2 QB GLN 82 - H ARG 70 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.72: QD1 LEU 87 + H ARG 70 OK 59 100 63 94 1.5-3.9 2560/2544=28, 2563/2551=28, 2573/3.3=23, 2574/2607=22...(14) QD1 LEU 84 + H ARG 70 OK 32 100 33 98 3.1-4.8 2996/3.0=74, 2.3/8249=52, 2573/3.3=34, 2574/2607=27...(10) ?HB3 LEU 73 - H ARG 70 far 14 95 15 - 3.7-5.6 QD1 LEU 87 - H ARG 370 lone 2 100 30 7 2.9-5.9 2563/2551=2, 3095/195=2, 2560/2544=1 QD1 LEU 84 - H ARG 370 far 0 100 0 - 5.1-8.8 QD1 LEU 65 - H ARG 70 far 0 95 0 - 5.3-7.6 QD1 LEU 65 - H ARG 370 far 0 95 0 - 7.2-10.1 QD2 LEU 89 - H ARG 70 far 0 100 0 - 8.7-11.1 QD2 LEU 45 - H ARG 70 far 0 97 0 - 9.8-12.3 Violated in 12 structures by 0.31 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.35 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.97: ?HB3 LEU 73 + H ARG 70 OK 97 100 98 100 3.7-5.6 2555/3.5=96, 208/136=89, 2559/2544=88, 2564/2551=88...(9) ?HB3 LEU 73 - H ARG 370 lone 5 100 45 11 3.2-7.6 1904/3.0=8, 1897/5.0=2 QD2 LEU 68 - H ARG 70 far 0 73 0 - 6.1-7.0 QD2 LEU 68 - H ARG 370 far 0 73 0 - 8.9-11.7 Violated in 2 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 = 0.93: ?HB3 LEU 73 + H ARG 70 OK 78 99 98 81 3.7-5.6 2554/3.5=55, 2561/2551=42, 2557/2544=27 QG2 VAL 88 + H ARG 70 OK 67 100 73 93 3.6-5.1 8232/4.7=75, 2561/2551=40, 6.6/990=29, 2554/3.5=24...(6) QG2 VAL 88 - H ARG 370 far 7 100 8 - 5.3-7.2 Violated in 1 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 0 out of 4 assignments used, quality = 0.00: HB3 TRP 72 + H ARG 74 far 2 100 3 - 5.2-6.5 HD3 ARG 78 + H ARG 74 far 0 100 0 - 6.0-10.4 HB3 TRP 72 + H ARG 374 far 0 100 0 - 6.7-10.1 HD3 ARG 78 + H ARG 374 far 0 100 0 - 7.8-15.0 Violated in 20 structures by 0.77 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.40: HD3 PRO 75 + H ARG 74 OK 40 68 60 97 1.3-2.5 1.8/313=71, 2704=42, 2688/314=24, 2677/3.9=24...(15) QD ARG 74 - H ARG 74 far 12 98 13 - 2.6-4.6 HD2 ARG 70 - H ARG 74 far 0 73 0 - 4.0-6.6 HD3 PRO 75 - H ARG 374 far 0 68 0 - 4.9-7.7 HD2 ARG 44 - H ARG 74 far 0 81 0 - 5.5-8.5 QD ARG 74 - H ARG 374 far 0 98 0 - 6.1-11.3 HD2 ARG 44 - H ARG 374 far 0 81 0 - 6.3-9.0 HD2 ARG 70 - H ARG 374 far 0 73 0 - 7.0-10.8 Violated in 18 structures by 0.95 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.26 A increased from 4.01 A): 2 out of 10 assignments used, quality = 0.91: QB ARG 70 + H ARG 74 OK 82 89 93 100 2.5-4.9 2.5/314=75, 2.5/3659=60, 3.2/2605=46, 2.5/2604=43...(12) QG PRO 75 + H ARG 74 OK 49 98 50 100 3.3-4.3 2.2/994=87, 2.2/313=87, 6.1=33, 4.8/292=31...(13) QB GLU 76 - H ARG 74 poor 20 100 20 - 3.8-8.1 QG PRO 75 - H ARG 374 far 7 98 8 - 4.0-7.8 QB ARG 70 - H ARG 374 far 7 89 8 - 4.3-8.1 HB2 GLU 81 - H ARG 74 far 0 87 0 - 6.0-11.4 QB GLN 82 - H ARG 74 far 0 100 0 - 6.5-10.0 QB GLU 76 - H ARG 374 far 0 100 0 - 6.8-11.6 HB2 GLU 81 - H ARG 374 far 0 87 0 - 8.0-13.5 QB GLN 82 - H ARG 374 far 0 100 0 - 9.6-14.3 Violated in 2 structures by 0.03 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.83 A increased from 3.61 A): 3 out of 16 assignments used, quality = 0.95: QE MET 83 + H ARG 74 OK 80 100 83 97 2.5-4.1 8128/290=39, 2648/3.6=39, 1635/5.0=38, 8122/5.4=34...(11) HB3 ARG 74 + H ARG 74 OK 63 63 100 100 2.1-3.6 3.9=97, 4.8/994=39, 4.8/313=38, ~1265=31...(12) HG2 ARG 70 + H ARG 74 OK 29 71 43 96 3.1-4.4 3659=58, 3.9/314=46, 3.0/2605=38, 2.5/995=35...(8) QB LEU 84 - H ARG 74 far 12 93 13 - 3.4-7.4 QB LEU 84 - H ARG 374 far 0 93 0 - 4.2-7.7 QD LYS 80 - H ARG 374 far 0 63 0 - 5.4-11.0 QD LYS 80 - H ARG 74 far 0 63 0 - 5.8-8.8 QE MET 83 - H ARG 374 far 0 100 0 - 5.9-9.7 HG2 ARG 70 - H ARG 374 far 0 71 0 - 6.3-9.7 HG2 ARG 78 - H ARG 74 far 0 100 0 - 6.5-10.3 HB3 ARG 74 - H ARG 374 far 0 63 0 - 6.6-10.7 HB2 LEU 86 - H ARG 74 far 0 100 0 - 6.9-12.1 HB2 LEU 86 - H ARG 374 far 0 100 0 - 7.4-12.5 HG2 ARG 78 - H ARG 374 far 0 100 0 - 8.3-16.2 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.90 A increased from 3.29 A): 0 out of 7 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 lone 8 56 93 14 2.3-3.9 213/314=14 HG3 ARG 70 - H ARG 74 far 7 90 8 - 3.4-5.7 HG3 ARG 70 - H ARG 374 far 0 90 0 - 4.6-8.9 HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.4-8.9 HB3 ARG 78 - H ARG 374 far 0 90 0 - 8.6-13.9 HB3 LEU 68 - H ARG 74 far 0 60 0 - 8.8-10.1 Violated in 2 structures by 0.02 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.99: HB2 LEU 73 + H ARG 74 OK 94 99 95 100 1.6-4.5 1.8/997=85, 4.6=79, 4.0/290=59, 3.1/1001=44...(15) ?HB3 LEU 73 + H ARG 74 OK 85 91 100 93 2.3-3.9 752/290=40, 2679/2704=38, 235/3.6=37, 1781/5.0=30...(10) HB2 LEU 73 - H ARG 374 poor 13 99 30 43 3.3-7.9 3.1/1929=17, 242/5.2=9, 3.1/1790=9, 243/5.2=6...(7) ?HB3 LEU 73 - H ARG 374 far 2 91 3 - 4.4-7.8 Violated in 0 structures by 0.00 A. Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 2.3-3.9 1900/4.6=61, 2681/2704=61, 2649/3.6=59, 1906/290=55...(13) ?HB3 LEU 73 - H ARG 374 far 2 100 3 - 4.4-7.8 QD2 LEU 68 - H ARG 74 far 0 73 0 - 8.8-10.4 Violated in 1 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H ARG 74 OK 97 100 98 100 1.3-4.8 5.0=89, 3.1/997=80, 106/290=62, 2.1/1002=45...(15) QD2 LEU 73 - H ARG 374 poor 17 100 25 66 3.7-7.0 2.1/1929=26, 1930/5.2=24, 1790=16, 3067/3026=9...(8) Violated in 3 structures by 0.03 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.4-4.8 5.0=84, 3.1/997=78, 2.1/1001=63, 4.7/290=60...(15) QD1 LEU 73 + H ARG 374 OK 48 99 60 81 2.0-6.5 1929=30, 1930/5.2=23, 1895/4.6=18, 237/3.6=14...(10) ?HB3 LEU 73 + H ARG 74 OK 23 39 100 61 2.3-3.9 755/290=31, 237/3.6=14, 283/291=14, 1777/5.0=10...(6) ?HB3 LEU 73 - H ARG 374 far 4 39 10 - 4.4-7.8 HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.4-10.3 HB3 ARG 44 - H ARG 374 far 0 81 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 9 assignments used, quality = 0.97: ?HB3 LEU 73 + H ARG 74 OK 86 97 100 89 2.3-3.9 754/290=41, 236/3.6=31, 1901/4.6=26, 2636/8.1=22...(9) HG LEU 73 + H ARG 74 OK 58 73 80 99 1.7-4.6 3.0/997=65, 2.1/1001=48, 5.4=45, 5.2/290=40...(13) QD1 LEU 84 + H ARG 74 OK 55 63 90 98 1.3-4.4 2683/313=50, 2996/314=38, 2680/2704=28, 1636/996=22...(18) QD1 LEU 87 - H ARG 74 poor 17 63 28 - 2.6-6.0 HG LEU 73 - H ARG 374 far 6 73 8 - 4.0-9.1 ?HB3 LEU 73 - H ARG 374 far 2 97 3 - 4.4-7.8 QD1 LEU 84 - H ARG 374 far 0 63 0 - 4.5-6.3 QD1 LEU 87 - H ARG 374 far 0 63 0 - 5.7-9.0 QD1 LEU 65 - H ARG 74 far 0 93 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 3 out of 10 assignments used, quality = 0.88: QG1 VAL 77 + H ARG 74 OK 62 96 78 83 2.2-4.8 2.1/1739=57, 2770/305=25, 2694/5.9=21, 8196/1929=17...(7) QG2 VAL 77 + H ARG 74 OK 61 100 70 87 2.3-5.0 1739=63, 1741/305=35, 1730/996=27, 1735/313=20 ?HB3 LEU 73 + H ARG 74 OK 20 100 100 20 2.3-3.9 2681/2704=20 QD2 LEU 86 - H ARG 74 far 12 100 13 - 3.9-8.2 QG1 VAL 77 - H ARG 374 far 12 96 13 - 3.7-7.0 ?HB3 LEU 73 - H ARG 374 far 2 100 3 - 4.4-7.8 QG2 VAL 77 - H ARG 374 far 0 100 0 - 4.7-8.7 QD2 LEU 86 - H ARG 374 far 0 100 0 - 6.4-10.4 QG1 VAL 88 - H ARG 374 far 0 90 0 - 9.4-12.4 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.38 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 1.5-4.2 2737=83, 1.8/1011=73, 2748/3.0=70, 5.0/294=50...(10) HG2 GLU 76 - H GLU 376 far 0 97 0 - 5.1-9.7 Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 2 out of 8 assignments used, quality = 0.93: QG1 VAL 77 + H GLU 76 OK 87 100 88 100 2.5-3.6 2.1/1741=66, 2763/294=59, 2779/1005=47, 2770=47...(12) QG2 VAL 77 + H GLU 76 OK 45 96 48 99 3.0-5.7 1741=82, 4.0/294=57, 2.1/2770=43, 4.3/296=37...(11) QG1 VAL 77 - H GLU 376 poor 14 100 33 44 1.8-5.0 2694/3.5=19, 8196/8.8=12, 2770=11, 3146/4.8=11 QG2 VAL 77 - H GLU 376 far 10 96 10 - 1.7-7.4 QD2 LEU 86 - H GLU 76 far 0 99 0 - 7.0-12.0 QD2 LEU 86 - H GLU 376 far 0 99 0 - 7.5-11.8 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 1 out of 6 assignments used, quality = 0.30: QD1 LEU 84 + H GLU 76 OK 30 99 30 99 4.1-6.7 3007/3.5=78, 2697/3.9=72, 3006/310=71, 2680/2705=40...(8) ?HB3 LEU 73 - H GLU 76 far 2 96 3 - 5.3-9.0 QD1 LEU 84 - H GLU 376 far 0 99 0 - 5.7-9.6 QD1 LEU 87 - H GLU 76 far 0 99 0 - 6.1-10.5 QD1 LEU 87 - H GLU 376 far 0 99 0 - 8.2-11.7 Violated in 19 structures by 0.66 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 9 assignments used, quality = 0.00: HB3 ARG 78 + H GLU 376 far 7 87 8 - 4.1-11.8 HG3 ARG 70 + H GLU 376 far 0 87 0 - 4.9-9.3 HB3 ARG 78 + H GLU 76 far 0 87 0 - 5.2-7.9 HG3 ARG 70 + H GLU 76 far 0 87 0 - 6.3-8.1 HB3 LYS 80 + H GLU 76 far 0 96 0 - 6.4-8.5 HB3 LYS 80 + H GLU 376 far 0 96 0 - 7.1-13.3 HB2 ARG 44 + H GLU 76 far 0 99 0 - 9.6-15.4 Violated in 20 structures by 0.92 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 8 assignments used, quality = 0.95: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.1-3.0 3.1=100 QG PRO 75 + H GLU 76 OK 65 76 100 85 1.7-3.2 2.2/310=39, 4.8=33, 2.2/311=28, 5.9/1012=16...(10) QG PRO 75 - H GLU 376 far 2 76 3 - 3.4-7.3 QB GLU 76 - H GLU 376 far 0 85 0 - 4.7-10.2 HB2 GLU 81 - H GLU 76 far 0 100 0 - 7.7-12.7 QB GLN 82 - H GLU 76 far 0 97 0 - 7.7-12.4 QB GLN 82 - H GLU 376 far 0 97 0 - 8.8-16.7 HB2 GLU 81 - H GLU 376 far 0 100 0 - 9.2-15.6 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 2.1-4.5 2741=94, 1.8/1005=83, 2755/294=58, ~2744=54...(11) HG3 GLU 76 - H GLU 376 far 10 100 10 - 3.8-11.4 HG2 PRO 40 - H GLU 376 far 0 78 0 - 6.5-13.9 HG2 PRO 40 - H GLU 76 far 0 78 0 - 7.0-12.7 HG2 GLU 41 - H GLU 76 far 0 65 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 1 out of 10 assignments used, quality = 0.34: HB3 ARG 74 + H GLU 76 OK 34 100 43 81 2.1-4.7 4.8/310=33, 3.9/305=29, 4.8/2705=25, 5.9/2719=22...(7) QE MET 83 - H GLU 76 poor 15 76 20 - 3.5-5.3 HG2 ARG 78 - H GLU 376 far 5 63 8 - 2.9-13.7 QE MET 83 - H GLU 376 far 2 76 3 - 4.0-9.5 HB3 ARG 74 - H GLU 376 far 0 100 0 - 6.1-12.1 HG LEU 84 - H GLU 376 far 0 78 0 - 6.3-11.3 HG2 ARG 78 - H GLU 76 far 0 63 0 - 6.4-9.7 HG LEU 84 - H GLU 76 far 0 78 0 - 6.8-9.9 HG LEU 87 - H GLU 76 far 0 96 0 - 9.1-13.6 HG LEU 86 - H GLU 76 far 0 98 0 - 9.6-15.5 Violated in 7 structures by 0.10 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 0 100 0 - 5.1-7.6 HB2 LYS 80 + H GLU 376 far 0 100 0 - 6.5-11.6 QB ARG 66 + H GLU 76 far 0 97 0 - 9.3-12.6 QB ARG 66 + H GLU 376 far 0 97 0 - 9.4-14.4 Violated in 20 structures by 2.55 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 100 2.3-4.1 2.5/1017=72, 1.8/2755=63, 5.0=59, 2779/2763=57...(11) HG2 GLU 76 - H VAL 377 far 0 57 0 - 5.5-11.6 Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.92 A increased from 3.49 A): 1 out of 6 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.5-3.8 4.0=97, 2.1/2763=71, 2.1/1737=71, 2759/295=55...(15) HB VAL 77 - H VAL 377 far 0 98 0 - 5.1-8.5 HB2 MET 83 - H VAL 77 far 0 83 0 - 5.8-7.5 HG3 GLU 81 - H VAL 377 far 0 83 0 - 8.2-15.1 HB2 MET 83 - H VAL 377 far 0 83 0 - 9.1-12.7 HG3 GLU 81 - H VAL 77 far 0 83 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 2.7-4.0 4.0=94, 3.1/294=69, 2.5/1015=59, 2.5/2755=48...(11) QG PRO 75 - H VAL 377 far 15 98 15 - 3.3-4.9 QG PRO 75 - H VAL 77 far 12 98 13 - 2.4-5.0 QB GLU 76 - H VAL 377 far 0 100 0 - 4.3-10.0 QB ARG 70 - H VAL 377 far 0 89 0 - 6.0-10.0 QB ARG 70 - H VAL 77 far 0 89 0 - 6.1-8.9 QB GLN 82 - H VAL 77 far 0 100 0 - 7.2-11.9 HB2 GLU 81 - H VAL 377 far 0 87 0 - 7.8-13.7 HB2 GLU 81 - H VAL 77 far 0 87 0 - 9.3-12.3 Violated in 4 structures by 0.01 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.86 A increased from 3.63 A): 1 out of 13 assignments used, quality = 0.64: QE MET 83 + H VAL 77 OK 64 71 95 96 2.7-4.2 1025/295=70, 1730/1737=58, 1638/4.0=40, 1643/6.4=14...(10) HG2 ARG 78 - H VAL 77 far 0 83 0 - 4.4-7.0 QD LYS 80 - H VAL 77 far 0 99 0 - 4.6-8.0 QD LYS 80 - H VAL 377 far 0 99 0 - 4.6-10.5 HG2 ARG 78 - H VAL 377 far 0 83 0 - 4.8-14.4 QB LEU 84 - H VAL 377 far 0 99 0 - 5.6-10.2 QE MET 83 - H VAL 377 far 0 71 0 - 6.0-10.1 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.0-8.7 HG2 ARG 70 - H VAL 377 far 0 100 0 - 6.3-10.8 QB LEU 84 - H VAL 77 far 0 99 0 - 7.3-9.8 HB2 LEU 86 - H VAL 77 far 0 90 0 - 9.9-15.2 Violated in 4 structures by 0.05 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + H VAL 77 far 2 100 3 - 4.3-5.7 HG3 ARG 70 + H VAL 377 far 0 100 0 - 5.0-10.2 HB3 ARG 78 + H VAL 377 far 0 100 0 - 6.5-12.4 HG3 ARG 70 + H VAL 77 far 0 100 0 - 6.7-9.7 Violated in 20 structures by 0.82 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.50 A increased from 4.59 A): 1 out of 4 assignments used, quality = 0.92: HD2 ARG 78 + H ARG 78 OK 92 100 93 100 4.0-5.9 2835=95, 3.5/1026=92, 1.8/1021=82, 3.0/2831=80...(13) HE2 LYS 80 - H ARG 78 poor 15 93 23 72 4.5-7.6 2877/5.7=29, 2893/7.9=27, 2874/8.6=22, 1029/4.6=18 HE2 LYS 80 - H ARG 378 far 2 93 3 - 5.4-11.6 HD2 ARG 78 - H ARG 378 far 0 100 0 - 6.2-14.1 Violated in 6 structures by 0.06 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.50 A increased from 4.74 A): 1 out of 3 assignments used, quality = 0.95: HD3 ARG 78 + H ARG 78 OK 95 100 95 100 4.2-5.7 2837=95, 3.5/1026=92, 3.0/2831=80, 1.8/2835=79...(12) HD3 ARG 78 - H ARG 378 far 0 100 0 - 6.4-12.9 HB3 TRP 72 - H ARG 78 far 0 100 0 - 7.5-11.1 Violated in 7 structures by 0.04 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 0 out of 3 assignments used, quality = 0.00: HG2 MET 83 + H ARG 78 far 2 100 3 - 4.8-6.8 HG2 MET 83 + H ARG 378 far 0 100 0 - 7.8-12.1 HB2 CYS 69 + H ARG 78 far 0 100 0 - 9.1-12.8 Violated in 20 structures by 1.10 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLU 76 + H ARG 78 far 5 100 5 - 4.3-6.0 HG2 GLU 76 + H ARG 378 far 0 100 0 - 6.1-13.0 HG2 GLU 81 + H ARG 78 far 0 68 0 - 7.4-10.6 HG2 GLU 81 + H ARG 378 far 0 68 0 - 7.5-13.1 HG2 GLU 85 + H ARG 78 far 0 100 0 - 9.6-12.4 Violated in 20 structures by 0.81 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.13 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 2.3-4.0 2759=100, 2.1/1738=72, 2774/295=66, 2.1/2764=66...(14) HB VAL 77 - H ARG 378 far 0 100 0 - 6.5-9.2 Violated in 5 structures by 0.03 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 13 assignments used, quality = 0.68: QE MET 83 + H ARG 78 OK 68 71 100 96 1.6-3.1 1018/295=42, 1730/1738=39, 1645/1026=34, 1647=33...(17) HG2 ARG 78 - H ARG 78 far 12 83 15 - 2.9-5.2 QD LYS 80 - H ARG 78 far 0 99 0 - 3.8-7.2 QD LYS 80 - H ARG 378 far 0 99 0 - 4.8-9.4 HG2 ARG 78 - H ARG 378 far 0 83 0 - 5.2-14.2 QB LEU 84 - H ARG 378 far 0 99 0 - 5.5-10.0 QE MET 83 - H ARG 378 far 0 71 0 - 6.6-10.0 QB LEU 84 - H ARG 78 far 0 99 0 - 7.2-9.4 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.4-10.2 HG2 ARG 70 - H ARG 378 far 0 100 0 - 7.7-12.9 HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 1 out of 8 assignments used, quality = 0.98: HB3 ARG 78 + H ARG 78 OK 98 100 100 98 2.5-3.5 4.1=63, 1645/1025=42, 1729/1738=40, 2.9/2831=35...(11) HB3 LYS 80 - H ARG 378 far 0 68 0 - 5.0-9.6 HG3 ARG 70 - H ARG 378 far 0 100 0 - 6.5-12.4 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.8-8.4 HB3 ARG 78 - H ARG 378 far 0 100 0 - 7.0-12.2 HG3 ARG 70 - H ARG 78 far 0 100 0 - 8.0-11.1 Violated in 1 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.96 A increased from 3.33 A): 2 out of 8 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.6-3.9 1738=93, 1730/1025=71, 2.1/2759=66, 2.1/2764=62...(15) QG1 VAL 77 + H ARG 78 OK 93 96 98 100 1.7-3.7 2764=83, 2.1/1738=68, 2.1/2759=66, 672/3.6=63...(17) QG1 VAL 77 - H ARG 378 far 2 96 3 - 4.2-7.7 QG2 VAL 77 - H ARG 378 far 0 100 0 - 5.1-8.8 QD2 LEU 86 - H ARG 78 far 0 100 0 - 6.7-9.8 QD2 LEU 86 - H ARG 378 far 0 100 0 - 9.2-11.2 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 = 0.94: QG1 VAL 77 + H VAL 77 OK 84 96 90 97 1.6-2.4 2763=46, 672/2.9=45, 2.1/1737=40, 2.1/2774=40...(11) QG2 VAL 77 + H VAL 77 OK 63 100 65 98 1.6-3.7 1737=45, 2.1/2763=42, 2.1/2774=40, 1730/1018=34...(13) QG2 VAL 77 - H VAL 377 far 0 100 0 - 3.9-8.0 QG1 VAL 77 - H VAL 377 far 0 96 0 - 3.9-6.3 QD2 LEU 86 - H VAL 77 far 0 100 0 - 7.1-10.3 QD2 LEU 86 - H VAL 377 far 0 100 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.93 A increased from 4.64 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 1.8-4.9 1.8/1030=88, 3.5/1035=80, 3.0/2830=71, 2839=69...(11) HE2 LYS 80 + H SER 79 OK 40 93 45 96 4.1-6.1 1039/4.6=46, 2877/3.0=40, ~2876=36, 285/6.2=34...(9) HE2 LYS 80 - H SER 379 far 0 93 0 - 6.1-11.5 HD2 ARG 78 - H SER 379 far 0 100 0 - 7.8-14.0 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.95: HD3 ARG 78 + H SER 79 OK 95 96 100 100 1.8-4.0 3.5/1035=72, 3.0/2830=63, 1.8/2839=53, 2838=52...(10) QB PRO 40 - H SER 79 far 0 73 0 - 5.3-9.1 HD3 ARG 78 - H SER 379 far 0 96 0 - 7.9-12.5 HB3 TRP 72 - H SER 79 far 0 100 0 - 8.8-14.2 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 3 assignments used, quality = 0.00: QG GLN 82 + H SER 79 far 2 63 3 - 3.7-6.3 QG GLN 82 + H SER 379 far 0 63 0 - 8.7-14.5 HG3 GLN 71 + H SER 79 far 0 73 0 - 9.8-13.1 Violated in 20 structures by 1.16 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 - 8.3-9.9 HG2 GLU 76 + H SER 379 far 0 57 0 - 8.3-16.2 Violated in 20 structures by 5.41 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 + H SER 379 far 0 81 0 - 4.4-9.6 HB2 LYS 80 + H SER 79 far 0 81 0 - 6.1-7.5 QB ARG 66 + H SER 79 far 0 98 0 - 9.9-12.8 Violated in 20 structures by 2.37 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 12 assignments used, quality = 0.95: QE MET 83 + H SER 79 OK 91 97 98 97 1.4-3.9 1645/1035=44, 1025/4.6=33, 1730/2766=26, 1650/4.6=24...(16) HG2 ARG 78 + H SER 79 OK 49 99 50 98 1.2-4.3 2.9/1035=58, 2830=51, 3.8/328=47, 3.0/1030=41...(9) QD LYS 80 - H SER 379 far 2 81 3 - 3.7-9.6 QD LYS 80 - H SER 79 far 0 81 0 - 4.1-6.9 QB LEU 84 - H SER 379 far 0 99 0 - 6.6-10.6 QB LEU 84 - H SER 79 far 0 99 0 - 7.0-9.6 HG2 ARG 78 - H SER 379 far 0 99 0 - 7.8-14.1 QE MET 83 - H SER 379 far 0 97 0 - 8.0-11.0 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.1-13.2 HG2 ARG 70 - H SER 79 far 0 87 0 - 8.9-11.9 HB2 LEU 86 - H SER 379 far 0 100 0 - 9.7-13.5 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 7 assignments used, quality = 0.85: HB3 ARG 78 + H SER 79 OK 85 87 100 98 1.4-3.6 3.0/328=58, 4.6=47, 2.9/2830=39, 3.5/1030=35...(11) HB3 LYS 80 - H SER 379 far 0 96 0 - 3.9-8.9 HB3 LYS 80 - H SER 79 far 0 96 0 - 6.7-7.4 HG3 ARG 70 - H SER 79 far 0 87 0 - 8.4-12.5 HB3 ARG 78 - H SER 379 far 0 87 0 - 9.4-13.1 HG3 ARG 70 - H SER 379 far 0 87 0 - 9.9-15.3 Violated in 1 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): 1 out of 7 assignments used, quality = 0.72: QG2 VAL 77 + H SER 79 OK 72 96 75 100 3.1-6.2 2766=94, 1729/1035=87, 4.3/321=73, 5.7/328=63...(13) QG1 VAL 77 - H SER 79 far 15 100 15 - 3.9-6.9 QG1 VAL 77 - H SER 379 far 2 100 3 - 5.8-10.0 QD2 LEU 86 - H SER 79 far 2 99 3 - 5.1-9.2 QG2 VAL 77 - H SER 379 far 0 96 0 - 6.9-10.7 QD2 LEU 86 - H SER 379 far 0 99 0 - 8.8-11.2 Violated in 10 structures by 0.22 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.9-3.8 1.8/1039=83, 2895=64, 3.6/1041=60, 731/2.9=59...(12) HE3 LYS 80 - H LYS 380 far 0 99 0 - 8.5-15.2 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 5 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.7-2.4 1.8/1037=75, 285/2.9=63, 2893=60, 2871/4.0=58...(16) HD2 ARG 78 - H LYS 380 far 0 87 0 - 5.2-9.7 HD2 ARG 78 - H LYS 80 far 0 87 0 - 5.3-9.4 HE2 LYS 80 - H LYS 380 far 0 100 0 - 9.1-15.0 HD2 ARG 66 - H LYS 80 far 0 99 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 12 assignments used, quality = 0.98: QD LYS 80 + H LYS 80 OK 91 93 98 100 1.9-3.6 2.5/1039=60, 5.1=59, 2.5/1041=58, 2.5/1037=57...(12) QE MET 83 + H LYS 80 OK 73 87 85 99 2.9-4.4 1639/2.9=73, 8123/1041=42, 1650=42, 1649/334=38...(14) HG2 ARG 78 - H LYS 80 far 2 95 3 - 4.4-8.6 QB LEU 84 - H LYS 80 far 0 100 0 - 5.2-7.2 QE MET 83 - H LYS 380 far 0 87 0 - 5.6-8.3 HG2 ARG 78 - H LYS 380 far 0 95 0 - 5.7-10.2 QB LEU 84 - H LYS 380 far 0 100 0 - 6.7-11.1 HG2 ARG 70 - H LYS 80 far 0 97 0 - 7.0-9.7 QD LYS 80 - H LYS 380 far 0 93 0 - 7.3-12.5 HB2 LEU 86 - H LYS 380 far 0 98 0 - 8.1-11.5 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 3 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.6-3.8 5.1=82, 3.6/1039=61, 3.6/1037=58, 1047/334=50...(10) 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 7 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.5-3.4 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.5-7.4 HB3 ARG 78 - H LYS 380 far 0 87 0 - 5.7-9.6 HG3 ARG 70 - H LYS 80 far 0 87 0 - 6.3-11.1 HB3 LYS 80 - H LYS 380 far 0 96 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.9 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.1-10.2 HB2 LYS 80 - H LYS 380 far 0 99 0 - 8.1-11.5 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 7 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 1.8-4.5 2.5/2896=75, 4.8/1049=71, 3.6/1047=64, 2894=63...(11) HD2 ARG 78 - H GLU 381 far 7 100 8 - 4.4-8.8 HD2 ARG 78 - H GLU 81 far 0 100 0 - 6.0-11.0 HD3 ARG 66 - H GLU 81 far 0 78 0 - 6.4-11.2 HD2 ARG 66 - H GLU 81 far 0 60 0 - 8.0-11.7 HD3 ARG 66 - H GLU 381 far 0 78 0 - 9.5-16.4 HE2 LYS 80 - H GLU 381 far 0 81 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.40 A increased from 4.55 A): 1 out of 8 assignments used, quality = 0.97: QD1 LEU 84 + H GLU 81 OK 97 100 98 100 3.6-5.4 1636/1649=85, 2861/3.6=79, 1080/337=63, 1074/350=61...(8) QD1 LEU 84 - H GLU 381 far 2 100 3 - 5.0-10.6 QD1 LEU 87 - H GLU 81 far 0 100 0 - 6.9-10.1 QD1 LEU 87 - H GLU 381 far 0 100 0 - 7.1-11.1 QD2 LEU 89 - H GLU 81 far 0 100 0 - 8.4-13.1 QD1 LEU 65 - H GLU 81 far 0 95 0 - 10.0-13.7 Violated in 6 structures by 0.06 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.92 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.3-5.0 3.0/1049=94, 3.0/1048=83, 5.4=78, 2.5/2896=72...(14) Violated in 1 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.97 A increased from 3.74 A): 1 out of 8 assignments used, quality = 0.96: HB3 LYS 80 + H GLU 81 OK 96 96 100 100 1.6-4.2 1.8/1049=94, 4.7=62, 1060/335=48, 4.0/334=45...(15) HB3 ARG 78 - H GLU 381 far 0 87 0 - 4.8-9.5 HG3 ARG 70 - H GLU 81 far 0 87 0 - 5.0-10.1 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.0-9.7 HG3 ARG 70 - H GLU 381 far 0 87 0 - 8.4-15.4 HB3 LYS 80 - H GLU 381 far 0 96 0 - 8.8-13.5 Violated in 1 structures by 0.01 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.29: HB2 LYS 80 + H GLU 81 OK 29 83 38 93 2.5-4.6 1.8/1048=45, 4.7=30, 4.0/334=26, 3.0/1047=24...(13) HB2 ARG 74 - H GLU 81 far 0 63 0 - 4.0-6.8 HB2 ARG 74 - H GLU 381 far 0 63 0 - 5.3-11.9 HB2 LYS 80 - H GLU 381 far 0 83 0 - 8.2-12.3 Violated in 18 structures by 0.62 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.27 A increased from 3.08 A): 1 out of 10 assignments used, quality = 0.85: HB2 GLU 81 + H GLU 81 OK 85 87 100 97 2.4-3.4 4.0=56, 1.8/2920=55, 2.9/1051=46, 2.9/2912=38...(11) QB GLN 82 - H GLU 81 far 5 100 5 - 3.5-5.8 QB GLN 82 - H GLU 381 far 0 100 0 - 4.3-12.0 QB ARG 70 - H GLU 81 far 0 89 0 - 4.5-7.2 QG PRO 75 - H GLU 81 far 0 98 0 - 4.9-9.1 HB2 GLU 81 - H GLU 381 far 0 87 0 - 7.0-14.1 QB ARG 70 - H GLU 381 far 0 89 0 - 7.9-13.0 QG PRO 75 - H GLU 381 far 0 98 0 - 8.4-12.6 QB GLU 76 - H GLU 81 far 0 100 0 - 8.9-11.5 QB GLU 76 - H GLU 381 far 0 100 0 - 9.3-14.5 Violated in 1 structures by 0.01 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 6 assignments used, quality = 0.80: HG3 GLU 81 + H GLU 81 OK 80 83 98 99 1.9-3.7 2.9/1050=63, 1.8/2912=59, 2.9/2920=53, 2913=49...(11) HB2 MET 83 - H GLU 81 far 0 83 0 - 4.1-6.5 HB2 MET 83 - H GLU 381 far 0 83 0 - 4.5-9.8 HB VAL 77 - H GLU 381 far 0 98 0 - 5.1-11.9 HB VAL 77 - H GLU 81 far 0 98 0 - 8.1-12.2 HG3 GLU 81 - H GLU 381 far 0 83 0 - 8.6-14.3 Violated in 2 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 98 99 100 100 1.8-2.6 1.8/1051=75, 2912=69, 2.9/1050=65, 2.9/2920=55...(11) QG GLN 82 + H GLU 81 OK 21 83 30 86 2.6-5.7 4.4/335=40, 4.3/350=32, 7.1/1050=14, 7.1/2920=14...(11) QG GLN 82 - H GLU 381 far 0 83 0 - 4.9-10.7 HG3 GLN 71 - H GLU 81 far 0 73 0 - 5.3-11.8 HG2 GLU 81 - H GLU 381 far 0 99 0 - 9.9-15.2 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 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.0-3.6 3.6=100 HA GLU 81 - H GLN 382 far 0 96 0 - 5.1-10.5 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 3 assignments used, quality = 0.76: HE2 LYS 80 + H GLN 82 OK 76 95 83 98 3.3-5.7 2871/1060=69, 2894/335=60, 285/2905=56, 2868/8.0=28...(7) HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.3-12.2 HE2 LYS 80 - H GLN 382 far 0 95 0 - 9.6-14.4 Violated in 3 structures by 0.03 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: QB PRO 40 + H GLN 82 far 0 100 0 - 7.8-11.3 Violated in 20 structures by 5.15 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.82 A increased from 3.22 A): 1 out of 5 assignments used, quality = 0.77: QG GLN 82 + H GLN 82 OK 77 81 100 95 1.7-3.7 4.4=65, 4.3/347=44, 1348/3.0=26, 6.7/1061=17...(11) QG GLN 82 - H GLN 382 far 0 81 0 - 6.1-12.4 HG3 GLN 71 - H GLN 82 far 0 89 0 - 7.3-13.8 QB GLU 90 - H GLN 82 far 0 100 0 - 9.2-13.4 QB GLU 90 - H GLN 382 far 0 100 0 - 9.3-13.6 Violated in 0 structures by 0.00 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 2 85 3 - 3.7-5.6 HG2 GLU 85 + H GLN 382 far 0 85 0 - 7.0-12.0 Violated in 20 structures by 1.06 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.88: HG3 GLU 81 + H GLN 82 OK 88 99 90 99 1.8-3.8 2914=77, 1.8/2911=51, 2.9/1062=50, 2913/335=43...(9) HB2 MET 83 - H GLN 82 far 7 99 8 - 3.3-5.6 HB2 MET 83 - H GLN 382 far 0 99 0 - 7.1-10.7 HG3 GLU 81 - H GLN 382 far 0 99 0 - 7.9-14.0 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 2 assignments used, quality = 0.00: HB2 ARG 74 + H GLN 82 far 2 92 3 - 3.4-6.6 HB2 ARG 74 + H GLN 382 far 0 92 0 - 8.0-13.0 Violated in 20 structures by 7.98 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.48: HB3 LYS 80 + H GLN 82 OK 48 96 53 95 3.3-6.3 1048/335=57, 3.0/2905=48, 2871/1054=31, 6.7/1062=23...(10) HG3 ARG 70 - H GLN 82 far 0 87 0 - 5.4-11.0 HB3 ARG 78 - H GLN 82 far 0 87 0 - 6.0-9.3 HB3 ARG 78 - H GLN 382 far 0 87 0 - 6.4-11.9 HB3 LYS 80 - H GLN 382 far 0 96 0 - 6.8-10.9 Violated in 17 structures by 0.62 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.58 A increased from 4.31 A): 1 out of 6 assignments used, quality = 0.77: HB3 MET 83 + H GLN 82 OK 77 89 90 97 3.6-4.7 3.8/347=71, 2.9/2982=45, 4.2/1646=37, 6.7/1056=30...(7) HG2 LYS 80 - H GLN 82 far 2 71 3 - 4.8-8.0 HB3 MET 83 - H GLN 382 far 0 89 0 - 7.5-10.3 HG2 LYS 80 - H GLN 382 far 0 71 0 - 8.2-12.3 Violated in 1 structures by 0.00 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.37 A increased from 3.50 A): 1 out of 7 assignments used, quality = 0.60: HB3 GLU 81 + H GLN 82 OK 60 60 100 100 2.5-4.3 4.6=85, 2.9/1058=73, 4.0/339=61, 1.8/2922=53...(10) QB ARG 70 - H GLN 82 far 0 97 0 - 4.9-8.2 QG PRO 75 - H GLN 82 far 0 87 0 - 6.0-10.2 HB3 GLU 81 - H GLN 382 far 0 60 0 - 6.4-12.7 QG PRO 75 - H GLN 382 far 0 87 0 - 7.9-12.4 QB GLU 76 - H GLN 82 far 0 78 0 - 9.0-12.2 QB ARG 70 - H GLN 382 far 0 97 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 2 out of 6 assignments used, quality = 0.97: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.0 3.5=100 HG3 GLN 91 + HE21 GLN 391 OK 47 95 53 95 2.1-7.2 1.8/3227=27, 1161/1.7=24, 3224=23, ~1163=19...(23) HB3 LEU 62 - HE21 GLN 391 poor 18 78 23 - 2.4-6.6 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 5.2-10.0 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 6.1-11.1 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.7-12.4 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 5.12 A increased from 4.31 A): 3 out of 9 assignments used, quality = 0.97: QB ALA 95 + HE21 GLN 91 OK 94 99 98 98 2.1-5.2 1719/1.7=63, 2.1/416=56, ~446=41, 1720=35...(9) QB ALA 95 + HE21 GLN 391 OK 29 99 55 53 1.6-6.4 1719/1.7=17, 2.1/416=13, 1720=11, ~446=10...(9) QG ARG 48 + HE21 GLN 91 OK 28 100 33 86 3.0-7.1 3.4/414=71, ~1995=44, 1162/1.7=17 QG ARG 66 - HE21 GLN 391 far 3 63 5 - 3.3-9.4 HG LEU 45 - HE21 GLN 91 far 2 100 3 - 5.2-11.8 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 6.6-10.8 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 7.7-11.7 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.0-12.5 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 2 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG2 GLN 91 + HE21 GLN 391 OK 37 99 40 93 1.7-6.9 3227=25, 1.8/1063=24, 1163/1.7=22, 3209/3.5=17...(23) HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 5.4-11.6 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.3-13.4 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 8.4-13.5 HG LEU 87 - HE21 GLN 391 far 0 78 0 - 9.3-13.3 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 1 out of 7 assignments used, quality = 0.27: QD ARG 74 + H MET 83 OK 27 92 40 73 1.3-6.4 7.7/1073=28, 1641/1648=27, 7.7/1072=27, ~2655=15 HA LEU 73 - H MET 83 far 4 71 5 - 5.3-7.9 HD2 ARG 70 - H MET 83 far 0 87 0 - 5.6-8.8 QD ARG 74 - H MET 383 far 0 92 0 - 7.0-13.9 HA LEU 73 - H MET 383 far 0 71 0 - 8.3-12.1 HD2 ARG 44 - H MET 83 far 0 65 0 - 9.3-13.9 HD2 ARG 70 - H MET 383 far 0 87 0 - 9.8-13.8 Violated in 20 structures by 6.09 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 0 out of 8 assignments used, quality = 0.00: HE2 LYS 80 + H MET 83 far 16 93 18 - 5.1-6.3 HD2 ARG 78 + H MET 83 far 2 100 3 - 5.2-9.4 HE2 LYS 80 + H MET 383 far 0 93 0 - 7.2-12.0 HD2 ARG 78 + H MET 383 far 0 100 0 - 7.4-11.2 HD3 ARG 66 + H MET 83 far 0 60 0 - 7.7-12.2 HD2 ARG 66 + H MET 383 far 0 78 0 - 8.8-14.5 HD3 ARG 66 + H MET 383 far 0 60 0 - 8.9-15.2 HD2 ARG 66 + H MET 83 far 0 78 0 - 9.3-12.2 Violated in 20 structures by 0.31 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 4.24 A increased from 3.39 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + H MET 83 OK 100 100 100 100 3.0-4.3 2984=91, 1.8/2981=64, 3.3/1648=53, ~2971=48...(13) HG2 MET 83 - H MET 383 far 2 100 3 - 4.5-8.6 HB2 CYS 69 - H MET 83 far 0 100 0 - 8.1-12.0 HB2 CYS 69 - H MET 383 far 0 100 0 - 9.8-13.7 HD3 ARG 44 - H MET 83 far 0 96 0 - 10.0-14.1 Violated in 2 structures by 0.01 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 6.6-11.4 HB VAL 77 + H MET 383 far 0 100 0 - 6.7-12.5 Violated in 20 structures by 6.25 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 0 out of 14 assignments used, quality = 0.00: QE MET 83 + H MET 83 far 11 87 13 - 2.4-4.5 QB LEU 84 + H MET 383 far 0 100 0 - 4.1-7.9 QB LEU 84 + H MET 83 far 0 100 0 - 4.2-5.4 HG2 ARG 70 + H MET 83 far 0 97 0 - 4.8-8.6 QD LYS 80 + H MET 83 far 0 93 0 - 4.9-7.2 HG2 ARG 78 + H MET 83 far 0 95 0 - 5.0-9.3 HB2 LEU 86 + H MET 383 far 0 98 0 - 5.5-8.6 QD LYS 80 + H MET 383 far 0 93 0 - 5.6-11.3 HB2 LEU 86 + H MET 83 far 0 98 0 - 6.0-9.5 QE MET 83 + H MET 383 far 0 87 0 - 6.5-9.2 HG2 ARG 78 + H MET 383 far 0 95 0 - 8.1-13.6 HG LEU 89 + H MET 83 far 0 73 0 - 8.2-13.4 Violated in 20 structures by 0.27 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.50 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.70: QD2 LEU 73 + H MET 83 OK 70 93 75 100 3.3-6.2 1784/3.0=91, 2.1/1073=85, 2964/3.8=68, ~1924=60...(16) QD2 LEU 73 - H MET 383 far 2 93 3 - 5.1-8.2 Violated in 2 structures by 0.04 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 1 out of 4 assignments used, quality = 0.27: QD1 LEU 73 + H MET 83 OK 27 99 28 100 3.3-6.8 2972/3.0=77, 1635/1648=75, 2.1/1072=70, ~1784=60...(16) QD1 LEU 73 - H MET 383 far 10 99 10 - 4.4-7.5 ?HB3 LEU 73 - H MET 83 far 2 39 5 - 5.3-7.9 Violated in 13 structures by 0.54 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.74 A increased from 4.21 A): 1 out of 8 assignments used, quality = 0.92: QD1 LEU 84 + H MET 83 OK 92 99 93 100 2.3-4.3 3025/348=83, 1636/1648=73, 3004/3.8=69, 2962/3.8=61...(14) QD1 LEU 84 - H MET 383 far 2 99 3 - 4.0-8.4 QD1 LEU 87 - H MET 83 far 2 99 3 - 4.9-8.1 QD1 LEU 87 - H MET 383 far 0 99 0 - 6.7-10.0 QD2 LEU 89 - H MET 83 far 0 100 0 - 8.7-12.6 QD1 LEU 65 - H MET 83 far 0 83 0 - 9.8-12.8 Violated in 5 structures by 0.12 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 2.02 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 73 + H MET 83 far 12 93 13 - 4.7-8.3 HB2 LEU 73 + H MET 383 far 0 93 0 - 6.9-11.2 Violated in 16 structures by 1.03 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 70 + H MET 83 far 0 97 0 - 4.5-9.7 HB3 ARG 78 + H MET 83 far 0 97 0 - 4.8-7.0 HB3 ARG 78 + H MET 383 far 0 97 0 - 7.3-11.9 HG3 ARG 70 + H MET 383 far 0 97 0 - 9.6-14.6 Violated in 20 structures by 1.89 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.83 A increased from 3.41 A): 1 out of 6 assignments used, quality = 0.87: HB2 MET 83 + H LEU 84 OK 87 95 93 99 2.1-3.7 4.3=72, 1.8/2985=63, 3.8/348=54, 3004/1080=53...(15) HB2 MET 83 - H LEU 384 far 0 95 0 - 4.8-9.4 HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.0-7.0 HB VAL 77 - H LEU 84 far 0 90 0 - 5.6-11.6 HB VAL 77 - H LEU 384 far 0 90 0 - 5.6-12.5 HG3 GLU 81 - H LEU 384 far 0 95 0 - 7.4-12.9 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.93 A increased from 2.76 A): 1 out of 14 assignments used, quality = 0.98: QB LEU 84 + H LEU 84 OK 98 99 100 98 2.0-2.9 3.1=85, 2.3/1080=48, 2.5/3022=37, 4.0/355=28...(13) HG2 ARG 70 - H LEU 84 far 4 87 5 - 2.5-7.0 QE MET 83 - H LEU 84 far 2 97 3 - 3.1-5.0 QB LEU 84 - H LEU 384 far 0 99 0 - 3.2-6.4 HB2 LEU 86 - H LEU 384 far 0 100 0 - 3.9-6.7 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.7-7.8 QE MET 83 - H LEU 384 far 0 97 0 - 5.5-8.1 QD LYS 80 - H LEU 84 far 0 81 0 - 5.7-7.5 HG2 ARG 78 - H LEU 84 far 0 99 0 - 6.7-10.8 QD LYS 80 - H LEU 384 far 0 81 0 - 7.1-11.8 HG2 ARG 78 - H LEU 384 far 0 99 0 - 7.5-14.0 HG2 ARG 70 - H LEU 384 far 0 87 0 - 9.2-12.5 Violated in 1 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 9 assignments used, quality = 0.95: QD1 LEU 84 + H LEU 84 OK 95 100 95 100 1.2-3.3 3025=99, 2.3/1079=71, 2.1/3022=54, 3004/1078=35...(17) QD1 LEU 87 - H LEU 84 far 15 100 15 - 3.1-6.2 QD1 LEU 84 - H LEU 384 far 0 100 0 - 3.8-7.6 QD1 LEU 87 - H LEU 384 far 0 100 0 - 4.7-8.1 QD2 LEU 89 - H LEU 84 far 0 100 0 - 7.5-11.5 QD1 LEU 65 - H LEU 84 far 0 95 0 - 8.5-11.6 QD1 LEU 65 - H LEU 384 far 0 95 0 - 9.7-13.0 Violated in 5 structures by 0.05 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.50 A increased from 5.00 A): 2 out of 7 assignments used, quality = 0.94: QD1 LEU 73 + H LEU 84 OK 84 99 85 100 1.4-5.5 2972/3.6=77, 1073/348=72, 3115/3097=63, 2997/1080=61...(25) QD1 LEU 73 + H LEU 384 OK 63 99 65 98 2.7-5.9 2993/3022=41, 2939/3.4=39, 2997/3025=37, 1923/2.9=36...(17) ?HB3 LEU 73 - H LEU 84 poor 17 39 45 - 3.8-6.5 QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.7-11.8 HB3 ARG 44 - H LEU 84 far 0 81 0 - 8.9-12.1 QD2 LEU 62 - H LEU 384 far 0 96 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 2.2-4.8 1784/3.6=82, 3067/1080=62, 1072/348=62, 2964/4.3=60...(26) QD2 LEU 73 + H LEU 384 OK 36 99 38 98 3.4-6.4 8186/3097=45, 2.1/1081=32, 3067/3025=29, 2938/3.4=28...(18) Violated in 0 structures by 0.00 A. Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 0 out of 7 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 4.3-6.3 HB2 MET 83 + H GLU 385 far 0 65 0 - 4.9-9.9 HG3 GLU 81 + H GLU 85 far 0 65 0 - 5.9-8.3 HG3 GLU 81 + H GLU 385 far 0 65 0 - 7.5-14.5 HB VAL 77 + H GLU 85 far 0 100 0 - 7.9-14.3 HB VAL 77 + H GLU 385 far 0 100 0 - 8.3-14.2 HG3 GLU 41 + H GLU 85 far 0 100 0 - 9.2-14.6 Violated in 20 structures by 1.72 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 87 + H GLU 85 far 0 98 0 - 4.1-7.3 HB VAL 88 + H GLU 85 far 0 95 0 - 4.9-9.4 HB2 LEU 87 + H GLU 385 far 0 98 0 - 6.4-9.2 HB VAL 88 + H GLU 385 far 0 95 0 - 7.9-12.0 HG2 GLU 41 + H GLU 85 far 0 83 0 - 9.9-13.7 Violated in 20 structures by 2.22 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.67: HG2 GLU 85 + H GLU 85 OK 67 78 100 85 1.8-3.3 1.8/3037=40, 3040=35, ~1389=23, ~325=20...(9) HG2 GLU 85 - H GLU 385 far 0 78 0 - 4.6-8.8 HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.7-8.8 HG2 GLU 81 - H GLU 385 far 0 100 0 - 6.9-15.3 Violated in 2 structures by 0.01 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 10 assignments used, quality = 0.00: QB GLN 82 + H GLU 385 far 0 100 0 - 4.6-11.8 QB ARG 70 + H GLU 85 far 0 73 0 - 4.7-6.8 HB2 GLU 81 + H GLU 385 far 0 97 0 - 4.7-14.1 QB GLN 82 + H GLU 85 far 0 100 0 - 4.8-6.0 HB2 GLU 81 + H GLU 85 far 0 97 0 - 5.0-8.4 QG PRO 75 + H GLU 85 far 0 90 0 - 7.0-10.4 QB ARG 70 + H GLU 385 far 0 73 0 - 7.3-11.9 QG PRO 75 + H GLU 385 far 0 90 0 - 7.4-13.4 HB2 GLU 113 + H GLU 385 far 0 93 0 - 8.7-14.8 QB GLU 76 + H GLU 85 far 0 96 0 - 9.5-13.9 Violated in 20 structures by 1.86 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.98 A increased from 3.19 A): 1 out of 18 assignments used, quality = 0.93: QB LEU 84 + H GLU 85 OK 93 93 100 100 1.4-3.9 4.0=100 HB2 LEU 86 - H GLU 385 poor 11 100 48 23 2.0-4.9 1.8/1088=11, 3.1/1090=7, 3073/360=6 QB LEU 84 - H GLU 385 far 5 93 5 - 4.0-7.1 HG2 ARG 70 - H GLU 85 far 2 71 3 - 3.8-6.8 HB3 ARG 74 - H GLU 85 far 0 63 0 - 5.0-7.8 HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.0-6.7 QE MET 83 - H GLU 85 far 0 100 0 - 5.3-7.2 QD LYS 80 - H GLU 85 far 0 63 0 - 6.8-9.5 QE MET 83 - H GLU 385 far 0 100 0 - 6.8-9.4 HB3 ARG 74 - H GLU 385 far 0 63 0 - 7.9-11.8 HG2 ARG 70 - H GLU 385 far 0 71 0 - 8.1-12.7 HB3 GLU 41 - H GLU 85 far 0 68 0 - 8.4-12.7 HB2 LEU 62 - H GLU 385 far 0 89 0 - 8.7-16.5 HG2 ARG 78 - H GLU 85 far 0 100 0 - 8.8-13.3 QD LYS 80 - H GLU 385 far 0 63 0 - 8.9-13.2 HG2 ARG 78 - H GLU 385 far 0 100 0 - 9.8-15.1 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): 3 out of 9 assignments used, quality = 0.82: HB3 LEU 86 + H GLU 85 OK 60 96 63 100 3.9-5.9 3.9/358=88, 3.1/1090=73, 4.6/357=59, 7.1=46...(9) HB3 LEU 86 + H GLU 385 OK 38 96 50 79 2.0-4.8 2999/3012=65, 3071/360=17, 3.1/1090=12, 1.8/1087=10 HB3 LEU 89 + H GLU 85 OK 29 99 38 78 3.4-8.8 6.4/1089=45, 1886/6.1=42, 8.3/1091=11, ~325=11...(6) ?HB3 LEU 73 - H GLU 85 far 4 85 5 - 4.7-8.0 HB3 LEU 89 - H GLU 385 far 0 99 0 - 6.1-11.7 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.7-11.2 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.5-12.2 HB3 LEU 62 - H GLU 385 far 0 96 0 - 8.8-15.0 Violated in 1 structures by 0.00 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.35: QG2 VAL 88 + H GLU 85 OK 35 100 38 94 3.1-6.1 3151/3.0=81, 6.6/357=27, 7.2/1090=21, 8.8/358=15...(9) ?HB3 LEU 73 - H GLU 85 far 2 99 3 - 4.7-8.0 QG2 VAL 88 - H GLU 385 far 0 100 0 - 5.5-8.5 Violated in 20 structures by 1.42 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 10 assignments used, quality = 0.96: QD2 LEU 86 + H GLU 85 OK 96 100 98 99 2.1-3.7 3077/360=69, 1105/357=42, 2998/3012=34, 827/6.1=34...(12) QD2 LEU 86 - H GLU 385 poor 16 100 38 42 2.4-5.0 2998/3012=26, 3.1/1088=13, 3.1/1087=7, 3031/3040=1 ?HB3 LEU 73 - H GLU 85 far 2 100 3 - 4.7-8.0 QG1 VAL 88 - H GLU 85 far 0 90 0 - 5.1-7.7 QG2 VAL 77 - H GLU 385 far 0 100 0 - 6.1-10.4 QG1 VAL 88 - H GLU 385 far 0 90 0 - 6.7-9.7 QG1 VAL 77 - H GLU 385 far 0 96 0 - 7.2-11.3 QG2 VAL 77 - H GLU 85 far 0 100 0 - 7.2-9.8 QG1 VAL 77 - H GLU 85 far 0 96 0 - 7.3-11.4 Violated in 4 structures by 0.03 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.91 A increased from 3.93 A): 2 out of 10 assignments used, quality = 0.98: QD1 LEU 84 + H GLU 85 OK 95 100 95 100 3.4-4.8 2.3/3012=90, 3024=87, 3025/355=86, 2.1/3021=68...(15) QD1 LEU 87 + H GLU 85 OK 67 100 68 100 2.0-6.0 3123/3.6=80, 3117/3012=74, 3049/1090=71, 4.7/357=47...(15) QD1 LEU 87 - H GLU 385 far 10 100 10 - 4.2-7.9 QD1 LEU 84 - H GLU 385 far 2 100 3 - 5.1-8.8 ?HB3 LEU 73 - H GLU 85 far 2 95 3 - 4.7-8.0 QD2 LEU 89 - H GLU 85 far 0 100 0 - 5.5-10.0 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.5-11.2 QD2 LEU 89 - H GLU 385 far 0 100 0 - 7.7-12.0 QD1 LEU 65 - H GLU 385 far 0 95 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 87 + H LEU 86 far 15 100 15 - 3.3-5.0 HB2 LEU 87 + H LEU 386 far 2 100 3 - 3.9-9.4 HB VAL 88 + H LEU 86 far 0 99 0 - 5.1-8.1 HB VAL 88 + H LEU 386 far 0 99 0 - 6.0-9.8 HG2 GLU 41 + H LEU 86 far 0 93 0 - 7.8-11.9 Violated in 18 structures by 0.53 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 8 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.3-7.1 HB2 MET 83 + H LEU 386 far 0 95 0 - 6.0-10.8 HG3 GLU 113 + H LEU 386 far 0 89 0 - 7.4-10.6 HG3 GLU 81 + H LEU 86 far 0 95 0 - 7.8-10.1 HG3 GLU 81 + H LEU 386 far 0 95 0 - 7.9-12.5 HG3 GLU 41 + H LEU 86 far 0 95 0 - 7.9-12.8 HB VAL 77 + H LEU 86 far 0 90 0 - 9.4-14.4 HB VAL 77 + H LEU 386 far 0 90 0 - 9.9-15.6 Violated in 20 structures by 1.71 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 6 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 4.6-7.7 QB ARG 70 + H LEU 86 far 0 100 0 - 4.6-7.9 QB GLN 82 + H LEU 386 far 0 89 0 - 7.2-10.7 QG PRO 75 + H LEU 386 far 0 100 0 - 7.9-12.7 QB ARG 70 + H LEU 386 far 0 100 0 - 8.2-12.6 QG PRO 75 + H LEU 86 far 0 100 0 - 8.4-11.2 Violated in 20 structures by 2.25 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 0 out of 14 assignments used, quality = 0.00: HB2 LEU 86 + H LEU 386 poor 20 87 23 - 2.2-5.8 HB2 LEU 86 + H LEU 86 poor 20 87 23 - 2.5-3.7 HG LEU 86 + H LEU 86 far 13 76 18 - 2.0-3.8 HG LEU 87 + H LEU 86 far 7 68 10 - 2.7-5.4 QB LEU 84 + H LEU 386 far 7 65 10 - 2.9-5.3 QB LEU 84 + H LEU 86 far 3 65 5 - 3.1-4.0 HG LEU 86 + H LEU 386 far 0 76 0 - 3.5-5.8 HG LEU 87 + H LEU 386 far 0 68 0 - 4.5-8.3 HB3 GLU 41 + H LEU 86 far 0 95 0 - 5.7-10.9 QE MET 83 + H LEU 86 far 0 98 0 - 6.3-7.7 HB3 ARG 74 + H LEU 86 far 0 92 0 - 6.9-9.0 QE MET 83 + H LEU 386 far 0 98 0 - 8.1-10.2 HG2 ARG 78 + H LEU 86 far 0 93 0 - 9.2-13.9 HB3 ARG 74 + H LEU 386 far 0 92 0 - 9.8-13.1 Violated in 9 structures by 0.09 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 10 assignments used, quality = 0.95: HB3 LEU 86 + H LEU 86 OK 95 96 100 100 2.1-3.6 3.9=82, 3.1/3077=54, 3.0/3075=47, 4.6/359=38...(18) HB3 LEU 86 - H LEU 386 poor 16 96 30 57 2.2-5.3 2999/3009=18, 3071=15, 3.1/3080=10, 3083/363=8...(10) HB3 LEU 89 - H LEU 86 far 0 99 0 - 4.1-6.2 HB3 LEU 89 - H LEU 386 far 0 99 0 - 6.5-9.4 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.1-9.8 HB3 LEU 62 - H LEU 386 far 0 96 0 - 7.5-12.5 HB3 LEU 62 - H LEU 86 far 0 96 0 - 9.1-11.6 HB3 LEU 65 - H LEU 386 far 0 76 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.85 A increased from 4.56 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 87 + H LEU 86 OK 84 99 85 100 2.4-5.7 2.1/3099=85, 4.7/359=65, 4.0/377=52, 3.1/3105=44...(17) QD2 LEU 87 + H LEU 386 OK 61 99 68 92 3.2-6.5 8222/1786=40, 1106/363=27, 3127/3099=27, 3124/3016=17...(17) HG LEU 65 - H LEU 386 far 0 92 0 - 8.8-13.5 HG LEU 65 - H LEU 86 far 0 92 0 - 9.1-12.7 QD2 LEU 68 - H LEU 86 far 0 73 0 - 9.3-13.2 Violated in 2 structures by 0.03 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.1-2.0 3077=100, 827/3.0=57, 2.1/3075=55, 3.1/1096=46...(20) QD2 LEU 86 - H LEU 386 far 0 100 0 - 4.1-6.3 QG1 VAL 88 - H LEU 386 far 0 90 0 - 4.5-7.4 QG1 VAL 88 - H LEU 86 far 0 90 0 - 4.7-7.0 QG2 VAL 77 - H LEU 86 far 0 100 0 - 6.9-10.0 QG2 VAL 77 - H LEU 386 far 0 100 0 - 7.4-11.6 QG1 VAL 77 - H LEU 86 far 0 96 0 - 8.0-11.4 QG1 VAL 77 - H LEU 386 far 0 96 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 4.20 A increased from 3.73 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.6-4.1 2.1/3077=85, 3080=75, 2.1/3075=72, 3.1/1096=59...(23) QD1 LEU 86 + H LEU 386 OK 27 97 45 61 2.2-5.4 3080=21, 3.1/3071=13, 3068/1786=11, 3082/363=9...(10) Violated in 6 structures by 0.04 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A): 2 out of 7 assignments used, quality = 0.68: QD1 LEU 73 + H LEU 86 OK 57 99 58 100 3.2-6.4 2.1/1101=93, 1103/359=76, 1924/382=72, 2997/3023=49...(14) QD1 LEU 73 + H LEU 386 OK 27 99 28 98 4.5-7.3 8278/3099=73, 8280/7.2=37, 2997/3023=30, 1930/1786=23...(13) ?HB3 LEU 73 - H LEU 86 far 5 40 13 - 5.3-7.7 QD2 LEU 62 - H LEU 386 far 0 100 0 - 6.7-9.9 QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.0-9.7 HB3 ARG 44 - H LEU 86 far 0 99 0 - 7.3-10.1 Violated in 6 structures by 0.11 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.64 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + H LEU 86 OK 95 100 95 100 2.8-4.5 1786=73, 1102/359=64, 1784/382=62, 3065/3.9=53...(18) QD2 LEU 73 - H LEU 386 far 0 100 0 - 5.2-7.0 Violated in 0 structures by 0.00 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + H LEU 87 OK 92 100 93 100 2.3-4.7 1788=82, 2.1/1103=66, 1101/359=57, 3065/4.6=42...(16) QD2 LEU 73 - H LEU 387 far 0 100 0 - 4.8-7.3 Violated in 2 structures by 0.01 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 8 assignments used, quality = 0.27: QD1 LEU 73 + H LEU 87 OK 27 100 28 100 3.3-6.4 2.1/1102=83, 3115/4.7=68, 1927=46, 3110/4.7=35...(11) QD1 LEU 73 - H LEU 387 far 10 100 10 - 4.4-7.2 ?HB3 LEU 73 - H LEU 87 far 5 39 13 - 4.7-6.9 QD2 LEU 62 - H LEU 387 far 0 100 0 - 5.3-8.8 HB3 ARG 44 - H LEU 87 far 0 93 0 - 5.7-8.3 QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.6-8.6 HB3 ARG 44 - H LEU 387 far 0 93 0 - 8.4-11.4 Violated in 14 structures by 0.63 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.69 A increased from 3.48 A): 2 out of 11 assignments used, quality = 0.96: QD1 LEU 87 + H LEU 87 OK 94 99 95 100 1.1-4.0 3096=72, 2.1/3100=60, 3.1/1110=60, 3049/1105=54...(22) QD1 LEU 87 + H LEU 387 OK 25 99 30 85 2.6-5.6 8271/1788=31, 2.1/1106=23, 8270/1927=19, 3096=18...(17) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.6-5.8 QD1 LEU 84 - H LEU 387 far 0 99 0 - 4.9-7.6 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.0-8.3 QD1 LEU 65 - H LEU 387 far 0 83 0 - 5.4-8.6 QD2 LEU 89 - H LEU 387 far 0 100 0 - 6.1-8.7 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.1-7.6 QD2 LEU 45 - H LEU 87 far 0 100 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 1 out of 10 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.1-3.6 3077/359=63, 2.1/3076=62, 827/3.6=59, 3049/3096=57...(18) QG1 VAL 88 - H LEU 387 poor 15 76 20 - 3.6-5.7 QD2 LEU 86 - H LEU 387 far 5 99 5 - 3.5-7.5 QG1 VAL 88 - H LEU 87 far 2 76 3 - 3.5-6.2 QG2 VAL 77 - H LEU 87 far 0 100 0 - 7.5-10.4 QG1 VAL 77 - H LEU 87 far 0 85 0 - 8.0-11.1 QG2 VAL 77 - H LEU 387 far 0 100 0 - 8.3-11.6 QG1 VAL 77 - H LEU 387 far 0 85 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.92 A increased from 3.69 A): 2 out of 6 assignments used, quality = 0.96: QD2 LEU 87 + H LEU 87 OK 92 100 93 100 1.5-3.8 2.1/3100=67, 3.1/1110=66, 2.1/1104=60, 4.7=58...(21) QD2 LEU 87 + H LEU 387 OK 53 100 55 96 1.9-5.2 8222/1788=34, 3091=32, 847/2.9=24, 8223/1927=21...(22) HG LEU 65 - H LEU 387 far 0 78 0 - 6.9-11.4 HG LEU 65 - H LEU 87 far 0 78 0 - 7.5-11.3 Violated in 1 structures by 0.02 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.49 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.82: QG2 VAL 88 + H LEU 87 OK 82 87 95 99 3.2-4.8 1121/369=66, 4.1/366=39, 6.6=32, 676/6.3=30...(16) QG2 VAL 88 - H LEU 387 poor 11 87 48 27 1.8-5.1 6.6/1106=10, 6.6/1104=6, ~346=6, 7.2/3082=4 ?HB3 LEU 73 - H LEU 87 far 7 99 8 - 4.7-6.9 Violated in 4 structures by 0.08 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 10 assignments used, quality = 0.97: HB3 LEU 86 + H LEU 87 OK 97 100 98 100 2.3-4.1 4.6=69, 3.9/359=58, 3.1/1105=58, 1.8/3084=58...(17) HB3 LEU 86 - H LEU 387 poor 18 100 30 61 2.9-5.9 2999/3011=20, 3083=16, 3071/359=12, 3.1/3082=9...(9) HB3 LEU 89 - H LEU 87 far 5 100 5 - 4.1-5.9 HB3 LEU 89 - H LEU 387 far 0 100 0 - 5.1-8.9 HB3 LEU 65 - H LEU 87 far 0 90 0 - 5.8-8.3 HB3 LEU 62 - H LEU 387 far 0 85 0 - 6.0-10.8 HB3 LEU 65 - H LEU 387 far 0 90 0 - 6.6-10.7 HB3 LEU 62 - H LEU 87 far 0 85 0 - 7.2-11.2 Violated in 3 structures by 0.04 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 2 out of 15 assignments used, quality = 0.53: HG LEU 86 + H LEU 87 OK 35 76 50 92 1.3-4.0 2.1/1105=40, 3.0/1108=29, 3.0/3084=25, 3076=25...(14) HG LEU 87 + H LEU 87 OK 27 68 43 95 1.9-4.4 3.0/1110=44, 2.1/1104=37, 3100=30, 2.1/1106=27...(17) QB LEU 84 - H LEU 87 far 8 65 13 - 3.0-4.7 QB LEU 84 - H LEU 387 far 7 65 10 - 2.7-6.0 HB2 LEU 86 - H LEU 387 far 7 87 8 - 1.7-7.3 HB2 LEU 86 - H LEU 87 far 4 87 5 - 2.4-4.3 HG LEU 86 - H LEU 387 far 4 76 5 - 3.0-6.6 HG LEU 87 - H LEU 387 far 3 68 5 - 3.2-6.2 HB3 GLU 41 - H LEU 87 far 0 95 0 - 4.4-9.0 QE MET 83 - H LEU 87 far 0 98 0 - 6.0-8.3 HB3 ARG 74 - H LEU 87 far 0 92 0 - 6.7-8.9 QE MET 83 - H LEU 387 far 0 98 0 - 8.3-10.4 HB2 LEU 45 - H LEU 87 far 0 65 0 - 8.8-12.7 HB3 GLU 41 - H LEU 387 far 0 95 0 - 9.9-13.9 QB ARG 48 - H LEU 87 far 0 100 0 - 10.0-13.7 Violated in 7 structures by 0.13 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.96: HB2 LEU 87 + H LEU 87 OK 96 100 98 99 2.1-3.4 4.0=62, 3.0/3100=42, 3.1/1104=36, 4.2/369=34...(19) HB2 LEU 87 - H LEU 387 far 10 100 10 - 3.0-8.0 HB VAL 88 - H LEU 387 far 0 100 0 - 4.2-7.7 HB VAL 88 - H LEU 87 far 0 100 0 - 4.6-7.2 HG2 GLU 41 - H LEU 87 far 0 99 0 - 7.0-10.7 Violated in 2 structures by 0.02 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.1-2.3 2.9=99, 1177/431=20, 3.6/445=20, 3232/3241=17...(12) QB ALA 95 - H ALA 395 poor 13 100 30 44 1.8-6.1 1724=11, 399/2.9=8, 5.7/1112=6, 1721/4.5=5...(12) QG ARG 48 - H ALA 95 far 0 100 0 - 4.7-8.0 QG ARG 66 - H ALA 395 far 0 78 0 - 7.9-13.6 HG LEU 45 - H ALA 95 far 0 100 0 - 8.7-13.4 QG ARG 66 - H ALA 95 far 0 78 0 - 8.7-13.1 QG ARG 48 - H ALA 395 far 0 100 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.61: QD2 LEU 96 + H ALA 395 OK 41 99 50 83 2.0-4.7 3311/2.9=22, 1749/1114=19, 2.1/1113=19, 1189/4.5=15...(14) QD2 LEU 96 + H ALA 95 OK 34 99 35 98 3.6-6.7 5.7/1111=45, 2.1/1113=40, 4.9/445=40, 7.0=32...(17) Violated in 0 structures by 0.00 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.50 A increased from 4.56 A): 2 out of 2 assignments used, quality = 0.80: QD1 LEU 96 + H ALA 95 OK 70 81 88 100 3.1-6.2 5.7/1111=60, 4.9/445=51, 7.0=49, 2.1/1112=41...(23) QD1 LEU 96 + H ALA 395 OK 34 81 48 88 3.8-5.8 2.1/1112=50, 1181/431=20, ~3311=20, 3353/4.5=18...(12) Violated in 0 structures by 0.00 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.50 A increased from 5.13 A): 2 out of 3 assignments used, quality = 0.72: QB TYR 52 + H ALA 95 OK 52 100 53 98 4.4-6.4 1713/2.9=65, ~246=44, 3343/6.3=41, 1749/7.0=40...(10) QB TYR 52 + H ALA 395 OK 42 100 43 100 4.0-8.1 2059/2.9=90, ~8175=69, 2060/6.8=42, 1749/1112=36...(8) HB2 ASP 120 - H ALA 395 far 0 73 0 - 9.3-11.5 Violated in 2 structures by 0.05 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.26: HB3 CYS 69 + H VAL 88 OK 26 99 35 74 3.7-5.5 8232/1121=61, 2560/3098=34 HG2 PRO 112 - H VAL 88 far 0 78 0 - 4.8-7.0 HG2 PRO 112 - H VAL 388 far 0 78 0 - 5.0-7.9 HB3 CYS 69 - H VAL 388 far 0 99 0 - 6.6-8.3 HG2 GLN 59 - H VAL 388 far 0 96 0 - 9.2-13.5 Violated in 11 structures by 0.29 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.70 A increased from 3.12 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 88 + H VAL 88 OK 99 99 100 100 2.5-3.5 3.9=82, 2.1/1121=78, 2.1/2768=56, 4.5/401=38...(12) HB2 LEU 87 + H VAL 88 OK 95 100 95 100 1.4-3.6 1.8/1119=71, 4.2=68, 1110/369=52, 3.1/3098=40...(15) HB2 LEU 87 - H VAL 388 far 2 100 3 - 3.8-6.9 HB VAL 88 - H VAL 388 far 0 99 0 - 4.5-7.0 HG2 GLU 41 - H VAL 88 far 0 93 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.73 A increased from 3.78 A): 2 out of 13 assignments used, quality = 0.93: HG LEU 87 + H VAL 88 OK 91 96 95 100 1.3-4.6 3.0/1119=81, 3102=79, 2.1/3098=76, 3100/369=66...(15) HG LEU 86 + H VAL 88 OK 24 98 25 98 4.3-7.0 3076/369=62, 3075/362=45, 347/3.6=23, 342/7.8=22...(17) HG LEU 87 - H VAL 388 far 12 96 13 - 2.9-7.4 HG LEU 86 - H VAL 388 poor 9 98 28 32 3.6-7.3 3.0/1120=8, 7.9/3093=7, 7.1/371=6, 321/3015=5...(7) HG LEU 84 - H VAL 88 far 4 78 5 - 4.9-8.0 HB3 GLU 41 - H VAL 88 far 0 100 0 - 5.4-9.1 HG3 PRO 112 - H VAL 88 far 0 71 0 - 5.5-8.8 HG3 PRO 112 - H VAL 388 far 0 71 0 - 5.8-8.1 HG LEU 84 - H VAL 388 far 0 78 0 - 6.8-11.8 HB3 ARG 74 - H VAL 88 far 0 100 0 - 7.5-9.6 QE MET 83 - H VAL 88 far 0 76 0 - 7.8-10.2 QB ARG 48 - H VAL 88 far 0 93 0 - 8.6-12.1 QB ARG 48 - H VAL 388 far 0 93 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.70: HB3 LEU 87 + H VAL 88 OK 70 71 100 99 1.7-4.0 4.2=74, 4.0/369=48, 3.1/3098=43, 1.8/1117=38...(14) HB3 LEU 87 - H VAL 388 far 2 71 3 - 3.0-7.1 HG LEU 89 - H VAL 88 far 0 89 0 - 5.4-8.0 HG LEU 89 - H VAL 388 far 0 89 0 - 8.0-11.8 Violated in 2 structures by 0.02 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.50 A increased from 4.55 A): 4 out of 10 assignments used, quality = 1.00: HB3 LEU 89 + H VAL 88 OK 97 99 98 100 4.2-5.7 1131/401=90, 4.6/405=63, 6.4/1121=54, 6.4/2768=44...(12) HB3 LEU 65 + H VAL 88 OK 68 97 75 92 2.8-5.2 2364/4.0=79, ~3140=40, 2367/1124=18, 3.1/1123=16 HB3 LEU 86 + H VAL 388 OK 36 100 45 81 3.0-6.0 2999/3015=64, 3083/364=16, 3071/362=13, 7.3/3093=13...(7) HB3 LEU 86 + H VAL 88 OK 32 100 33 100 4.6-7.1 4.6/369=78, 3.9/362=65, 6.9/1119=44, 7.3/3098=36...(15) HB3 LEU 62 - H VAL 388 poor 20 71 33 86 3.9-8.7 ~3138=66, 3.1/1124=29, ~3141=22, 3.1/2307=9...(8) HB3 LEU 62 - H VAL 88 far 4 71 5 - 4.9-8.8 HB3 LEU 65 - H VAL 388 far 0 97 0 - 6.5-9.5 HB3 LEU 89 - H VAL 388 far 0 99 0 - 6.6-10.1 Violated in 0 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.2-2.2 3161=89, 676/3.0=54, 2.1/3160=46, 2.1/2768=44...(13) QG2 VAL 88 - H VAL 388 far 10 100 10 - 2.2-4.3 Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 2 out of 12 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 1.9-3.7 4.0=98, 2.1/1121=85, 2.1/3160=66, 3166/365=48...(18) QD2 LEU 86 + H VAL 88 OK 23 81 30 96 2.9-6.1 3049/3098=42, 5.0/369=38, 3052/4.2=37, 4.8/362=28...(15) QG1 VAL 88 - H VAL 388 poor 7 100 23 32 3.4-6.1 2262/1124=10, 2768=8, 6.6/3093=7, 8205/405=6 QD2 LEU 86 - H VAL 388 far 2 81 3 - 3.5-7.8 QD1 LEU 93 - H VAL 88 far 0 73 0 - 7.6-11.2 QG2 VAL 77 - H VAL 88 far 0 71 0 - 8.9-11.7 QG2 VAL 77 - H VAL 388 far 0 71 0 - 9.1-13.1 QG1 VAL 77 - H VAL 388 far 0 99 0 - 9.4-13.1 QG1 VAL 77 - H VAL 88 far 0 99 0 - 9.7-12.4 QD1 LEU 93 - H VAL 388 far 0 73 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 4.17 A increased from 3.92 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.1-4.3 3098=74, 3.1/1119=65, 2.1/3102=51, 1104/369=47...(21) QD1 LEU 65 + H VAL 88 OK 22 95 40 57 2.2-6.0 ~3140=27, 2361/1124=14, 3.1/1120=10, 6.3/2448=8...(7) QD1 LEU 87 - H VAL 388 far 7 100 8 - 4.2-6.4 QD1 LEU 65 - H VAL 388 far 0 95 0 - 4.9-7.6 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.0-6.8 QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.4-6.7 QD2 LEU 89 - H VAL 388 far 0 100 0 - 6.7-9.5 QD1 LEU 84 - H VAL 388 far 0 100 0 - 7.1-9.3 QD2 LEU 45 - H VAL 88 far 0 97 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 1 out of 8 assignments used, quality = 0.30: QD2 LEU 62 + H VAL 88 OK 30 100 30 100 4.4-6.2 3148/1121=84, 2314/365=72, 8207/4.0=62, 3141/3.0=30...(12) QD2 LEU 62 - H VAL 388 poor 19 100 23 86 3.9-6.7 ~3138=43, 3141/3.0=30, 2262/4.0=26, 1133/401=19...(11) QD1 LEU 73 - H VAL 88 far 10 100 10 - 3.7-7.6 HB3 ARG 44 - H VAL 88 far 7 93 8 - 4.6-7.3 QD1 LEU 73 - H VAL 388 far 3 100 3 - 5.4-8.4 HB3 ARG 44 - H VAL 388 far 0 93 0 - 9.0-12.4 Violated in 20 structures by 2.47 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.77 A increased from 4.02 A): 1 out of 8 assignments used, quality = 0.58: HG2 PRO 112 + H LEU 89 OK 58 60 100 96 3.1-4.8 2.3/470=64, 3811=58, 3789/4.1=36, 3788/4.1=28...(7) HG2 PRO 112 - H LEU 389 poor 17 60 28 - 4.1-8.5 HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.4-8.2 HG2 GLN 59 - H LEU 389 far 0 100 0 - 7.9-12.9 HG2 GLN 59 - H GLN 401 far 0 86 0 - 8.2-13.9 HB3 CYS 69 - H LEU 389 far 0 100 0 - 8.9-10.9 HG3 GLN 64 - H LEU 89 far 0 71 0 - 9.3-12.9 HG2 GLN 59 - H GLN 101 far 0 86 0 - 9.7-12.7 Violated in 1 structures by 0.00 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.85 A increased from 3.24 A): 2 out of 10 assignments used, quality = 0.98: HB VAL 88 + H LEU 89 OK 96 100 98 98 1.6-3.8 4.5=63, 2.1/3166=55, 2.1/1138=51, 3.9/401=48...(10) QG GLU 99 + H GLN 101 OK 61 75 83 98 3.2-4.7 3450/231=46, 1613/4.4=39, 3477/3493=33, 3457/3494=33...(14) HB2 LEU 87 - H LEU 89 far 2 100 3 - 3.5-6.5 HB VAL 88 - H LEU 389 far 0 100 0 - 5.4-8.6 HB2 LEU 87 - H LEU 389 far 0 100 0 - 5.9-8.2 QG GLU 125 - H GLN 101 far 0 68 0 - 7.2-14.1 QG GLU 99 - H GLN 401 far 0 75 0 - 7.4-10.0 QB GLN 107 - H GLN 101 far 0 58 0 - 8.3-9.7 QG GLU 125 - H GLN 401 far 0 68 0 - 9.0-16.7 HG2 GLU 41 - H LEU 89 far 0 99 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 9 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, 3.1/3196=39, 1146/404=34...(14) HB3 LEU 86 - H LEU 389 far 2 100 3 - 3.7-7.9 HB3 LEU 65 - H LEU 89 far 2 97 3 - 3.5-6.3 HB3 LEU 62 - H LEU 89 far 0 71 0 - 4.2-6.7 HB3 LEU 62 - H LEU 389 far 0 71 0 - 4.4-8.7 HB3 LEU 89 - H LEU 389 far 0 99 0 - 4.6-10.8 HB3 LEU 86 - H LEU 89 far 0 100 0 - 4.7-7.6 HB3 LEU 65 - H LEU 389 far 0 97 0 - 8.4-10.3 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 9 assignments used, quality = 0.00: QD1 LEU 87 + H LEU 89 poor 19 63 30 - 2.5-6.5 QD1 LEU 65 + H LEU 89 far 7 93 8 - 3.5-6.3 QD1 LEU 65 + H LEU 389 far 0 93 0 - 5.7-8.2 QD1 LEU 87 + H LEU 389 far 0 63 0 - 5.9-8.1 QD1 LEU 84 + H LEU 89 far 0 63 0 - 6.0-9.3 QD1 LEU 84 + H LEU 389 far 0 63 0 - 8.7-10.6 HG LEU 73 + H LEU 89 far 0 73 0 - 9.1-12.2 QD1 LEU 65 + H GLN 101 far 0 77 0 - 9.5-13.1 Violated in 10 structures by 0.35 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.58: QD2 LEU 62 + H LEU 89 OK 47 100 48 100 2.4-5.7 2314=98, 3148/4.1=72, 8207/4.1=60, 3177/3.0=53...(11) QD2 LEU 62 + H LEU 389 OK 21 100 25 83 2.8-6.3 3141/3.6=27, 2262/4.3=24, 1124/365=23, 3177/2.9=21...(10) QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.0-9.8 HB3 ARG 44 - H LEU 89 far 0 93 0 - 6.8-9.8 QD1 LEU 73 - H LEU 389 far 0 100 0 - 7.6-10.4 Violated in 10 structures by 0.27 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 2 out of 15 assignments used, quality = 0.97: HB2 GLN 101 + H GLN 101 OK 96 99 100 97 2.1-2.6 1.8/1135=47, 3535=46, 3533/467=27, 3.0/4109=23...(17) HG3 GLN 101 + H GLN 101 OK 32 97 35 95 2.4-4.6 3.0/1135=36, 4089/2.9=35, 3.0/3535=30, 1.8/4109=24...(17) QB GLU 99 - H GLN 101 far 0 87 0 - 4.1-5.2 HB3 PRO 97 - H GLN 101 far 0 60 0 - 4.6-6.0 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.4-8.6 HB2 GLU 41 - H LEU 89 far 0 80 0 - 6.4-10.5 HG3 GLN 101 - H GLN 401 far 0 97 0 - 6.6-10.6 HB3 PRO 58 - H GLN 401 far 0 97 0 - 6.7-9.0 HB3 PRO 97 - H GLN 401 far 0 60 0 - 6.8-11.4 HB2 GLN 101 - H GLN 401 far 0 99 0 - 7.9-10.4 HB2 GLU 125 - H GLN 101 far 0 100 0 - 8.0-14.5 HB2 GLU 125 - H GLN 401 far 0 100 0 - 8.4-17.3 QB GLU 99 - H GLN 401 far 0 87 0 - 8.8-11.4 HG LEU 68 - H LEU 89 far 0 58 0 - 8.9-13.4 HB3 PRO 58 - H LEU 389 far 0 81 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.69 A increased from 3.11 A): 1 out of 19 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 2.5-3.6 4.0=77, 1.8/1134=68, 4.4/467=39, 3.0/4109=39...(20) HB VAL 104 - H GLN 101 far 0 97 0 - 4.0-7.0 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.4-6.4 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.4-6.5 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.3-5.8 QB ARG 123 - H GLN 401 far 0 100 0 - 5.8-8.6 HB3 PRO 98 - H GLN 401 far 0 95 0 - 6.2-9.0 HG LEU 93 - H LEU 89 far 0 64 0 - 6.2-10.7 QB ARG 70 - H LEU 89 far 0 87 0 - 6.3-9.4 HG LEU 93 - H GLN 101 far 0 81 0 - 6.3-10.1 QB ARG 123 - H GLN 101 far 0 100 0 - 6.7-8.8 HB3 GLN 101 - H GLN 401 far 0 71 0 - 7.5-11.2 HG LEU 93 - H LEU 389 far 0 64 0 - 8.2-14.6 HB2 LEU 65 - H LEU 389 far 0 46 0 - 8.4-11.4 HG LEU 93 - H GLN 401 far 0 81 0 - 8.8-16.2 QB GLN 82 - H LEU 89 far 0 60 0 - 8.9-11.6 HB3 GLU 60 - H GLN 101 far 0 60 0 - 9.6-14.3 HB2 PRO 109 - H GLN 101 far 0 92 0 - 9.9-11.8 QG PRO 75 - H LEU 89 far 0 81 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 19 assignments used, quality = 0.25: HB ILE 100 + H GLN 101 OK 25 100 25 99 2.7-4.2 3.0/474=45, 3494=41, 3495/454=40, 2.9/1137=34...(18) HG3 PRO 112 - H LEU 89 far 4 86 5 - 2.9-6.1 HG3 PRO 112 - H LEU 389 far 0 86 0 - 3.7-7.7 HG2 GLN 91 - H LEU 89 far 0 64 0 - 4.0-8.5 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.3-6.7 HG LEU 87 - H LEU 89 far 0 84 0 - 4.5-7.3 HG2 GLN 91 - H LEU 389 far 0 64 0 - 4.7-9.3 HG LEU 87 - H LEU 389 far 0 84 0 - 4.8-9.4 HG2 ARG 123 - H GLN 401 far 0 100 0 - 4.8-11.0 HG LEU 86 - H LEU 89 far 0 81 0 - 5.1-8.6 HG LEU 86 - H LEU 389 far 0 81 0 - 5.3-8.6 HG LEU 84 - H LEU 89 far 0 87 0 - 5.7-8.9 HG2 ARG 123 - H GLN 101 far 0 100 0 - 5.9-9.0 HB ILE 100 - H GLN 401 far 0 100 0 - 6.4-8.0 HB3 GLU 41 - H LEU 89 far 0 64 0 - 6.7-9.7 HB3 ARG 124 - H GLN 401 far 0 87 0 - 7.8-15.9 HB3 ARG 74 - H LEU 89 far 0 68 0 - 8.4-11.8 HG LEU 84 - H LEU 389 far 0 87 0 - 9.0-12.7 HB3 ARG 124 - H GLN 101 far 0 87 0 - 9.7-14.1 Violated in 20 structures by 0.79 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 12 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 1.9-2.9 2.9/1136=68, 3493=57, 3492/454=56, 2.1/3489=52...(20) HB2 LEU 96 + H GLN 101 OK 24 63 40 97 3.0-5.1 3.1/1140=45, 3.1/1141=35, 3339/2.9=25, ~3335=24...(15) QB ALA 63 - H LEU 389 far 0 60 0 - 4.5-8.6 QG ARG 66 - H LEU 389 far 0 68 0 - 5.1-9.1 QG ARG 66 - H LEU 89 far 0 68 0 - 5.1-7.1 HB3 LEU 122 - H GLN 101 far 0 100 0 - 5.7-9.0 HB2 LEU 96 - H GLN 401 far 0 63 0 - 7.2-10.6 HG12 ILE 100 - H GLN 401 far 0 100 0 - 7.3-9.4 QG ARG 74 - H LEU 89 far 0 77 0 - 7.6-12.0 QB ALA 63 - H LEU 89 far 0 60 0 - 8.0-9.8 QG ARG 74 - H LEU 389 far 0 77 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.6-3.6 4.1=83, 676/3.6=60, 2.1/1139=57, 3161/365=44...(14) QG1 VAL 119 - H GLN 101 far 10 65 15 - 2.8-5.5 QG2 VAL 88 - H LEU 389 far 2 83 3 - 3.8-6.0 QG1 VAL 119 - H GLN 401 far 0 65 0 - 6.2-8.5 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 2 out of 22 assignments used, quality = 0.79: QG1 VAL 88 + H LEU 89 OK 69 74 98 95 1.1-3.4 2.1/1138=48, 4.1=47, 4.0/365=28, 2.1/1130=22...(13) QD1 ILE 100 + H GLN 101 OK 33 97 35 98 1.4-3.8 3.2/1136=47, 2.1/1137=41, 3488/454=38, 3489=36...(18) QQG VAL 104 - H GLN 101 far 8 85 10 - 3.2-4.4 QG2 ILE 100 - H GLN 101 far 5 98 5 - 3.4-4.2 QD2 LEU 86 - H LEU 89 far 2 87 3 - 3.4-7.0 HB3 LEU 96 - H GLN 101 far 2 60 3 - 3.4-5.9 QD1 LEU 122 - H GLN 101 far 0 78 0 - 3.7-7.0 QD2 LEU 122 - H GLN 101 far 0 76 0 - 3.8-8.8 QG1 VAL 88 - H LEU 389 far 0 74 0 - 3.8-7.1 QD1 ILE 100 - H GLN 401 far 0 97 0 - 4.5-6.2 QG2 ILE 100 - H GLN 401 far 0 98 0 - 5.1-7.0 QD2 LEU 86 - H LEU 389 far 0 87 0 - 5.1-8.2 HB3 LEU 96 - H GLN 401 far 0 60 0 - 6.8-9.8 QD2 LEU 122 - H GLN 401 far 0 76 0 - 7.4-12.3 QQG VAL 104 - H LEU 89 far 0 68 0 - 7.6-9.8 QQG VAL 104 - H GLN 401 far 0 85 0 - 8.1-9.7 QD2 LEU 118 - H GLN 101 far 0 73 0 - 8.2-10.5 QD1 LEU 122 - H GLN 401 far 0 78 0 - 8.5-12.0 QD2 LEU 118 - H LEU 89 far 0 58 0 - 8.9-12.6 QD2 LEU 118 - H GLN 401 far 0 73 0 - 9.4-12.1 QQG VAL 104 - H LEU 389 far 0 68 0 - 9.8-12.5 Violated in 2 structures by 0.01 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 2.4-4.5 3331/2.9=77, 3463/1136=60, 2.1/1141=59, 234/454=51...(23) QD1 LEU 96 - H GLN 401 far 0 100 0 - 6.9-9.1 QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.8-11.3 Violated in 1 structures by 0.01 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.76: QD2 LEU 96 + H GLN 101 OK 76 92 83 100 1.8-4.3 2.1/1140=89, 3472/3489=69, 3464/1136=66, 3502/2.9=66...(21) QD2 LEU 96 - H GLN 401 far 2 92 3 - 5.4-8.0 QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.2-12.5 Violated in 14 structures by 0.24 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 70 + H GLU 90 far 0 78 0 - 6.1-9.0 HA CYS 69 + H GLU 90 far 0 68 0 - 7.4-9.2 Violated in 20 structures by 3.27 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.0-2.4 3.3=95, 1157/403=36, 5.8/1144=17, 3204/407=16...(9) QB GLU 90 - H GLU 390 far 0 100 0 - 3.8-8.1 HG2 GLU 113 - H GLU 390 far 0 99 0 - 4.1-6.3 HG3 GLN 59 - H GLU 390 far 0 73 0 - 7.2-12.5 HG3 GLN 64 - H GLU 90 far 0 98 0 - 8.0-13.6 HG2 GLN 59 - H GLU 390 far 0 60 0 - 8.8-12.8 HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.1-11.4 QG GLN 82 - H GLU 90 far 0 63 0 - 9.1-12.9 HG3 GLN 64 - H GLU 390 far 0 98 0 - 9.7-13.9 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 9 assignments used, quality = 0.39: HB2 LEU 89 + H GLU 90 OK 39 100 43 91 2.6-4.3 1.8/1146=47, 4.6=41, 3.9/404=39, 5.8/1143=20...(9) HB2 LEU 89 - H GLU 390 far 0 100 0 - 4.6-8.6 HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.0-9.7 HG3 GLU 114 - H GLU 390 far 0 100 0 - 7.6-11.0 HG2 PRO 40 - H GLU 90 far 0 100 0 - 7.7-10.9 HG3 GLU 85 - H GLU 390 far 0 98 0 - 8.0-11.3 HG3 GLU 114 - H GLU 90 far 0 100 0 - 8.4-13.2 HB2 GLN 64 - H GLU 390 far 0 92 0 - 8.5-13.8 HB2 GLN 64 - H GLU 90 far 0 92 0 - 9.9-13.1 Violated in 6 structures by 0.15 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 89 + H GLU 90 far 2 97 3 - 4.2-5.7 HG LEU 89 + H GLU 390 far 0 97 0 - 5.3-9.6 HG2 ARG 70 + H GLU 90 far 0 76 0 - 7.3-10.3 HG3 PRO 109 + H GLU 90 far 0 65 0 - 9.0-11.3 Violated in 20 structures by 0.93 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 4.21 A increased from 3.96 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 2.4-4.1 1.8/1144=93, 4.6=75, 1131/404=63, 5.8/1143=35...(10) HB3 LEU 62 - H GLU 390 poor 8 71 30 36 2.4-7.7 2296=9, 3.1/2311=9, 3.0/2299=7, 1168/7.9=6...(8) HB3 LEU 86 - H GLU 90 far 5 100 5 - 4.5-7.7 HB3 LEU 89 - H GLU 390 far 2 99 3 - 4.4-9.6 HB3 LEU 65 - H GLU 90 far 2 97 3 - 3.7-6.7 HB3 LEU 65 - H GLU 390 far 0 97 0 - 5.9-9.2 HB3 LEU 86 - H GLU 390 far 0 100 0 - 5.9-9.4 HB3 LEU 62 - H GLU 90 far 0 71 0 - 6.0-8.5 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 far 6 63 10 - 2.9-5.9 QD1 LEU 65 + H GLU 390 far 3 63 5 - 3.3-7.5 QD2 LEU 93 + H GLU 90 far 0 90 0 - 5.9-7.9 QD2 LEU 93 + H GLU 390 far 0 90 0 - 7.8-11.0 HG LEU 73 + H GLU 90 far 0 97 0 - 9.4-12.4 Violated in 18 structures by 0.84 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 93 + H GLU 90 far 0 89 0 - 4.7-8.4 HG LEU 65 + H GLU 90 far 0 68 0 - 5.0-8.8 HG LEU 65 + H GLU 390 far 0 68 0 - 5.4-9.8 QD2 LEU 68 + H GLU 90 far 0 89 0 - 6.9-11.4 QD1 LEU 93 + H GLU 390 far 0 89 0 - 8.0-11.6 QD1 LEU 118 + H GLU 90 far 0 83 0 - 9.6-13.1 QD1 LEU 118 + H GLU 390 far 0 83 0 - 9.8-14.0 Violated in 19 structures by 1.04 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 1 out of 9 assignments used, quality = 0.26: QD PHE 92 + H GLN 391 OK 26 100 38 69 2.9-7.0 2308/2312=18, 424/420=17, 2760/1159=16, 2395/1154=9...(13) QD PHE 92 - H GLN 91 far 0 100 0 - 5.6-6.1 HZ PHE 92 - H GLN 391 far 0 73 0 - 6.8-9.6 H PHE 50 - H GLN 91 far 0 81 0 - 7.2-10.8 H LEU 96 - H GLN 391 far 0 85 0 - 7.6-12.8 HE22 GLN 59 - H GLN 391 far 0 100 0 - 8.5-11.4 H PHE 50 - H GLN 391 far 0 81 0 - 8.9-14.6 H LEU 96 - H GLN 91 far 0 85 0 - 8.9-10.2 HZ PHE 92 - H GLN 91 far 0 73 0 - 9.6-10.2 Violated in 6 structures by 0.31 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.41: HZ PHE 47 + H GLN 91 OK 41 87 48 99 2.2-4.6 85=73, 87/3.0=51, 288/3.3=45, 3153/3155=42...(11) H LEU 86 - H GLN 91 far 0 99 0 - 6.3-9.3 HZ PHE 47 - H GLN 391 far 0 87 0 - 6.5-9.8 H LEU 86 - H GLN 391 far 0 99 0 - 7.1-11.3 HD1 TRP 72 - H GLN 91 far 0 81 0 - 7.8-12.6 Violated in 2 structures by 0.03 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 12 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 391 far 5 97 5 - 3.2-9.3 HA GLN 91 - H GLN 391 far 2 95 3 - 3.8-8.0 HA PHE 92 - H GLN 91 far 0 97 0 - 4.1-5.2 HA PRO 112 - H GLN 391 far 0 100 0 - 5.1-7.2 HA PRO 112 - H GLN 91 far 0 100 0 - 5.2-8.7 HA GLN 59 - H GLN 391 far 0 65 0 - 5.8-8.8 HB3 SER 111 - H GLN 391 far 0 97 0 - 7.0-11.0 HB3 SER 111 - H GLN 91 far 0 97 0 - 7.1-12.1 HA GLN 105 - H GLN 91 far 0 98 0 - 8.1-12.3 HA ARG 46 - H GLN 91 far 0 100 0 - 8.8-12.2 HA GLN 59 - H GLN 91 far 0 65 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 0 93 0 - 5.0-7.7 HA LEU 86 + H GLN 391 far 0 93 0 - 5.5-10.4 HA GLU 60 + H GLN 391 far 0 85 0 - 7.8-12.4 HA GLU 67 + H GLN 391 far 0 99 0 - 9.1-12.4 HA GLU 67 + H GLN 91 far 0 99 0 - 10.0-13.1 Violated in 20 structures by 1.84 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 1 out of 5 assignments used, quality = 0.80: QD2 LEU 65 + H GLN 91 OK 80 100 80 100 2.3-6.6 2409/413=69, 8296/5.2=53, 3140/3155=49, 3229/6.3=46...(15) QD2 LEU 65 - H GLN 391 far 15 100 15 - 2.8-8.0 HG2 ARG 44 - H GLN 91 far 7 98 8 - 4.8-11.3 HG2 ARG 44 - H GLN 391 far 0 98 0 - 8.0-14.6 Violated in 6 structures by 0.13 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 5.08 A increased from 4.06 A): 4 out of 10 assignments used, quality = 0.99: QD1 LEU 65 + H GLN 91 OK 92 99 93 100 3.2-4.8 2.1/1153=68, 2401/413=57, 3230/6.3=41, 292/85=41...(15) QD2 LEU 89 + H GLN 91 OK 76 98 78 99 3.6-5.4 4.8/403=63, 6.0/1157=49, 3185/1158=44, 856/6.9=38...(13) QD1 LEU 65 + H GLN 391 OK 47 99 48 99 1.3-5.8 3219/3.0=61, 8284/4.8=59, 2395/1149=58, 8289/7.0=37...(12) QD2 LEU 89 + H GLN 391 OK 29 98 38 78 3.6-7.3 3200/1149=50, 6.5/1160=40, 6.5/1159=13, 3219/3.0=12 QD1 LEU 87 - H GLN 91 far 12 99 13 - 4.9-7.5 QD1 LEU 87 - H GLN 391 far 10 99 10 - 4.8-8.8 QD2 LEU 45 - H GLN 91 far 2 89 3 - 5.2-9.2 QD1 LEU 84 - H GLN 91 far 0 99 0 - 8.5-11.9 QD1 LEU 84 - H GLN 391 far 0 99 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.48 A increased from 4.21 A): 1 out of 6 assignments used, quality = 0.91: HG3 GLN 91 + H GLN 91 OK 91 95 98 98 2.3-4.7 5.2=66, 5.4/413=45, 295/85=38, 6.8/1157=28...(12) HG3 GLN 91 - H GLN 391 poor 19 95 20 - 3.3-9.6 HB3 LEU 62 - H GLN 391 poor 15 78 40 48 1.5-6.0 3.1/2312=26, 8197/1159=9, 295/85=7, 2296/403=7...(7) HB3 LEU 62 - H GLN 91 far 0 78 0 - 5.9-9.6 QG2 THR 56 - H GLN 391 far 0 98 0 - 8.9-13.0 Violated in 2 structures by 0.03 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 11 assignments used, quality = 0.00: HB2 LEU 62 + H GLN 391 poor 18 73 25 - 1.7-7.3 HG LEU 89 + H GLN 91 far 0 100 0 - 5.0-7.5 HG LEU 89 + H GLN 391 far 0 100 0 - 5.5-9.0 QB LEU 84 + H GLN 91 far 0 65 0 - 6.4-10.6 HB2 LEU 62 + H GLN 91 far 0 73 0 - 6.6-9.7 HB2 LEU 45 + H GLN 91 far 0 65 0 - 6.8-9.3 QB LEU 84 + H GLN 391 far 0 65 0 - 7.7-11.8 HG2 ARG 70 + H GLN 91 far 0 90 0 - 8.2-12.6 HG3 PRO 109 + H GLN 91 far 0 83 0 - 8.3-11.3 HG3 PRO 109 + H GLN 391 far 0 83 0 - 9.8-12.6 Violated in 11 structures by 0.62 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 9 assignments used, quality = 0.88: QB GLU 90 + H GLN 91 OK 88 98 100 90 1.8-3.3 4.0=64, 3.3/403=46, 1164/413=17, 6.8/1155=11...(9) HG2 GLU 113 - H GLN 391 far 2 92 3 - 3.7-8.2 QB GLU 90 - H GLN 391 far 0 98 0 - 4.2-9.2 HG3 GLN 64 - H GLN 91 far 0 100 0 - 6.3-13.7 HB3 CYS 69 - H GLN 91 far 0 63 0 - 7.4-9.0 HB3 CYS 69 - H GLN 391 far 0 63 0 - 8.0-9.8 HG3 GLN 64 - H GLN 391 far 0 100 0 - 8.1-12.3 HG2 GLN 59 - H GLN 391 far 0 78 0 - 8.5-12.0 HG2 GLU 113 - H GLN 91 far 0 92 0 - 9.3-13.0 Violated in 3 structures by 0.03 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 6 assignments used, quality = 0.89: HB2 PHE 92 + H GLN 91 OK 89 95 98 96 4.0-4.6 4.0/413=70, 3168/6.9=29, 7.2=28, 3249/7.9=19...(12) HD2 ARG 66 - H GLN 391 far 7 68 10 - 3.9-10.3 HB2 PHE 92 - H GLN 391 far 5 95 5 - 4.4-8.8 HD2 ARG 66 - H GLN 91 far 0 68 0 - 6.5-12.3 HA CYS 69 - H GLN 91 far 0 100 0 - 7.7-9.6 HA CYS 69 - H GLN 391 far 0 100 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.72 A increased from 3.97 A): 2 out of 13 assignments used, quality = 0.95: QG1 VAL 88 + H GLN 91 OK 91 100 93 98 3.2-4.6 3.2/3155=60, 8205/403=50, 1169/413=42, 4.0/368=28...(14) QG1 VAL 88 + H GLN 391 OK 49 100 50 98 1.5-4.1 2.1/1160=90, 2760/1149=43, 2262/2312=20, 1169/420=18...(11) QD1 LEU 93 - H GLN 91 far 9 73 13 - 3.5-7.6 QD2 LEU 86 - H GLN 91 far 2 81 3 - 4.8-8.5 QD1 LEU 93 - H GLN 391 far 0 73 0 - 6.6-10.4 QD2 LEU 86 - H GLN 391 far 0 81 0 - 7.2-10.4 QD1 LEU 118 - H GLN 91 far 0 81 0 - 8.6-12.6 HB3 LEU 96 - H GLN 391 far 0 98 0 - 8.8-13.9 QD1 LEU 118 - H GLN 391 far 0 81 0 - 9.3-13.0 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.6-13.0 QD2 LEU 118 - H GLN 391 far 0 100 0 - 9.7-11.3 HB3 LEU 96 - H GLN 91 far 0 98 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 5 assignments used, quality = 0.00: QG2 VAL 88 - H GLN 391 poor 13 97 40 34 2.2-5.3 2.1/1159=18, 3148/2312=17, 6.5/1154=2 QG2 VAL 88 - H GLN 91 far 0 97 0 - 4.5-5.7 QG1 VAL 119 - H GLN 391 far 0 99 0 - 7.7-9.9 QG1 VAL 119 - H GLN 91 far 0 99 0 - 8.4-10.0 Violated in 7 structures by 0.10 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 2 out of 6 assignments used, quality = 0.99: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.1 3.5=100 HG3 GLN 91 + HE22 GLN 391 OK 53 98 55 97 2.4-7.6 3223=30, 1063/1.7=30, 1.8/1163=28, ~3227=25...(21) HB3 LEU 62 - HE22 GLN 391 lone 3 68 30 16 3.3-7.0 ~3222=11, 1155/6.7=5 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 5.5-10.4 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 5.9-11.2 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 6.5-12.3 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 5.02 A increased from 4.46 A): 3 out of 11 assignments used, quality = 0.95: QB ALA 95 + HE22 GLN 91 OK 90 99 93 98 2.0-4.4 1719=73, 2.9/446=54, 1064/1.7=49, ~416=42...(9) QG ARG 48 + HE22 GLN 91 OK 29 100 33 89 3.3-7.0 3.4/1995=54, ~414=49, ~1996=46, 1064/1.7=15 QB ALA 95 + HE22 GLN 391 OK 24 99 43 57 1.7-6.8 1719=20, 1064/1.7=15, 2.9/446=13, 8163/446=11...(7) QG ARG 66 - HE22 GLN 391 far 6 63 10 - 1.7-8.3 QG ARG 48 - HE22 GLN 391 far 0 100 0 - 6.0-11.4 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 6.1-11.0 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 6.4-11.9 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.9-11.9 HG LEU 45 - HE22 GLN 391 far 0 100 0 - 9.2-15.7 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 9.7-13.0 QG ARG 46 - HE22 GLN 391 far 0 63 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 2 out of 8 assignments used, quality = 1.00: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG2 GLN 91 + HE22 GLN 391 OK 47 99 50 96 2.0-7.1 3226=29, 3227/1.7=28, 1.8/3223=25, ~1063=21...(21) HG LEU 87 - HE22 GLN 91 far 0 78 0 - 6.4-12.2 HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 6.4-12.3 HG LEU 87 - HE22 GLN 391 far 0 78 0 - 8.4-13.5 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 8.7-13.1 HG LEU 84 - HE22 GLN 91 far 0 96 0 - 9.8-18.8 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 10.0-14.5 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 10 assignments used, quality = 0.92: QB GLU 90 + H PHE 92 OK 90 100 90 100 3.5-5.6 1157/413=89, 1143/406=70, 6.4=64, 5.4/2935=51...(12) HG2 GLU 113 + H PHE 392 OK 23 99 43 56 2.7-7.8 7.0/1166=40, 3833/2317=16, 3833/2317=10 HG3 GLN 59 - H PHE 392 poor 15 73 20 - 4.4-9.2 QB GLU 90 - H PHE 392 poor 8 100 30 27 3.6-9.2 7.6/2769=11, 8.1/424=8, 5.4/427=4, 8.5/3247=3 HG3 GLN 64 - H PHE 92 far 2 98 3 - 4.7-12.3 HG2 GLN 59 - H PHE 392 far 0 60 0 - 6.0-9.7 HG3 GLN 64 - H PHE 392 far 0 98 0 - 6.7-12.0 HG2 GLU 113 - H PHE 92 far 0 99 0 - 8.0-11.2 HG2 GLN 59 - H PHE 92 far 0 60 0 - 9.2-12.5 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 1 out of 5 assignments used, quality = 0.70: HB VAL 88 + H PHE 92 OK 70 100 73 97 3.1-5.5 3.0/3158=71, 2.1/1169=64, 6.1/2935=45, 7.8/406=29...(6) HB VAL 88 - H PHE 392 poor 8 100 25 32 3.8-6.8 2.1/2769=30, 8.2/1164=2 HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.7-8.9 HB2 LEU 87 - H PHE 392 far 0 100 0 - 8.5-10.8 HG2 GLU 41 - H PHE 92 far 0 99 0 - 9.4-13.6 Violated in 1 structures by 0.00 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 11 assignments used, quality = 0.20: HB3 PRO 112 + H PHE 392 OK 20 98 38 55 2.0-6.0 8266/2317=20, 3751/2317=16, 3796/2769=14, 1042/3.6=11...(7) QB ALA 61 - H PHE 392 poor 20 99 20 - 4.4-8.5 QB ALA 61 - H PHE 92 far 17 99 18 - 3.5-6.0 HB3 PRO 112 - H PHE 92 far 15 98 15 - 3.1-5.9 HB3 GLU 113 - H PHE 392 far 0 85 0 - 5.5-9.7 HG LEU 96 - H PHE 92 far 0 71 0 - 7.2-10.7 HG LEU 96 - H PHE 392 far 0 71 0 - 7.3-11.7 HB3 PRO 109 - H PHE 392 far 0 95 0 - 8.1-12.5 HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.1-11.8 HB3 GLU 113 - H PHE 92 far 0 85 0 - 9.1-13.1 QB ARG 46 - H PHE 92 far 0 71 0 - 9.7-11.4 Violated in 5 structures by 0.29 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 5.6-8.4 HB3 LEU 87 + H PHE 92 far 0 71 0 - 5.9-8.9 HG LEU 89 + H PHE 392 far 0 89 0 - 6.1-11.1 HB3 LEU 87 + H PHE 392 far 0 71 0 - 7.7-9.9 Violated in 20 structures by 2.15 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.51: HB3 LEU 65 + H PHE 92 OK 33 90 38 98 2.8-5.5 3.1/2409=53, 3.1/2401=52, 315/425=36, ~3230=35...(10) HB3 LEU 62 + H PHE 392 OK 27 85 50 63 1.9-4.5 3.1/2317=31, ~3228=13, 2371/2409=9, ~2289=7...(10) HB3 LEU 62 - H PHE 92 far 2 85 3 - 4.6-7.7 HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.2-7.2 HB3 LEU 89 - H PHE 392 far 0 100 0 - 5.4-10.5 HB3 LEU 65 - H PHE 392 far 0 90 0 - 6.5-9.1 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.1-10.8 HB3 LEU 86 - H PHE 392 far 0 100 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.61 A increased from 4.34 A): 2 out of 12 assignments used, quality = 0.97: QG1 VAL 88 + H PHE 92 OK 94 100 95 99 1.9-4.4 2769=58, 3.2/3158=51, 2.1/1165=49, 2760/4.5=43...(13) QG1 VAL 88 + H PHE 392 OK 42 100 48 89 2.7-5.1 3796/1166=57, 2769=28, 2262/2317=21, 1159/413=20...(12) QD1 LEU 93 - H PHE 92 far 7 73 10 - 4.0-7.0 QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.4-9.7 QD1 LEU 93 - H PHE 392 far 0 73 0 - 6.7-10.9 HB3 LEU 96 - H PHE 392 far 0 98 0 - 7.7-12.2 HB3 LEU 96 - H PHE 92 far 0 98 0 - 7.9-10.9 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.0-12.5 QD2 LEU 86 - H PHE 392 far 0 81 0 - 8.4-11.9 QD2 LEU 118 - H PHE 392 far 0 100 0 - 8.4-10.8 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.4-11.7 QD2 LEU 118 - H PHE 92 far 0 100 0 - 9.2-11.9 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 4.41 A increased from 3.71 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 65 + H PHE 92 OK 97 99 98 100 1.3-4.2 2401=79, 3230/3.0=68, 2.1/2409=56, 2395/4.5=54...(18) QD2 LEU 89 + H PHE 92 OK 35 76 48 96 3.4-5.8 3.8/2935=44, 3185/429=36, 4.8/406=35, 3200/4.5=32...(12) QD1 LEU 65 + H PHE 392 OK 29 99 30 97 3.5-5.5 8289/4.4=58, 3219/3.6=45, 8284/4.9=44, 8282/2769=32...(11) QD2 LEU 89 - H PHE 392 far 6 76 8 - 4.3-8.1 QD1 LEU 87 - H PHE 92 far 0 81 0 - 5.9-9.2 QD1 LEU 87 - H PHE 392 far 0 81 0 - 6.9-10.4 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.50 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.85: QD2 LEU 65 + H PHE 92 OK 85 100 85 100 1.9-4.9 2409=99, 3229/3.0=88, 2.1/2401=76, 2402/4.5=71...(19) QD2 LEU 65 - H PHE 392 far 10 100 10 - 4.4-7.9 HG2 ARG 44 - H PHE 92 far 0 100 0 - 5.9-12.1 HG2 ARG 44 - H PHE 392 far 0 100 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 2 out of 5 assignments used, quality = 0.75: QD2 LEU 62 + H PHE 392 OK 50 100 50 100 1.0-3.4 8215/4.4=69, 2317=49, 3751/1166=44, 8216/6.4=38...(25) QD2 LEU 62 + H PHE 92 OK 50 100 50 100 1.9-4.3 2317=49, 2308/4.5=42, 3228/3.0=36, 2361/2401=34...(22) HB3 ARG 44 - H PHE 92 far 0 99 0 - 6.5-10.2 QD1 LEU 73 - H PHE 392 far 0 99 0 - 9.4-13.1 QD1 LEU 73 - H PHE 92 far 0 99 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.73: QD2 LEU 62 + H LEU 393 OK 49 100 50 97 3.0-5.1 8215/4.5=71, 8216/6.6=39, 2317/419=30, 3228/3.6=25...(14) QD2 LEU 62 + H LEU 93 OK 48 100 50 96 2.6-5.2 2308/4.6=43, 3228/3.6=36, 3238/444=33, 3237/4.7=33...(14) HB3 ARG 44 - H LEU 93 far 0 93 0 - 9.6-13.1 Violated in 1 structures by 0.00 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 101 - H GLY 94 poor 16 73 40 55 2.8-6.1 3503/1181=24, 3.5/433=23, 3269/1180=11, 1183/8.0=10 HG2 GLN 101 - H GLY 394 far 0 73 0 - 5.9-10.7 HB VAL 88 - H GLY 394 far 0 65 0 - 6.3-9.8 HB VAL 88 - H GLY 94 far 0 65 0 - 6.6-9.4 HG3 GLU 60 - H GLY 394 far 0 100 0 - 7.6-12.1 HG3 GLU 60 - H GLY 94 far 0 100 0 - 8.7-13.8 QG GLU 99 - H GLY 94 far 0 96 0 - 9.2-11.6 Violated in 4 structures by 0.04 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 58 + H LEU 393 far 17 99 18 - 4.7-9.2 HB VAL 119 + H LEU 393 far 2 100 3 - 5.1-11.7 HG2 PRO 58 + H LEU 93 far 0 99 0 - 5.4-8.2 HB2 LEU 89 + H LEU 93 far 0 100 0 - 5.7-7.9 HG3 GLU 114 + H LEU 393 far 0 100 0 - 5.7-9.4 HG3 GLU 114 + H LEU 93 far 0 100 0 - 6.2-12.1 HB VAL 119 + H LEU 93 far 0 100 0 - 7.5-9.4 HB2 GLN 64 + H LEU 393 far 0 92 0 - 8.2-14.3 HB2 LEU 89 + H LEU 393 far 0 100 0 - 8.7-12.1 HB2 GLN 64 + H LEU 93 far 0 92 0 - 9.2-13.3 HG2 PRO 97 + H LEU 93 far 0 90 0 - 9.9-12.3 Violated in 12 structures by 0.23 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 4.29 A increased from 3.62 A): 1 out of 11 assignments used, quality = 0.89: HB2 LEU 93 + H GLY 94 OK 89 89 100 100 2.8-4.3 4.6=79, 1.8/1178=73, 4.0/422=61, 3.1/1180=52...(18) HB3 GLN 101 - H GLY 94 far 5 100 5 - 3.5-6.4 HB3 GLU 113 - H GLY 394 far 2 60 3 - 4.4-10.5 HB2 LEU 65 - H GLY 94 far 0 100 0 - 5.8-9.1 HB2 LEU 93 - H GLY 394 far 0 89 0 - 5.9-12.2 HG LEU 118 - H GLY 394 far 0 95 0 - 6.9-9.9 HB VAL 104 - H GLY 394 far 0 87 0 - 7.0-10.3 HB VAL 104 - H GLY 94 far 0 87 0 - 7.2-9.7 HB2 LEU 65 - H GLY 394 far 0 100 0 - 7.6-10.4 HB3 GLN 101 - H GLY 394 far 0 100 0 - 7.9-12.2 HG LEU 118 - H GLY 94 far 0 95 0 - 9.3-12.2 Violated in 2 structures by 0.01 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 8 assignments used, quality = 0.94: QB ALA 95 + H GLY 94 OK 94 99 95 100 3.5-4.2 2.9/431=83, 1725=56, 3232/435=55, 2.1/434=52...(20) QB ALA 95 - H GLY 394 poor 20 99 40 49 3.2-7.4 8163/423=16, 1725=12, 5.7/1181=10, 8167/3.0=8...(8) QG ARG 48 - H GLY 94 far 7 96 8 - 3.9-8.6 HG12 ILE 100 - H GLY 94 far 0 60 0 - 6.4-10.0 HG12 ILE 100 - H GLY 394 far 0 60 0 - 7.1-9.9 QG ARG 66 - H GLY 394 far 0 92 0 - 7.3-13.7 HG LEU 45 - H GLY 94 far 0 98 0 - 8.0-13.8 QG ARG 66 - H GLY 94 far 0 92 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.45 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.5-4.5 4.6=88, 1.8/1176=82, 765/422=70, 3.1/1180=56...(14) HB3 LEU 93 - H GLY 394 far 0 98 0 - 5.4-11.8 HB3 LEU 65 - H GLY 94 far 0 97 0 - 5.9-8.7 HB3 LEU 89 - H GLY 394 far 0 65 0 - 7.5-11.5 HB3 LEU 65 - H GLY 394 far 0 97 0 - 7.6-10.4 HB3 LEU 89 - H GLY 94 far 0 65 0 - 8.1-10.8 HB3 LEU 45 - H GLY 94 far 0 57 0 - 8.1-11.5 Violated in 3 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 0 out of 13 assignments used, quality = 0.00: QD1 LEU 93 + H GLY 94 far 11 89 13 - 4.1-5.5 HB3 LEU 96 + H GLY 94 far 7 100 8 - 3.8-7.0 HB3 LEU 96 + H GLY 394 far 2 100 3 - 4.1-9.6 QG1 VAL 88 + H GLY 394 far 2 97 3 - 4.5-8.0 QD1 LEU 93 + H GLY 394 far 0 89 0 - 4.6-10.0 QG1 VAL 88 + H GLY 94 far 0 97 0 - 5.1-8.1 QD2 LEU 118 + H GLY 394 far 0 100 0 - 6.4-9.5 QD1 LEU 118 + H GLY 394 far 0 93 0 - 7.4-9.5 QD1 LEU 118 + H GLY 94 far 0 93 0 - 8.2-10.2 QG2 ILE 100 + H GLY 394 far 0 87 0 - 8.2-10.4 QG2 ILE 100 + H GLY 94 far 0 87 0 - 8.5-10.5 QD2 LEU 118 + H GLY 94 far 0 100 0 - 8.8-12.1 QD2 LEU 86 + H GLY 94 far 0 63 0 - 9.2-13.7 Violated in 14 structures by 0.24 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.77 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 93 + H GLY 94 OK 95 100 95 100 3.7-4.9 5.0=88, 881/3.6=82, 3.1/1176=72, 3294/422=71...(17) QD2 LEU 93 - H GLY 394 far 5 100 5 - 2.5-7.6 QD1 LEU 89 - H GLY 94 far 2 81 3 - 4.9-9.9 QD1 LEU 89 - H GLY 394 far 0 81 0 - 6.8-10.6 QD1 LEU 45 - H GLY 94 far 0 71 0 - 8.2-12.3 Violated in 2 structures by 0.01 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.50 A increased from 4.87 A): 2 out of 2 assignments used, quality = 0.77: QD1 LEU 96 + H GLY 94 OK 64 99 65 100 3.2-5.9 3261/3.6=83, 3318/1180=80, 3357/438=63, 3265/5.5=55...(16) QD1 LEU 96 + H GLY 394 OK 35 99 45 78 4.1-6.8 ~3330=20, 1113/423=18, 3332/3.0=16, 3258/4.2=14...(12) Violated in 0 structures by 0.00 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 + H LEU 396 far 5 95 5 - 4.3-9.0 HG2 GLN 64 + H LEU 96 far 0 99 0 - 6.2-10.5 HB3 ASP 120 + H LEU 96 far 0 95 0 - 7.9-11.6 HG2 GLN 64 + H LEU 396 far 0 99 0 - 8.7-11.7 Violated in 19 structures by 1.24 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 5.50 A increased from 4.76 A): 2 out of 9 assignments used, quality = 0.96: HG2 GLN 101 + H LEU 96 OK 95 100 95 100 2.6-5.2 3503/4.9=68, 1.8/4101=59, 3337/3.8=55, 3518/5.7=54...(16) HB2 PRO 58 + H LEU 396 OK 31 78 50 80 1.5-3.7 3337/4.1=19, 3.0/2162=18, ~3341=17, ~3344=14...(16) HB2 PRO 58 - H LEU 96 poor 18 78 43 53 4.5-6.7 3333/3.8=20, 3324/4.9=14, ~3345=8, ~978=5...(11) HG2 GLN 101 - H LEU 396 far 7 100 8 - 5.6-9.3 HG3 GLU 60 - H LEU 96 far 4 89 5 - 5.2-10.2 HG3 GLU 60 - H LEU 396 far 0 89 0 - 6.1-9.8 QG GLN 105 - H LEU 96 far 0 60 0 - 8.4-10.5 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.2-10.2 QG GLN 105 - H LEU 396 far 0 60 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 13 assignments used, quality = 0.22: HG3 GLN 101 + H LEU 96 OK 22 76 33 90 3.1-5.6 1.8/1183=33, 4092/4.9=32, 4101=28, 3.5/452=21...(13) HB2 GLN 101 - H LEU 96 poor 19 65 33 88 3.7-6.1 3.0/4101=32, 3.0/1183=29, 3506/4.9=26, 3.0/3521=22...(11) HB3 GLU 60 - H LEU 96 far 2 71 3 - 4.1-9.9 HB2 GLN 101 - H LEU 396 far 0 65 0 - 5.3-8.8 HG3 GLN 101 - H LEU 396 far 0 76 0 - 5.3-9.4 HB3 PRO 97 - H LEU 96 far 0 100 0 - 5.4-6.8 QB GLU 54 - H LEU 396 far 0 96 0 - 6.4-12.1 HB3 GLU 60 - H LEU 396 far 0 71 0 - 6.6-9.8 HB3 PRO 97 - H LEU 396 far 0 100 0 - 6.8-10.3 QB GLU 54 - H LEU 96 far 0 96 0 - 7.9-11.6 QB GLU 99 - H LEU 96 far 0 90 0 - 8.7-10.3 QB GLU 99 - H LEU 396 far 0 90 0 - 9.3-11.1 HB2 GLU 113 - H LEU 396 far 0 95 0 - 9.4-14.2 Violated in 11 structures by 0.47 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.41: HG LEU 96 + H LEU 96 OK 41 100 45 92 1.4-4.5 3.0/1186=51, 4.9=34, 3.0/1187=31, 2.1/1189=30...(9) HG LEU 96 - H LEU 396 poor 15 100 25 60 2.9-5.9 2.1/3353=16, 2.1/1189=14, 3.0/3362=11, 3.0/3363=9...(11) QB ALA 61 - H LEU 96 poor 6 81 33 22 1.5-4.2 3310/3.6=16, 919/3.0=4, 1746/4.9=2, 3310/1721=2 QB ALA 61 - H LEU 396 far 2 81 3 - 3.6-6.1 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.9-13.5 HB3 PRO 109 - H LEU 396 far 0 93 0 - 9.9-13.8 Violated in 4 structures by 0.11 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.61: HB2 LEU 96 + H LEU 96 OK 61 63 100 97 2.3-3.4 3.8=76, 1.8/1187=43, 3.0/1185=37, 3.1/1189=27...(12) HB2 LEU 96 - H LEU 396 far 9 63 15 - 3.4-6.0 HG12 ILE 100 - H LEU 396 far 0 100 0 - 4.7-6.8 HG12 ILE 100 - H LEU 96 far 0 100 0 - 4.8-7.0 QB ALA 63 - H LEU 96 far 0 76 0 - 6.8-10.7 QB ALA 63 - H LEU 396 far 0 76 0 - 8.3-10.3 Violated in 6 structures by 0.01 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 2 out of 12 assignments used, quality = 0.93: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.3-3.4 3.8=96, 1.8/1186=81, 3.0/1185=43, 3317/4.9=37...(14) HB3 LEU 96 + H LEU 396 OK 30 90 43 79 1.7-4.7 3362=17, 3.1/3353=16, 3.0/1185=16, 3.1/1189=15...(16) QD1 ILE 100 - H LEU 396 poor 12 73 48 35 2.7-4.2 2725/4101=15, 3472/1189=10, 2728/463=6, 3487=5...(6) QD1 ILE 100 - H LEU 96 far 4 73 5 - 3.9-5.8 QG2 ILE 100 - H LEU 396 far 0 100 0 - 5.4-7.2 QG2 ILE 100 - H LEU 96 far 0 100 0 - 6.7-8.1 QD1 LEU 118 - H LEU 396 far 0 63 0 - 6.7-11.1 QD2 LEU 118 - H LEU 396 far 0 97 0 - 6.8-11.1 QG1 VAL 88 - H LEU 96 far 0 100 0 - 6.9-10.3 QG1 VAL 88 - H LEU 396 far 0 100 0 - 8.6-11.3 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.6-10.4 QD2 LEU 118 - H LEU 96 far 0 97 0 - 8.9-11.8 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): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 0.9-4.2 4.9=90, 3.1/1186=84, 3317/3.8=80, 2.1/1185=64...(16) QD1 LEU 96 + H LEU 396 OK 45 100 48 94 3.2-5.3 3353=28, 2.1/1189=27, 2.1/1185=23, 3317/3362=20...(23) Violated in 0 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 1.7-4.2 3.1/1186=74, 4.9=67, 2.1/1185=60, 931/3.0=49...(24) QD2 LEU 96 + H LEU 396 OK 46 99 50 94 1.2-2.9 3347=25, 2.1/3353=24, 2.1/1185=22, 1112/4.5=19...(24) Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.42 A increased from 4.16 A): 1 out of 2 assignments used, quality = 0.74: HA PRO 97 + H GLU 99 OK 74 87 95 89 3.7-4.5 2.5/465=60, 2.5/3444=48, 6.5=32, 8.9/1192=12...(6) HA PRO 97 - H GLU 399 far 0 87 0 - 8.0-10.9 Violated in 1 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 12 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.1-2.7 3.2=100 HG3 GLN 101 - H GLU 99 far 0 90 0 - 3.6-7.6 HB2 GLN 101 - H GLU 99 far 0 83 0 - 3.7-5.9 HB3 PRO 97 - H GLU 99 far 0 100 0 - 3.9-4.5 QB GLU 54 - H GLU 399 far 0 85 0 - 4.1-10.2 HB2 GLU 125 - H GLU 99 far 0 78 0 - 5.2-16.5 QB GLU 54 - H GLU 99 far 0 85 0 - 6.9-10.1 QB GLU 99 - H GLU 399 far 0 98 0 - 7.6-10.3 HB3 PRO 97 - H GLU 399 far 0 100 0 - 7.8-12.7 HB2 GLU 125 - H GLU 399 far 0 78 0 - 8.1-17.2 HG3 GLN 101 - H GLU 399 far 0 90 0 - 8.3-13.1 HB2 GLN 101 - H GLU 399 far 0 83 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 1 out of 6 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.7-3.8 4.3=77, 243/224=49, 416/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 2 97 3 - 3.9-7.6 QG GLU 99 - H GLU 399 far 0 68 0 - 6.4-9.2 HB2 PRO 58 - H GLU 399 far 0 60 0 - 6.9-10.3 HG2 GLN 101 - H GLU 399 far 0 97 0 - 7.6-13.0 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.0-12.7 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 12 assignments used, quality = 0.98: QG2 ILE 100 + H GLU 99 OK 96 98 98 100 3.9-5.3 4.0/224=78, 1612/3.2=74, 1613/4.3=69, 2034/3.0=65...(15) QD1 ILE 100 + H GLU 99 OK 51 97 53 100 2.8-5.4 3488/224=76, 3489/453=55, 6.2/1192=46, ~2034=41...(14) QG2 ILE 100 - H GLU 399 poor 9 98 25 38 4.4-6.7 3449/3.6=36, 3405/5.0=2 QD2 LEU 122 - H GLU 99 far 6 76 8 - 5.3-9.9 QD1 LEU 122 - H GLU 99 far 2 78 3 - 5.5-8.6 QD1 ILE 100 - H GLU 399 lone 1 97 28 2 4.4-7.1 2727/6.3=1 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.3-7.1 HB3 LEU 96 - H GLU 99 far 0 60 0 - 6.6-8.8 HB3 LEU 96 - H GLU 399 far 0 60 0 - 6.9-11.1 QD2 LEU 122 - H GLU 399 far 0 76 0 - 7.1-13.2 QD1 LEU 122 - H GLU 399 far 0 78 0 - 8.9-12.9 QQG VAL 104 - H GLU 399 far 0 85 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.66 A increased from 3.26 A): 1 out of 11 assignments used, quality = 1.00: HG2 GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 HB2 PRO 58 - HE21 GLN 401 lone 5 78 43 16 2.9-5.4 2132/1658=4, 3337/3364=4, 3269/3291=3, 3324/3355=2...(6) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 4.9-7.7 HG2 GLN 101 - HE21 GLN 401 far 0 100 0 - 5.0-9.9 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 5.4-7.4 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 7.3-8.9 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 7.6-12.6 HG2 GLU 114 - HE21 GLN 101 far 0 85 0 - 8.3-12.7 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 8.4-13.7 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 8.6-13.9 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 7.6-11.5 HG3 GLN 64 + HE21 GLN 101 far 0 87 0 - 7.8-15.3 QB GLU 90 + HE21 GLN 401 far 0 60 0 - 8.7-12.1 QB GLU 90 + HE21 GLN 101 far 0 60 0 - 9.8-11.9 Violated in 20 structures by 4.29 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.61 A increased from 3.40 A): 2 out of 11 assignments used, quality = 0.93: HG3 GLN 101 + HE21 GLN 101 OK 87 97 90 100 2.1-3.6 3.5=100 HB2 GLN 101 + HE21 GLN 101 OK 43 99 45 96 1.9-4.6 437/3.5=58, 4.5=53, 3.0/475=40, ~477=24...(14) HB3 PRO 58 - HE21 GLN 401 far 2 97 3 - 3.6-5.5 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 4.7-8.0 HG3 GLN 101 - HE21 GLN 401 far 0 97 0 - 5.2-9.6 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 5.4-10.2 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.5-8.8 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 7.7-13.1 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.0-10.1 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 8.2-10.6 HB2 GLU 125 - HE21 GLN 401 far 0 100 0 - 9.4-16.8 Violated in 4 structures by 0.02 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.73 A increased from 3.79 A): 2 out of 15 assignments used, quality = 0.84: HB3 GLN 101 + HE21 GLN 101 OK 78 87 90 100 1.9-4.6 4.5=100 HB VAL 104 + HE21 GLN 101 OK 26 100 38 69 2.9-6.1 3598/475=43, 3589/1201=35, 1.9/1200=15, 1684/1199=1 HG LEU 93 - HE21 GLN 101 poor 17 63 33 82 2.2-6.6 2.1/3291=36, 4.3/455=35, 3.0/1199=26, 3265/1201=21...(7) HB VAL 104 - HE21 GLN 401 far 0 100 0 - 6.0-9.0 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.1-7.8 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 6.2-9.4 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.6-9.7 HG LEU 93 - HE21 GLN 401 far 0 63 0 - 6.6-11.5 HB2 LEU 65 - HE21 GLN 101 far 0 78 0 - 6.9-12.2 HB3 GLN 101 - HE21 GLN 401 far 0 87 0 - 7.0-11.1 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 7.2-9.3 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 7.9-10.7 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 8.4-12.3 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 8.5-12.3 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.3-11.8 Violated in 1 structures by 0.01 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.88 A increased from 4.34 A): 3 out of 7 assignments used, quality = 0.92: HB2 LEU 96 + HE21 GLN 101 OK 86 93 93 100 1.2-5.1 3339/475=47, 3364=47, 3.1/1201=47, 3337/3.5=44...(14) HG12 ILE 100 + HE21 GLN 101 OK 31 85 38 96 3.1-6.6 3468/1201=30, 3476/4.5=29, 7.1/475=29, 4096/3.5=28...(14) HB2 LEU 96 + HE21 GLN 401 OK 20 93 30 72 3.5-8.7 3.1/1201=18, 3.1/1202=18, 3364=14, ~1209=13...(12) HG12 ILE 100 - HE21 GLN 401 poor 18 85 38 55 3.6-7.3 3.2/1675=14, 1206/1.7=12, 3468/1201=12, 2.1/1200=11...(8) QB ALA 63 - HE21 GLN 101 far 0 98 0 - 7.4-13.7 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 8.4-11.4 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 2 out of 6 assignments used, quality = 0.59: HB3 LEU 93 + HE21 GLN 101 OK 38 71 63 85 3.0-6.8 2.9/455=48, 3.1/3291=34, ~456=25, ~1205=17...(7) QB ALA 115 + HE21 GLN 101 OK 35 97 50 72 2.2-5.1 1207/1.7=47, 3320/1201=29, 3253/3291=13, 982/481=8...(6) QB ALA 115 - HE21 GLN 401 poor 15 97 35 44 4.6-6.6 1207/1.7=21, 4.6/1658=11, 3320/1201=11, 982/481=10 HB3 LEU 93 - HE21 GLN 401 far 2 71 3 - 4.9-10.4 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 7.6-11.9 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 5.14 A increased from 4.33 A): 6 out of 14 assignments used, quality = 0.98: HB3 LEU 96 + HE21 GLN 101 OK 66 78 85 99 1.2-6.3 3.1/1201=52, 1.8/1198=48, 3.1/1202=46, 3335/475=38...(15) QQG VAL 104 + HE21 GLN 101 OK 61 68 90 99 2.0-3.6 3501/475=69, 3596/3.5=46, 3512/4.5=41, 3591/1201=35...(12) QD1 ILE 100 + HE21 GLN 101 OK 53 87 65 94 3.7-5.6 8114/58=37, 3472/1202=36, 6.9/475=35, 3489/6.7=32...(11) QD1 ILE 100 + HE21 GLN 401 OK 42 87 50 97 1.6-5.2 2725/3.5=78, 3485/58=36, 3512/4.6=30, 3504/3.5=22...(12) HB3 LEU 96 + HE21 GLN 401 OK 26 78 45 74 2.6-8.4 3.1/1201=20, 3.1/1202=19, ~1209=14, 1.8/3364=14...(12) QG2 ILE 100 + HE21 GLN 401 OK 22 100 40 54 3.9-6.4 1675=20, 4093/3.5=11, 3.2/1198=8, 1208/1.7=8...(8) QQG VAL 104 - HE21 GLN 401 poor 15 68 23 - 4.5-6.6 QD1 LEU 122 - HE21 GLN 101 far 3 60 5 - 4.5-8.0 QD2 LEU 118 - HE21 GLN 101 far 2 89 3 - 5.3-9.4 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 5.5-9.6 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 5.5-7.7 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 5.7-9.2 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 6.2-10.4 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.4-2.6 3503/3.5=69, 3331/475=63, 4092/3.5=63, 3506/4.5=53...(29) QD1 LEU 96 + HE21 GLN 401 OK 38 100 45 85 2.5-5.8 239/58=34, 1209/1.7=21, 2.1/1202=20, 3355=17...(17) Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + HE21 GLN 101 OK 92 92 100 100 1.6-4.6 2.1/1201=62, 3502/475=54, 3505/3.5=46, 2.1/3361=42...(24) QD2 LEU 96 + HE21 GLN 401 OK 39 92 48 89 1.4-5.9 240/58=28, 2.1/1201=24, ~1209=18, 3505/3.5=14...(21) Violated in 0 structures by 0.00 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 4.19 A increased from 3.53 A): 1 out of 14 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.1-3.9 3.5=100 HB2 PRO 58 - HE22 GLN 401 lone 3 90 43 8 2.1-5.5 1194/1.7=4, 3324/1209=2, 3333/1208=1 HG2 GLN 101 - HE22 GLN 401 far 2 100 3 - 4.5-9.9 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 4.6-7.0 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 5.2-8.4 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 6.9-9.6 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 7.4-13.3 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 7.8-13.1 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 8.3-12.1 HG2 GLU 114 - HE22 GLN 101 far 0 95 0 - 8.4-13.0 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 8.4-14.2 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 8.6-13.7 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 8.8-14.9 HB2 PRO 98 - HE22 GLN 401 far 0 78 0 - 9.9-13.1 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 13 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.5-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 59 95 63 100 3.0-5.1 4.5=82, 437/3.5=71, 3.0/477=48, ~475=38...(13) HB2 GLN 101 - HE22 GLN 401 far 5 95 5 - 4.2-8.8 HG3 GLN 101 - HE22 GLN 401 far 0 98 0 - 4.9-10.1 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 6.2-14.2 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.4-9.2 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 7.1-12.2 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 7.7-10.5 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.4-10.5 HB2 GLU 125 - HE22 GLN 401 far 0 92 0 - 8.9-16.6 HB2 GLU 113 - HE22 GLN 101 far 0 65 0 - 9.2-12.8 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.7-13.8 HB2 GLU 113 - HE22 GLN 401 far 0 65 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 5.15 A increased from 4.34 A): 2 out of 16 assignments used, quality = 0.94: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.3-5.1 4.5=100 HB2 LEU 93 + HE22 GLN 101 OK 38 100 40 94 3.9-6.0 ~455=37, 2.9/456=36, ~3291=30, ~1199=28...(12) HG LEU 118 - HE22 GLN 401 far 10 100 10 - 3.5-9.6 HG LEU 122 - HE22 GLN 401 far 2 100 3 - 5.1-11.0 HB2 LEU 93 - HE22 GLN 401 far 2 100 3 - 4.8-11.8 HB3 PRO 112 - HE22 GLN 101 far 2 68 3 - 5.3-8.2 HB3 GLN 101 - HE22 GLN 401 far 0 90 0 - 5.7-9.8 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 5.8-9.7 HB2 LEU 65 - HE22 GLN 101 far 0 96 0 - 7.4-12.1 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 7.8-12.4 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 8.1-12.1 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 8.3-11.1 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 8.5-12.0 HB3 GLU 125 - HE22 GLN 401 far 0 100 0 - 9.0-15.7 HB3 GLU 113 - HE22 GLN 401 far 0 90 0 - 9.2-13.7 HB3 GLU 113 - HE22 GLN 101 far 0 90 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.93 A increased from 4.64 A): 3 out of 9 assignments used, quality = 0.82: HB2 LEU 96 + HE22 GLN 101 OK 70 81 88 99 1.3-5.3 1198/1.7=45, 3.1/1209=42, 3337/3.5=39, 3339/477=39...(16) HG12 ILE 100 + HE22 GLN 101 OK 25 96 28 96 4.6-6.9 3476/4.5=34, 3493/6.7=32, 3468/1209=30, 4096/3.5=30...(12) HG12 ILE 100 + HE22 GLN 401 OK 20 96 43 50 2.3-6.2 3468/1209=13, ~1675=12, 2.1/1208=10, 1198/1.7=9...(7) HB2 LEU 96 - HE22 GLN 401 poor 19 81 33 73 2.7-7.8 8.4/3302=20, 3.1/1209=18, ~1201=13, ~1202=13...(12) QB ALA 63 - HE22 GLN 101 far 0 90 0 - 7.4-12.5 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 8.1-11.5 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 9.3-12.5 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 9.4-13.0 QG ARG 66 - HE22 GLN 101 far 0 68 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 1 out of 4 assignments used, quality = 0.34: QB ALA 115 + HE22 GLN 101 OK 34 100 53 65 2.5-5.1 1199/1.7=36, 3320/1209=30, 982/482=20, 1683/1205=2 QB ALA 115 - HE22 GLN 401 poor 15 100 38 40 3.5-6.8 982/482=18, 1199/1.7=15, 3320/1209=13 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 7.2-11.6 HG LEU 62 - HE22 GLN 401 far 0 99 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.50 A increased from 4.92 A): 5 out of 12 assignments used, quality = 0.98: HB3 LEU 96 + HE22 GLN 101 OK 86 90 95 100 2.3-5.3 3.1/1209=51, 1.8/1206=48, 3335/477=46, ~1201=43...(19) QD1 ILE 100 + HE22 GLN 101 OK 47 73 75 85 4.6-5.8 6.9/477=38, 3489/6.7=31, 3488/8.7=18, 1200/1.7=17...(8) HB3 LEU 96 + HE22 GLN 401 OK 35 90 45 85 1.8-7.8 8.4/3302=26, 3.1/1209=22, ~1202=17, ~1201=16...(15) QD1 ILE 100 + HE22 GLN 401 OK 34 73 50 92 1.5-4.6 2725/3.5=69, 3512/4.6=33, 3504/3.5=21, ~1675=15...(9) QG2 ILE 100 + HE22 GLN 401 OK 25 100 45 55 3.9-6.5 1675/1.7=23, 4093/3.5=12, 3.2/1206=12, ~1200=9...(7) QD2 LEU 118 - HE22 GLN 401 far 7 97 8 - 4.8-9.8 QD1 LEU 118 - HE22 GLN 401 far 6 63 10 - 4.4-9.2 QD2 LEU 118 - HE22 GLN 101 far 2 97 3 - 5.8-10.1 QD1 LEU 118 - HE22 GLN 101 far 2 63 3 - 5.6-8.3 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 6.1-9.0 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 6.9-7.9 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 1.2-2.9 3503/3.5=81, 4092/3.5=75, 1201/1.7=64, 3331/477=64...(29) QD1 LEU 96 + HE22 GLN 401 OK 42 99 50 86 1.8-5.1 1201/1.7=24, 8.4/3302=24, ~1202=18, 3320/1207=12...(19) Violated in 0 structures by 0.00 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.2 2.9=97, 1794/230=36, 1793/457=18, 5.6/1214=14...(10) HB3 LEU 118 - H ALA 402 far 0 97 0 - 7.2-12.0 HB3 LEU 118 - H ALA 102 far 0 97 0 - 7.7-10.2 QB ALA 55 - H ALA 402 far 0 76 0 - 9.9-14.1 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): 2 out of 10 assignments used, quality = 0.97: QQG VAL 104 + H ALA 102 OK 96 96 100 100 2.7-4.6 3501/3.6=80, 1586/2.9=73, 5.4/230=53, 5.7/1210=50...(14) QD1 LEU 122 + H ALA 102 OK 24 92 30 88 3.5-6.7 3994/230=48, 4005/3497=33, 4007/7.4=24, 3559/6.4=19...(9) QD1 ILE 100 - H ALA 102 far 15 100 15 - 3.3-6.3 QG2 ILE 100 - H ALA 102 far 11 90 13 - 4.7-6.2 QG2 ILE 100 - H ALA 402 far 7 90 8 - 4.2-7.0 QD2 LEU 122 - H ALA 102 far 7 90 8 - 4.8-9.0 QD1 ILE 100 - H ALA 402 far 0 100 0 - 5.1-7.5 QD2 LEU 122 - H ALA 402 far 0 90 0 - 6.0-11.1 QD1 LEU 122 - H ALA 402 far 0 92 0 - 7.1-10.3 QQG VAL 104 - H ALA 402 far 0 96 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.49 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + H ALA 102 OK 89 93 95 100 4.0-5.6 3331/3.6=83, 4065/1214=77, 1140/467=69, 4092/4104=66...(16) QD1 LEU 96 - H ALA 402 far 0 93 0 - 7.2-10.1 Violated in 1 structures by 0.00 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.63 A increased from 3.23 A): 2 out of 12 assignments used, quality = 0.92: HB2 GLN 101 + H ALA 102 OK 87 100 88 100 2.0-3.7 1.8/1214=78, 3533=69, 3535/457=42, 3.0/4104=39...(18) HG3 GLN 101 + H ALA 102 OK 35 100 35 99 2.4-4.5 3.0/1214=59, 4104=47, 3.0/3533=46, 4089/3.6=46...(14) QB GLU 99 - H ALA 102 far 0 97 0 - 5.1-6.2 HB2 GLU 125 - H ALA 402 far 0 100 0 - 5.7-16.0 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.5-7.7 HB2 GLU 125 - H ALA 102 far 0 100 0 - 7.6-16.0 QB GLU 99 - H ALA 402 far 0 97 0 - 8.1-11.1 HG3 GLN 101 - H ALA 402 far 0 100 0 - 8.9-12.7 HB3 PRO 58 - H ALA 102 far 0 87 0 - 9.0-10.6 QG PRO 126 - H ALA 402 far 0 97 0 - 9.0-18.0 HB3 PRO 58 - H ALA 402 far 0 87 0 - 9.1-10.8 HB3 PRO 97 - H ALA 402 far 0 78 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 11 assignments used, quality = 0.90: HB3 GLN 101 + H ALA 102 OK 90 97 95 98 1.7-3.5 3530=53, 1.8/3533=52, 3531/457=38, 3.0/4104=34...(14) HB3 ARG 103 - H ALA 102 far 2 73 3 - 3.7-6.5 HB VAL 104 - H ALA 102 far 0 71 0 - 4.5-7.3 HB2 LEU 93 - H ALA 102 far 0 97 0 - 4.8-8.7 HB3 GLU 125 - H ALA 402 far 0 100 0 - 5.6-14.7 HG LEU 122 - H ALA 102 far 0 99 0 - 6.5-9.5 HG LEU 122 - H ALA 402 far 0 99 0 - 6.5-11.4 HB3 GLU 125 - H ALA 102 far 0 100 0 - 7.3-15.3 HG LEU 118 - H ALA 402 far 0 99 0 - 7.6-12.4 HG LEU 118 - H ALA 102 far 0 99 0 - 8.7-11.1 HB VAL 104 - H ALA 402 far 0 71 0 - 9.4-13.6 Violated in 1 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 8 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 1.9-3.8 3605=97, 2.1/1216=93, 460/3.0=72, 5.3/1219=36...(14) HG2 GLN 101 - H GLN 105 far 0 89 0 - 5.1-7.7 HB2 PRO 58 - H GLN 405 far 0 100 0 - 8.0-10.8 HB2 PRO 98 - H GLN 105 far 0 99 0 - 8.1-9.4 QG GLN 105 - H GLN 405 far 0 98 0 - 9.2-13.4 HB2 PRO 58 - H GLN 105 far 0 100 0 - 9.4-10.9 HG2 GLU 114 - H GLN 105 far 0 100 0 - 9.7-12.1 HG2 GLN 101 - H GLN 405 far 0 89 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 10 assignments used, quality = 0.94: QB GLN 105 + H GLN 105 OK 94 100 100 94 2.0-2.6 3.2=72, 2.1/3605=36, 3600/3.5=29, 1587/513=22...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 4.0-7.7 HG2 PRO 109 - H GLN 105 far 0 99 0 - 4.7-7.6 HB2 LEU 118 - H GLN 405 far 0 76 0 - 5.9-9.9 QB GLU 114 - H GLN 105 far 0 90 0 - 7.5-10.3 QB GLU 114 - H GLN 405 far 0 90 0 - 8.1-11.6 HB3 PRO 58 - H GLN 405 far 0 76 0 - 8.7-11.0 HB3 PRO 58 - H GLN 105 far 0 76 0 - 9.3-10.9 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.5-11.6 QG PRO 126 - H GLN 405 far 0 57 0 - 9.6-19.9 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 8 assignments used, quality = 0.00: HG LEU 93 + H GLN 105 far 5 99 5 - 3.1-7.2 HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.8-5.9 HB2 PRO 109 + H GLN 105 far 0 96 0 - 6.0-8.2 QB ARG 123 + H GLN 405 far 0 60 0 - 6.4-11.0 HB3 PRO 98 + H GLN 105 far 0 93 0 - 8.1-9.5 HG LEU 93 + H GLN 405 far 0 99 0 - 8.8-16.1 QB ARG 123 + H GLN 105 far 0 60 0 - 9.0-12.1 HB2 PRO 109 + H GLN 405 far 0 96 0 - 9.8-13.5 Violated in 19 structures by 1.08 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.30 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 4.4-5.1 2.1/513=97, 1794/495=74, ~1587=60, 5.7/1219=59...(12) 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 10 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.6-2.3 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 - 3.9-5.4 QD1 ILE 100 - H GLN 105 far 0 100 0 - 4.3-8.7 QD2 LEU 122 - H GLN 105 far 0 98 0 - 5.2-8.0 QG2 ILE 100 - H GLN 405 far 0 76 0 - 6.6-10.4 QD1 ILE 100 - H GLN 405 far 0 100 0 - 6.7-9.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 6.7-7.9 QQG VAL 104 - H GLN 405 far 0 100 0 - 7.5-10.4 QD2 LEU 122 - H GLN 405 far 0 98 0 - 7.6-10.8 QD1 LEU 122 - H GLN 405 far 0 99 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.47: QD1 LEU 96 + H GLN 105 OK 47 99 48 100 3.9-5.2 3591/1219=86, 3359=61, 3318/3295=61, 3589/3577=55...(7) QD1 LEU 96 - H GLN 405 far 0 99 0 - 8.1-11.2 Violated in 20 structures by 1.35 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 8 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 12 97 13 - 2.0-7.3 HB2 PRO 58 - HE21 GLN 405 far 0 98 0 - 6.0-10.1 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 7.1-9.8 HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 7.1-12.6 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 7.8-11.5 HG2 GLN 101 - HE21 GLN 405 far 0 97 0 - 8.8-14.0 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 9.5-14.0 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 17 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 9 63 15 - 3.3-7.8 HG2 PRO 109 - HE21 GLN 105 far 2 81 3 - 3.6-9.2 QB GLU 114 - HE21 GLN 405 far 0 60 0 - 4.8-9.7 HB3 PRO 58 - HE21 GLN 405 far 0 97 0 - 6.5-10.3 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 6.5-11.9 HB2 GLU 125 - HE21 GLN 405 far 0 68 0 - 7.2-16.7 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 7.2-13.2 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 7.6-11.7 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 8.1-12.5 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 8.3-12.2 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 8.5-11.3 QG PRO 126 - HE21 GLN 405 far 0 89 0 - 8.7-19.3 HG3 PRO 97 - HE21 GLN 405 far 0 92 0 - 9.0-15.6 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 9.2-12.8 HB2 GLN 101 - HE21 GLN 405 far 0 63 0 - 9.4-13.6 HB2 GLU 125 - HE21 GLN 105 far 0 68 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.63: QB ALA 102 + HE21 GLN 105 OK 63 87 73 100 3.6-5.6 2.1/496=91, ~497=68, ~1588=66, 1218/6.5=39...(7) QB ALA 115 - HE21 GLN 405 far 9 76 13 - 4.5-7.6 QB ALA 115 - HE21 GLN 105 lone 6 76 40 18 2.2-7.7 1681/7.2=17 Violated in 2 structures by 0.01 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 5.48 A increased from 4.38 A): 1 out of 11 assignments used, quality = 0.86: QD1 LEU 93 + HE21 GLN 105 OK 86 89 98 100 2.0-5.3 3599/2.3=98, 1230/1.7=95, 3297=87, 2.1/1342=78...(8) QD1 LEU 118 - HE21 GLN 105 poor 19 93 20 - 4.0-7.8 QD1 LEU 118 - HE21 GLN 405 poor 19 93 20 - 4.3-8.4 QD2 LEU 118 - HE21 GLN 405 far 17 100 18 - 3.6-7.8 QG2 ILE 100 - HE21 GLN 405 poor 17 87 20 - 4.5-10.5 HB3 LEU 96 - HE21 GLN 105 far 2 100 3 - 3.6-8.2 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.3-9.8 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 6.9-10.6 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 7.5-12.3 QD1 LEU 93 - HE21 GLN 405 far 0 89 0 - 8.1-13.2 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 8.7-11.8 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 7 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-3.3 4.0=100 HB2 LEU 118 - H GLY 106 far 5 60 8 - 4.1-7.6 HG2 PRO 109 - H GLY 106 far 0 93 0 - 5.5-8.3 HB2 LEU 118 - H GLY 406 far 0 60 0 - 7.4-12.0 QB GLU 114 - H GLY 106 far 0 78 0 - 8.1-10.1 QG PRO 126 - H GLY 406 far 0 73 0 - 8.2-21.4 QB GLU 114 - H GLY 406 far 0 78 0 - 9.2-12.8 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 4 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.1-4.6 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.9-10.2 HB2 PRO 98 - H GLY 106 far 0 78 0 - 9.0-10.9 QG GLN 105 - H GLY 406 far 0 76 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 - HE22 GLN 105 far 15 97 15 - 3.1-7.8 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 5.1-9.5 HG2 GLU 114 - HE22 GLN 405 far 0 99 0 - 6.1-12.2 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 6.3-9.4 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 7.6-10.7 HG2 GLN 101 - HE22 GLN 405 far 0 97 0 - 9.2-15.3 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 0 out of 11 assignments used, quality = 0.00: HB2 GLN 101 - HE22 GLN 105 far 12 99 13 - 3.7-8.5 HG3 GLN 101 - HE22 GLN 105 poor 11 97 28 40 2.7-7.6 6.9/497=21, 4100=18, 4093/7.2=6 HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 5.9-9.6 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 7.2-10.9 HB2 GLU 125 - HE22 GLN 405 far 0 100 0 - 8.8-17.8 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.9-12.1 HG3 GLN 101 - HE22 GLN 405 far 0 97 0 - 9.1-15.7 HB2 GLU 125 - HE22 GLN 105 far 0 100 0 - 9.4-20.8 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.5-13.0 HB2 GLN 101 - HE22 GLN 405 far 0 99 0 - 9.6-14.2 QB GLU 99 - HE22 GLN 405 far 0 87 0 - 9.8-14.4 Violated in 13 structures by 0.40 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 11 assignments used, quality = 0.89: QD1 LEU 93 + HE22 GLN 105 OK 89 89 100 100 1.7-4.7 3599/2.3=93, 2.1/1231=61, 1224/1.7=60, ~1342=45...(9) QD2 LEU 118 - HE22 GLN 405 far 17 100 18 - 4.0-8.1 QD1 LEU 118 - HE22 GLN 105 far 14 93 15 - 3.7-7.7 QD1 LEU 118 - HE22 GLN 405 far 7 93 8 - 4.0-8.6 HB3 LEU 96 - HE22 GLN 105 far 2 100 3 - 4.9-8.7 QG2 ILE 100 - HE22 GLN 405 far 0 87 0 - 5.5-10.1 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 6.1-9.4 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 7.3-10.7 HB3 LEU 96 - HE22 GLN 405 far 0 100 0 - 7.5-12.4 QD1 LEU 93 - HE22 GLN 405 far 0 89 0 - 7.6-13.9 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.6-12.3 Violated in 1 structures by 0.01 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.34 A increased from 5.03 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 2.4-5.4 2.1/1230=90, ~3599=79, ~3273=74, 1342/1.7=71...(11) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 6.4-11.8 QD2 LEU 93 - HE22 GLN 405 far 0 100 0 - 7.1-11.7 QD1 LEU 45 - HE22 GLN 105 far 0 87 0 - 7.9-13.4 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 9.5-14.5 Violated in 3 structures by 0.01 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.99 A increased from 3.55 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 3.1-4.0 2.1/1233=88, 4.4=77, 4.5/491=46, ~503=29...(16) QG GLN 107 - H GLN 407 far 0 99 0 - 9.1-15.0 Violated in 2 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 99 2.0-2.3 3.3=94, 2.1/1232=45, 4.0/491=33, 6.3/490=13...(10) QG GLU 125 - H GLN 107 far 0 85 0 - 5.3-14.1 QG GLU 125 - H GLN 407 far 0 85 0 - 7.2-20.2 HB2 PRO 126 - H GLN 107 far 0 97 0 - 9.0-19.6 QB GLN 107 - H GLN 407 far 0 73 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 0 out of 7 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 4.4-5.9 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.2-6.3 HG LEU 93 + H GLN 107 far 0 81 0 - 5.3-9.5 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.3-7.0 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.5-10.4 HG LEU 93 + H GLN 407 far 0 81 0 - 8.8-15.5 QB ARG 123 + H GLN 407 far 0 100 0 - 9.5-14.5 Violated in 20 structures by 1.41 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.21 A increased from 3.96 A): 1 out of 8 assignments used, quality = 0.66: QQG VAL 104 + H GLN 107 OK 66 68 100 97 3.5-4.4 2.3/528=70, 3.5/509=43, 5.6/490=34, 3600/6.2=29...(12) QD2 LEU 118 - H GLN 107 far 11 89 13 - 3.8-5.8 QD1 LEU 122 - H GLN 107 lone 4 60 43 17 3.1-5.3 452/528=10, 3609/2.6=4, 1240/6.6=3 QD2 LEU 118 - H GLN 407 far 0 89 0 - 6.7-12.5 QD1 ILE 100 - H GLN 107 far 0 87 0 - 7.6-10.5 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.7-10.3 QQG VAL 104 - H GLN 407 far 0 68 0 - 9.2-12.9 QG2 ILE 100 - H GLN 407 far 0 100 0 - 9.8-14.0 Violated in 1 structures by 0.01 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.5-3.5 2.3=100 HG3 GLN 59 - HE21 GLN 107 far 0 89 0 - 8.9-12.8 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 4 assignments used, quality = 0.00: QG GLU 125 + HE21 GLN 107 far 0 68 0 - 4.8-12.1 HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 8.5-17.5 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 8.8-10.8 QG GLU 125 + HE21 GLN 407 far 0 68 0 - 9.4-22.0 Violated in 20 structures by 3.86 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 2 out of 11 assignments used, quality = 0.39: HB2 ARG 103 + HE21 GLN 107 OK 22 83 38 72 3.4-5.5 1243/1.7=37, 6.2/489=26, 3.0/507=22, 5.2/1240=19 HB VAL 104 + HE21 GLN 107 OK 21 97 23 97 3.6-5.9 3.0/489=59, ~488=39, 1.9/1240=39, ~3571=32...(10) HB2 PRO 109 - HE21 GLN 107 far 2 92 3 - 3.7-7.8 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 7.2-9.8 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.3-11.9 HG LEU 93 - HE21 GLN 407 far 0 81 0 - 7.8-14.7 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.6-11.3 HB3 GLN 101 - HE21 GLN 407 far 0 71 0 - 8.6-12.1 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 8.9-16.5 QB ARG 123 - HE21 GLN 407 far 0 100 0 - 9.8-14.8 HB3 PRO 98 - HE21 GLN 407 far 0 95 0 - 9.8-13.7 Violated in 7 structures by 0.05 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 118 + HE21 GLN 107 OK 78 97 80 100 2.2-4.9 3586/489=53, ~3936=52, ~3914=50, ~3934=50...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.8-8.6 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 7.5-12.1 Violated in 12 structures by 0.29 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.24 A increased from 3.77 A): 2 out of 9 assignments used, quality = 0.80: QQG VAL 104 + HE21 GLN 107 OK 66 68 98 99 2.9-4.5 2.3/489=67, ~488=47, 1.9/1238=37, ~3571=37...(16) QD2 LEU 118 + HE21 GLN 107 OK 42 89 48 100 3.0-5.1 3934/2.3=67, 3914/1.7=60, 3933/3.8=54, ~3936=51...(15) QD1 LEU 122 - HE21 GLN 107 poor 18 60 88 35 1.7-2.9 3543/1238=13, 452/489=11, 3559/507=10, 3609/506=2...(6) QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.2-8.7 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 6.9-9.2 QQG VAL 104 - HE21 GLN 407 far 0 68 0 - 7.6-11.5 QD2 LEU 118 - HE21 GLN 407 far 0 89 0 - 9.2-14.1 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.8-12.2 HB3 LEU 96 - HE21 GLN 407 far 0 78 0 - 9.9-14.8 Violated in 1 structures by 0.00 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 125 + HE22 GLN 107 far 2 68 3 - 3.3-13.0 HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 8.2-18.5 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 9.2-11.4 QG GLU 125 + HE22 GLN 407 far 0 68 0 - 9.3-21.7 Violated in 19 structures by 3.38 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.2-3.5 2.3=100 HG3 GLN 59 - HE22 GLN 107 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 2 out of 10 assignments used, quality = 0.42: HB2 ARG 103 + HE22 GLN 107 OK 26 83 40 79 2.9-5.7 1238/1.7=44, 6.2/488=32, ~507=20, 7.6/512=19 HB VAL 104 + HE22 GLN 107 OK 22 97 23 99 4.1-6.5 3.0/488=66, ~489=47, 1238/1.7=42, 4.4/512=38...(10) HB2 PRO 109 - HE22 GLN 107 far 2 92 3 - 2.3-8.2 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 6.9-11.8 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 7.4-10.7 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 9.0-17.4 HB3 GLN 101 - HE22 GLN 407 far 0 71 0 - 9.1-12.8 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.2-11.3 HG LEU 93 - HE22 GLN 407 far 0 81 0 - 9.4-16.4 HB3 PRO 98 - HE22 GLN 407 far 0 95 0 - 9.9-14.8 Violated in 2 structures by 0.01 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 4.09 A increased from 3.85 A): 2 out of 7 assignments used, quality = 0.78: QD1 LEU 118 + HE22 GLN 107 OK 62 63 100 99 1.7-4.4 2.1/3914=59, 3936/2.3=48, ~3934=45, 3935/3.8=37...(14) QD2 LEU 118 + HE22 GLN 107 OK 41 97 43 100 2.8-5.7 3934/2.3=69, 3914=67, 3933/3.8=56, ~3936=47...(13) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.6-9.4 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 7.4-9.7 QD2 LEU 118 - HE22 GLN 407 far 0 97 0 - 8.4-14.8 QD1 LEU 118 - HE22 GLN 407 far 0 63 0 - 9.7-14.9 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 10.0-12.4 Violated in 2 structures by 0.01 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 4 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 3.6-4.8 4.5=100 QG GLN 105 - H ARG 108 poor 18 71 25 - 4.6-6.1 QG GLN 107 - H ARG 408 far 0 95 0 - 9.1-14.7 QG GLN 105 - H ARG 408 far 0 71 0 - 9.3-13.6 Violated in 7 structures by 0.01 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 125 + H ARG 108 far 0 68 0 - 7.2-16.2 QG GLU 125 + H ARG 408 far 0 68 0 - 7.9-23.3 Violated in 20 structures by 6.54 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 1 out of 6 assignments used, quality = 0.34: HG2 PRO 109 + H ARG 108 OK 34 83 43 97 4.1-5.5 2.3/501=91, 6.7=38, 473/5.9=15, 1254/7.8=14...(7) HB2 LEU 118 - H ARG 108 far 17 100 18 - 4.7-8.9 QB GLU 114 - H ARG 108 far 2 96 3 - 5.1-7.3 QB GLU 114 - H ARG 408 far 0 96 0 - 6.6-11.8 HB2 LEU 118 - H ARG 408 far 0 100 0 - 6.9-12.2 QG GLU 90 - H ARG 108 far 0 93 0 - 9.4-15.2 Violated in 16 structures by 0.24 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 0 93 0 - 5.1-8.4 HG LEU 118 + H ARG 408 far 0 93 0 - 7.5-13.9 HG LEU 122 + H ARG 108 far 0 93 0 - 7.7-10.8 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.8-9.3 HB2 LEU 93 + H ARG 108 far 0 97 0 - 7.9-11.0 HB3 GLU 113 + H ARG 408 far 0 100 0 - 8.2-12.5 HB2 LEU 93 + H ARG 408 far 0 97 0 - 8.6-15.5 HB3 GLU 125 + H ARG 108 far 0 92 0 - 9.3-15.7 HB3 GLU 125 + H ARG 408 far 0 92 0 - 9.8-23.7 Violated in 20 structures by 2.30 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.2-4.1 3.9=100 HG3 PRO 109 - H ARG 108 far 2 63 3 - 4.3-5.2 HB3 ARG 124 - H ARG 408 far 0 78 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 8.1-11.3 Violated in 20 structures by 5.30 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 5.14 A increased from 4.84 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 118 + H ARG 108 OK 80 81 100 99 2.2-5.2 3935/4.0=66, 3940/501=61, 3936/4.5=56, 3670/4.8=40...(13) QD2 LEU 118 + H ARG 108 OK 60 100 60 100 3.7-6.4 3933/4.0=79, 3934/4.5=67, 3939/501=58, 3914/7.3=31...(12) QD1 LEU 93 - H ARG 108 far 7 73 10 - 4.9-6.7 QD2 LEU 118 - H ARG 408 far 2 100 3 - 5.3-12.1 QD1 LEU 93 - H ARG 408 far 0 73 0 - 6.6-12.2 QD1 LEU 118 - H ARG 408 far 0 81 0 - 7.9-12.9 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.50 A increased from 5.04 A): 1 out of 7 assignments used, quality = 0.92: HG2 GLU 114 + H GLY 110 OK 92 95 98 100 3.3-5.8 3868/537=76, 3867/3.6=72, 3869/539=56, 4.9/540=55...(9) QG GLN 105 - H GLY 110 far 9 76 13 - 4.7-7.8 HG2 GLU 114 - H GLY 410 far 7 95 8 - 5.5-11.5 QG GLN 105 - H GLY 410 far 0 76 0 - 9.3-13.0 HG2 GLN 101 - H GLY 110 far 0 100 0 - 9.3-13.9 HB2 PRO 58 - H GLY 110 far 0 90 0 - 9.5-13.3 HB2 PRO 58 - H GLY 410 far 0 90 0 - 9.7-15.1 Violated in 6 structures by 0.03 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 114 + H GLY 410 far 6 60 10 - 4.0-11.0 HG3 GLU 114 + H GLY 110 far 3 60 5 - 3.7-7.1 HG3 GLU 113 + H GLY 410 far 0 89 0 - 5.0-8.9 HB2 LEU 89 + H GLY 110 far 0 71 0 - 6.5-8.7 HG3 GLU 113 + H GLY 110 far 0 89 0 - 8.7-11.5 HG2 PRO 58 + H GLY 410 far 0 83 0 - 8.9-14.2 HB VAL 119 + H GLY 410 far 0 60 0 - 9.0-15.8 HG2 PRO 58 + H GLY 110 far 0 83 0 - 9.0-13.3 HB VAL 119 + H GLY 110 far 0 60 0 - 9.1-12.3 HG3 GLU 85 + H GLY 110 far 0 87 0 - 9.2-15.3 Violated in 12 structures by 0.31 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 14 assignments used, quality = 0.91: HG2 PRO 109 + H GLY 110 OK 83 99 100 84 1.7-3.8 1.8/1256=47, 5.0=41, 473/3.6=19, 1260/537=17...(9) QB GLU 114 + H GLY 110 OK 46 100 48 97 2.8-4.6 3857/537=56, 3856/3.6=43, 3.4/539=34, 1282/540=31...(12) QB GLU 114 - H GLY 410 far 0 100 0 - 4.3-9.6 QB GLN 105 - H GLY 110 far 0 89 0 - 6.1-8.5 QG GLU 90 - H GLY 110 far 0 63 0 - 7.0-12.2 HB2 LEU 118 - H GLY 410 far 0 98 0 - 7.3-11.4 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.7-9.2 HB2 PRO 112 - H GLY 110 far 0 93 0 - 7.9-9.2 QG GLU 90 - H GLY 410 far 0 63 0 - 8.0-11.4 QB GLU 85 - H GLY 110 far 0 97 0 - 8.4-13.8 HB2 PRO 112 - H GLY 410 far 0 93 0 - 8.6-12.8 HG2 PRO 109 - H GLY 410 far 0 99 0 - 9.5-15.5 QB GLN 59 - H GLY 410 far 0 100 0 - 9.5-13.2 QB GLN 59 - H GLY 110 far 0 100 0 - 9.6-12.2 Violated in 2 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.6-3.2 4.0=100 HB3 GLU 113 - H GLY 410 lone 0 100 28 1 2.8-7.3 HB2 LEU 93 - H GLY 110 far 0 89 0 - 5.2-9.1 HG LEU 118 - H GLY 110 far 0 81 0 - 5.6-7.8 HB2 LEU 93 - H GLY 410 far 0 89 0 - 6.1-12.6 HG LEU 118 - H GLY 410 far 0 81 0 - 6.3-13.0 HB3 PRO 109 - H GLY 410 far 0 65 0 - 7.4-13.3 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.7-8.9 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.4-9.9 HB3 PRO 112 - H GLY 410 far 0 100 0 - 9.7-14.3 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 6 assignments used, quality = 0.80: HG3 PRO 109 + H GLY 110 OK 80 81 100 99 1.7-3.4 5.0=86, 1262/537=63, 1.8/1254=63, 3266/1258=20...(11) HB2 ARG 108 - H GLY 110 far 10 99 10 - 4.5-6.5 HB2 LEU 86 - H GLY 110 far 0 100 0 - 8.2-13.3 HG3 PRO 109 - H GLY 410 far 0 81 0 - 9.4-15.3 HB2 LEU 62 - H GLY 110 far 0 89 0 - 9.8-12.7 HG3 ARG 103 - H GLY 110 far 0 68 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.50 A increased from 5.33 A): 3 out of 8 assignments used, quality = 0.93: QD2 LEU 118 + H GLY 110 OK 67 100 68 100 4.3-6.3 3689/4.0=57, 3685/4.0=51, 3879/1252=50, 3917/540=50...(13) QD1 LEU 93 + H GLY 110 OK 59 73 90 89 1.9-6.1 3270/5.0=53, 2.1/1258=45, 3275/5.6=38, 3299/540=16...(6) QD1 LEU 118 + H GLY 110 OK 51 81 65 98 4.1-6.2 3924/3.6=59, 3940/5.6=48, 3670/5.6=38, 3689/4.0=32...(12) QD2 LEU 118 - H GLY 410 far 7 100 8 - 4.7-10.8 QD1 LEU 93 - H GLY 410 far 4 73 5 - 3.8-11.3 QD1 LEU 118 - H GLY 410 far 0 81 0 - 6.6-12.5 QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.9-11.0 QD2 LEU 86 - H GLY 110 far 0 81 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 4 assignments used, quality = 0.60: QD2 LEU 93 + H GLY 110 OK 37 97 48 81 1.9-6.5 3266/5.0=45, 3276/5.6=43, 2.1/1257=20, 3293/540=16 QD1 LEU 89 + H GLY 110 OK 37 99 38 99 3.3-6.4 3194/537=71, 3713/2.9=69, 3715/2.9=67, 3737/559=47...(6) QD2 LEU 93 - H GLY 410 far 0 97 0 - 6.4-12.5 QD1 LEU 89 - H GLY 410 far 0 99 0 - 7.4-13.2 Violated in 1 structures by 0.02 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 8 assignments used, quality = 0.95: HG2 GLU 114 + H SER 111 OK 95 100 95 100 2.0-4.5 2.5/3857=79, 3868=76, 1.8/3863=54, 3869/563=43...(10) HG2 GLU 114 - H SER 411 far 0 100 0 - 6.3-12.4 QG GLN 105 - H SER 111 far 0 98 0 - 6.6-9.5 HB2 PRO 58 - H SER 111 far 0 100 0 - 8.5-12.7 QG GLN 105 - H SER 411 far 0 98 0 - 8.6-12.2 HG2 GLN 101 - H SER 111 far 0 89 0 - 9.0-13.7 HG2 GLU 85 - H SER 111 far 0 100 0 - 9.2-14.4 HB2 PRO 58 - H SER 411 far 0 100 0 - 9.3-15.5 Violated in 2 structures by 0.02 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.68 A increased from 3.10 A): 2 out of 15 assignments used, quality = 0.96: QB GLU 114 + H SER 111 OK 92 100 93 100 2.0-3.3 3857=100, 2.5/1259=52, 3.4/563=37, 2.5/3863=36...(15) HG2 PRO 109 + H SER 111 OK 43 99 45 97 2.6-4.4 2.3/1261=61, 1.8/1262=45, 2.3/3702=39, 3.8/553=37...(11) QB GLU 114 - H SER 411 far 0 100 0 - 6.1-10.7 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.3-7.1 QG GLU 90 - H SER 411 far 0 63 0 - 6.5-10.0 QG GLU 90 - H SER 111 far 0 63 0 - 6.7-11.8 QB GLU 85 - H SER 111 far 0 97 0 - 6.9-12.0 HB2 LEU 118 - H SER 111 far 0 98 0 - 7.4-9.3 QB GLN 105 - H SER 111 far 0 89 0 - 8.0-10.4 HG2 PRO 109 - H SER 411 far 0 99 0 - 8.1-14.8 HB2 PRO 112 - H SER 411 far 0 93 0 - 8.2-12.1 QB GLN 59 - H SER 411 far 0 100 0 - 8.4-12.7 QB GLU 85 - H SER 411 far 0 97 0 - 8.4-14.6 QB GLN 59 - H SER 111 far 0 100 0 - 8.7-11.3 HB2 LEU 118 - H SER 411 far 0 98 0 - 9.2-13.1 Violated in 2 structures by 0.02 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 7 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.4 2.3/553=56, 4.0/537=53, 3700=47, 2.3/1262=47...(14) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.3-6.6 HB3 PRO 109 - H SER 411 far 0 100 0 - 8.7-14.1 HG LEU 96 - H SER 111 far 0 96 0 - 9.1-14.6 QB ALA 61 - H SER 111 far 0 99 0 - 9.3-11.5 HB3 PRO 112 - H SER 411 far 0 78 0 - 9.6-13.7 QB ARG 66 - H SER 111 far 0 71 0 - 9.9-12.7 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 6 assignments used, quality = 0.75: HG3 PRO 109 + H SER 111 OK 75 81 93 100 2.8-4.6 2.3/1261=90, 2.3/3702=70, 3.8/553=62, 1256/537=62...(13) HB2 ARG 108 - H SER 111 far 0 99 0 - 7.0-8.7 HG3 PRO 109 - H SER 411 far 0 81 0 - 7.1-13.7 HB2 LEU 86 - H SER 111 far 0 100 0 - 7.2-12.6 HB2 LEU 62 - H SER 111 far 0 89 0 - 8.1-10.7 HB2 LEU 86 - H SER 411 far 0 100 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 5.02 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 115 + H SER 111 OK 84 90 93 100 1.6-4.6 3686/1261=70, 1284/542=70, 5.0/3857=61, 1682/1262=47...(19) HG LEU 62 - H SER 111 far 0 63 0 - 6.6-9.8 QB ALA 115 - H SER 411 far 0 90 0 - 7.0-10.1 HG LEU 62 - H SER 411 far 0 63 0 - 9.0-12.9 Violated in 4 structures by 0.08 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 89 + H SER 111 poor 18 81 23 - 3.1-4.8 QD2 LEU 93 + H SER 111 far 12 100 13 - 2.1-6.7 QD2 LEU 93 + H SER 411 far 0 100 0 - 4.9-11.0 QD1 LEU 89 + H SER 411 far 0 81 0 - 5.1-11.0 Violated in 13 structures by 0.23 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 5.50 A increased from 4.62 A): 3 out of 11 assignments used, quality = 0.96: QD2 LEU 118 + H SER 111 OK 90 100 90 100 4.3-6.1 3879/1259=65, 3917/566=63, 3685/1261=49, 3876/3863=47...(14) QD1 LEU 118 + H SER 111 OK 45 93 50 97 4.7-6.7 3924/553=54, 3922/566=33, 3940/8.4=26, 3689/3702=25...(12) QD1 LEU 93 + H SER 111 OK 29 89 40 82 3.4-7.2 3270/1262=59, 3275/8.4=23, 3299/566=22, 1257/537=22 QD1 LEU 93 - H SER 411 far 4 89 5 - 2.7-10.2 QD2 LEU 118 - H SER 411 far 0 100 0 - 6.1-11.9 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.2-9.2 QD1 LEU 118 - H SER 411 far 0 93 0 - 7.5-13.8 QD2 LEU 86 - H SER 111 far 0 63 0 - 8.9-12.5 QD2 LEU 86 - H SER 411 far 0 63 0 - 9.3-13.1 QG1 VAL 88 - H SER 411 far 0 97 0 - 9.8-12.1 HB3 LEU 96 - H SER 111 far 0 100 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 1.8-3.9 1.8/1267=73, 3.0/1268=69, 3818=68, 3.0/3827=58...(21) QB GLU 90 - H GLU 413 far 2 98 3 - 3.9-7.0 HG2 GLU 113 - H GLU 413 far 0 92 0 - 4.5-7.7 HG2 GLN 59 - H GLU 113 far 0 78 0 - 5.5-9.9 HG2 GLN 59 - H GLU 413 far 0 78 0 - 5.8-12.5 QB GLU 90 - H GLU 113 far 0 98 0 - 7.9-11.3 Violated in 1 structures by 0.00 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.86 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.92: HG3 GLU 113 + H GLU 113 OK 92 100 93 100 1.7-4.2 3820=80, 1.8/1266=76, 3.0/1268=70, 1431/2.9=60...(19) HG3 GLU 113 - H GLU 413 far 10 100 10 - 3.7-8.1 Violated in 3 structures by 0.03 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.65: HB2 GLU 113 + H GLU 113 OK 65 65 100 99 2.2-2.8 1.8/3827=53, 4.0=49, 3.0/1266=40, 3.0/1267=39...(20) HB2 GLU 113 - H GLU 413 far 0 65 0 - 5.4-9.7 QG PRO 126 - H GLU 113 far 0 73 0 - 8.3-24.7 Violated in 1 structures by 0.01 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 2 out of 12 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.3-3.6 3827=91, 1.8/1268=87, 3.0/1266=55, 3.0/1267=54...(22) HB3 PRO 112 + H GLU 113 OK 85 100 85 100 2.6-4.4 3.7=100 HB2 LEU 93 - H GLU 413 far 13 73 18 - 2.8-7.9 HB3 PRO 112 - H GLU 413 far 0 100 0 - 4.8-8.9 HB3 GLU 113 - H GLU 413 far 0 96 0 - 5.0-8.8 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.1-6.7 HB3 PRO 109 - H GLU 413 far 0 83 0 - 5.6-11.0 HB2 LEU 93 - H GLU 113 far 0 73 0 - 6.1-12.0 QB ALA 61 - H GLU 113 far 0 95 0 - 6.7-9.0 HG LEU 118 - H GLU 113 far 0 63 0 - 7.4-8.5 QB ALA 61 - H GLU 413 far 0 95 0 - 7.6-9.5 HG LEU 118 - H GLU 413 far 0 63 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.50 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.97: QB ALA 115 + H GLU 113 OK 94 97 98 100 4.4-5.7 2.9/543=78, 982/544=66, 5.7/535=63, 3742/3.5=60...(18) HG LEU 62 + H GLU 113 OK 51 100 53 97 3.7-6.2 2.1/1275=54, 2.1/1274=51, ~3837=38, 3840/1266=27...(13) QB ALA 115 - H GLU 413 lone 7 97 38 20 4.0-6.4 3840/3818=7, 1692=4, 3742/3809=3, 1683/3827=2...(6) HB3 LEU 93 - H GLU 413 lone 4 71 35 17 3.1-9.1 ~3845=9, ~3854=7, ~490=2 HG LEU 62 - H GLU 413 far 2 100 3 - 5.8-9.5 HB3 LEU 93 - H GLU 113 far 2 71 3 - 5.4-12.4 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.50 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 116 + H GLU 113 OK 89 97 93 100 4.0-6.0 1663=97, 1623/2.9=95, 2.9/544=71, 1285/543=58...(15) HG3 GLN 91 - H GLU 413 far 2 81 3 - 5.7-9.8 QB ALA 116 - H GLU 413 far 0 97 0 - 6.0-8.8 HG3 GLN 91 - H GLU 113 far 0 81 0 - 7.1-13.0 QG2 THR 56 - H GLU 113 far 0 71 0 - 9.7-12.8 Violated in 4 structures by 0.04 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 6.5-7.5 QQG VAL 104 + H GLU 413 far 0 100 0 - 6.9-9.5 QD2 LEU 86 + H GLU 413 far 0 95 0 - 7.7-10.5 QD2 LEU 86 + H GLU 113 far 0 95 0 - 9.0-12.2 QD1 ILE 100 + H GLU 113 far 0 100 0 - 9.4-12.4 QD1 ILE 100 + H GLU 413 far 0 100 0 - 10.0-14.1 Violated in 20 structures by 1.79 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 113 far 2 93 3 - 5.3-9.3 QD1 LEU 65 + H GLU 413 far 0 93 0 - 6.0-9.5 QD1 LEU 87 + H GLU 113 far 0 63 0 - 7.0-12.4 QD1 LEU 87 + H GLU 413 far 0 63 0 - 8.1-11.5 QD1 LEU 84 + H GLU 113 far 0 63 0 - 9.7-14.7 Violated in 20 structures by 1.94 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.50 A increased from 4.66 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + H GLU 113 OK 87 100 88 100 2.6-5.6 1619/1663=69, 1288/543=58, 978/544=55, 2.1/1275=54...(20) QD1 LEU 62 + H GLU 413 OK 46 100 48 98 3.9-6.9 ~3836=64, 3835/3820=30, 3745/3.6=27, 2307=26...(13) Violated in 6 structures by 0.10 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 5.50 A increased from 4.84 A): 2 out of 2 assignments used, quality = 0.83: QD2 LEU 62 + H GLU 113 OK 74 98 75 100 4.0-6.2 3746/3.5=78, 3747/5.0=62, 3751/3.7=59, 3752/3.7=58...(17) QD2 LEU 62 + H GLU 413 OK 34 98 35 99 4.2-6.7 3836/3.0=89, 3834/3820=40, 2.1/1274=27, 3752/4.0=22...(13) Violated in 7 structures by 0.07 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.84 A increased from 3.42 A): 1 out of 7 assignments used, quality = 0.74: HG2 GLU 114 + H GLU 114 OK 74 78 95 100 2.9-4.2 2.5/1277=83, 1.8/3864=75, 3869=74, 1281/534=41...(11) QG GLN 105 - H GLU 414 far 0 96 0 - 6.3-10.1 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.4-9.9 HB2 PRO 58 - H GLU 414 far 0 85 0 - 7.8-12.2 QG GLN 107 - H GLU 114 far 0 68 0 - 8.0-9.9 HG2 GLU 114 - H GLU 414 far 0 78 0 - 8.5-13.5 QG GLN 105 - H GLU 114 far 0 96 0 - 8.7-11.5 Violated in 2 structures by 0.04 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 16 assignments used, quality = 0.87: QB GLU 114 + H GLU 114 OK 87 90 100 97 2.1-3.0 3.4=64, 1282/534=42, 2.5/3864=37, 2.5/1276=36...(12) HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.3-5.5 HG2 PRO 109 - H GLU 114 far 0 99 0 - 4.6-6.8 HG2 PRO 109 - H GLU 414 far 0 99 0 - 4.7-10.5 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.0-8.8 QB GLN 59 - H GLU 114 far 0 96 0 - 5.9-7.6 HB2 PRO 112 - H GLU 414 far 0 100 0 - 6.7-9.9 QB GLU 114 - H GLU 414 far 0 90 0 - 6.8-11.1 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.1-10.3 QB GLN 59 - H GLU 414 far 0 96 0 - 7.5-9.6 QB GLU 85 - H GLU 414 far 0 71 0 - 7.6-13.8 QB GLN 105 - H GLU 414 far 0 100 0 - 7.8-11.6 QB GLU 85 - H GLU 114 far 0 71 0 - 8.2-11.7 HB3 PRO 58 - H GLU 414 far 0 76 0 - 8.6-12.0 QG PRO 126 - H GLU 114 far 0 57 0 - 8.6-22.6 QB GLN 105 - H GLU 114 far 0 100 0 - 9.5-12.0 Violated in 3 structures by 0.01 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.90 A increased from 4.61 A): 1 out of 11 assignments used, quality = 0.86: QD2 LEU 118 + H GLU 114 OK 86 89 98 100 3.7-5.1 3882/3.0=79, 3917/534=67, 3879/3869=56, 3876/3864=50...(11) QQG VAL 104 - H GLU 114 far 2 68 3 - 5.0-6.4 QG1 VAL 88 - H GLU 114 far 0 98 0 - 5.8-7.5 QQG VAL 104 - H GLU 414 far 0 68 0 - 6.0-8.9 QG1 VAL 88 - H GLU 414 far 0 98 0 - 7.6-9.8 HB3 LEU 96 - H GLU 414 far 0 78 0 - 8.2-12.1 QD2 LEU 118 - H GLU 414 far 0 89 0 - 8.3-12.1 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.4-10.7 QD1 ILE 100 - H GLU 114 far 0 87 0 - 8.6-11.5 HB3 LEU 96 - H GLU 114 far 0 78 0 - 9.6-12.0 QD2 LEU 86 - H GLU 414 far 0 99 0 - 9.7-12.4 Violated in 2 structures by 0.04 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.19 A increased from 4.61 A): 1 out of 5 assignments used, quality = 0.70: QD2 LEU 89 + H GLU 114 OK 70 76 95 97 3.4-5.2 3744/3803=61, 1680/5.7=47, 3199/563=44, 3793/3807=42...(6) QD2 LEU 89 - H GLU 414 lone 1 76 30 3 4.3-9.5 1680/1689=1 QD1 LEU 65 - H GLU 114 far 0 99 0 - 7.3-10.5 QD1 LEU 65 - H GLU 414 far 0 99 0 - 8.2-11.1 QD1 LEU 87 - H GLU 114 far 0 81 0 - 8.7-14.1 Violated in 1 structures by 0.00 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 0 out of 12 assignments used, quality = 0.00: HB3 GLU 113 - H GLU 114 far 17 100 18 - 2.6-4.3 HB2 LEU 93 - H GLU 414 poor 5 89 28 22 2.5-7.4 ~3287=16, 3854/3.6=4, 1683/1689=2 HB3 PRO 109 - H GLU 114 far 2 65 3 - 3.6-4.7 HB3 GLU 113 - H GLU 414 far 0 100 0 - 4.2-8.3 HB3 PRO 112 - H GLU 114 far 0 100 0 - 4.7-5.6 HG LEU 118 - H GLU 114 far 0 81 0 - 5.2-6.1 HB3 PRO 109 - H GLU 414 far 0 65 0 - 5.2-11.1 HB2 LEU 93 - H GLU 114 far 0 89 0 - 6.0-10.8 HB3 PRO 112 - H GLU 414 far 0 100 0 - 6.9-10.5 QB ALA 61 - H GLU 114 far 0 83 0 - 7.7-9.6 QB ALA 61 - H GLU 414 far 0 83 0 - 9.0-10.8 HG LEU 118 - H GLU 414 far 0 81 0 - 9.1-13.0 Violated in 12 structures by 0.09 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.87 A increased from 4.10 A): 1 out of 6 assignments used, quality = 0.90: HG2 GLU 114 + H ALA 115 OK 90 92 98 100 3.2-4.6 2.5/1282=97, 4.9=96, 1276/534=82, 1.8/3865=81...(17) QG GLN 105 - H ALA 415 far 0 100 0 - 5.7-8.8 QG GLN 105 - H ALA 115 far 0 100 0 - 6.2-9.8 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.3-9.4 HB2 PRO 58 - H ALA 415 far 0 96 0 - 7.6-11.2 HG2 GLU 114 - H ALA 415 far 0 92 0 - 7.7-12.6 Violated in 2 structures by 0.02 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 1 out of 14 assignments used, quality = 0.90: QB GLU 114 + H ALA 115 OK 90 98 93 99 1.9-2.7 3859=65, 1277/534=53, 2.5/3870=28, 2.5/3865=27...(17) HG2 PRO 109 - H ALA 115 poor 20 100 20 - 2.4-5.1 HB2 LEU 118 - H ALA 115 far 0 90 0 - 4.0-7.1 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.7-5.9 HG2 PRO 109 - H ALA 415 far 0 100 0 - 5.2-10.8 QB GLN 59 - H ALA 115 far 0 100 0 - 6.2-8.5 QB GLU 114 - H ALA 415 far 0 98 0 - 6.4-10.6 QB GLN 105 - H ALA 415 far 0 97 0 - 6.9-10.5 QB GLN 105 - H ALA 115 far 0 97 0 - 7.0-10.7 QB GLN 59 - H ALA 415 far 0 100 0 - 7.4-9.9 HB2 PRO 112 - H ALA 415 far 0 99 0 - 8.0-10.5 HB2 LEU 118 - H ALA 415 far 0 90 0 - 8.6-12.5 QB GLU 85 - H ALA 415 far 0 87 0 - 9.7-15.3 QB GLU 85 - H ALA 115 far 0 87 0 - 9.8-13.1 Violated in 5 structures by 0.07 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.70 A increased from 3.48 A): 1 out of 10 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 1.8-3.2 1.8/3704=53, 3701=52, 2.3/573=50, 3686/2.9=49...(20) HB3 GLU 113 - H ALA 415 lone 2 85 30 6 2.7-7.0 ~3840=2, 1683/2.9=1 HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.5-6.3 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.0-6.2 HG LEU 96 - H ALA 115 far 0 71 0 - 6.0-11.4 HB3 PRO 109 - H ALA 415 far 0 95 0 - 6.7-11.9 QB ALA 61 - H ALA 115 far 0 99 0 - 7.0-9.9 HG LEU 96 - H ALA 415 far 0 71 0 - 7.4-12.1 HB3 PRO 112 - H ALA 415 far 0 98 0 - 8.2-11.5 QB ALA 61 - H ALA 415 far 0 99 0 - 9.3-10.6 Violated in 6 structures by 0.03 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.0-2.2 2.9=90, 3.6/630=31, 3686/1283=21, 5.0/1282=17...(15) QB ALA 115 - H ALA 415 far 0 90 0 - 3.8-6.5 HG LEU 62 - H ALA 115 far 0 63 0 - 5.3-7.9 HG LEU 62 - H ALA 415 far 0 63 0 - 7.8-11.3 QB ALA 102 - H ALA 415 far 0 71 0 - 9.6-13.5 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 4 assignments used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 3.7-4.7 2.9/630=88, 5.3=69, 4.6/1284=68, 1623/567=62...(20) QB ALA 116 - H ALA 415 far 9 89 10 - 4.0-7.1 HG3 GLN 91 - H ALA 415 far 0 92 0 - 8.3-11.5 HG3 GLN 91 - H ALA 115 far 0 92 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.34 A increased from 4.08 A): 3 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 2.5-4.5 3917=98, 3937/3.0=72, 2.1/3913=62, ~3942=48...(25) QD1 LEU 118 + H ALA 115 OK 48 81 60 100 2.5-5.2 2.1/3917=73, 3942/3.0=65, 2.1/3913=62, ~3937=44...(23) QD1 LEU 93 + H ALA 415 OK 20 73 40 69 1.1-6.3 3287/3.6=43, 3299=26, 2.1/3293=6, 3880/3859=5...(10) QD1 LEU 93 - H ALA 115 far 11 73 15 - 3.1-6.8 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.0-8.5 QD2 LEU 118 - H ALA 415 far 0 100 0 - 6.6-11.2 HB3 LEU 96 - H ALA 415 far 0 98 0 - 6.9-10.8 QD1 LEU 118 - H ALA 415 far 0 81 0 - 7.4-11.2 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.5-10.7 QG1 VAL 88 - H ALA 415 far 0 100 0 - 8.5-10.5 QG2 ILE 100 - H ALA 115 far 0 97 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 115 far 0 76 0 - 4.2-5.4 QD2 LEU 89 + H ALA 415 far 0 76 0 - 5.8-10.6 QD1 LEU 65 + H ALA 115 far 0 99 0 - 7.0-10.7 QD1 LEU 65 + H ALA 415 far 0 99 0 - 8.9-10.9 QD1 LEU 87 + H ALA 115 far 0 81 0 - 9.6-14.5 Violated in 20 structures by 1.15 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.29: QD1 LEU 62 + H ALA 115 OK 29 100 30 98 4.2-6.2 978/630=66, 8301/1285=61, 3837/567=35, 3885/6.4=32...(9) QD1 LEU 62 - H ALA 415 far 0 100 0 - 5.3-8.4 Violated in 20 structures by 2.04 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 4 assignments used, quality = 0.00: HB2 ASP 120 + H ALA 117 far 0 73 0 - 5.3-6.4 QB TYR 52 + H ALA 117 far 0 100 0 - 8.6-12.6 QB TYR 52 + H ALA 417 far 0 100 0 - 9.6-12.0 HB2 ASP 120 + H ALA 417 far 0 73 0 - 10.0-14.4 Violated in 20 structures by 1.68 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 0 out of 9 assignments used, quality = 0.00: HB2 PRO 58 - H ALA 117 far 17 100 18 - 3.9-7.0 HG2 GLN 101 - H ALA 417 poor 15 73 20 - 3.1-8.9 QG GLN 105 - H ALA 417 lone 3 100 35 8 3.9-6.1 3273/3298=8 HB2 PRO 58 - H ALA 417 far 2 100 3 - 5.1-9.1 HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.5-7.2 HG2 GLU 114 - H ALA 417 far 0 99 0 - 8.0-13.3 QG GLN 105 - H ALA 117 far 0 100 0 - 8.3-11.6 HG2 GLN 101 - H ALA 117 far 0 73 0 - 8.4-11.6 HG2 GLU 60 - H ALA 117 far 0 99 0 - 9.0-12.6 Violated in 14 structures by 0.61 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 58 + H ALA 117 far 12 83 15 - 3.1-6.3 HB VAL 119 + H ALA 117 far 5 60 8 - 4.1-7.1 HG3 GLU 113 + H ALA 117 far 0 89 0 - 5.3-7.7 HG3 GLU 114 + H ALA 117 far 0 60 0 - 5.3-6.0 HB VAL 119 + H ALA 417 far 0 60 0 - 5.4-9.9 HG2 PRO 58 + H ALA 417 far 0 83 0 - 5.5-10.0 HG3 GLU 113 + H ALA 417 far 0 89 0 - 6.6-11.7 HB2 LEU 89 + H ALA 417 far 0 71 0 - 7.1-14.5 HG3 GLU 114 + H ALA 417 far 0 60 0 - 7.7-13.2 HB2 LEU 89 + H ALA 117 far 0 71 0 - 9.7-12.0 Violated in 16 structures by 0.43 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 14 assignments used, quality = 0.21: QB GLN 59 + H ALA 117 OK 21 90 40 59 3.3-5.5 8137/1294=48, 2.5/2216=14, 2213=8, 2275/2303=1 HB2 LEU 118 - H ALA 117 far 12 100 13 - 3.8-5.9 QB GLU 114 - H ALA 117 far 0 96 0 - 4.5-5.2 HG2 PRO 109 - H ALA 417 far 0 83 0 - 4.6-8.5 HG2 PRO 109 - H ALA 117 far 0 83 0 - 5.0-9.5 QB GLN 59 - H ALA 417 far 0 90 0 - 6.0-7.9 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.3-8.4 QB GLU 114 - H ALA 417 far 0 96 0 - 6.8-10.3 HB2 LEU 118 - H ALA 417 far 0 100 0 - 8.3-12.8 HG3 PRO 97 - H ALA 417 far 0 68 0 - 8.6-14.4 HG3 PRO 97 - H ALA 117 far 0 68 0 - 8.7-13.5 HB2 GLU 60 - H ALA 117 far 0 100 0 - 8.9-11.4 HB2 PRO 112 - H ALA 417 far 0 63 0 - 9.0-11.9 QG GLU 90 - H ALA 417 far 0 93 0 - 9.9-13.1 Violated in 20 structures by 4.63 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.81 A increased from 4.28 A): 2 out of 16 assignments used, quality = 0.92: HG LEU 118 + H ALA 117 OK 89 99 90 100 2.6-4.3 2.1/1297=84, 3912/574=82, 974/533=48, 528/6.4=36...(11) HB3 GLU 113 + H ALA 117 OK 25 98 30 84 4.3-5.9 3.0/575=57, 6.0/577=37, 7.1/1295=27, ~1696=16 HB2 LEU 93 - H ALA 417 poor 19 100 40 48 2.9-6.1 3280=13, 3.1/3298=11, 158/130=8, 2.9/1866=7...(9) HB3 GLN 101 - H ALA 417 far 6 76 8 - 3.8-10.4 HB3 PRO 112 - H ALA 117 far 0 85 0 - 5.7-8.7 HB3 GLU 113 - H ALA 417 far 0 98 0 - 6.2-9.9 HG LEU 118 - H ALA 417 far 0 99 0 - 6.7-10.3 HB2 LEU 93 - H ALA 117 far 0 100 0 - 7.0-11.6 HB3 GLU 125 - H ALA 117 far 0 99 0 - 7.4-16.6 HG LEU 122 - H ALA 117 far 0 99 0 - 7.4-9.4 HB3 GLN 101 - H ALA 117 far 0 76 0 - 7.9-11.8 HB3 PRO 112 - H ALA 417 far 0 85 0 - 8.5-11.6 HB3 ARG 103 - H ALA 417 far 0 97 0 - 9.0-13.5 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.1-12.4 HG LEU 122 - H ALA 417 far 0 99 0 - 9.6-14.7 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.9-11.4 Violated in 4 structures by 0.07 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 99 1.5-3.2 1659=86, 2.9/533=49, 1624/3.0=36, 4.5/1695=31...(12) QB ALA 116 - H ALA 417 far 0 100 0 - 5.0-7.8 HG3 GLN 91 - H ALA 117 far 0 63 0 - 9.9-15.4 HG3 GLN 91 - H ALA 417 far 0 63 0 - 9.9-13.6 Violated in 3 structures by 0.01 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.21: QB ALA 115 + H ALA 117 OK 21 100 23 95 3.8-5.1 982/533=62, 4.6/1294=41, 4.9/577=27, 6.2=22...(12) QB ALA 115 - H ALA 417 lone 2 100 40 4 2.7-5.2 1688/130=2, 3253/3292=1 HG LEU 62 - H ALA 117 far 0 99 0 - 4.4-7.3 HG LEU 62 - H ALA 417 far 0 99 0 - 8.2-11.0 Violated in 20 structures by 0.52 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.3 1695=100, 1694/574=35, 1693/533=26, 4.5/1294=19...(8) HB2 LEU 96 - H ALA 417 far 2 83 3 - 2.3-8.1 HB2 LEU 96 - H ALA 117 far 0 83 0 - 5.5-10.2 QB ALA 117 - H ALA 417 far 0 100 0 - 5.5-8.1 QG ARG 108 - H ALA 417 far 0 100 0 - 5.8-11.4 QB ALA 63 - H ALA 117 far 0 71 0 - 6.5-9.0 QB ALA 63 - H ALA 417 far 0 71 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 1 out of 12 assignments used, quality = 0.72: QD2 LEU 118 + H ALA 117 OK 72 97 75 99 3.3-4.2 3916/574=73, 2.1/1293=43, 5.8/1695=40, 3882/577=31...(12) HB3 LEU 96 - H ALA 417 far 11 90 13 - 3.5-8.4 QD1 LEU 118 - H ALA 117 far 6 63 10 - 4.1-5.6 QD1 LEU 118 - H ALA 417 far 0 63 0 - 4.8-8.9 QD1 ILE 100 - H ALA 417 far 0 73 0 - 5.3-10.4 QD1 ILE 100 - H ALA 117 far 0 73 0 - 5.6-8.2 HB3 LEU 96 - H ALA 117 far 0 90 0 - 6.2-10.0 QD2 LEU 118 - H ALA 417 far 0 97 0 - 6.7-10.3 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.0-8.7 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.2-8.8 QG2 ILE 100 - H ALA 417 far 0 100 0 - 8.3-12.1 QG1 VAL 88 - H ALA 417 far 0 100 0 - 9.3-11.2 Violated in 14 structures by 0.45 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.58: QG1 VAL 119 + H ALA 117 OK 58 65 95 93 3.2-4.9 8239/574=46, 3883/3.6=41, 6.2/1297=32, 7.4/1296=24...(10) QG1 VAL 119 - H ALA 417 far 11 65 18 - 4.0-7.0 QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.5-11.3 Violated in 2 structures by 0.05 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.35: QD1 LEU 62 + H ALA 117 OK 35 100 35 100 3.7-6.6 1619/1294=95, 978/533=75, 3885/3.6=67, 1288/7.7=26...(10) QD1 LEU 62 - H ALA 417 far 0 100 0 - 5.9-8.5 Violated in 20 structures by 2.22 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 22 assignments used, quality = 0.91: QB ARG 123 + H ARG 123 OK 89 96 95 97 2.1-3.2 3.4=63, 2.5/3565=33, 2.5/3563=31, 2.3/612=25...(16) HG LEU 122 + H ARG 123 OK 23 65 43 84 2.1-5.0 3.7/3985=29, 3.0/1884=24, 3.0/1881=23, 3988/593=20...(13) HG LEU 118 - H LEU 118 poor 19 24 98 78 1.6-1.9 528/3.0=21, ~887=19, 2.1/3916=19, ~530=18...(9) HB VAL 104 - H LEU 118 far 0 46 0 - 3.6-7.0 HB3 PRO 98 - H ARG 423 far 0 65 0 - 3.6-8.1 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.1-7.3 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.3-6.1 HB3 GLN 101 - H LEU 418 far 0 42 0 - 4.4-9.8 HB VAL 104 - H LEU 418 far 0 46 0 - 5.0-10.0 HB3 GLN 101 - H ARG 423 far 0 97 0 - 5.3-8.1 HG LEU 122 - H LEU 118 far 0 24 0 - 5.7-7.2 HB2 PRO 109 - H LEU 418 far 0 22 0 - 6.3-12.0 HB VAL 104 - H ARG 123 far 0 100 0 - 6.3-10.2 HB3 GLU 125 - H LEU 118 far 0 26 0 - 6.8-14.8 HG LEU 118 - H ARG 123 far 0 65 0 - 7.5-9.8 HG LEU 118 - H LEU 418 far 0 24 0 - 7.6-11.7 HB3 PRO 126 - H ARG 123 far 0 83 0 - 8.0-12.7 QB ARG 123 - H LEU 118 far 0 41 0 - 8.0-10.3 HB3 GLN 101 - H LEU 118 far 0 42 0 - 8.1-11.6 HB3 PRO 98 - H LEU 418 far 0 24 0 - 8.6-13.5 HB3 GLN 101 - H ARG 123 far 0 97 0 - 8.8-11.7 HB VAL 104 - H ARG 423 far 0 100 0 - 9.0-14.1 Violated in 1 structures by 0.02 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.79 A increased from 3.19 A): 2 out of 13 assignments used, quality = 0.98: HG2 ARG 123 + H ARG 123 OK 97 100 98 100 2.3-4.0 3565=84, 1.8/3563=64, 2.5/1300=55, 2.5/612=48...(16) HB2 LEU 122 + H ARG 123 OK 38 73 53 99 2.0-4.4 3.0/3985=60, 4.6=57, 1.8/1881=51, 4.0/593=50...(17) HB ILE 100 - H ARG 123 far 5 98 5 - 3.5-6.2 HG2 ARG 103 - H ARG 123 far 2 98 3 - 2.8-8.5 HB3 ARG 124 - H ARG 123 far 2 71 3 - 4.1-6.9 HB ILE 100 - H LEU 118 far 0 43 0 - 6.2-8.1 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.4-8.4 HG2 ARG 103 - H LEU 118 far 0 43 0 - 6.5-11.7 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.2-10.7 HB ILE 100 - H LEU 418 far 0 43 0 - 8.7-13.0 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.2-10.6 HG2 ARG 103 - H ARG 423 far 0 98 0 - 9.3-13.8 HG2 ARG 103 - H LEU 418 far 0 43 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.33 A increased from 3.65 A): 4 out of 18 assignments used, quality = 0.94: QD2 LEU 122 + H ARG 123 OK 69 98 70 100 1.9-4.9 564/3.6=77, 3991/593=64, 5.1=62, 3.1/1884=57...(15) QD1 LEU 122 + H ARG 123 OK 52 99 53 100 3.7-5.4 3995/603=64, 5.1=62, 4014/4.6=61, 4.0/3985=59...(18) QG2 ILE 100 + H ARG 123 OK 40 76 75 70 3.1-5.3 4039/3.4=35, 1675/593=22, 4021/3.0=18, 3554/3563=16 QQG VAL 104 + H LEU 118 OK 32 46 100 70 2.8-4.5 3593/4.0=35, 3578/3.0=22, 3595/4.0=20, 3946/6.3=13...(6) QQG VAL 104 - H LEU 418 poor 13 46 28 - 4.2-6.1 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.9-7.8 QD1 ILE 100 - H ARG 123 far 0 100 0 - 5.1-7.3 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.2-7.5 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.0-8.4 QQG VAL 104 - H ARG 423 far 0 100 0 - 6.2-9.3 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.2-8.4 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.4-7.9 QD1 ILE 100 - H LEU 418 far 0 46 0 - 7.2-11.4 QD1 ILE 100 - H ARG 423 far 0 100 0 - 7.9-11.4 QD1 LEU 122 - H LEU 418 far 0 44 0 - 8.0-12.2 QD1 LEU 122 - H ARG 423 far 0 99 0 - 8.9-13.2 QG2 ILE 100 - H LEU 418 far 0 29 0 - 9.2-12.9 QD2 LEU 122 - H LEU 418 far 0 43 0 - 9.7-13.7 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 21 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.1-3.5 4.0=62, 3.0/3912=48, 3.1/3916=48, 3.1/3921=46...(14) QB GLN 105 - H LEU 418 far 4 73 5 - 3.5-7.2 QB GLU 114 - H LEU 118 far 0 100 0 - 4.0-5.3 HG2 PRO 109 - H LEU 118 far 0 95 0 - 4.2-8.4 HG3 PRO 98 - H ARG 423 far 0 36 0 - 4.6-10.5 HG2 PRO 109 - H LEU 418 far 0 95 0 - 5.0-9.7 QB GLN 105 - H ARG 423 far 0 28 0 - 5.0-9.3 QB GLN 59 - H LEU 118 far 0 98 0 - 5.4-6.7 HG3 PRO 97 - H ARG 123 far 0 34 0 - 6.2-11.0 HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.5-8.6 QB GLN 59 - H ARG 123 far 0 43 0 - 7.5-9.5 QB GLN 59 - H LEU 418 far 0 98 0 - 7.5-9.9 HB2 PRO 112 - H LEU 118 far 0 81 0 - 7.9-9.9 QB GLN 105 - H LEU 118 far 0 73 0 - 8.0-10.0 QB GLU 114 - H LEU 418 far 0 100 0 - 8.0-11.7 HG3 PRO 97 - H LEU 118 far 0 85 0 - 9.0-13.2 QB GLN 105 - H ARG 123 far 0 28 0 - 9.1-12.0 HB2 LEU 118 - H LEU 418 far 0 100 0 - 9.3-14.0 QB GLN 59 - H ARG 423 far 0 43 0 - 9.5-11.9 QB GLU 114 - H ARG 123 far 0 46 0 - 9.9-12.7 HG3 PRO 98 - H LEU 418 far 0 89 0 - 10.0-15.4 Violated in 2 structures by 0.02 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 1.8-2.8 1694=97, 1695/574=56, 5.8/1303=16, 5.8/3916=15...(10) QG ARG 108 - H LEU 418 far 0 97 0 - 3.9-11.4 HB2 LEU 96 - H LEU 418 far 0 65 0 - 4.4-9.6 QB ALA 117 - H LEU 418 far 0 100 0 - 5.2-8.4 HB2 LEU 96 - H LEU 118 far 0 65 0 - 7.2-10.3 QB ALA 117 - H ARG 123 far 0 46 0 - 7.2-8.3 HB2 LEU 96 - H ARG 123 far 0 24 0 - 8.0-10.8 QG ARG 108 - H ARG 423 far 0 42 0 - 8.4-15.9 QG ARG 108 - H LEU 118 far 0 97 0 - 8.9-10.8 QB ALA 117 - H ARG 423 far 0 46 0 - 9.0-13.1 HB2 LEU 96 - H ARG 423 far 0 24 0 - 9.1-12.9 Violated in 2 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.57 A increased from 3.36 A): 2 out of 19 assignments used, quality = 0.99: QD2 LEU 118 + H LEU 118 OK 97 100 98 100 1.8-2.2 3916=99, 887/3.0=70, 2.1/3921=64, 2.1/3912=64...(17) QD1 LEU 118 + H LEU 118 OK 52 81 65 100 3.4-3.6 3921=73, 2.1/3916=68, 2.1/3912=64, 3.1/1303=55...(17) QG2 ILE 100 - H ARG 123 poor 13 42 30 - 3.1-5.3 QD1 LEU 93 - H LEU 418 lone 1 73 38 4 1.8-5.4 3298/4.5=4 HB3 LEU 96 - H LEU 418 far 0 98 0 - 5.1-11.0 QD1 LEU 118 - H ARG 123 far 0 32 0 - 5.3-9.2 QD1 LEU 118 - H LEU 418 far 0 81 0 - 5.4-9.8 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.2-8.4 QD1 LEU 93 - H ARG 423 far 0 28 0 - 6.2-12.0 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.4-9.6 HB3 LEU 96 - H LEU 118 far 0 98 0 - 7.2-10.3 QD2 LEU 118 - H LEU 418 far 0 100 0 - 7.5-11.5 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.6-8.7 HB3 LEU 96 - H ARG 123 far 0 43 0 - 8.4-11.3 HB3 LEU 96 - H ARG 423 far 0 43 0 - 8.7-13.9 QD1 LEU 118 - H ARG 423 far 0 32 0 - 9.0-13.9 QG2 ILE 100 - H LEU 418 far 0 97 0 - 9.2-12.9 QG1 VAL 88 - H LEU 118 far 0 100 0 - 9.4-11.0 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.9-12.9 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 4 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 419 far 0 81 0 - 7.6-12.2 HB2 PHE 92 + H VAL 119 far 0 81 0 - 7.8-10.3 HB3 PHE 92 + H VAL 419 far 0 57 0 - 8.4-12.9 HB3 PHE 92 + H VAL 119 far 0 57 0 - 8.7-11.0 Violated in 20 structures by 3.30 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 8.6-11.6 Violated in 20 structures by 6.54 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLN 59 + H VAL 119 far 12 100 13 - 3.9-6.9 QG GLN 107 + H VAL 119 far 0 92 0 - 5.3-7.7 HG3 GLN 59 + H VAL 419 far 0 100 0 - 6.4-10.6 HG2 GLU 113 + H VAL 119 far 0 96 0 - 8.8-10.9 HG2 GLU 113 + H VAL 419 far 0 96 0 - 8.8-12.8 Violated in 20 structures by 1.60 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 1 out of 11 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.2-3.5 3.8=96, 2.1/1312=86, 2.1/3979=72, 4.3/599=46...(10) HG2 PRO 58 - H VAL 119 far 0 99 0 - 4.3-5.1 HG2 PRO 58 - H VAL 419 far 0 99 0 - 5.3-9.0 HG2 PRO 97 - H VAL 119 far 0 57 0 - 6.1-11.0 HG3 GLU 114 - H VAL 119 far 0 90 0 - 6.2-9.1 HB VAL 119 - H VAL 419 far 0 90 0 - 7.9-11.8 HG2 PRO 97 - H VAL 419 far 0 57 0 - 9.2-13.9 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.2-11.8 HG3 GLU 113 - H VAL 419 far 0 57 0 - 9.5-14.4 QG GLU 54 - H VAL 119 far 0 97 0 - 9.6-13.8 HB2 LEU 89 - H VAL 419 far 0 96 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 118 + H VAL 119 poor 18 71 25 - 2.5-4.3 HB2 GLU 60 + H VAL 119 far 0 83 0 - 9.7-13.0 HB2 LEU 118 + H VAL 419 far 0 71 0 - 10.0-14.0 Violated in 19 structures by 0.43 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.16 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.73: HB3 LEU 118 + H VAL 119 OK 73 73 100 99 2.3-3.9 4.6=75, 3.1/1313=74, 4.0/531=65, 6.6/1312=24...(9) HB3 LEU 118 - H VAL 419 far 0 73 0 - 9.3-13.5 Violated in 5 structures by 0.01 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 119 + H VAL 119 OK 97 99 98 100 1.4-2.7 3969=98, 2.1/3967=47, 2.1/3979=47, 3958/3.0=46...(14) QG1 VAL 119 - H VAL 419 far 0 99 0 - 6.5-8.8 Violated in 1 structures by 0.03 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 1 out of 11 assignments used, quality = 0.34: QD1 LEU 118 + H VAL 119 OK 34 99 38 91 2.7-3.9 3921/531=45, 3.1/1311=36, 5.0=28, ~3943=16...(11) QD1 LEU 93 - H VAL 419 far 12 97 13 - 2.9-6.9 QD2 LEU 118 - H VAL 119 far 0 97 0 - 3.6-4.3 QG2 ILE 100 - H VAL 119 far 0 71 0 - 4.1-6.4 HB3 LEU 96 - H VAL 419 far 0 100 0 - 4.3-10.2 HB3 LEU 96 - H VAL 119 far 0 100 0 - 4.9-8.3 QD1 LEU 93 - H VAL 119 far 0 97 0 - 5.4-8.5 QD1 LEU 118 - H VAL 419 far 0 99 0 - 6.4-11.1 QD2 LEU 118 - H VAL 419 far 0 97 0 - 8.8-12.7 QG1 VAL 88 - H VAL 119 far 0 87 0 - 9.6-11.7 QG2 ILE 100 - H VAL 419 far 0 71 0 - 9.7-11.7 Violated in 7 structures by 0.14 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 5.05 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 96 + H VAL 119 OK 86 93 93 100 3.8-5.0 3319/1312=86, 1754/3979=79, 3947/3.0=69, 2.1/1315=67...(7) QD1 LEU 96 - H VAL 419 poor 6 93 30 21 4.6-6.9 8140/8.1=15, 3321/5.8=3, 1754/3979=3 Violated in 4 structures by 0.18 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + H VAL 119 OK 84 99 85 100 4.0-6.3 3351=98, 1744/3969=95, 1753/3979=89, 2.1/1314=81...(8) QD2 LEU 96 - H VAL 419 far 2 99 3 - 4.3-8.2 Violated in 7 structures by 0.10 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H GLY 121 far 0 73 0 - 9.4-13.0 Violated in 20 structures by 9.21 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 119 + H GLY 121 far 10 100 10 - 4.5-6.1 HG2 PRO 58 + H GLY 121 far 0 99 0 - 6.1-7.1 HG2 PRO 97 + H GLY 421 far 0 90 0 - 7.6-13.6 HG2 PRO 97 + H GLY 121 far 0 90 0 - 7.7-11.8 HG2 PRO 58 + H GLY 421 far 0 99 0 - 8.3-12.0 HB VAL 119 + H GLY 421 far 0 100 0 - 8.4-12.2 QG GLU 54 + H GLY 121 far 0 100 0 - 8.8-12.8 HG3 GLU 114 + H GLY 121 far 0 100 0 - 9.6-11.1 Violated in 20 structures by 1.19 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.83 A increased from 4.29 A): 1 out of 9 assignments used, quality = 0.97: HG LEU 122 + H GLY 121 OK 97 100 98 100 3.6-5.0 1324/592=91, 4003/2.5=74, 3.0/1319=56, 4002/621=52...(8) HB3 GLU 125 - H GLY 121 far 12 100 13 - 3.2-11.0 HB3 GLN 101 - H GLY 421 lone 1 90 35 4 2.9-7.0 3955/6.9=3 HB3 ARG 103 - H GLY 121 far 0 87 0 - 5.2-9.2 HG LEU 118 - H GLY 121 far 0 100 0 - 5.2-6.3 HB2 LEU 93 - H GLY 421 far 0 100 0 - 7.6-11.9 HB3 ARG 103 - H GLY 421 far 0 87 0 - 7.8-12.0 HG LEU 118 - H GLY 421 far 0 100 0 - 8.9-13.2 HB3 GLU 113 - H GLY 121 far 0 90 0 - 9.1-10.9 Violated in 4 structures by 0.04 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.41 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.3-5.4 1326/592=98, 3.0/1318=78, 1882/621=55, 1885=53...(10) HG LEU 96 - H GLY 421 far 0 98 0 - 6.2-10.6 HG LEU 96 - H GLY 121 far 0 98 0 - 8.2-10.6 HB3 PRO 109 - H GLY 421 far 0 81 0 - 8.5-14.6 HB3 PRO 109 - H GLY 121 far 0 81 0 - 9.9-11.2 Violated in 7 structures by 0.05 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.35 A increased from 4.75 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 117 + H GLY 121 OK 98 100 100 98 4.0-5.2 4.5/619=72, 1490/1495=71, 7.4/621=34, 7.4/1321=30...(7) QG ARG 108 - H GLY 421 far 2 97 3 - 5.3-13.1 HB2 LEU 96 - H GLY 421 far 0 65 0 - 5.7-10.0 QB ALA 117 - H GLY 421 far 0 100 0 - 7.5-11.2 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.1-11.0 Violated in 7 structures by 0.07 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.50 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.79: QG1 VAL 119 + H GLY 121 OK 79 83 95 100 4.2-5.5 4.1/597=87, 3.2/621=82, 6.3=66, 6.0/619=55...(11) QG1 VAL 119 - H GLY 421 far 0 83 0 - 6.8-9.1 Violated in 8 structures by 0.09 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 0 out of 14 assignments used, quality = 0.00: QD2 LEU 122 + H GLY 121 far 8 76 10 - 3.7-6.0 QQG VAL 104 + H GLY 421 far 6 85 8 - 4.3-6.7 QQG VAL 104 + H GLY 121 far 4 85 5 - 4.3-6.2 QD1 LEU 122 + H GLY 121 far 4 78 5 - 4.3-5.6 QG2 ILE 100 + H GLY 121 far 0 98 0 - 4.6-6.1 QD2 LEU 118 + H GLY 121 far 0 73 0 - 4.8-5.7 QD1 ILE 100 + H GLY 121 far 0 97 0 - 4.9-7.1 HB3 LEU 96 + H GLY 421 far 0 60 0 - 5.2-11.4 QD1 ILE 100 + H GLY 421 far 0 97 0 - 6.5-9.9 QD1 LEU 122 + H GLY 421 far 0 78 0 - 7.7-10.9 HB3 LEU 96 + H GLY 121 far 0 60 0 - 8.0-11.2 QD2 LEU 118 + H GLY 421 far 0 73 0 - 8.5-13.0 QG2 ILE 100 + H GLY 421 far 0 98 0 - 8.6-10.6 QD2 LEU 122 + H GLY 421 far 0 76 0 - 8.6-12.4 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 2 assignments used, quality = 0.73: HB3 ASP 120 + H LEU 122 OK 73 95 78 100 4.7-6.0 4.3/592=86, 3.0/614=83, 1494/594=77, 6.6/616=44...(7) HB3 ASP 120 - H LEU 422 far 0 95 0 - 9.4-13.0 Violated in 10 structures by 0.15 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 7 assignments used, quality = 0.97: HG LEU 122 + H LEU 122 OK 97 99 100 98 1.7-3.0 3.0/1326=45, 3988=42, 2.1/3995=37, 2.1/3991=37...(13) HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.2-9.4 HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.3-7.2 HG LEU 118 - H LEU 122 far 0 99 0 - 5.3-7.7 HB3 GLN 101 - H LEU 422 far 0 76 0 - 5.4-8.0 HB2 LEU 93 - H LEU 422 far 0 100 0 - 9.3-13.6 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.7-11.1 Violated in 5 structures by 0.02 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 3 assignments used, quality = 0.86: HB2 LEU 122 + H LEU 122 OK 86 89 100 97 2.2-2.8 3.0/1324=46, 3986=44, 1.8/1327=42, 4014/3995=35...(11) HG LEU 96 - H LEU 122 far 0 98 0 - 8.4-10.6 HG LEU 96 - H LEU 422 far 0 98 0 - 8.4-12.6 Violated in 2 structures by 0.01 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 3.5-3.7 1.8/1326=94, 4.0=85, 3.0/1324=74, 4013/3995=55...(15) HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.2-8.5 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 2 assignments used, quality = 0.92: QG1 VAL 119 + H LEU 122 OK 92 100 93 100 5.0-5.8 3958/616=85, 807/594=74, 6.3/592=55, 5.6/614=53...(7) QG1 VAL 119 - H LEU 422 far 0 100 0 - 8.8-11.3 Violated in 20 structures by 0.18 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.88 A increased from 3.10 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 2.9-3.9 3995=95, 2.1/1324=91, 4014/1326=81, 2.1/3991=70...(17) QD2 LEU 122 + H LEU 122 OK 98 98 100 100 2.0-4.1 3991=97, 2.1/1324=91, 564/2.9=76, 3.1/1326=73...(19) QG2 ILE 100 - H LEU 122 far 11 76 15 - 3.1-5.8 QQG VAL 104 - H LEU 122 far 2 100 3 - 4.0-5.9 QD1 ILE 100 - H LEU 122 far 0 100 0 - 5.3-7.4 QQG VAL 104 - H LEU 422 far 0 100 0 - 5.8-8.7 QD1 ILE 100 - H LEU 422 far 0 100 0 - 8.6-11.4 QD1 LEU 122 - H LEU 422 far 0 99 0 - 9.6-13.1 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 1 assignment used, quality = 0.00: HA PRO 97 + H ARG 424 far 0 87 0 - 7.9-13.7 Violated in 20 structures by 18.39 A. 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 5 assignments used, quality = 0.94: QG GLU 125 + H GLU 125 OK 94 96 100 98 2.3-4.1 4.4=87, 2.5/1334=83, 6.9/589=21, 1553/4.8=4 HB2 PRO 126 - H GLU 125 far 0 100 0 - 6.0-7.5 QG GLU 99 - H GLU 125 far 0 78 0 - 6.0-11.4 QB GLN 107 - H GLU 125 far 0 89 0 - 8.7-12.5 QG GLU 99 - H GLU 425 far 0 78 0 - 9.5-15.5 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 6 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.7-4.1 3.9=100 QB GLU 99 - H GLU 125 far 4 87 5 - 4.0-11.4 QG PRO 126 - H GLU 125 far 2 100 3 - 4.2-6.1 HG3 GLN 101 - H GLU 425 far 0 97 0 - 8.1-14.3 QB GLU 99 - H GLU 425 far 0 87 0 - 8.6-14.6 HB2 GLN 101 - H GLU 425 far 0 99 0 - 9.6-14.2 Violated in 1 structures by 0.01 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.85: HB3 GLU 125 + H GLU 125 OK 85 99 100 86 2.1-3.3 3.9=64, 2.5/1332=43, 1337/589=32 HG LEU 122 - H GLU 125 far 0 99 0 - 5.3-9.7 HB3 ARG 103 - H GLU 125 far 0 97 0 - 5.3-10.3 HB3 GLN 101 - H GLU 425 far 0 76 0 - 8.6-12.6 Violated in 1 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 2 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 6 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.0-4.5 4.3=100 HG2 ARG 123 - H GLU 125 far 2 100 3 - 4.7-8.0 HB2 LEU 122 - H GLU 125 far 2 73 3 - 4.4-8.8 HG2 ARG 103 - H GLU 125 far 0 98 0 - 6.0-11.6 HB ILE 100 - H GLU 125 far 0 98 0 - 6.2-11.2 HG2 ARG 103 - H GLU 425 far 0 98 0 - 9.2-18.2 Violated in 3 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.26 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.85: HB3 GLU 125 + H ARG 124 OK 85 99 100 86 3.3-4.1 1334/589=63, 6.3/1339=27, 6.6=26, 6.6/1338=26...(6) HB3 ARG 103 - H ARG 124 far 5 97 5 - 3.2-8.1 HG LEU 122 - H ARG 124 far 2 99 3 - 4.4-6.4 HB3 GLN 101 - H ARG 424 far 0 76 0 - 6.8-10.9 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.7-14.1 HG LEU 118 - H ARG 124 far 0 99 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.77 A increased from 3.55 A): 1 out of 5 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 95 96 100 99 2.5-3.9 4.0=82, 2.5/1339=55, 4.3/589=39, 4052/5.0=36...(11) HG2 ARG 123 - H ARG 124 far 5 97 5 - 3.1-5.9 HG2 ARG 103 - H ARG 124 far 2 78 3 - 3.7-9.6 HB ILE 100 - H ARG 124 far 0 100 0 - 5.3-9.1 HG2 ARG 103 - H ARG 424 far 0 78 0 - 8.6-16.2 Violated in 4 structures by 0.01 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 1.8-4.2 4.2=97, 2.5/1338=75, 573/3.0=62, 4.3/589=49...(11) Violated in 6 structures by 0.01 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 1 out of 8 assignments used, quality = 0.96: QD2 LEU 122 + H ARG 124 OK 96 98 100 98 3.6-4.8 5.1/609=59, 934/3.6=41, 564/6.9=39, 3991/7.1=34...(12) QG2 ILE 100 - H ARG 124 poor 19 76 25 - 4.1-7.2 QD1 LEU 122 - H ARG 124 far 5 99 5 - 3.9-6.6 QD1 ILE 100 - H ARG 124 far 0 100 0 - 6.5-9.8 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.6-9.0 QQG VAL 104 - H ARG 424 far 0 100 0 - 7.1-11.8 QD1 ILE 100 - H ARG 424 far 0 100 0 - 9.1-14.4 QD1 LEU 122 - H ARG 424 far 0 99 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 73 + H TRP 72 OK 87 95 93 100 3.7-5.6 4.7/315=76, 5.0/291=62, 2.1/283=52, 211/5.7=48...(14) QD2 LEU 73 - H TRP 372 far 5 95 5 - 5.1-8.3 Violated in 10 structures by 0.12 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.50 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.86: QD2 LEU 93 + HE21 GLN 105 OK 86 90 95 100 2.6-5.0 ~3599=82, 2.1/1224=79, 1231/1.7=77, ~3273=77...(8) QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 6.4-11.0 QD2 LEU 93 - HE21 GLN 405 far 0 90 0 - 7.0-10.9 QD1 LEU 45 - HE21 GLN 105 far 0 99 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 16 assignments used, quality = 0.90: HB2 LEU 45 + H ARG 44 OK 68 83 85 97 4.2-4.8 685/124=63, 665/127=42, 6.9/710=24, 1583/6.8=22...(13) HB3 GLU 53 + H GLU 54 OK 68 70 98 99 3.3-4.3 4.6=80, 3.0/721=75, 2095/4.6=29, 1.8/2097=24...(10) HB3 GLU 41 - H ARG 44 far 4 83 5 - 4.5-5.2 HB3 GLU 53 - H GLU 354 far 0 70 0 - 4.7-12.8 QB ARG 48 - H ARG 44 far 0 99 0 - 5.2-8.6 HG3 ARG 123 - H GLU 54 far 0 55 0 - 5.9-10.3 HB2 LEU 86 - H ARG 44 far 0 97 0 - 7.2-12.2 QE MET 83 - H ARG 44 far 0 100 0 - 8.2-10.0 HB3 GLU 41 - H ARG 344 far 0 83 0 - 8.4-15.5 HB3 ARG 74 - H ARG 344 far 0 78 0 - 8.6-14.6 QB ARG 48 - H ARG 344 far 0 99 0 - 8.8-11.9 QB LEU 84 - H ARG 44 far 0 83 0 - 8.9-12.0 HB2 LEU 86 - H ARG 344 far 0 97 0 - 9.5-15.0 HB3 ARG 74 - H ARG 44 far 0 78 0 - 9.6-12.2 HB3 ARG 124 - H GLU 54 far 0 55 0 - 9.7-15.7 HG2 ARG 78 - H ARG 44 far 0 99 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 1 out of 14 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 1.6-3.3 2192=100, 101/3.0=73, 6.2/721=25, 2191/7.3=15...(7) HG3 GLU 67 - H ARG 344 far 0 97 0 - 4.6-7.7 HG2 PRO 97 - H GLU 354 far 0 63 0 - 4.7-12.7 HG2 PRO 97 - H GLU 54 far 0 63 0 - 5.0-9.8 HG3 GLU 67 - H ARG 44 far 0 97 0 - 5.8-10.2 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.0-7.7 QG GLU 54 - H GLU 354 far 0 82 0 - 6.0-8.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.6-10.3 HG3 GLU 76 - H ARG 44 far 0 85 0 - 8.0-14.1 HG2 PRO 58 - H GLU 354 far 0 81 0 - 8.6-12.8 HG2 PRO 40 - H ARG 344 far 0 100 0 - 8.8-15.4 HG2 PRO 58 - H GLU 54 far 0 81 0 - 9.5-10.7 HB2 GLN 64 - H ARG 44 far 0 87 0 - 9.6-12.1 HB VAL 119 - H GLU 54 far 0 81 0 - 9.8-11.9 Violated in 1 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 8 assignments used, quality = 0.65: QE PHE 47 + HE ARG 48 OK 65 71 93 99 2.8-3.8 2.2/1346=71, 1982/2.5=53, 1988/2.9=50, ~1981=42...(7) H GLU 67 - HE ARG 348 far 17 99 18 - 4.3-7.0 QE PHE 47 - HE ARG 348 far 0 71 0 - 5.8-8.8 HZ2 TRP 72 - HE ARG 48 far 0 60 0 - 7.7-12.1 HH2 TRP 72 - HE ARG 48 far 0 100 0 - 8.5-12.8 HH2 TRP 72 - HE ARG 348 far 0 100 0 - 9.4-15.5 H GLU 67 - HE ARG 48 far 0 99 0 - 9.4-13.3 HZ2 TRP 72 - HE ARG 348 far 0 60 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.21: HZ PHE 47 + HE ARG 48 OK 21 83 28 92 4.7-6.1 2.2/1345=78, ~1982=40, ~1988=38 HZ PHE 47 - HE ARG 348 far 0 83 0 - 7.5-10.8 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.3-14.5 HD1 TRP 72 - HE ARG 348 far 0 76 0 - 9.8-16.7 Violated in 14 structures by 0.33 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 48 - HE ARG 348 far 0 100 0 - 7.1-12.1 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 10 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 2.9=100 HG LEU 45 - HE ARG 48 lone 2 95 23 7 1.9-6.9 747/7.1=4, ~1943=3 QG ARG 46 - HE ARG 48 far 0 85 0 - 5.3-9.5 QB ALA 95 - HE ARG 348 far 0 90 0 - 5.9-10.1 QG ARG 46 - HE ARG 348 far 0 85 0 - 6.6-9.9 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.6-9.1 QG ARG 48 - HE ARG 348 far 0 97 0 - 6.8-10.4 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.0-9.9 QB ALA 43 - HE ARG 348 far 0 85 0 - 7.9-12.3 HG LEU 45 - HE ARG 348 far 0 95 0 - 9.3-13.5 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 9 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-3.8 4.2=100 HB2 LEU 45 - HE ARG 48 far 6 78 8 - 3.8-6.2 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 5.1-9.1 QB ARG 48 - HE ARG 348 far 0 100 0 - 7.5-10.3 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 8.7-13.8 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 8.9-14.4 HG LEU 86 - HE ARG 48 far 0 63 0 - 9.4-14.9 HB2 LEU 45 - HE ARG 348 far 0 78 0 - 9.7-13.0 HB2 LEU 62 - HE ARG 48 far 0 71 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.0-4.4 1185/2.5=95, 5.8=76, ~744=50, ~1989=49...(7) HA ARG 48 - HE ARG 348 far 0 100 0 - 6.9-10.4 HD3 PRO 112 - HE ARG 48 far 0 65 0 - 9.2-15.1 Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 6.8-9.5 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 - 5.7-9.3 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 - 6.5-10.2 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 55 65 93 91 2.1-4.4 3.9/51=76, 2633/1631=42, ~230=17, 695/740=11 HA ARG 44 - HA PRO 40 far 0 100 0 - 6.2-7.7 HA ARG 44 - HA PRO 340 far 0 100 0 - 9.0-15.0 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 6 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 GLU 76 - HA PRO 40 far 13 89 15 - 4.1-9.7 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.5-8.6 HG3 GLU 67 - HA PRO 340 far 0 95 0 - 7.7-11.5 HG3 GLU 76 - HA PRO 340 far 0 89 0 - 7.9-14.4 HG3 GLU 85 - HA PRO 40 far 0 99 0 - 10.0-14.9 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 2 assignments used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 HA VAL 88 - HA PRO 40 far 0 85 0 - 9.5-13.2 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 8 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 9 89 10 - 2.2-8.3 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 5.3-11.7 HG3 GLU 67 - QB PRO 340 far 0 95 0 - 6.5-10.0 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 6.8-11.4 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.2-9.4 HB2 LEU 89 - QB PRO 40 far 0 100 0 - 8.8-12.7 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.8-12.5 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 2 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA GLU 81 - QB PRO 40 far 0 96 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA VAL 88 - QB PRO 40 far 0 85 0 - 7.7-11.0 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 5 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 HG LEU 68 - HA GLU 41 far 2 96 3 - 3.1-11.3 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 5.7-9.8 QG PRO 38 - HA GLU 41 far 0 99 0 - 6.9-9.5 HG LEU 68 - HA GLU 341 far 0 96 0 - 7.0-12.3 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 11 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 HG LEU 86 - HA GLU 41 far 5 97 5 - 3.4-9.7 HG LEU 87 - HA GLU 41 far 5 95 5 - 4.0-8.6 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.0-9.7 HG LEU 84 - HA GLU 41 far 0 76 0 - 6.9-13.4 QE MET 83 - HA GLU 41 far 0 78 0 - 7.1-9.4 HB3 ARG 74 - HA GLU 341 far 0 100 0 - 7.8-14.3 HG LEU 86 - HA GLU 341 far 0 97 0 - 8.4-13.0 HG LEU 87 - HA GLU 341 far 0 95 0 - 8.4-12.4 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 8.7-15.7 QB ARG 48 - HA GLU 341 far 0 95 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.1-3.8 4.0=100 HB2 LEU 87 - HA GLU 41 far 17 97 18 - 2.4-8.5 HB VAL 88 - HA GLU 41 far 0 99 0 - 7.1-11.1 HB2 LEU 87 - HA GLU 341 far 0 97 0 - 9.4-13.1 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 3 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 HA LEU 87 - HB2 GLU 41 poor 12 60 20 - 2.7-6.4 HA LEU 87 - HB2 GLU 341 far 0 60 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 24 from c13no.peaks (2.05, 2.05, 29.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLU 41 + HB2 GLU 41 OK 100 100 - 100 Peak 25 from c13no.peaks (1.80, 2.05, 29.39 ppm; 2.90 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 86 - HB2 GLU 41 far 5 97 5 - 1.6-8.4 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 5.1-9.7 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 7.3-11.1 QE MET 83 - HB2 GLU 41 far 0 78 0 - 7.6-10.1 HG LEU 84 - HB2 GLU 41 far 0 76 0 - 8.2-13.9 HB3 ARG 74 - HB2 GLU 341 far 0 100 0 - 8.2-15.2 HG LEU 86 - HB2 GLU 341 far 0 97 0 - 8.6-13.6 HG LEU 87 - HB2 GLU 341 far 0 95 0 - 8.8-13.4 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.92 A increased from 2.59 A): 1 out of 4 assignments used, quality = 0.95: * HG2 GLU 41 + HB2 GLU 41 OK 95 100 100 95 2.2-2.9 3.0=91, 734/736=39 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 4.0-9.1 HB VAL 88 - HB2 GLU 41 far 0 99 0 - 7.4-12.0 HB2 LEU 87 - HB2 GLU 341 far 0 97 0 - 9.4-14.3 Violated in 2 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-2.6 3.0=100 HA LEU 87 - HB3 GLU 41 far 11 60 18 - 2.0-7.1 HB2 SER 79 - HB3 ARG 74 far 2 70 3 - 3.8-8.8 HA SER 79 - HB3 ARG 74 far 0 70 0 - 4.8-8.0 HA GLU 41 - HB3 ARG 374 far 0 93 0 - 7.8-14.3 HA LEU 87 - HB3 ARG 74 far 0 51 0 - 8.6-11.2 HA LEU 87 - HB3 GLU 341 far 0 60 0 - 8.8-11.9 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 6 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 68 - HB3 GLU 41 far 2 96 3 - 1.9-12.4 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 5.3-9.6 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.8-9.2 HB2 GLU 41 - HB3 ARG 374 far 0 93 0 - 8.2-15.2 HG LEU 68 - HB3 GLU 341 far 0 96 0 - 8.3-12.8 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 8 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.7-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 41 far 2 97 3 - 3.1-9.7 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 6.3-9.0 HB VAL 88 - HB3 GLU 41 far 0 99 0 - 6.7-11.3 HB VAL 88 - HB3 ARG 74 far 0 91 0 - 8.6-10.9 HG2 GLU 41 - HB3 ARG 374 far 0 93 0 - 9.3-15.7 HB2 LEU 87 - HB3 GLU 341 far 0 97 0 - 9.4-14.6 HB2 LEU 87 - HB3 ARG 374 far 0 87 0 - 9.6-13.7 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 4 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 8 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA2 GLY 39 - QB ALA 42 far 2 100 3 - 2.9-4.5 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.3-7.9 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.9-9.1 HA GLU 90 - QB ALA 42 far 0 78 0 - 8.6-11.2 HA GLU 114 - QB ALA 402 far 0 35 0 - 9.3-14.4 HA LEU 68 - QB ALA 342 far 0 99 0 - 9.6-11.7 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 12 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 2 94 3 - 3.2-5.8 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.3-8.3 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 66 - HA ALA 343 far 0 87 0 - 6.2-10.7 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.4-9.3 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.6-10.6 QG ARG 48 - HA ALA 343 far 0 98 0 - 7.6-12.7 QG ARG 66 - HA ALA 342 far 0 79 0 - 8.8-13.8 QG ARG 74 - HA ALA 43 far 0 76 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 poor 8 83 38 27 2.1-4.2 196/2504=25, 2488/4.8=3 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 5.5-7.5 HA LEU 68 - QB ALA 343 far 0 83 0 - 7.5-10.2 HA GLU 90 - QB ALA 43 far 0 97 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 96 100 100 96 2.2-2.9 3.0=90, 884/883=23, ~779=17, ~147=13...(8) HB3 LEU 93 - HB2 LEU 362 far 2 80 3 - 2.2-10.2 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.0-8.6 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 5.1-7.4 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 5.9-9.2 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 8.2-11.1 HB3 LEU 93 - HB2 LEU 45 far 0 81 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 95 - HB2 LEU 362 far 12 100 13 - 1.3-6.7 QG ARG 66 - HB2 LEU 62 far 4 73 5 - 2.6-7.8 QB ALA 95 - HB2 LEU 62 far 2 100 3 - 3.4-7.4 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.0-7.1 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.1-6.1 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 7.3-11.9 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 7.5-12.3 QG ARG 48 - HB2 LEU 345 far 0 100 0 - 8.9-13.5 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 9.4-12.4 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 9.7-14.2 QB ALA 95 - HB2 LEU 45 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 1 out of 4 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 2 65 3 - 3.0-5.8 HB2 LEU 86 - HB3 LEU 45 far 0 98 0 - 6.7-13.0 QB ARG 48 - HB3 LEU 345 far 0 65 0 - 7.9-13.5 Violated in 0 structures by 0.00 A. Peak 46 from c13no.peaks (1.39, 1.39, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 45 + HB3 LEU 45 OK 100 100 - 100 Peak 47 from c13no.peaks (1.61, 1.39, 42.19 ppm; 3.40 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 7 100 8 - 2.9-6.8 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.3-7.1 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 7.5-12.5 QG ARG 48 - HB3 LEU 345 far 0 100 0 - 8.3-14.0 QB ALA 95 - HB3 LEU 45 far 0 100 0 - 9.2-12.2 Violated in 0 structures by 0.00 A. Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 46 + HA ARG 46 OK 100 100 - 100 HA GLN 59 + HA GLN 59 OK 34 34 - 100 Peak 51 from c13no.peaks (1.92, 3.98, 60.00 ppm; 3.18 A): 1 out of 16 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.4-2.5 2.5=100 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 3.8-7.7 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 4.9-9.0 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 5.5-8.4 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 5.7-8.3 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 5.7-8.8 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.4-7.7 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 7.0-11.1 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.6-8.4 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 7.7-11.6 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 7.8-11.3 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 8.6-12.7 QB ARG 46 - HA ARG 346 far 0 100 0 - 8.8-15.6 HB3 GLU 125 - HA GLN 59 far 0 53 0 - 9.1-18.0 HB3 GLN 101 - HA GLN 59 far 0 33 0 - 9.1-13.6 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.4-12.0 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 5 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.2 3.3=100 QG ARG 48 - HA ARG 46 far 5 60 8 - 3.0-6.4 QG ARG 48 - HA ARG 346 far 0 60 0 - 5.1-10.9 QG ARG 46 - HA ARG 346 far 0 100 0 - 9.5-17.3 QG ARG 48 - HA GLN 359 far 0 28 0 - 10.0-13.1 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 8 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.6-3.9 1170=100, 661/2.9=69, ~664=47, ~1961=40...(7) HB2 PHE 50 - HA ARG 46 far 0 100 0 - 5.4-8.0 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.5-6.0 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 6.7-9.1 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 6.9-9.8 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 6.9-10.4 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 8.0-11.0 HB2 PHE 47 - HA ARG 346 far 0 85 0 - 8.5-13.3 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 11 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.4-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 poor 11 29 38 - 1.8-5.5 QA GLY 127 - HB3 ARG 103 far 3 54 5 - 2.0-15.4 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 4.8-6.8 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.2-8.8 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 6.9-11.5 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-8.4 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.5-10.7 HA GLN 91 - QB ARG 46 far 0 97 0 - 7.8-10.9 HA ARG 46 - QB ARG 346 far 0 100 0 - 8.8-15.6 QA GLY 127 - HB3 ARG 403 far 0 54 0 - 9.5-21.0 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 5 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 48 - QB ARG 346 far 0 60 0 - 4.1-8.8 QG ARG 48 - QB ARG 46 far 0 60 0 - 4.6-7.4 QG ARG 46 - QB ARG 346 far 0 100 0 - 9.3-15.7 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 10 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.1 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 1.9-3.3 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.1-5.4 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.1-8.0 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 6.8-11.2 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.0-11.2 HB2 PHE 47 - QB ARG 346 far 0 85 0 - 7.9-12.6 HD2 ARG 70 - QB ARG 346 far 0 68 0 - 8.6-12.0 QD ARG 46 - QB ARG 346 far 0 100 0 - 8.6-15.6 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 8.9-14.1 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 PHE 50 + HA PHE 47 OK 69 93 88 84 2.6-5.4 2013/2486=55, 2014/2379=46, 2026/6.8=32, ~273=2 QD ARG 46 - HA PHE 47 far 0 85 0 - 5.9-6.5 HB2 PHE 47 - HA PHE 347 far 0 100 0 - 6.7-10.9 HB2 PHE 50 - HA PHE 347 far 0 93 0 - 8.5-11.5 QD ARG 46 - HA PHE 347 far 0 85 0 - 9.4-15.3 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 5 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-2.6 3.0=100 HD3 ARG 66 - HA PHE 347 far 5 100 5 - 4.7-9.3 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 6.3-12.8 HB3 PHE 47 - HA PHE 347 far 0 100 0 - 8.1-11.7 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.4-12.1 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 2 assignments used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.6 3.0=100 HA PHE 47 - HB2 PHE 347 far 0 100 0 - 6.7-10.9 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 5 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 347 far 12 100 13 - 2.1-8.9 HD3 ARG 66 - HB2 PHE 47 far 2 100 3 - 4.0-10.9 HB3 PHE 47 - HB2 PHE 347 far 0 100 0 - 6.0-10.4 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 7.4-9.8 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 5 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.6 3.0=100 HA PHE 47 - HB3 PHE 347 far 0 100 0 - 8.1-11.7 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 8.6-13.6 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 9.4-12.6 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.4-12.1 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 9 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 50 - HB3 PHE 47 far 2 93 3 - 4.3-7.3 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.6-6.8 HB2 PHE 47 - HB3 PHE 347 far 0 100 0 - 6.0-10.4 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.6-10.2 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 7.4-9.8 HB2 PHE 50 - HB3 PHE 347 far 0 93 0 - 8.6-12.2 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 9.4-13.6 QD ARG 46 - HB3 PHE 347 far 0 85 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 CYS 49 - HA CYS 349 far 3 100 3 - 3.8-12.9 HD2 ARG 66 - HA CYS 349 far 0 99 0 - 8.8-13.8 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 4 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 HIS 51 - HA CYS 349 far 0 98 0 - 4.5-12.5 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.4-6.8 HB3 CYS 49 - HA CYS 349 far 0 100 0 - 5.5-14.6 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 2 assignments used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 49 - HB2 CYS 349 far 3 100 3 - 3.8-12.9 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 4 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 CYS 349 far 0 100 0 - 6.1-14.3 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 6.2-7.9 HB3 HIS 51 - HB2 CYS 349 far 0 98 0 - 7.0-14.5 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 2 assignments used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.4-2.6 3.0=100 HA CYS 49 - HB3 CYS 349 far 0 100 0 - 5.5-14.6 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 8 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 QD ARG 103 - HA GLU 99 far 13 74 18 - 3.7-6.8 HB2 PHE 47 - HA PHE 50 far 9 93 10 - 4.0-6.3 HB2 PHE 50 - HA PHE 350 far 0 100 0 - 5.5-10.9 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.3-8.2 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.8-9.7 HB2 PHE 47 - HA PHE 350 far 0 93 0 - 8.6-12.0 HD3 PRO 97 - HA GLU 399 far 0 58 0 - 9.0-13.3 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 4 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 PHE 50 - HA PHE 350 far 0 100 0 - 4.8-10.3 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.3-13.2 HD3 ARG 44 - HA PHE 50 far 0 99 0 - 9.8-13.6 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 4 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB2 PHE 50 far 10 81 13 - 3.9-7.8 HA GLN 64 - HB2 PHE 350 lone 1 81 30 5 3.0-6.2 82/1.8=1, ~80=1, 6.4/2024=1 HA PHE 50 - HB2 PHE 350 far 0 100 0 - 5.5-10.9 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 4 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 50 - HB2 PHE 350 far 0 100 0 - 4.6-9.4 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 7.0-10.9 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 8.5-12.4 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 2 81 3 - 3.6-8.2 HA GLN 64 - HB3 PHE 350 lone 2 81 43 5 2.4-5.6 6.4/2018=2, ~80=1, 79/1.8=1 HA PHE 50 - HB3 PHE 350 far 0 100 0 - 4.8-10.3 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 6 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 7 93 8 - 3.3-6.3 HB2 PHE 50 - HB3 PHE 350 far 0 100 0 - 4.6-9.4 HB2 PHE 47 - HB3 PHE 350 far 0 93 0 - 6.6-10.9 HD3 PRO 97 - HB3 PHE 50 far 0 76 0 - 7.8-13.7 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.3-10.9 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 2 assignments used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 HIS 51 - HA HIS 351 lone 8 100 58 12 1.9-8.8 1.8/651=5, ~651=3, 87=2, ~87=1 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 2 assignments used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.2-3.0 3.0=100 HA HIS 51 - HB2 HIS 351 lone 2 100 25 7 1.9-8.8 86=2, 651/1.8=2, ~86=1 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 6 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 QB TYR 52 - HA TYR 352 far 5 100 5 - 1.3-5.7 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 7.3-11.7 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.7-9.5 QB TYR 52 - HA GLN 364 far 0 71 0 - 8.1-9.9 QB TYR 52 - HA GLN 64 far 0 71 0 - 8.1-10.7 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 8 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HA TYR 52 - QB TYR 352 far 10 100 10 - 1.3-5.7 HD2 PRO 58 - QB TYR 352 far 10 97 10 - 3.8-6.9 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 4.5-7.3 HA ALA 63 - QB TYR 352 far 0 100 0 - 7.3-9.3 HA GLN 64 - QB TYR 352 far 0 85 0 - 8.1-9.9 HA GLN 64 - QB TYR 52 far 0 85 0 - 8.1-10.7 HA ALA 63 - QB TYR 52 far 0 100 0 - 8.5-10.9 Violated in 0 structures by 0.00 A. Peak 92 from c13no.peaks (2.78, 2.78, 39.76 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB TYR 52 + QB TYR 52 OK 100 100 - 100 Peak 93 from c13no.peaks (4.23, 4.23, 55.13 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 53 + HA GLU 53 OK 100 100 - 100 HA ALA 117 + HA ALA 117 OK 96 96 - 100 Peak 94 from c13no.peaks (1.97, 4.23, 55.13 ppm; 3.52 A): 1 out of 19 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 GLN 101 - HA ALA 417 poor 14 72 20 - 1.9-9.2 HB VAL 104 - HA ALA 417 far 7 96 8 - 1.8-6.7 HB2 GLU 53 - HA GLU 353 far 3 100 3 - 3.5-12.0 HG LEU 93 - HA ALA 417 far 0 72 0 - 3.9-9.7 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 4.4-10.7 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 6.1-10.9 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.2-9.5 HB3 PRO 98 - HA ALA 417 far 0 89 0 - 7.0-13.5 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.0-9.7 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.2-9.1 QB ARG 123 - HA GLU 53 far 0 100 0 - 7.5-10.4 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 7.7-20.7 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 7.9-11.8 HG LEU 93 - HA ALA 117 far 0 72 0 - 8.8-13.1 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 9.3-13.8 HB3 GLN 101 - HA ALA 117 far 0 72 0 - 9.5-13.1 HB2 LEU 65 - HA ALA 117 far 0 62 0 - 9.6-12.9 HB3 PRO 98 - HA GLU 353 far 0 92 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 1 out of 7 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.9-3.3 3.3=100 QG GLU 53 - HA GLU 353 far 7 100 8 - 1.6-9.1 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 4.7-8.6 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.3-6.3 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 6.1-10.7 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 6.2-8.9 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 7.6-10.7 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.42 A increased from 3.22 A): 2 out of 8 assignments used, quality = 1.00: * HA GLU 53 + QG GLU 53 OK 100 100 100 100 2.9-3.3 3.3=100 HA THR 56 + QG GLU 53 OK 41 83 50 99 2.3-4.6 3.0/2103=43, 3.2/2078=42, 3.0/2091=42, 4.5/2077=31...(17) HA GLU 53 - QG GLU 353 far 8 100 8 - 1.6-9.1 HA THR 56 - QG GLU 353 far 0 83 0 - 4.5-6.4 HA GLU 60 - QG GLU 53 far 0 97 0 - 5.0-8.2 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 5.2-6.0 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 5.6-9.7 HA GLU 60 - QG GLU 353 far 0 97 0 - 6.2-8.9 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 2.2-2.5 2.5=100 HB2 GLU 53 - QG GLU 353 far 0 100 0 - 3.2-11.4 QB ARG 123 - QG GLU 53 far 0 100 0 - 6.9-9.7 QB ARG 123 - QG GLU 353 far 0 100 0 - 8.9-16.2 HB3 PRO 126 - QG GLU 53 far 0 99 0 - 9.6-21.0 HB3 PRO 98 - QG GLU 353 far 0 92 0 - 9.8-14.9 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 10 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 97 - HA GLU 354 lone 0 89 25 0 1.6-7.6 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 4.4-8.0 QB GLU 99 - HA GLU 354 far 0 63 0 - 4.8-11.3 QB GLU 99 - HA GLU 54 far 0 63 0 - 6.1-9.9 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 6.5-12.2 QB GLU 54 - HA GLU 354 far 0 100 0 - 6.5-9.0 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 7.4-10.8 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.7-9.8 HB2 ARG 103 - HA GLU 54 far 0 78 0 - 9.4-15.7 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 8 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.0-3.0 2188=99, 2192/3.0=42, 2190/2183=27, 2191/2184=14...(10) HG2 PRO 97 - HA GLU 354 far 2 83 3 - 2.0-10.5 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 3.6-7.5 QG GLU 54 - HA GLU 354 far 0 100 0 - 5.1-7.1 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 7.1-11.4 HB VAL 119 - HA GLU 54 far 0 99 0 - 7.5-9.8 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 7.7-8.7 HB VAL 119 - HA GLU 354 far 0 99 0 - 9.1-13.7 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 11 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 HD3 PRO 98 - QB GLU 354 far 5 100 5 - 2.2-10.4 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 3.8-7.8 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 4.9-10.5 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.3-7.5 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 6.4-12.0 HA GLU 54 - QB GLU 354 far 0 100 0 - 6.5-9.0 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 6.8-10.1 QA GLY 128 - QB GLU 54 far 0 99 0 - 8.2-19.6 QA GLY 128 - QB GLU 354 far 0 99 0 - 9.0-24.4 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 103 from c13no.peaks (2.02, 2.02, 30.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 54 + QB GLU 54 OK 100 100 - 100 Peak 104 from c13no.peaks (2.26, 2.02, 30.20 ppm; 2.59 A): 1 out of 8 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 3.3-10.9 QG GLU 54 - QB GLU 354 far 0 100 0 - 4.0-7.2 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 4.1-8.7 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 8.4-12.3 HB VAL 119 - QB GLU 54 far 0 99 0 - 8.4-10.6 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 8.7-10.0 HB VAL 119 - QB GLU 354 far 0 99 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 5.8-10.5 QB ALA 102 - HA ALA 355 far 0 95 0 - 9.9-13.8 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 6 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 - 3.5-4.4 HA THR 56 - QB ALA 55 far 0 68 0 - 3.7-4.1 HB THR 56 - QB ALA 355 far 0 97 0 - 5.6-10.8 HA ALA 55 - QB ALA 355 far 0 100 0 - 5.8-10.5 HA THR 56 - QB ALA 355 far 0 68 0 - 5.9-8.6 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 3.00 A increased from 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB THR 56 + HA THR 56 OK 100 100 100 100 2.4-3.0 112=100, 2.1/704=56, 2119/3.0=36, 2118/3.6=27...(12) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.7 HB THR 56 - HA THR 356 far 0 100 0 - 4.5-9.3 HA ALA 55 - HA THR 356 far 0 97 0 - 5.8-10.8 HA ALA 61 - HA THR 56 far 0 68 0 - 7.0-10.7 HA ALA 61 - HA THR 356 far 0 68 0 - 8.7-12.1 Violated in 1 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 0 100 0 - 4.3-8.2 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.91 A increased from 2.59 A): 1 out of 7 assignments used, quality = 0.99: * HA THR 56 + HB THR 56 OK 99 100 100 99 2.4-3.0 110=92, 704/2.1=53, 3.0/2119=34, 3.6/2118=25...(11) HA GLU 53 - HB THR 356 far 6 83 8 - 2.5-7.0 HA GLU 53 - HB THR 56 far 0 83 0 - 3.5-5.6 HA THR 56 - HB THR 356 far 0 100 0 - 4.5-9.3 HA ALA 55 - HB THR 56 far 0 68 0 - 5.2-5.6 HA ALA 55 - HB THR 356 far 0 68 0 - 6.9-13.1 HA ALA 117 - HB THR 56 far 0 96 0 - 8.9-13.6 Violated in 5 structures by 0.02 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 THR 56 - HB THR 356 far 0 100 0 - 3.8-9.5 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 7 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLU 60 - HA PRO 58 far 14 95 15 - 3.3-7.5 HB2 PRO 58 - HA PRO 358 far 13 100 13 - 3.7-6.7 HG2 GLU 60 - HA PRO 358 far 7 95 8 - 3.1-8.0 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 5.5-9.0 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 5.7-9.5 QG GLN 105 - HA PRO 358 far 0 99 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 2 out of 15 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 58 + HA PRO 358 OK 42 100 43 99 2.5-5.7 8257/1625=35, 123=28, 121/2.3=22, 2.3/118=20...(32) HG3 PRO 97 - HA PRO 358 far 0 71 0 - 4.8-8.9 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 5.5-10.1 HG3 GLN 101 - HA PRO 358 far 0 78 0 - 5.5-9.8 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 5.6-8.4 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 6.0-9.4 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 6.2-8.8 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 6.7-10.1 QG PRO 126 - HA PRO 58 far 0 99 0 - 8.6-19.6 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 8.8-12.2 QB GLU 99 - HA PRO 358 far 0 60 0 - 9.1-12.2 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.2-12.4 HB2 GLU 125 - HA PRO 58 far 0 90 0 - 9.3-19.0 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 2 out of 4 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 + HA PRO 358 OK 54 100 55 99 1.2-5.2 986=28, 2166/3.6=26, 2.3/117=25, 996/3.6=23...(23) HG3 GLU 113 - HA PRO 58 far 0 60 0 - 9.5-13.1 HG2 PRO 98 - HA PRO 358 far 0 99 0 - 9.5-11.4 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 10 100 10 - 3.7-6.7 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): 2 out of 16 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 OK 34 100 35 96 2.4-5.3 124=24, 126/2.3=15, 2.3/122=15, 123/2.3=13...(41) HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 4.0-7.5 HG3 PRO 97 - HB2 PRO 358 far 0 71 0 - 4.1-8.9 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 5.2-7.5 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 5.4-10.1 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.7-9.1 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 5.8-9.9 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 6.3-9.5 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 7.1-10.3 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 8.0-11.6 QB GLN 105 - HB2 PRO 358 far 0 83 0 - 8.3-11.1 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 8.3-11.3 QG PRO 126 - HB2 PRO 58 far 0 99 0 - 8.6-20.1 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 8.7-12.1 HB2 GLU 125 - HB2 PRO 58 far 0 90 0 - 9.1-18.5 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 12 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 36 100 38 96 2.4-5.5 126/1.8=19, 2.3/121=17, 2.3/2135=12, 2154/3.0=12...(37) HB VAL 119 - HB2 PRO 58 far 0 98 0 - 4.1-6.5 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 4.5-9.6 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 5.7-8.8 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.7-9.1 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 8.3-12.8 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 8.5-11.2 HB2 GLN 64 - HB2 PRO 358 far 0 78 0 - 8.9-12.9 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.0-12.5 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 9.4-12.5 HB2 LEU 89 - HB2 PRO 58 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 58 + HB3 PRO 358 OK 39 100 40 97 2.5-5.7 117=24, 2.3/121=21, 118/2.3=17, 3.6/2141=16...(28) Violated in 0 structures by 0.00 A. Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 2 out of 8 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 OK 31 100 33 96 2.4-5.3 121=24, 8262/1620=17, 2.3/126=14, 122/2.3=14...(40) HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 4.1-9.2 HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 5.0-7.9 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 5.1-8.9 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 5.3-9.0 QG GLN 105 - HB3 PRO 358 far 0 99 0 - 7.6-11.2 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 12 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 30 100 33 91 1.5-4.8 122/1.8=15, 2.3/121=14, 2.3/2141=12, 2.3/2143=11...(35) HB VAL 119 - HB3 PRO 58 far 0 98 0 - 4.5-6.4 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 5.2-7.5 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 5.8-9.4 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 6.2-8.3 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 7.6-10.1 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 8.5-12.6 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 8.6-11.7 HB2 LEU 89 - HB3 PRO 358 far 0 100 0 - 8.8-15.0 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 8.9-12.1 HB2 GLN 64 - HB3 PRO 358 far 0 78 0 - 9.1-12.7 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 18 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLN 59 + HA GLN 359 OK 26 100 35 74 2.3-4.2 881/877=20, 130=20, 2211/3.0=13, 2.5/2204=13...(16) HB2 PRO 112 - HA GLN 59 far 0 96 0 - 4.4-7.5 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.2-8.7 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.5-6.3 HB2 GLU 60 - HA GLN 359 far 0 90 0 - 5.9-8.3 QB GLU 67 - HA ARG 346 far 0 52 0 - 5.9-7.6 QB GLU 67 - HA ARG 46 far 0 52 0 - 6.5-10.4 QG GLU 90 - HA ARG 46 far 0 27 0 - 6.6-12.7 QG GLU 90 - HA GLN 359 far 0 57 0 - 7.2-12.2 QB GLU 114 - HA GLN 59 far 0 100 0 - 7.8-8.8 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 8.5-12.3 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 8.5-11.4 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 8.6-12.4 QB GLU 114 - HA GLN 359 far 0 100 0 - 9.0-11.2 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 9.4-12.1 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 9.6-10.6 QG GLU 90 - HA ARG 346 far 0 27 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.93 A increased from 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-4.2 3.7=100 HG2 GLN 59 + HA GLN 359 OK 39 100 48 83 1.6-6.3 2204=29, 1.8/2203=23, 835/3.0=18, 2.5/128=16...(15) HG3 GLN 64 - HA ARG 346 far 0 41 0 - 6.7-12.6 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.1-8.8 HG3 GLN 64 - HA GLN 359 far 0 83 0 - 7.8-10.6 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 8.0-10.3 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.5-11.8 Violated in 1 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 2 out of 12 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HA GLN 59 + QB GLN 359 OK 25 100 35 72 2.3-4.2 128=20, 877/881=20, 2.9/2211=13, 2203/2.5=13...(15) HA PRO 112 - QB GLN 359 far 0 73 0 - 4.7-8.7 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.1-7.9 QA GLY 121 - QB GLN 59 far 0 81 0 - 6.4-7.3 HA LEU 89 - QB GLN 359 far 0 83 0 - 6.4-10.4 QA GLY 127 - QB GLN 59 far 0 96 0 - 6.6-17.7 HA ALA 115 - QB GLN 59 far 0 85 0 - 7.0-8.8 HA GLN 91 - QB GLN 359 far 0 93 0 - 7.6-10.1 HA ALA 115 - QB GLN 359 far 0 85 0 - 7.8-9.7 HA LEU 89 - QB GLN 59 far 0 83 0 - 8.7-10.4 QA GLY 121 - QB GLN 359 far 0 81 0 - 9.3-10.6 Violated in 0 structures by 0.00 A. Peak 131 from c13no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 132 from c13no.peaks (2.50, 2.11, 27.41 ppm; 3.16 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 3.5-6.4 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 5.5-8.7 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 6.6-8.1 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 24 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.4-2.7 3.0=88, 2250/3.0=40, 3.0/135=36, 2249/3.6=25...(13) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 QB GLN 71 - HA GLU 67 far 2 79 3 - 2.9-5.7 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.6-4.1 QB GLN 59 - HA GLU 360 far 0 90 0 - 3.8-5.8 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.7-6.7 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 4.9-7.1 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.0-8.2 QG GLU 53 - HA GLU 360 far 0 65 0 - 6.2-8.9 QB GLN 71 - HA GLU 367 far 0 79 0 - 6.2-8.8 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 6.4-10.4 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.8-8.3 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.1-11.1 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.3-10.4 QG GLU 90 - HA GLU 367 far 0 81 0 - 8.3-12.7 QB GLU 67 - HA GLU 367 far 0 90 0 - 8.5-11.0 QB GLU 85 - HA GLU 67 far 0 91 0 - 8.6-11.8 HG3 PRO 40 - HA GLU 367 far 0 79 0 - 8.6-11.4 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 8.9-12.6 QG GLU 90 - HA GLU 360 far 0 93 0 - 8.9-15.8 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.3-11.6 HB3 GLN 64 - HA GLU 367 far 0 79 0 - 9.7-13.4 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 9.8-12.3 QG GLU 90 - HA GLU 67 far 0 81 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.97: * HG2 GLU 60 + HA GLU 60 OK 97 100 98 99 2.1-3.4 2227=92, 2245/3.0=38, 3.0/134=34, 298/3.0=28...(11) HG2 GLU 60 - HA GLU 360 far 0 100 0 - 5.1-8.3 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 5.1-8.9 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 6.0-13.5 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 6.9-8.3 HG2 GLU 76 - HA GLU 367 far 0 72 0 - 9.8-14.6 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 9.8-12.8 HG2 GLU 76 - HA GLU 67 far 0 72 0 - 9.8-14.7 Violated in 6 structures by 0.06 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 15 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.4-2.7 3.0=96, 3.0/2250=43, 135/3.0=38, 3.6/2249=27...(13) HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA2 GLY 57 - HB2 GLU 60 far 0 92 0 - 3.6-5.9 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 4.7-8.6 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.7-6.7 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 4.9-9.2 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 4.9-7.1 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 6.2-8.9 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 6.4-10.4 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.8-8.3 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 7.6-10.7 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.3-10.4 HA GLU 67 - QB GLU 367 far 0 93 0 - 8.5-11.0 HA3 GLY 39 - QB GLU 367 far 0 91 0 - 9.3-13.1 HA GLU 67 - HB3 GLN 364 far 0 51 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 3.09 A increased from 2.74 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 3.4-9.1 HB2 PRO 58 - HB2 GLU 360 far 0 95 0 - 4.1-8.2 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.5-8.7 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.1-7.6 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 6.3-13.9 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 6.9-13.0 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.7-12.4 HB2 PRO 58 - HB3 GLN 64 far 0 49 0 - 9.7-12.9 HG2 GLU 76 - QB GLU 367 far 0 80 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 139 from c13no.peaks (4.32, 4.32, 55.69 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ALA 61 + HA ALA 61 OK 100 100 - 100 HA GLN 107 + HA GLN 107 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 75 75 - 100 Peak 140 from c13no.peaks (1.89, 4.32, 55.69 ppm; 2.89 A): 1 out of 10 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - HA ALA 361 far 0 100 0 - 4.3-5.6 HG LEU 96 - HA ALA 61 far 0 85 0 - 4.3-8.9 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.8 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.2-9.3 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 6.6-11.1 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.5-8.3 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.5-9.7 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 8.0-14.5 HG LEU 96 - HA ALA 361 far 0 85 0 - 9.0-12.5 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 5 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 61 - QB ALA 361 far 0 100 0 - 4.3-5.6 HB THR 56 - QB ALA 61 far 0 68 0 - 5.1-8.2 HB THR 56 - QB ALA 361 far 0 68 0 - 7.0-9.2 HB2 SER 111 - QB ALA 61 far 0 99 0 - 8.9-11.2 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 12 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 2.9=100 HB2 LEU 62 - HA LEU 362 far 0 100 0 - 3.8-8.2 HG LEU 89 - HA LEU 62 far 0 81 0 - 5.7-9.3 QB LEU 84 - HA LEU 62 far 0 100 0 - 5.9-10.5 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 7.3-9.8 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 7.6-12.4 HB2 LEU 86 - HA LEU 362 far 0 96 0 - 8.7-13.6 QB LEU 84 - HA LEU 362 far 0 100 0 - 9.0-11.9 HG LEU 89 - HA LEU 362 far 0 81 0 - 9.0-13.3 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.4-13.5 HG2 ARG 70 - HA LEU 362 far 0 99 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 8 assignments used, quality = 0.89: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.9 2.9=100 * HG LEU 62 + HA LEU 62 OK 37 100 38 99 2.3-3.8 2.1/779=71, 4.3=50, 884/3.0=34, 150/3.0=30...(18) HG LEU 62 - HA LEU 362 far 13 100 13 - 3.3-6.0 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 4.3-10.5 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.2-9.4 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 7.7-11.4 QB ALA 115 - HA LEU 362 far 0 96 0 - 7.9-10.4 HB3 LEU 93 - HA LEU 45 far 0 54 0 - 8.1-11.3 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 2.5-4.0 3.9=100 QD1 LEU 62 + HA LEU 362 OK 41 100 43 97 2.4-5.8 8300/8202=57, 2269/779=34, 2279/3.7=23, 2.1/147=22...(18) 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 7 assignments used, quality = 0.93: * QD2 LEU 62 + HA LEU 62 OK 90 100 90 100 1.5-2.5 779=100, 2262/8202=33, 888/3.0=28, 904/3.6=26...(29) QD2 LEU 62 + HA LEU 362 OK 30 100 33 91 2.8-5.1 2269/4.0=19, 888/3.0=19, 2278/3.7=17, 2262/8202=15...(25) HB3 ARG 44 - HA LEU 45 far 2 79 3 - 3.7-4.8 HB3 ARG 44 - HA LEU 62 far 0 98 0 - 7.3-12.5 HB3 ARG 44 - HA LEU 345 far 0 79 0 - 8.6-15.2 QD1 LEU 73 - HA LEU 362 far 0 100 0 - 9.6-13.6 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 10.0-13.2 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 19 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-3.0 2.9=100 HA GLU 113 - HB2 LEU 62 poor 16 89 30 59 3.0-5.4 3837/3.1=20, 769/1.8=12, ~1275=11, ~1274=10...(9) HA2 GLY 94 - HB2 LEU 362 far 4 73 5 - 2.6-7.6 HA LEU 62 - HB2 LEU 362 far 3 100 3 - 3.8-8.2 HA LEU 93 - HB2 LEU 362 far 2 60 3 - 3.4-8.5 HA3 GLY 94 - HB2 LEU 362 far 0 99 0 - 4.1-8.9 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 4.8-8.4 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 5.8-9.1 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 6.0-12.1 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 6.6-9.7 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 6.7-10.3 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 8.2-11.3 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 8.2-12.4 HA LEU 84 - HB2 LEU 362 far 0 87 0 - 8.5-15.8 HA2 GLY 94 - HB2 LEU 45 far 0 73 0 - 8.5-12.2 HA ARG 66 - HB2 LEU 45 far 0 84 0 - 8.9-13.1 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 9.3-13.2 HA3 GLY 94 - HB2 LEU 45 far 0 99 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 96 100 100 96 2.2-2.9 3.0=90, 884/883=22, ~779=17, ~147=13...(8) HB3 LEU 93 - HB2 LEU 362 far 2 73 3 - 2.2-10.2 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.0-8.6 HG LEU 62 - HB2 LEU 362 far 0 100 0 - 5.1-7.4 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 5.9-9.2 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 8.2-11.1 HB3 LEU 93 - HB2 LEU 45 far 0 73 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.6 3.1=100 QD1 LEU 62 - HB2 LEU 362 poor 19 100 20 93 2.8-5.7 2269/3.1=30, 2279/3.0=22, 2.1/152=17, 889/883=16...(20) 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 5 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 34 100 35 98 2.7-4.9 8214/2198=50, 8218/838=33, 2269/3.1=31, 2278/3.0=26...(23) HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.2-5.8 HB3 ARG 44 - HB2 LEU 62 far 0 98 0 - 9.0-15.1 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 0 100 0 - 5.9-7.8 QB ALA 117 - HA ALA 63 far 0 65 0 - 7.0-8.7 HG3 ARG 70 - HA ALA 363 far 0 81 0 - 7.1-11.7 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 17 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 poor 15 55 53 51 1.7-3.1 2062=39, 577/2.9=16, 3872/3.6=4 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.6-4.2 HA GLN 64 - QB ALA 363 far 0 85 0 - 4.8-7.0 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 4.8-8.1 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 5.8-10.3 HA GLU 114 - QB ALA 417 far 0 55 0 - 5.8-9.0 HA TYR 52 - QB ALA 363 far 0 100 0 - 5.8-7.9 HA ALA 63 - QB ALA 363 far 0 100 0 - 5.9-7.8 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.0-9.0 HA ALA 63 - QB ALA 117 far 0 64 0 - 7.0-8.7 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 7.7-9.0 HA GLU 114 - QB ALA 63 far 0 93 0 - 7.7-10.2 HA GLU 85 - QB ALA 363 far 0 63 0 - 8.1-11.2 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 8.6-11.0 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.4-11.6 HA TYR 52 - QB ALA 117 far 0 64 0 - 9.8-12.7 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 13 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 poor 13 60 40 56 1.9-4.4 1.8/2454=37, 2453=22, 2.5/2466=11 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.5-7.7 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 6.8-11.2 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 6.9-10.8 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.9-8.6 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.9-9.7 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.0-10.1 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 7.3-9.8 QG GLU 54 - HA TYR 352 far 0 53 0 - 7.6-9.3 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 8.1-11.4 HG3 GLU 67 - HA GLN 364 far 0 60 0 - 8.1-11.0 HB VAL 119 - HA TYR 52 far 0 62 0 - 8.7-11.3 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 8 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-3.7 3.7=100 HA ARG 44 - HA GLN 364 far 0 99 0 - 5.7-7.7 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.4-8.4 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 6.5-10.9 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 6.9-8.6 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 7.2-11.4 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 7.5-10.2 HA ARG 44 - HA GLN 64 far 0 99 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA PHE 50 + HB2 GLN 64 OK 23 81 38 78 1.7-6.1 3.7/275=39, 3.6/786=30, 394/4.6=26, 5.6/264=25 HA PHE 50 - HB2 GLN 364 far 0 81 0 - 4.9-8.3 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 5.1-9.2 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.1-6.5 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.9-9.7 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 7.3-9.8 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 GLN 64 - HB2 GLN 364 far 0 100 0 - 7.0-11.7 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 7.6-10.8 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 7.7-10.3 HA ARG 44 - HB2 GLN 364 far 0 99 0 - 8.5-10.2 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 6 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.0-7.9 HB2 LEU 65 - HA LEU 365 far 0 100 0 - 7.8-11.0 HB3 GLU 81 - HA LEU 65 far 0 99 0 - 8.7-17.4 HB2 ARG 74 - HA LEU 65 far 0 71 0 - 9.0-14.3 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.7-13.4 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 2.2-2.9 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 8.0-11.1 HB3 LEU 65 - HA LEU 365 far 0 100 0 - 8.0-10.3 HB3 LEU 93 - HA LEU 65 far 0 83 0 - 8.2-13.8 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 9.6-13.0 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 8 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.1-3.4 3.7=100 QD2 LEU 68 - HA LEU 65 far 5 98 5 - 4.0-5.9 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 4.6-8.5 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 5.4-9.3 HG LEU 65 - HA LEU 365 far 0 100 0 - 6.3-10.5 QD2 LEU 68 - HA LEU 365 far 0 98 0 - 9.1-12.1 Violated in 6 structures by 0.05 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 4.21 A increased from 3.74 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.1-3.9 4.0=100 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 4.9-7.5 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 5.5-8.2 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 5.5-9.5 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 6.8-9.3 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 7.3-10.3 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 7.5-9.3 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 8.1-11.4 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 9.3-12.6 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 6 assignments used, quality = 0.97: * QD2 LEU 65 + HA LEU 65 OK 97 100 98 100 1.7-3.4 793=96, 937/3.0=49, 947/3.6=30, ~936=28...(16) HG2 ARG 44 - HA LEU 65 far 15 99 15 - 3.0-9.0 QD2 LEU 65 - HA LEU 365 far 0 100 0 - 5.4-7.5 HG2 ARG 44 - HA LEU 365 far 0 99 0 - 6.6-10.9 Violated in 3 structures by 0.03 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 2 87 3 - 4.8-7.7 HA LEU 65 - HB2 LEU 365 far 0 100 0 - 7.8-11.0 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 8.9-12.6 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.8-12.0 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 9 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.5-9.1 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 6.6-11.5 HB3 LEU 65 - HB2 LEU 365 far 0 100 0 - 7.2-10.5 HB3 LEU 86 - HB2 LEU 365 far 0 97 0 - 7.9-12.3 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 9.1-12.4 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 87 - HB2 LEU 365 far 2 76 3 - 3.7-9.2 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 4.6-8.4 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 5.7-7.9 HG LEU 65 - HB2 LEU 365 far 0 100 0 - 6.2-10.7 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 12 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 65 - HB2 LEU 365 far 3 100 3 - 4.1-7.8 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 4.3-9.5 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 5.3-8.0 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.3-8.1 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.6-10.1 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 6.7-9.8 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 9.3-11.6 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.7-13.0 QD2 LEU 45 - HB2 LEU 365 far 0 73 0 - 9.9-13.1 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 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 12 99 13 - 3.3-10.8 QD2 LEU 65 - HB2 LEU 365 far 0 100 0 - 4.8-7.8 HG2 ARG 44 - HB2 LEU 365 far 0 99 0 - 8.7-13.0 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 2.2-2.9 3.0=100 HA LEU 89 - HB3 LEU 65 far 2 87 3 - 4.5-7.8 HA LEU 65 - HB3 LEU 365 far 0 100 0 - 8.0-10.3 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 8.9-11.8 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 8 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 - 6.8-10.3 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 7.1-15.9 HB2 LEU 65 - HB3 LEU 365 far 0 100 0 - 7.2-10.5 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 8.3-11.6 HB2 ARG 74 - HB3 LEU 65 far 0 71 0 - 8.5-13.9 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 9.8-13.2 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 9.8-12.6 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 8 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 365 far 2 76 3 - 4.3-8.0 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 4.7-7.1 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.0-8.0 HG LEU 65 - HB3 LEU 365 far 0 100 0 - 6.2-10.3 QD2 LEU 68 - HB3 LEU 365 far 0 98 0 - 9.2-13.1 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 11 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 65 - HB3 LEU 365 far 3 100 3 - 4.1-7.7 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 4.4-6.6 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 5.0-8.4 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 5.6-9.3 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.2-9.0 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 6.6-10.0 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 8.7-11.9 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.1 3.1=100 HG2 ARG 44 - HB3 LEU 65 lone 4 99 23 17 3.2-10.5 303/302=9, 319/315=9 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 4.6-7.7 HG2 ARG 44 - HB3 LEU 365 far 0 99 0 - 8.2-12.5 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 13 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 366 far 0 76 0 - 4.0-9.5 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 4.3-8.9 QB ARG 66 - HA ARG 366 far 0 100 0 - 4.4-6.6 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 5.4-7.9 HG LEU 96 - HA GLU 413 far 0 50 0 - 5.9-12.7 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 6.1-11.5 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 6.5-9.9 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.8-7.9 QB ARG 66 - HA GLU 113 far 0 58 0 - 7.1-9.8 HG LEU 96 - HA GLU 113 far 0 50 0 - 7.9-13.8 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 8.5-13.2 QB ARG 66 - HA GLU 413 far 0 58 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 16 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-3.4 3.4=100 QG ARG 66 - HA ARG 366 far 5 100 5 - 3.7-6.8 QG ARG 74 - HA ARG 66 far 0 100 0 - 4.9-8.2 QG ARG 48 - HA ARG 366 far 0 65 0 - 5.4-9.4 QB ALA 95 - HA GLU 413 far 0 40 0 - 5.6-10.6 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.4-8.5 QG ARG 66 - HA GLU 113 far 0 58 0 - 6.4-9.7 QB ALA 95 - HA GLU 113 far 0 40 0 - 6.9-11.0 QG ARG 74 - HA ARG 366 far 0 100 0 - 7.6-13.5 QB ALA 43 - HA ARG 366 far 0 87 0 - 8.0-9.8 QB ALA 95 - HA ARG 66 far 0 81 0 - 8.2-10.6 QG ARG 48 - HA ARG 66 far 0 65 0 - 9.2-13.0 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.3-11.5 QG ARG 66 - HA GLU 413 far 0 58 0 - 9.7-12.9 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 11 assignments used, quality = 0.95: * HD2 ARG 66 + HA ARG 66 OK 95 100 95 100 2.8-4.7 5.3=70, 3150/8234=53, 1.8/1292=52, 2441/3.0=52...(12) HA CYS 69 - HA ARG 66 poor 20 65 30 - 4.2-6.2 HD2 ARG 66 - HA ARG 366 poor 18 100 35 52 3.5-8.6 2360/6.3=11, 1290=11, 1.8/1292=10, 2441/2.9=10...(8) HB2 PHE 92 - HA GLU 413 poor 5 50 43 23 2.5-6.2 2.4/107=8, 4.4/112=4, 2277/8304=3, 1.8/1292=2...(8) HB2 PHE 92 - HA GLU 113 far 1 50 3 - 4.6-9.2 HA CYS 69 - HA ARG 366 far 0 65 0 - 5.4-7.6 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 6.1-9.2 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.7-10.9 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 9.3-12.8 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 9.5-11.8 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 9.8-13.7 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 11 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA LEU 62 - QB ARG 66 far 6 85 8 - 2.9-5.7 HA ARG 66 - QB ARG 366 far 0 100 0 - 4.4-6.6 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 5.5-8.2 HA LYS 80 - QB ARG 66 far 0 97 0 - 5.6-9.7 HA LEU 62 - QB ARG 366 far 0 85 0 - 6.2-8.4 HA GLU 113 - QB ARG 66 far 0 100 0 - 7.1-9.8 HA GLU 113 - QB ARG 366 far 0 100 0 - 8.9-11.3 HA LYS 80 - QB ARG 366 far 0 97 0 - 9.3-11.9 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 9.5-12.3 HA3 GLY 94 - QB ARG 366 far 0 96 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 13 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 - 4.6-7.8 QG ARG 48 - QB ARG 366 far 0 65 0 - 4.6-8.6 QG ARG 74 - QB ARG 66 far 0 100 0 - 4.8-8.0 QB ALA 43 - QB ARG 366 far 0 87 0 - 5.9-8.1 QG ARG 74 - QB ARG 366 far 0 100 0 - 6.0-10.6 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.0-9.4 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.2-9.1 QB ALA 95 - QB ARG 366 far 0 81 0 - 7.3-10.2 QG ARG 48 - QB ARG 66 far 0 65 0 - 9.7-12.5 HG LEU 45 - QB ARG 366 far 0 73 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.2 3.2=100 HA CYS 69 - QB ARG 366 far 7 65 10 - 2.8-6.5 HD2 ARG 66 - QB ARG 366 far 0 100 0 - 4.5-9.8 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.5-7.4 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.4-9.7 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 7.2-11.0 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 7.2-10.3 HB2 CYS 49 - QB ARG 366 far 0 99 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 4.15 A increased from 3.32 A): 2 out of 12 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.6-4.0 4.1=100 HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 2.8-3.8 3.7=100 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 5.1-8.9 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 5.2-8.6 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 6.9-8.3 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.1-11.1 HG2 GLU 67 - HA GLU 367 far 0 100 0 - 8.8-12.9 HG2 GLN 101 - HA GLU 60 far 0 91 0 - 9.2-14.2 HG2 GLU 67 - HA GLU 360 far 0 91 0 - 9.6-13.3 HG2 GLU 76 - HA GLU 367 far 0 95 0 - 9.8-14.6 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 9.8-12.8 HG2 GLU 76 - HA GLU 67 far 0 95 0 - 9.8-14.7 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 20 assignments used, quality = 0.97: * HG3 GLU 67 + HA GLU 67 OK 97 100 98 99 2.8-3.7 1364=85, 2468/3.0=53, ~950=36, ~2472=35...(9) HB2 GLN 64 - HA GLU 60 far 1 49 3 - 3.4-6.9 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 6.0-9.8 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 6.7-10.8 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 6.8-10.4 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.0-8.2 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 7.1-8.7 HG2 PRO 40 - HA GLU 367 far 0 95 0 - 7.8-11.1 HG3 GLU 67 - HA GLU 367 far 0 100 0 - 8.3-11.2 HB VAL 119 - HA GLU 60 far 0 78 0 - 8.5-12.1 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 8.6-16.2 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 8.9-10.7 HB2 GLN 64 - HA GLU 367 far 0 60 0 - 8.9-12.2 HB2 LEU 89 - HA GLU 67 far 0 96 0 - 9.0-14.0 HG3 GLU 76 - HA GLU 367 far 0 57 0 - 9.0-15.2 HB VAL 119 - HA GLU 360 far 0 78 0 - 9.4-13.6 HG3 GLU 67 - HA GLU 360 far 0 91 0 - 9.4-13.5 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 9.5-13.3 QG GLU 54 - HA GLU 360 far 0 86 0 - 9.5-11.6 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 9.6-14.8 Violated in 2 structures by 0.03 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 9 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 71 - HA LEU 68 poor 19 78 48 51 2.4-4.4 3.1/2516=30, 2.5/2488=30 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.4-8.1 QG GLU 90 - HA LEU 68 far 0 76 0 - 7.2-13.5 QG GLU 90 - HA LEU 368 far 0 76 0 - 8.8-13.9 HB3 GLN 64 - HA LEU 368 far 0 78 0 - 9.2-13.6 HB2 LEU 68 - HA LEU 368 far 0 100 0 - 9.4-13.3 HB VAL 77 - HA LEU 68 far 0 60 0 - 9.8-15.6 QB GLN 71 - HA LEU 368 far 0 78 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 5 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 41 - HA LEU 68 far 0 96 0 - 4.9-12.2 HB2 GLU 41 - HA LEU 368 far 0 96 0 - 7.1-10.1 QG PRO 38 - HA LEU 68 far 0 99 0 - 7.7-13.3 HB2 GLU 81 - HA LEU 68 far 0 68 0 - 8.5-17.0 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 4 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.6-4.0 3.9=97, 2.1/809=91, 971/2.9=61, 2515/3.6=42...(12) QD1 LEU 68 - HA LEU 368 far 0 100 0 - 8.9-12.0 Violated in 2 structures by 0.01 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 68 + HA LEU 68 OK 100 100 100 100 1.6-2.2 809=100, 2.1/195=49, 970/2.9=46, 2535/3.6=28...(13) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.5-9.5 QD2 LEU 68 - HA LEU 368 far 0 100 0 - 9.6-12.6 Violated in 1 structures by 0.01 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 28 83 38 89 2.5-7.4 1582/3.1=56, ~2504=50, ~1633=38, 800/1.8=18...(6) HA ALA 42 - HB2 LEU 68 far 0 99 0 - 7.1-9.6 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 9.3-14.5 HA LEU 68 - HB2 LEU 368 far 0 100 0 - 9.4-13.3 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 41 - HB2 LEU 68 far 0 96 0 - 4.6-10.8 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.6-13.6 HG LEU 68 - HB2 LEU 368 far 0 100 0 - 9.3-14.3 HB2 GLU 41 - HB2 LEU 368 far 0 96 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-2.9 3.1=100 QD1 LEU 68 - HB2 LEU 368 far 0 100 0 - 7.7-10.7 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 6 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.1-3.1 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.7-8.5 QD2 LEU 68 - HB2 LEU 368 far 0 100 0 - 7.7-11.3 HG LEU 65 - HB2 LEU 368 far 0 98 0 - 8.5-13.9 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): 2 out of 7 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 OK 33 99 75 44 1.1-4.2 209/3.0=11, ~1804=11, ~1826=8, 1799/6.1=5...(9) HD3 ARG 44 - HA CYS 369 far 0 99 0 - 4.7-9.6 HB2 CYS 69 - HA CYS 369 far 0 100 0 - 5.5-9.6 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.0-11.3 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.6-11.9 HG2 MET 83 - HA CYS 369 far 0 99 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 5 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 CYS 69 - HA CYS 369 far 0 100 0 - 5.2-9.1 HG3 GLN 64 - HA CYS 369 far 0 68 0 - 7.1-13.3 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 9.9-12.9 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.9-14.4 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 5 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 369 lone 1 65 43 5 1.8-6.0 5.3/2546=2 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 4.8-7.7 HA CYS 69 - HB2 CYS 369 far 0 100 0 - 5.5-9.6 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HB2 CYS 369 far 0 100 0 - 3.9-7.7 HG3 GLN 64 - HB2 CYS 369 far 0 68 0 - 5.8-12.5 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 8.8-13.1 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 9.5-12.3 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 9.7-12.3 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 5 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 2 65 3 - 4.0-8.4 HD2 ARG 66 - HB3 CYS 369 lone 1 65 38 4 2.2-6.1 5.3/2541=2, 205/1.8=1 HA CYS 69 - HB3 CYS 369 far 0 100 0 - 5.2-9.1 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 10.0-11.9 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 7 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 poor 20 99 43 47 0.7-4.8 312/311=13, 203/3.0=11, ~1804=10, ~1826=7...(10) HB2 CYS 69 - HB3 CYS 369 far 0 100 0 - 3.9-7.7 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 4.8-9.0 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.0-11.6 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 8.0-14.8 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 9.4-11.2 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 8 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 QG PRO 75 - HA ARG 70 far 7 99 8 - 3.1-5.9 QB ARG 70 - HA ARG 370 far 0 100 0 - 4.2-7.4 QB GLU 76 - HA ARG 70 far 0 96 0 - 5.0-10.2 QG PRO 75 - HA ARG 370 far 0 99 0 - 5.9-9.9 QB GLU 76 - HA ARG 370 far 0 96 0 - 6.2-11.2 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.3-10.8 QB GLN 82 - HA ARG 370 far 0 83 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.98: * HG3 ARG 70 + HA ARG 70 OK 97 100 98 100 2.5-3.6 3.9=83, 1.8/1195=73, 3.0/214=55, ~2581=50...(15) ?HB3 LEU 73 + HA ARG 70 OK 24 59 68 62 2.2-4.1 997/314=61 ?HB3 LEU 73 - HA ARG 370 poor 12 59 20 - 3.3-6.0 HG3 ARG 70 - HA ARG 370 far 0 100 0 - 5.8-9.1 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 6.2-9.6 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 6.5-10.7 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.4-8.3 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 7.8-10.7 QB ALA 63 - HA ARG 370 far 0 81 0 - 8.7-10.9 HB3 ARG 78 - HA ARG 370 far 0 100 0 - 8.9-13.6 Violated in 1 structures by 0.01 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 1 out of 5 assignments used, quality = 0.57: * HD2 ARG 70 + HA ARG 70 OK 57 100 58 100 1.3-4.6 3.0/1195=57, 3.0/213=46, 1.8/1188=40, 2599/3.0=39...(15) HA LEU 73 - HA ARG 370 far 10 99 10 - 2.8-6.4 HA LEU 73 - HA ARG 70 far 0 99 0 - 4.5-6.0 HD2 ARG 70 - HA ARG 370 far 0 100 0 - 5.6-9.7 QD ARG 46 - HA ARG 70 far 0 68 0 - 9.5-12.2 Violated in 20 structures by 0.65 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 2.1-2.4 2.5=100 HA ARG 70 - QB ARG 370 far 0 100 0 - 4.2-7.4 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 15 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 ARG 44 - QB ARG 370 far 2 68 3 - 3.6-7.6 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 5.6-7.9 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 5.6-9.4 HG3 ARG 70 - QB ARG 370 far 0 100 0 - 6.1-9.9 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.4-10.1 QB ALA 63 - QB ARG 370 far 0 81 0 - 7.8-10.2 HB3 LEU 68 - QB ARG 370 far 0 95 0 - 7.9-10.1 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 7.9-13.6 QB ALA 63 - QB ARG 70 far 0 81 0 - 8.3-10.6 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 9.7-13.1 QB ALA 63 - HB2 GLU 353 far 0 64 0 - 9.9-12.5 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 9.9-12.8 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 13 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 85 - HA GLN 82 poor 9 45 20 - 2.7-4.8 QB GLU 85 - HA GLN 382 far 0 45 0 - 4.0-9.8 QB GLU 67 - HA GLN 71 far 0 85 0 - 5.0-7.9 QG GLU 90 - HA GLN 382 far 0 59 0 - 6.0-13.3 HG3 MET 83 - HA GLN 82 far 0 56 0 - 6.2-7.4 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.0-8.7 HG3 MET 83 - HA GLN 382 far 0 56 0 - 7.3-9.8 QG GLU 90 - HA GLN 82 far 0 59 0 - 7.7-12.7 QB GLU 67 - HA GLN 371 far 0 85 0 - 7.9-11.5 HG3 MET 83 - HA GLN 71 far 0 98 0 - 8.4-11.4 QB GLU 85 - HA GLN 71 far 0 87 0 - 9.6-13.3 QB GLU 67 - HA GLN 82 far 0 44 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.81 A increased from 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.6-3.6 1355=100, 271/2.9=65, 1.8/1348=48, ~272=38...(8) HA ARG 44 - HA GLN 71 far 0 65 0 - 5.1-9.2 HA ARG 44 - HA GLN 371 far 0 65 0 - 8.8-11.5 Violated in 4 structures by 0.01 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 13 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 4.3-6.1 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 6.4-12.2 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 6.4-10.7 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 6.8-11.5 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 6.8-11.5 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 7.1-10.1 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 7.2-9.9 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.3-11.0 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 7.6-12.9 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 7.8-12.0 HD2 PRO 75 - QB GLN 371 far 0 81 0 - 8.2-11.9 HB3 SER 79 - QB GLN 71 far 0 87 0 - 9.0-13.1 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 10 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 2.2-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 2 65 3 - 2.5-7.4 HA ARG 44 - QB GLN 371 far 0 65 0 - 6.5-9.8 HA ARG 44 - HB3 GLN 364 far 0 54 0 - 7.2-10.2 HG2 GLN 64 - HB3 GLN 364 far 0 70 0 - 7.4-12.7 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 7.6-11.1 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.0-10.3 HG2 GLN 71 - QB GLN 371 far 0 100 0 - 9.5-12.2 HG2 GLN 64 - QB GLN 71 far 0 83 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 7 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.4-2.7 3.0=100 QB PRO 40 + HA TRP 72 OK 23 65 73 49 2.2-4.8 220/4.6=27, 230/3.0=15, ~10=10, 251/6.4=8 HA ARG 44 - HA TRP 72 far 0 57 0 - 5.5-9.0 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 5.9-12.8 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 8.3-13.2 QB PRO 40 - HA TRP 372 far 0 65 0 - 8.6-10.8 HA ARG 44 - HA TRP 372 far 0 57 0 - 9.9-15.1 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 2.2-2.4 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 8 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 32 65 98 49 1.7-3.0 220/3.9=29, ~10=12, 227/3.0=10, 251/5.3=10 HA ARG 44 - HB2 TRP 72 far 1 57 3 - 3.7-8.1 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 5.5-13.6 HA ARG 44 - HB2 TRP 372 far 0 57 0 - 7.6-13.5 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.7-11.9 QB PRO 40 - HB2 TRP 372 far 0 65 0 - 9.1-12.0 HB3 TRP 72 - HB2 TRP 372 far 0 100 0 - 9.9-12.7 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 2.4-2.7 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 2 assignments used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 TRP 72 - HB3 TRP 372 far 0 100 0 - 9.9-12.7 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 2.2-3.0 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 87 92 100 94 2.3-2.9 239=43, 752/3.0=43, 998/3.6=35, 1910/4.3=29...(8) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 4.9-8.9 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 4 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.7 4.3=93, 3.0/2650=65, 2.1/1922=62, 1936/3.0=53...(37) ?HB3 LEU 73 + HA LEU 73 OK 96 98 100 98 2.3-2.9 754/3.0=73, 2634/6.1=39, 2636/6.1=39, 1931/4.1=37...(8) HG LEU 73 - HA LEU 373 far 0 100 0 - 5.6-8.2 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 3 out of 6 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 1.9-4.0 4.1=100 QD1 LEU 73 + HA LEU 373 OK 37 100 48 78 3.2-5.8 1930/4.0=26, 1895/3.0=22, 1915/3.6=19, 1920/3.0=17...(9) ?HB3 LEU 73 + HA LEU 73 OK 27 39 100 68 2.3-2.9 755/3.0=31, 283/6.3=15, 210/8.0=12, 1777/4.1=11...(9) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.9-10.7 HB3 ARG 44 - HA LEU 373 far 0 93 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.09 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 2.0-4.1 4.1=100 QD2 LEU 73 - HA LEU 373 far 2 99 3 - 4.2-7.8 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 88 92 100 96 2.3-2.9 235=46, 3.0/752=44, 3.6/998=37, 4.3/1910=31...(8) HD2 ARG 70 -?HB3 LEU 73 poor 10 89 23 50 3.3-7.1 2606/998=28, 214/1905=26, 1783/243=6 HD2 ARG 70 - HB2 LEU 73 far 10 99 10 - 3.5-8.7 HD2 ARG 70 - HB2 LEU 373 far 7 99 8 - 4.5-9.6 HD2 ARG 70 -?HB3 LEU 373 far 2 89 3 - 4.6-8.4 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 4.9-8.9 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 2.2-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 94 98 100 96 1.8-1.8 754/4.0=61, 1931/3.1=41, 236/2.9=39, 8277/3.1=29...(8) HG LEU 73 +?HB3 LEU 73 OK 84 92 100 92 2.4-3.0 1910=38, 2.1/243=31, 2.1/1920=31, 1936/752=30...(9) HG LEU 73 - HB2 LEU 373 far 15 100 15 - 3.2-7.4 ?HB3 LEU 73 - HB2 LEU 373 far 2 98 3 - 3.9-8.1 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 5 out of 10 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 86 92 100 93 1.9-3.2 2.1/1910=35, 1920=32, 2.1/243=32, 4.1/235=32...(10) QD1 LEU 73 + HB2 LEU 373 OK 74 100 80 93 1.6-4.5 1930/3.1=28, 1895/1.8=24, 1920=22, 1915/3.0=19...(23) ?HB3 LEU 73 + HB2 LEU 73 OK 24 39 100 60 1.8-1.8 755/4.0=25, 237/2.9=13, 1777/3.1=11, 283/7.1=10...(8) QD1 LEU 73 +?HB3 LEU 373 OK 20 92 70 31 2.6-4.5 1929/998=9, 1915/1910=8, 237/235=7, 1920=5...(6) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 6.7-9.8 HB3 ARG 44 - HB2 LEU 373 far 0 93 0 - 8.1-12.8 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 1.9-3.2 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 83 89 100 93 1.9-2.9 2.1/1910=38, 4.1/235=35, 1789/752=35, 2.1/1920=32...(10) QD2 LEU 73 + HB2 LEU 373 OK 38 99 43 91 1.8-6.6 1930/3.1=31, 2.1/1920=20, ~1930=19, ~1895=18...(22) QD2 LEU 73 -?HB3 LEU 373 poor 7 89 28 27 2.8-6.1 1930/1920=13, 2.1/242=6, 1790/998=5, 1909/1910=5 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 4 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB PRO 75 - HA PRO 375 far 0 100 0 - 6.0-9.3 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 8.1-13.2 HG3 PRO 40 - HA PRO 375 far 0 78 0 - 8.7-14.6 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 10 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 - HA PRO 375 far 0 100 0 - 4.4-10.5 QB ARG 70 - HA PRO 75 far 0 99 0 - 4.9-7.1 QB GLU 76 - HA PRO 75 far 0 100 0 - 4.9-5.6 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 6.2-9.5 QB GLN 82 - HA PRO 75 far 0 96 0 - 6.4-10.8 QG PRO 75 - HA PRO 375 far 0 100 0 - 6.4-8.1 QB GLN 82 - HA PRO 375 far 0 96 0 - 7.8-14.5 QB ARG 70 - HA PRO 375 far 0 99 0 - 8.1-12.0 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 8.8-14.8 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 75 - QB PRO 375 far 0 100 0 - 6.0-9.3 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 375 far 2 100 3 - 2.0-8.2 QB GLU 76 - QB PRO 75 far 0 100 0 - 3.3-4.7 QB ARG 70 - QB PRO 75 far 0 99 0 - 3.3-6.6 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 4.1-9.1 QG PRO 75 - QB PRO 375 far 0 100 0 - 4.6-8.5 QB GLN 82 - QB PRO 375 far 0 96 0 - 5.6-12.8 QB ARG 70 - QB PRO 375 far 0 99 0 - 7.1-10.2 QB GLN 82 - QB PRO 75 far 0 96 0 - 7.2-10.9 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 9.8-14.5 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 9 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 376 far 0 100 0 - 3.9-7.5 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.1-4.5 QB GLU 76 - HA GLU 376 far 0 100 0 - 5.4-11.1 QB ARG 70 - HA GLU 76 far 0 96 0 - 6.6-10.8 QB ARG 70 - HA GLU 376 far 0 96 0 - 7.0-10.3 QB GLN 82 - HA GLU 376 far 0 99 0 - 9.2-17.7 QB GLN 82 - HA GLU 76 far 0 99 0 - 9.4-14.0 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 9.6-13.3 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 6 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 5.0-12.4 HA GLU 76 - QB GLU 376 far 0 100 0 - 5.4-11.1 HA GLU 67 - QB GLU 376 far 0 85 0 - 7.6-14.5 HA GLU 67 - QB GLU 76 far 0 85 0 - 8.0-13.8 HA3 GLY 39 - QB GLU 376 far 0 87 0 - 8.8-14.2 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 5 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 6.5-9.6 HB VAL 77 - HA VAL 377 far 0 100 0 - 6.6-11.3 HG3 GLU 81 - HA VAL 377 far 0 60 0 - 7.8-15.6 HB2 MET 83 - HA VAL 377 far 0 60 0 - 8.5-13.0 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 7 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.7 672=100, 2763/2.9=37, 2764/3.6=29, ~1737=18...(11) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.0-3.2 3.2=84, 2.1/672=63, 1737/2.9=31, 1738/3.6=26...(13) QG1 VAL 77 - HA VAL 377 far 0 100 0 - 5.1-8.5 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 5.9-10.4 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 8.4-12.4 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 7 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.0-3.2 3.2=84, 2.1/672=63, 1737/2.9=35, 1738/3.6=30...(14) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.7 672=89, 2763/2.9=33, 2764/3.6=26, ~1737=18...(11) QG1 VAL 77 - HA VAL 377 far 0 89 0 - 5.1-8.5 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 5.9-10.4 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 8.4-12.4 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 6 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HA SER 79 - HB VAL 377 far 0 83 0 - 5.3-11.1 HB2 SER 79 - HB VAL 377 far 0 83 0 - 6.2-13.0 HA VAL 77 - HB VAL 377 far 0 100 0 - 6.6-11.3 HA SER 79 - HB VAL 77 far 0 83 0 - 6.7-9.0 HB2 SER 79 - HB VAL 77 far 0 83 0 - 7.1-10.4 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 8 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 far 0 100 0 - 4.1-7.5 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 5.8-9.9 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 6.0-11.7 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 8.7-13.2 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 8 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 far 0 89 0 - 4.1-7.5 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.8-9.9 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 6.0-11.7 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 8.7-13.2 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 3 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 ARG 78 - HA ARG 378 far 0 100 0 - 9.5-14.8 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 96 100 98 98 2.3-3.6 3.8=82, 2830/3.6=35, 3.0/273=31, ~2831=26...(11) QE MET 83 + HA ARG 78 OK 84 100 85 99 3.1-4.2 1645/3.0=68, 1025/2.9=50, 1034/3.6=30, 277/3.0=24...(19) QD LYS 80 - HA ARG 78 far 0 65 0 - 4.5-8.1 QD LYS 80 - HA ARG 378 far 0 65 0 - 5.2-9.9 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 6.4-9.0 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 7.2-14.9 QB LEU 84 - HA ARG 378 far 0 95 0 - 7.5-12.1 QE MET 83 - HA ARG 378 far 0 100 0 - 8.4-11.8 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.0-11.2 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 9.0-13.8 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 5.14 A increased from 4.84 A): 1 out of 4 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-5.0 5.4=86, 2835/2.9=63, 2839/3.6=57, 3.0/272=49...(10) HE2 LYS 80 - HA ARG 78 poor 20 87 23 - 4.6-7.8 HE2 LYS 80 - HA ARG 378 far 0 87 0 - 6.2-12.1 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 8.0-15.5 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 3 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 4.0-5.5 5.4=100 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 7.6-14.2 HB3 TRP 72 - HA ARG 78 far 0 98 0 - 9.1-13.4 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 2 assignments used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.6 3.0=100 HA ARG 78 - HB2 ARG 378 far 0 100 0 - 9.5-14.8 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 13 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 97 100 98 100 1.9-4.1 1645/1.8=97, 1025/4.1=44, 1642/3.5=42, 3.3/2780=33...(19) QD LYS 80 - HB2 ARG 378 far 5 65 8 - 3.9-8.7 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 5.2-9.6 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.4-8.3 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 6.0-11.2 QE MET 83 - HB2 ARG 378 far 0 100 0 - 7.0-11.4 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.0-10.7 HG2 ARG 78 - HB2 ARG 378 far 0 100 0 - 8.1-15.8 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.9-14.3 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 9.4-14.8 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 10.0-13.5 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 4 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.0-3.9 3.5=100 HE2 LYS 80 - HB2 ARG 378 far 7 87 8 - 4.0-10.4 HE2 LYS 80 - HB2 ARG 78 far 7 87 8 - 5.3-8.3 HD2 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.1-15.7 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 3 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.9 3.5=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 6.9-13.8 HD3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.1-14.3 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 4 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 5.6-9.7 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 7.5-11.0 QB ARG 66 - HA LYS 380 far 0 96 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 4.22 A increased from 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 80 + HA LYS 80 OK 100 100 100 100 3.2-4.2 3.7=100 QB ALA 43 - HA LYS 80 far 0 95 0 - 7.6-11.5 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 8.0-13.4 Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 2 out of 12 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 2.6-4.3 741=87, 2.5/285=55, 2.5/731=47, 2896/3.6=44...(14) QB LEU 84 + HA LYS 80 OK 31 93 35 96 3.0-6.6 2.3/2861=64, 3.1/2904=43, ~2860=28, ~2849=27...(12) HG2 ARG 78 - HA LYS 80 far 2 65 3 - 4.1-8.9 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 4.8-7.3 QB LEU 84 - HA LYS 380 far 0 93 0 - 5.1-10.6 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 5.1-11.7 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 6.0-11.2 QD LYS 80 - HA LYS 380 far 0 100 0 - 7.4-12.8 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.6-12.1 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 9.4-13.6 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 6 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-4.6 727=100, 2.5/741=78, 2871/3.0=74, 1.8/731=69...(14) HD2 ARG 78 - HA LYS 380 far 4 87 5 - 4.2-10.4 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 6.3-9.6 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 8.5-11.9 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 9.0-14.3 HE2 LYS 80 - HA LYS 380 far 0 100 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 HA LEU 84 - HB2 LYS 380 far 3 65 5 - 4.4-10.8 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 4.9-9.3 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.5-9.9 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 ?HB3 LEU 73 - HB2 LYS 380 far 1 45 3 - 4.1-11.1 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 8.0-11.7 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.57 A increased from 3.17 A): 1 out of 11 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.6 3.3=100 QB LEU 84 - HB2 LYS 80 far 5 93 5 - 2.4-7.8 QB LEU 84 - HB2 LYS 380 far 2 93 3 - 3.6-11.0 HG2 ARG 78 - HB2 LYS 380 far 2 65 3 - 2.8-10.5 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 4.0-9.0 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 5.4-10.9 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 6.1-12.1 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 7.8-14.4 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 9.1-13.0 Violated in 3 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 5 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.9-4.7 4.8=100 HD2 ARG 78 - HB2 LYS 380 lone 1 87 28 2 2.1-9.7 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 7.6-12.1 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.6-11.8 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 7.8-12.4 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 9 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.5 3.0=100 QB GLN 82 - HA GLU 381 far 5 92 5 - 1.9-9.7 QG PRO 75 - HA GLU 81 far 0 65 0 - 3.7-9.5 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.9-5.6 QG PRO 75 - HA GLU 381 far 0 65 0 - 7.1-12.9 QB GLU 76 - HA GLU 81 far 0 76 0 - 7.7-13.1 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 7.9-13.8 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 9.3-15.0 QB GLU 76 - HA GLU 381 far 0 76 0 - 9.8-14.4 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 5 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.7 3.0=100 HB2 ARG 74 - HA GLU 81 far 0 87 0 - 3.8-7.0 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 5.5-10.6 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 7.5-13.2 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 8.5-15.5 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 7 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-3.8 3.8=100 HG2 GLU 85 - HA GLU 81 far 7 65 10 - 3.8-7.2 QG GLN 82 - HA GLU 381 far 5 63 8 - 3.0-9.6 QG GLN 82 - HA GLU 81 far 2 63 3 - 4.1-6.5 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 4.9-10.5 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 7.4-13.2 HG2 GLU 76 - HA GLU 381 far 0 57 0 - 9.3-15.9 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 18 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-2.5 3.0=100 HD3 PRO 112 - HB2 GLU 413 far 1 37 3 - 3.1-7.4 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 3.9-9.6 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 5.2-9.8 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.6-6.3 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.7-7.6 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 6.1-10.7 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 6.3-9.0 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 6.9-10.9 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 7.4-10.8 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.7-9.8 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.9-9.9 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 7.9-13.8 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 8.0-14.6 HD2 PRO 126 - HB3 GLU 60 far 0 92 0 - 8.6-21.5 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 9.3-15.0 HD2 PRO 126 - HB2 GLU 113 far 0 61 0 - 9.8-25.0 HA ARG 48 - HB3 GLU 60 far 0 97 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 20 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 413 far 0 63 0 - 3.0-9.1 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.2-8.5 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 5.3-11.9 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.1-11.2 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.2-9.1 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.4-12.4 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.7-15.7 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 7.7-12.7 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.7-8.8 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.0-14.3 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.0-15.0 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.4-11.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 8.4-17.7 HB3 GLN 101 - HB3 GLU 60 far 0 92 0 - 9.2-15.1 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 9.3-14.1 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 9.5-17.6 QB ARG 46 - HB3 GLU 60 far 0 86 0 - 9.7-12.2 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.00 A increased from 2.82 A): 2 out of 17 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 100 2.3-2.9 3.0=99, 2227/3.0=37, 2231/1767=24, 2245/2251=22...(10) QG GLN 82 - HB2 GLU 81 far 5 63 8 - 2.8-7.3 HG2 GLU 60 - HB3 GLU 360 far 2 92 3 - 2.3-7.9 QG GLN 82 - HB2 GLU 381 far 2 63 3 - 3.1-10.2 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 4.1-5.9 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 5.0-9.6 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 5.2-12.5 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 5.8-8.5 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 5.9-7.2 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 6.4-11.2 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 6.8-11.7 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 7.9-12.3 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.2-13.7 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.6-11.9 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 8.8-15.1 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.8-12.4 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 15 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.3-2.7 3.0=100 HA GLU 81 - HB2 ARG 74 far 2 86 3 - 3.8-7.0 HD3 PRO 112 - HB3 GLU 413 far 1 25 5 - 2.7-7.0 HA2 GLY 110 - HB3 GLU 413 far 1 40 3 - 3.7-8.2 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 5.5-10.6 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.0-7.4 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.0-13.6 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 7.5-13.2 HD2 PRO 40 - HB2 ARG 374 far 0 79 0 - 7.6-13.8 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.8-13.2 HD2 PRO 126 - HB3 GLU 113 far 0 43 0 - 8.4-23.8 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 8.6-13.7 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.1-11.1 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 9.6-27.0 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 9.8-14.6 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 23 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 HG LEU 93 - HB3 GLU 413 far 1 37 3 - 2.2-11.4 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 3.0-9.4 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 3.0-9.2 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 3.4-5.8 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 3.4-11.2 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 3.5-5.1 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 3.8-6.9 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 4.2-8.5 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 5.0-11.4 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.2-8.5 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 5.3-11.9 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 5.9-11.5 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.1-11.2 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.3-9.1 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.7-15.7 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.0-15.0 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.6-14.2 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.3-15.3 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 9.5-14.6 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 9.5-17.6 QB GLN 82 - HB2 ARG 374 far 0 74 0 - 9.7-14.2 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 21 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 GLU 76 - HB2 ARG 74 far 4 43 10 - 2.1-6.2 QG GLN 82 - HB3 GLU 81 far 3 63 5 - 3.3-6.8 QG GLN 82 - HB3 GLU 381 far 2 63 3 - 3.3-11.0 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 4.2-7.6 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 4.5-12.1 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.6-6.9 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 4.8-8.2 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 4.8-10.8 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 5.2-8.4 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 5.2-10.1 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.6-9.2 QG GLN 105 - HB3 GLU 413 far 0 37 0 - 6.1-10.5 HG2 GLU 81 - HB2 ARG 374 far 0 86 0 - 6.2-13.7 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 6.5-11.3 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.6-11.5 HG2 GLU 85 - HB2 ARG 374 far 0 50 0 - 8.8-14.2 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.9-14.2 QG GLN 82 - HB2 ARG 374 far 0 48 0 - 9.1-14.3 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 9.6-14.2 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 23 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.2 2.5=100 QB ARG 70 - HA GLN 71 far 7 43 18 - 3.7-3.9 QB GLU 76 - HA GLN 71 far 3 56 5 - 3.2-8.6 HB2 GLU 113 - HA LEU 389 far 2 66 3 - 3.1-7.2 QG PRO 75 - HA GLN 71 lone 1 53 50 4 1.2-3.7 ~273=4 HG LEU 93 - HA LEU 89 far 0 82 0 - 3.8-8.5 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.3-5.8 QB GLN 82 - HA GLN 382 far 0 100 0 - 4.5-12.1 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 4.9-9.7 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 5.6-12.9 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 5.9-13.4 HG LEU 93 - HA LEU 389 far 0 82 0 - 6.2-12.8 QG PRO 75 - HA GLN 371 far 0 53 0 - 6.5-10.8 QB ARG 70 - HA GLN 82 far 0 83 0 - 6.6-9.2 QB GLU 76 - HA GLN 371 far 0 56 0 - 6.6-12.8 QB ARG 70 - HA GLN 371 far 0 43 0 - 6.9-8.7 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.6-10.0 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.0-11.7 QB GLN 82 - HA GLN 71 far 0 59 0 - 8.3-13.5 QG PRO 75 - HA GLN 382 far 0 96 0 - 8.5-13.9 QB ARG 70 - HA LEU 89 far 0 62 0 - 8.8-11.3 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 8.8-16.9 QB GLN 82 - HA LEU 89 far 0 83 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.38 A increased from 3.18 A): 2 out of 17 assignments used, quality = 1.00: * QG GLN 82 + HA GLN 82 OK 100 100 100 100 2.5-3.3 3.3=100 HG3 GLN 71 + HA GLN 71 OK 46 59 83 96 2.2-2.9 3.9=63, 272/2.9=48, 1.8/1355=41, ~271=30...(6) QB GLU 90 - HA LEU 389 poor 14 49 28 - 2.8-6.6 HG2 GLU 81 - HA GLN 82 far 2 63 3 - 3.6-6.2 HG2 GLU 113 - HA LEU 389 lone 0 62 33 0 2.3-5.3 QB GLU 90 - HA LEU 89 far 0 49 0 - 4.7-5.4 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 4.9-12.1 QG GLN 82 - HA GLN 382 far 0 100 0 - 5.8-13.7 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 6.1-9.1 HG2 GLU 81 - HA GLN 71 far 0 30 0 - 6.5-13.0 QB GLU 90 - HA GLN 382 far 0 68 0 - 7.4-12.3 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.7-11.8 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 7.9-15.0 QG GLN 82 - HA GLN 71 far 0 59 0 - 9.0-12.9 HG3 GLN 71 - HA GLN 82 far 0 100 0 - 9.6-14.9 HG2 GLU 81 - HA LEU 89 far 0 45 0 - 9.8-17.5 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 9.9-12.8 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 4 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLN 82 - QB GLN 382 far 3 100 3 - 4.5-12.1 HA GLN 71 - QB GLN 82 far 0 68 0 - 8.3-13.5 HA LEU 89 - QB GLN 82 far 0 89 0 - 10.0-13.9 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 7 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 poor 16 63 25 - 3.0-5.7 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 5.1-13.0 QG GLN 82 - QB GLN 382 far 0 100 0 - 6.1-12.6 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.9-11.4 QB GLU 90 - QB GLN 382 far 0 68 0 - 8.3-12.4 HG3 GLN 71 - QB GLN 82 far 0 100 0 - 8.4-14.8 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 7 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLU 81 - HA MET 383 far 0 100 0 - 5.0-10.0 HG3 GLU 81 - HA MET 83 far 0 100 0 - 5.2-8.7 HB2 MET 83 - HA MET 383 far 0 100 0 - 6.2-10.5 HB VAL 77 - HA MET 83 far 0 60 0 - 6.3-11.7 HG3 GLU 41 - HA MET 83 far 0 68 0 - 8.0-12.2 HB VAL 77 - HA MET 383 far 0 60 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.0-3.3 3.8=100 HG2 MET 83 - HA MET 383 far 0 100 0 - 6.4-10.7 HB2 CYS 69 - HA MET 383 far 0 99 0 - 7.1-12.9 HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.2-10.7 HD3 ARG 44 - HA MET 83 far 0 95 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-2.9 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 6.2-10.5 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 5 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.5-3.0 2.9=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 5.4-10.0 HG2 MET 83 - HB2 MET 383 far 0 100 0 - 5.5-9.3 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 7.0-12.1 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 7.9-11.6 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 17 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 LEU 86 - HA LEU 384 poor 20 98 20 - 2.0-6.3 QB LEU 84 - HA LEU 384 far 18 100 18 - 1.6-5.5 HG2 ARG 70 - HA LEU 84 poor 8 97 23 35 1.8-7.7 2574/4.0=17, 2574/3123=15, ~2579=4, ~2568=4 ?HB3 LEU 73 - HA LEU 84 far 1 28 5 - 2.8-4.7 QE MET 83 - HA LEU 84 far 0 87 0 - 4.3-5.6 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.8-6.1 HG LEU 89 - HA LEU 84 far 0 73 0 - 6.1-11.0 QE MET 83 - HA LEU 384 far 0 87 0 - 6.2-9.3 QD LYS 80 - HA LEU 384 far 0 93 0 - 7.1-12.6 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.2-9.3 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 8.0-11.0 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 8.1-11.8 HB2 LEU 62 - HA LEU 384 far 0 100 0 - 8.5-15.8 HG2 ARG 78 - HA LEU 384 far 0 95 0 - 8.8-14.9 HG LEU 89 - HA LEU 384 far 0 73 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 4.12 A increased from 3.30 A): 4 out of 13 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.2-4.1 3.7=100 HG LEU 87 + HA LEU 84 OK 46 97 48 100 1.3-5.1 2.1/3123=83, ~3117=46, 3099/383=37, 3.0/3131=35...(17) HG LEU 86 + HA LEU 84 OK 34 95 43 85 2.2-4.6 3075/383=38, 5.6/3017=30, ~2998=25, 7.9/3123=14...(11) HG LEU 86 + HA LEU 384 OK 28 95 45 66 2.4-5.0 ~2999=37, ~2998=19, 321/2.5=11, ~3055=10...(8) HG LEU 84 - HA LEU 384 far 15 100 15 - 1.7-8.8 HB3 ARG 74 - HA LEU 84 far 12 81 15 - 4.1-6.4 HG LEU 87 - HA LEU 384 far 10 97 10 - 3.7-7.7 HB3 GLU 41 - HA LEU 84 far 0 76 0 - 6.7-12.1 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 7.1-10.8 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 7.2-12.7 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 7.6-14.2 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 8.5-12.3 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.47 A increased from 3.09 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 96 100 98 98 1.7-3.5 4.0=66, 1080/3.0=57, ~1079=27, 3024/3.6=27...(14) QD1 LEU 87 + HA LEU 84 OK 90 100 90 100 1.2-3.9 3123=90, 3117/2.5=62, 3049/8.8=27, 4.7/3017=26...(19) QD1 LEU 84 - HA LEU 384 far 15 100 15 - 2.8-7.1 ?HB3 LEU 73 - HA LEU 84 far 14 95 15 - 2.8-4.7 QD1 LEU 87 - HA LEU 384 far 10 100 10 - 3.1-6.1 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.4-10.8 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 6.8-10.2 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.3-11.6 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 8.6-11.2 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 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.4 2.5=100 HA LEU 84 - QB LEU 384 poor 7 100 20 37 1.6-5.5 3124/3114=8, 3017/3011=6, 383/3009=6, 2940/2939=5...(9) HA LYS 80 - QB LEU 84 far 3 65 5 - 3.0-6.6 HA LYS 80 - QB LEU 384 far 0 65 0 - 5.1-10.6 HA LEU 62 - QB LEU 84 far 0 87 0 - 5.9-10.5 HA LEU 62 - QB LEU 384 far 0 87 0 - 9.0-11.9 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 13 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 86 - QB LEU 384 poor 13 95 28 49 0.9-4.3 3.0/2999=31, 2.1/2998=13, 2.1/3055=8, 3075/3009=4 HG LEU 87 - QB LEU 84 far 12 97 13 - 2.2-6.4 HG LEU 84 - QB LEU 384 far 8 100 8 - 2.3-8.2 HG LEU 87 - QB LEU 384 far 0 97 0 - 3.1-6.7 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 3.1-6.0 HG LEU 86 - QB LEU 84 far 0 95 0 - 3.5-6.2 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 4.4-12.1 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 5.0-7.7 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 6.1-12.6 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.5-10.9 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 8.2-14.0 HB3 GLU 41 - QB LEU 84 far 0 76 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 10 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 OK 32 100 33 99 1.1-4.9 3117=78, 3123/2.5=41, 2.1/3114=39, 3.1/3001=28...(22) QD1 LEU 87 - QB LEU 384 far 13 100 13 - 1.7-5.1 QD1 LEU 84 - QB LEU 384 far 13 100 13 - 2.7-5.7 ?HB3 LEU 73 - QB LEU 84 far 10 95 10 - 2.1-6.0 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 5.1-10.0 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 5.3-8.5 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 7.2-10.2 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 7.8-10.2 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 13 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 85 - HA GLU 385 far 13 100 13 - 2.6-7.7 QG GLU 90 - HA GLU 385 lone 0 89 38 0 1.6-9.2 QG GLU 90 - HA GLU 85 far 0 89 0 - 3.8-9.3 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 5.1-8.9 HG3 MET 83 - HA GLU 385 far 0 65 0 - 5.7-9.6 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 6.6-12.7 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.7-9.5 QB GLU 67 - HA GLU 85 far 0 100 0 - 8.7-11.3 HG3 PRO 40 - HA GLU 85 far 0 96 0 - 9.4-13.3 QB GLU 114 - HA GLU 85 far 0 98 0 - 9.8-13.7 QB GLU 114 - HA GLU 385 far 0 98 0 - 9.9-15.8 QB GLN 71 - HA GLU 85 far 0 87 0 - 10.0-13.1 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): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 2.8-3.8 1389=99, 3037/3.0=58, ~1085=43, ~3040=26...(7) HB2 LEU 89 - HA GLU 85 poor 17 99 38 47 1.9-8.5 1888/5.4=27, 6.4/3151=22, ~1088=6 HG3 GLU 85 - HA GLU 385 lone 1 100 23 4 2.1-8.9 5.8/380=2, 1389=1 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 6.0-9.8 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.7-15.2 HG2 PRO 40 - HA GLU 85 far 0 99 0 - 9.1-12.9 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 9.6-16.0 HG3 GLU 67 - HA GLU 85 far 0 100 0 - 10.0-12.7 Violated in 1 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 4.11 A increased from 3.29 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 2.6-3.9 4.0=100 HG2 GLU 85 - HA GLU 385 far 5 100 5 - 2.9-9.3 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 5.7-11.4 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 9.5-14.3 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 9.6-14.5 HG2 GLU 67 - HA GLU 85 far 0 90 0 - 9.9-14.1 Violated in 2 structures by 0.01 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 85 - QB GLU 385 lone 1 100 23 4 2.6-7.7 380/4.0=3 HA ALA 63 - QB GLU 385 far 0 63 0 - 9.1-12.6 HA ALA 63 - QB GLU 85 far 0 63 0 - 9.6-12.5 HA GLU 114 - QB GLU 385 far 0 93 0 - 9.7-15.7 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 6 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 85 - QB GLU 385 far 10 100 10 - 2.5-8.4 HG2 GLU 81 - QB GLU 85 far 0 65 0 - 4.3-9.4 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 7.8-13.1 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 7.8-12.8 HG2 GLU 114 - QB GLU 385 far 0 100 0 - 8.2-15.4 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): 1 out of 20 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.5 2.9=100 HB2 LEU 86 - HA LEU 386 far 8 100 8 - 3.3-7.3 HG3 ARG 103 - HA ARG 103 far 7 49 15 - 2.6-3.9 QB LEU 84 - HA LEU 386 far 0 98 0 - 3.6-6.3 QB LEU 84 - HA LEU 86 far 0 98 0 - 5.5-6.4 HG2 ARG 70 - HA LEU 86 far 0 83 0 - 6.7-9.8 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 6.7-10.6 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 7.1-12.9 QE MET 83 - HA LEU 386 far 0 98 0 - 7.8-11.4 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.1-10.3 QE MET 83 - HA LEU 86 far 0 98 0 - 8.2-9.5 HB2 LEU 62 - HA LEU 86 far 0 96 0 - 8.2-13.6 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 8.3-14.9 HB2 LEU 45 - HA LEU 86 far 0 98 0 - 8.7-14.4 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.2-11.5 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.6-13.6 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 9.7-15.4 QB ARG 48 - HA LEU 86 far 0 87 0 - 9.9-14.5 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 18 assignments used, quality = 0.80: * HG LEU 86 + HA LEU 86 OK 68 100 68 100 2.9-4.2 3.7=100 HG2 ARG 103 + HA ARG 103 OK 37 38 98 100 2.4-3.8 3.9=83, 1.8/3544=67, 235/3.0=65, 2.5/3552=55...(14) HG LEU 87 - HA LEU 386 far 10 100 10 - 2.2-8.6 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 4.2-8.2 HG LEU 87 - HA LEU 86 far 0 100 0 - 4.8-6.9 HG LEU 86 - HA LEU 386 far 0 100 0 - 5.0-8.1 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 5.1-10.8 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.3-10.6 HB ILE 100 - HA ARG 103 far 0 65 0 - 5.6-7.8 HB3 ARG 124 - HA ARG 403 far 0 67 0 - 6.1-18.1 HG LEU 84 - HA LEU 386 far 0 95 0 - 6.1-9.2 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 6.6-13.6 HG2 ARG 123 - HA ARG 403 far 0 57 0 - 6.7-14.4 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 6.8-12.3 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.3-9.0 HB3 ARG 74 - HA LEU 86 far 0 99 0 - 9.4-11.8 HB3 GLU 41 - HA LEU 386 far 0 97 0 - 9.4-14.8 QB ARG 48 - HA LEU 86 far 0 76 0 - 9.9-14.5 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 4 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.3-4.1 4.0=100 QD1 LEU 86 - HA LEU 386 far 3 100 3 - 4.4-6.9 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): 2 out of 19 assignments used, quality = 0.99: * QD2 LEU 86 + HA LEU 86 OK 98 100 98 100 2.2-3.7 827=100, 3077/3.0=58, 1105/3.6=43, 2.1/830=36...(14) QD1 LEU 122 + HA ARG 103 OK 42 49 93 93 1.9-3.7 3556/3.0=34, 3543/3.0=34, 4007/3552=31, 3994/3.0=26...(17) QG1 VAL 88 - HA LEU 386 far 13 89 15 - 2.3-6.2 QG1 VAL 88 - HA LEU 86 far 11 89 13 - 3.1-7.5 QD2 LEU 122 - HA ARG 103 far 6 47 13 - 3.3-5.1 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 4.0-8.2 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.2-5.1 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.4-7.1 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.1-8.7 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.2-9.3 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 8.1-12.3 QG2 ILE 100 - HA ARG 403 far 0 64 0 - 8.5-11.7 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 8.9-13.6 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.1-11.9 QD1 ILE 100 - HA ARG 403 far 0 64 0 - 9.1-11.5 QD2 LEU 122 - HA ARG 403 far 0 47 0 - 9.5-13.8 QG2 VAL 77 - HA LEU 386 far 0 100 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.5 2.9=100 HA LEU 86 - HB2 LEU 386 far 15 100 15 - 3.3-7.3 HA3 GLY 39 - HB2 LEU 86 far 0 81 0 - 6.6-13.3 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.94 A increased from 2.76 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.9 3.0=98, 2.1/3055=49, 3075/3.9=23, 830/2.9=19...(10) HG LEU 87 - HB2 LEU 386 far 5 100 5 - 1.5-7.9 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 3.7-7.4 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 4.3-9.8 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 4.5-9.3 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.6-7.3 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 5.5-10.0 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 6.8-12.8 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.1-9.4 HB3 ARG 74 - HB2 LEU 86 far 0 99 0 - 7.4-11.7 HB3 GLU 41 - HB2 LEU 386 far 0 97 0 - 8.4-13.5 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 86 - HB2 LEU 386 far 3 100 3 - 3.8-8.0 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 11 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 86 - HB2 LEU 386 far 13 100 13 - 3.2-7.5 QG1 VAL 88 - HB2 LEU 386 far 4 89 5 - 2.9-6.8 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 4.4-9.1 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 6.0-11.8 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 6.9-13.2 QG1 VAL 77 - HB2 LEU 386 far 0 95 0 - 8.7-14.0 QG2 VAL 77 - HB2 LEU 386 far 0 100 0 - 8.8-13.9 QQG VAL 104 - HB2 LEU 86 far 0 87 0 - 9.1-13.3 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 5 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 88 - HA LEU 387 poor 19 100 50 38 2.9-5.2 3.9/371=13, 7.4/349=10, 7.4/843=7, ~1107=6...(6) HB2 LEU 87 - HA LEU 387 far 15 100 15 - 2.2-6.9 HG2 GLU 41 - HA LEU 87 far 2 97 3 - 5.0-8.6 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.6-6.4 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.95 A increased from 3.51 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.6-4.0 3.7=100 HG LEU 86 + HA LEU 87 OK 51 100 53 98 2.6-5.8 3076/2.9=51, ~3052=36, ~1105=34, 3075/377=32...(15) HG LEU 87 - HA LEU 387 far 18 100 18 - 2.1-5.8 HB3 GLU 41 - HA LEU 87 far 17 95 18 - 2.0-7.1 HG2 GLN 91 - HA LEU 87 far 5 60 8 - 4.1-8.8 HG LEU 86 - HA LEU 387 far 2 100 3 - 3.5-9.0 HG LEU 84 - HA LEU 387 far 0 97 0 - 5.0-10.1 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 5.0-9.0 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.2-9.8 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 6.5-9.3 QB ARG 48 - HA LEU 87 far 0 68 0 - 7.6-12.3 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 8.2-11.9 HB3 ARG 74 - HA LEU 87 far 0 97 0 - 8.6-11.2 HB3 GLU 41 - HA LEU 387 far 0 95 0 - 8.8-11.9 QB ARG 48 - HA LEU 387 far 0 68 0 - 9.7-12.9 Violated in 1 structures by 0.01 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 2 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 1.6-3.7 4.0=88, 2.1/847=57, 1104/2.9=47, 3098/3.6=40...(17) QD1 LEU 87 + HA LEU 387 OK 26 100 33 81 2.2-5.6 2.1/847=27, 3116/4.1=20, 843=16, 1104/2.9=13...(15) QD1 LEU 65 - HA LEU 387 far 14 93 15 - 3.3-6.6 QD1 LEU 65 - HA LEU 87 far 7 93 8 - 3.8-6.8 ?HB3 LEU 73 - HA LEU 87 far 5 95 5 - 3.5-7.1 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 4.7-8.4 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.2-7.5 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 5.6-8.0 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.8-8.4 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 7.2-10.6 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 4.24 A increased from 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.6-3.2 4.0=100 QD2 LEU 87 + HA LEU 387 OK 57 100 60 96 1.7-5.0 847=32, 8227/121=29, 1106/2.9=25, 3116/4.1=24...(17) ?HB3 LEU 73 - HA LEU 87 far 10 100 10 - 3.5-7.1 HG LEU 65 - HA LEU 387 far 4 76 5 - 4.2-9.2 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.0-9.7 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 4 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 41 - HB2 LEU 87 poor 12 60 20 - 2.4-8.5 HA LEU 87 - HB2 LEU 387 far 10 100 10 - 2.2-6.9 HA GLU 41 - HB2 LEU 387 far 0 60 0 - 9.4-13.1 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 16 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 86 - HB2 LEU 87 far 17 100 18 - 3.3-6.1 HG LEU 87 - HB2 LEU 387 far 10 100 10 - 2.0-7.8 HG LEU 84 - HB2 LEU 87 far 10 97 10 - 3.4-7.9 HG LEU 86 - HB2 LEU 387 far 5 100 5 - 1.0-7.8 HB3 GLU 41 - HB2 LEU 87 far 2 95 3 - 3.1-9.7 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 4.5-10.5 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 5.1-10.8 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 6.3-9.0 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 7.1-9.7 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 7.4-11.3 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 7.6-11.6 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 8.5-11.3 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 9.2-14.6 HB3 GLU 41 - HB2 LEU 387 far 0 95 0 - 9.4-14.6 HB3 ARG 74 - HB2 LEU 387 far 0 97 0 - 9.6-13.7 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 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 - HB2 LEU 87 far 17 95 18 - 2.4-6.4 QD1 LEU 87 - HB2 LEU 387 far 8 100 8 - 3.4-7.1 QD1 LEU 65 - HB2 LEU 87 far 7 93 8 - 2.9-7.1 QD1 LEU 84 - HB2 LEU 87 far 3 100 3 - 3.7-6.1 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 4.9-8.1 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 5.4-8.5 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.7-9.0 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 7.0-10.1 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 7.9-12.5 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 87 + HB2 LEU 387 OK 54 100 58 94 1.2-5.2 3116/3.1=28, 3127/3.0=28, 847/2.9=24, 3113=23...(19) ?HB3 LEU 73 - HB2 LEU 87 poor 12 100 28 43 2.4-6.4 1933/3.1=22, 1895/3130=16, 1897/3001=8, 3127/3.0=6 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.3-9.3 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 6.3-9.9 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 5 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 OK 34 100 35 97 3.9-5.1 ~1119=44, 5.8=36, 1117/3.0=33, 1110/6.3=28...(12) HB VAL 88 - HA VAL 388 far 5 100 5 - 4.1-7.1 HB2 LEU 87 - HA VAL 388 far 0 100 0 - 5.6-8.2 HG2 GLU 41 - HA VAL 88 far 0 99 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 4 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.1 3.2=100 QG2 VAL 88 - HA VAL 388 far 10 100 10 - 2.4-5.4 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 3 100 3 - 4.1-7.1 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 far 0 100 0 - 4.1-6.6 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 GLU 85 - HA GLN 82 poor 17 80 65 33 2.2-4.4 3037/385=33 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 5.5-10.1 HB2 LEU 89 - HA LEU 389 far 0 100 0 - 5.6-11.2 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 5.8-9.6 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 6.4-10.8 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 6.9-11.5 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.9-10.4 HG2 PRO 40 - HA GLN 82 far 0 83 0 - 7.9-12.5 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 8.4-13.7 HG2 PRO 58 - HA LEU 89 far 0 100 0 - 9.0-12.2 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 9.1-14.1 HB VAL 119 - HA LEU 389 far 0 100 0 - 9.6-16.8 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 9.8-15.5 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 17 assignments used, quality = 0.99: * HG LEU 89 + HA LEU 89 OK 99 100 100 99 2.6-3.7 2.1/856=89, 4.3=73, 3187/3.0=37, ~3198=32...(6) QB LEU 84 - HA GLN 382 far 1 54 3 - 4.0-10.1 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 4.2-9.3 QB LEU 84 - HA GLN 82 far 0 54 0 - 4.2-6.8 QD LYS 80 - HA GLN 82 far 0 77 0 - 4.7-8.6 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 5.1-7.4 QB LEU 84 - HA LEU 89 far 0 73 0 - 5.8-10.4 HG LEU 89 - HA LEU 389 far 0 100 0 - 5.9-12.6 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 6.1-9.7 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.3-8.8 HG LEU 89 - HA GLN 82 far 0 83 0 - 6.3-12.3 QD LYS 80 - HA GLN 382 far 0 77 0 - 6.8-12.7 HG2 ARG 70 - HA LEU 89 far 0 95 0 - 7.8-10.8 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 7.9-10.4 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.4-11.6 HB2 ARG 78 - HA GLN 382 far 0 43 0 - 8.9-14.7 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 10 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 1.7-3.8 3.8=100 QD2 LEU 93 - HA LEU 89 far 2 87 3 - 4.1-6.7 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 5.4-11.1 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 5.5-10.3 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 6.8-10.9 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.4-10.5 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 8.1-13.8 HG LEU 73 - HA GLN 382 far 0 54 0 - 9.1-12.5 QD1 LEU 45 - HA LEU 89 far 0 100 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 16 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.5-2.1 856=100, 2.1/363=51, 3198/3.0=41, 3185/3168=23...(10) QD1 LEU 65 - HA LEU 89 far 2 90 3 - 3.3-6.1 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 4.6-6.9 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 4.8-8.3 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 5.1-10.6 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 5.5-8.7 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.6-8.9 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 5.7-10.8 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 6.9-11.3 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 7.1-10.1 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 7.3-11.8 QD2 LEU 45 - HA LEU 89 far 0 99 0 - 8.1-12.6 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.1-11.1 QD1 LEU 65 - HA GLN 82 far 0 69 0 - 9.7-12.9 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-2.9 3.0=100 HA LEU 89 - HB2 LEU 389 far 0 100 0 - 5.6-11.2 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 6.9-11.5 HA ALA 116 - HB2 LEU 389 far 0 97 0 - 7.3-14.6 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 7.5-12.5 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 7.9-15.8 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.1-11.5 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 9.0-11.3 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 9.4-11.9 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 10 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HB2 LEU 89 far 6 73 8 - 3.6-10.3 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 5.0-13.3 HG2 ARG 70 - HB2 LEU 89 far 0 95 0 - 5.8-11.8 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 6.2-11.6 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 6.2-9.1 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 7.0-10.8 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 7.5-9.9 HG3 PRO 109 - HB2 LEU 389 far 0 89 0 - 9.4-16.9 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 7 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.0-11.0 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 5.4-8.1 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 8.1-13.1 QD1 LEU 45 - HB2 LEU 89 far 0 100 0 - 8.7-13.6 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.7-13.4 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 10 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 5 100 5 - 3.8-7.2 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.2-7.6 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.5-11.2 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 6.1-11.2 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 6.7-10.0 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 6.8-10.0 QD2 LEU 45 - HB2 LEU 89 far 0 99 0 - 8.4-13.7 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 9.1-12.1 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 5 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 390 far 7 99 8 - 3.5-7.8 QB GLU 90 - HA GLU 390 far 0 100 0 - 6.0-10.2 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 8.7-14.5 HG3 GLN 64 - HA GLU 90 far 0 97 0 - 9.4-16.5 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 10 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-3.2 3.4=100 QB GLU 85 - HA GLU 90 far 2 89 3 - 3.8-8.8 QB GLU 85 - HA GLU 390 far 0 89 0 - 4.1-8.9 QG GLU 90 - HA GLU 390 far 0 100 0 - 5.7-11.0 QB GLU 114 - HA GLU 390 far 0 68 0 - 6.6-9.0 HB2 LEU 68 - HA GLU 90 far 0 76 0 - 7.5-12.0 HG3 PRO 40 - HA GLU 90 far 0 60 0 - 8.7-13.3 QB GLN 59 - HA GLU 390 far 0 57 0 - 8.9-11.9 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.1-12.0 HG3 MET 83 - HA GLU 90 far 0 97 0 - 9.5-13.3 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 5 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA ALA 42 - QB GLU 90 far 0 78 0 - 5.5-8.3 HA GLU 90 - QB GLU 390 far 0 100 0 - 6.0-10.2 HA2 GLY 39 - QB GLU 90 far 0 71 0 - 6.7-11.3 HA ALA 43 - QB GLU 90 far 0 97 0 - 8.1-10.5 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 19 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.0 2.1=100 QB GLU 85 - QB GLU 390 far 9 89 10 - 3.4-8.5 QB GLU 85 - QB GLU 90 far 9 89 10 - 3.8-8.0 QG GLU 90 - QB GLU 390 far 0 100 0 - 4.6-9.7 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 4.8-9.3 HG3 PRO 40 - QB GLU 90 far 0 60 0 - 5.8-9.8 HG3 MET 83 - QB GLU 90 far 0 97 0 - 6.8-10.4 QB GLN 59 - QB GLU 390 far 0 57 0 - 7.1-11.4 QB GLU 67 - QB GLU 390 far 0 87 0 - 7.4-10.6 QB GLU 114 - QB GLU 390 far 0 68 0 - 7.5-9.8 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 7.9-11.3 QB GLN 71 - QB GLU 90 far 0 100 0 - 8.3-12.3 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 8.6-12.9 QB GLU 67 - QB GLU 90 far 0 87 0 - 8.7-11.7 HG3 MET 83 - QB GLU 390 far 0 97 0 - 8.8-11.3 HB3 GLN 64 - QB GLU 90 far 0 100 0 - 9.6-14.0 HG3 PRO 40 - QB GLU 390 far 0 60 0 - 9.6-13.3 HB2 GLU 60 - QB GLU 390 far 0 93 0 - 9.9-15.0 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.9-12.1 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 4 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLN 91 - HA GLN 391 far 5 100 5 - 4.1-8.3 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 6.0-9.9 HB3 LEU 87 - HA GLN 391 far 0 100 0 - 6.7-12.6 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 3.4-4.0 3.9=100 HG3 PRO 112 - HA GLN 391 far 11 90 13 - 1.4-6.8 HG2 GLN 91 - HA GLN 391 far 0 100 0 - 4.5-8.4 QB ARG 66 - HA GLN 391 far 0 76 0 - 4.5-9.3 HG LEU 87 - HA GLN 391 far 0 60 0 - 6.5-11.6 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 6.6-11.7 HG LEU 87 - HA GLN 91 far 0 60 0 - 6.7-11.9 QB ARG 66 - HA GLN 91 far 0 76 0 - 8.1-11.3 Violated in 4 structures by 0.02 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 13 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HA PHE 92 + QB GLN 91 OK 75 76 100 99 3.5-4.7 5.6=69, ~413=42, ~420=41, ~1158=35...(12) HA GLN 91 - QB GLN 391 poor 19 100 28 70 4.1-8.3 3.9/3211=20, ~3211=16, 3.9/3212=14, ~3212=11...(14) HA PHE 92 - QB GLN 391 poor 19 76 43 59 0.9-6.1 3230/3218=14, 3229/3217=11, 6.6/3211=11, 6.6/3212=7...(12) HA PRO 112 - QB GLN 391 far 7 97 8 - 4.6-7.8 HA GLN 59 - QB GLN 391 far 5 93 5 - 4.9-7.2 HA ARG 46 - QB GLN 91 far 0 97 0 - 5.9-8.5 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.4-9.6 HB3 SER 111 - QB GLN 391 far 0 73 0 - 6.9-11.2 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.3-10.9 HB3 SER 111 - QB GLN 91 far 0 73 0 - 8.5-13.1 HA GLN 105 - QB GLN 391 far 0 100 0 - 8.6-14.4 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 2 out of 11 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 91 + QB GLN 391 OK 24 100 28 87 2.8-6.3 3212=19, 1.8/3211=19, 3209/2.5=16, 3227/4.0=12...(25) QB ARG 66 - QB GLN 391 far 9 76 13 - 2.7-8.0 HG3 PRO 112 - QB GLN 391 far 5 90 5 - 2.9-7.5 HG LEU 87 - QB GLN 91 far 0 60 0 - 4.3-9.3 HG LEU 87 - QB GLN 391 far 0 60 0 - 5.3-10.4 QB ARG 66 - QB GLN 91 far 0 76 0 - 5.4-8.7 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 6.4-10.4 HG LEU 84 - QB GLN 91 far 0 85 0 - 8.2-14.6 HG LEU 84 - QB GLN 391 far 0 85 0 - 9.1-15.7 HB ILE 100 - QB GLN 391 far 0 76 0 - 9.7-14.5 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 2.3-3.0 3.0=100 HB2 PHE 92 - HA PHE 392 far 3 100 3 - 4.0-8.9 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 5.7-12.4 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 6.2-11.9 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 3 out of 9 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 71 95 88 85 2.3-4.8 3744/3185=38, 108/2.4=31, 685/1.8=25, ~152=21...(7) HA GLN 91 + HB2 PHE 392 OK 21 76 48 59 2.2-6.2 ~1149=30, 3219/8286=17, 685/1.8=9, 108/2.5=7...(9) HA PRO 112 - HB2 PHE 392 far 14 95 15 - 3.6-8.8 HA PHE 92 - HB2 PHE 392 far 8 100 8 - 4.0-8.9 HA GLN 91 - HB2 PHE 92 far 0 76 0 - 4.6-5.7 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 6.0-10.1 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 6.4-11.6 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 386 from c13no.peaks (3.10, 3.10, 39.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 92 + HB2 PHE 92 OK 100 100 - 100 Peak 387 from c13no.peaks (3.75, 3.75, 57.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 93 + HA LEU 93 OK 100 100 - 100 Peak 388 from c13no.peaks (1.93, 3.75, 57.75 ppm; 3.69 A): 1 out of 14 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 10 83 13 - 2.3-6.2 HB3 PRO 112 - HA LEU 93 far 2 78 3 - 3.6-8.5 HB3 GLU 113 - HA LEU 393 far 0 96 0 - 4.7-10.7 HB2 LEU 93 - HA LEU 393 far 0 100 0 - 4.7-13.7 HG LEU 118 - HA LEU 393 far 0 100 0 - 5.4-9.9 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 5.6-10.0 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.6-9.7 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 7.2-11.1 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 8.3-13.9 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.5-11.5 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.0-12.4 HG LEU 122 - HA LEU 393 far 0 100 0 - 9.0-13.8 HB3 GLN 101 - HA LEU 393 far 0 83 0 - 9.2-13.7 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 10 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-3.6 874=92, 2.1/881=82, 3285/2.9=48, ~3271=37...(15) HB2 GLU 113 - HA LEU 393 far 0 83 0 - 5.8-11.3 HG LEU 93 - HA LEU 393 far 0 100 0 - 5.9-13.5 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 6.2-9.4 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 6.3-11.7 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 7.7-11.1 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 7.7-11.1 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 7.8-13.5 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 8.0-13.3 HB3 GLU 60 - HA LEU 93 far 0 99 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 1.6-3.9 3.9=100 HB3 LEU 96 + HA LEU 93 OK 30 92 38 87 2.7-6.7 3.1/3261=58, 3.1/3260=27, 3.0/3330=24, ~3357=20...(9) HB3 LEU 96 - HA LEU 393 far 0 92 0 - 4.9-10.9 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 5.3-9.0 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 5.7-10.8 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 5.9-10.0 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.1-8.6 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 6.2-7.9 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 6.4-10.2 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 6.8-9.9 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 5 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.5-2.3 881=100, 2.1/389=51, 767/2.9=41, 3318/3261=40...(18) QD2 LEU 93 - HA LEU 393 far 0 100 0 - 3.9-9.6 QD1 LEU 89 - HA LEU 93 far 0 87 0 - 4.7-9.9 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 7.7-12.2 QD1 LEU 45 - HA LEU 93 far 0 78 0 - 9.6-14.1 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 7 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.0 2.9=100 HA2 GLY 94 - HB2 LEU 93 far 5 100 5 - 4.2-5.9 HA2 GLY 94 - HB2 LEU 393 far 0 100 0 - 4.6-9.9 HA LEU 93 - HB2 LEU 393 far 0 100 0 - 4.7-13.7 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 5.4-9.8 HA LEU 45 - HB2 LEU 93 far 0 97 0 - 8.3-12.8 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.4-11.2 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 8 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 393 far 2 83 3 - 3.0-9.1 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 4.6-10.0 HG LEU 93 - HB2 LEU 393 far 0 100 0 - 5.3-14.6 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.2-10.0 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 6.7-10.8 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 8.0-14.3 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 8.2-12.0 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 10 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.0 3.1=100 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 4.2-7.8 QD1 LEU 93 - HB2 LEU 393 far 0 100 0 - 4.4-11.8 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 4.7-9.2 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 5.3-9.8 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 5.6-9.4 HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 6.1-13.1 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.3-9.1 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.4-8.8 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 7.2-11.1 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 5 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 93 - HB2 LEU 393 far 5 100 5 - 2.6-10.3 QD1 LEU 89 - HB2 LEU 93 far 4 87 5 - 3.9-9.1 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 5.6-11.1 QD1 LEU 45 - HB2 LEU 93 far 0 78 0 - 7.7-13.8 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): 2 out of 6 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 OK 22 100 45 49 1.3-4.9 400=16, 8163/2.9=10, 1721/3.6=8, 3.6/459=7...(11) QG ARG 48 - HA ALA 95 far 0 99 0 - 5.2-8.6 QG ARG 48 - HA ALA 395 far 0 99 0 - 7.9-12.4 QG ARG 66 - HA ALA 95 far 0 81 0 - 9.5-13.9 QG ARG 66 - HA ALA 395 far 0 81 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 4 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 poor 18 100 43 43 1.3-4.9 399=15, 3.0/8163=8, 3.6/1721=7, 459/3.6=6...(10) HA LEU 87 - QB ALA 395 far 0 100 0 - 9.1-10.5 HA LEU 87 - QB ALA 95 far 0 100 0 - 9.3-11.3 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 6 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 7 71 10 - 2.9-5.5 QG GLN 105 - HA PRO 98 far 0 100 0 - 5.4-8.2 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 7.1-8.9 HG2 GLN 101 - HA PRO 398 far 0 71 0 - 8.2-13.1 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 11 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 398 far 0 92 0 - 3.5-5.7 QB GLU 54 - HA PRO 398 far 0 60 0 - 5.4-12.8 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 5.6-8.5 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.4-9.6 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.0-11.1 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 8.3-11.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 8.5-11.2 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 8.6-12.2 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.8-12.3 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.9-12.9 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 4 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 HA ALA 116 - HA PRO 398 far 0 65 0 - 6.9-11.0 HD2 PRO 98 - HA PRO 398 far 0 100 0 - 8.6-13.0 HA ALA 116 - HA PRO 98 far 0 65 0 - 8.7-12.4 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 5 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 - 3.8-4.2 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 5.0-6.2 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 6.2-8.4 HA GLU 99 - HB2 PRO 398 far 0 97 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 10 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 123 - HB2 PRO 398 far 0 92 0 - 3.0-5.9 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 5.2-12.2 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 6.5-9.3 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.6-11.8 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.6-11.7 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 8.8-12.1 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.1-13.5 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 9.3-13.0 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 9.3-13.2 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 3 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 HD2 PRO 98 - HB2 PRO 398 far 0 100 0 - 8.4-13.3 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 9.2-13.7 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 13 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA ALA 102 - HB VAL 104 far 0 37 0 - 4.5-6.8 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 4.7-6.3 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.4-5.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.5 HA PRO 98 - HB VAL 104 far 0 74 0 - 6.4-9.6 HA GLU 99 - HB3 PRO 398 far 0 97 0 - 6.4-9.6 HA GLU 99 - HB VAL 104 far 0 69 0 - 7.0-10.8 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 7.1-9.4 HA PRO 98 - HB3 PRO 398 far 0 100 0 - 8.6-12.2 HA PRO 98 - HB VAL 404 far 0 74 0 - 8.8-12.3 HA ALA 102 - HB VAL 404 far 0 37 0 - 9.4-12.7 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 9.7-13.0 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 14 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB VAL 104 far 0 74 0 - 3.8-7.0 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 4.5-8.5 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 4.6-7.4 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 5.6-11.0 QG GLN 105 - HB VAL 404 far 0 74 0 - 6.0-10.4 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 6.3-8.9 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 6.4-11.5 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 6.6-9.4 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 7.0-10.8 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 7.7-10.5 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 8.1-12.9 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 8.6-11.8 HB2 PRO 98 - HB3 PRO 398 far 0 100 0 - 9.3-13.0 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 7 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 4 41 10 - 4.0-6.4 HA ALA 116 - HB VAL 404 far 0 41 0 - 5.8-9.7 HD2 PRO 98 - HB3 PRO 398 far 0 100 0 - 6.9-11.8 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 7.8-12.7 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.1-12.4 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 9.3-14.8 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 15 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 3.3-15.3 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 4.9-7.3 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.2-8.6 QB GLU 54 - HA GLU 399 far 0 63 0 - 5.9-12.5 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.0-8.7 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.5-6.9 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 6.6-16.8 QG PRO 126 - HA GLU 99 far 0 78 0 - 7.0-16.6 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.6-11.9 HG3 GLN 101 - HA GLU 399 far 0 99 0 - 8.7-13.0 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 8.7-13.6 QB GLU 99 - HA GLU 399 far 0 100 0 - 8.8-12.0 HB2 GLN 101 - HA GLU 399 far 0 97 0 - 9.6-12.8 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.99: * QG GLU 99 + HA GLU 99 OK 99 100 100 99 2.6-3.4 3.4=97, 243/3.6=39, 1192/3.0=30, 1613/2034=21...(7) HG3 GLU 60 - HA PHE 350 far 0 72 0 - 4.8-8.8 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 5.6-8.2 QG GLU 99 - HA GLU 399 far 0 100 0 - 7.7-11.1 HB VAL 88 - HA PHE 50 far 0 74 0 - 8.6-13.3 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 8.8-17.9 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 8 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.0-4.8 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 4.8-9.0 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.6 HA PRO 98 - QB GLU 399 far 0 97 0 - 5.6-8.8 HA ALA 102 - QB GLU 99 far 0 85 0 - 6.7-8.1 HA ALA 102 - QB GLU 399 far 0 85 0 - 8.6-12.5 HA GLU 99 - QB GLU 399 far 0 100 0 - 8.8-12.0 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 7 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 6.9-12.5 QG GLU 99 - QB GLU 399 far 0 100 0 - 7.1-10.4 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 7.8-11.3 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 8.0-16.4 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 9.5-13.5 HB2 PRO 126 - HB2 GLU 113 far 0 33 0 - 9.6-27.5 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): 3 out of 7 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.3-2.7 3.0=100 HG2 ARG 103 + HA ILE 100 OK 69 87 83 96 1.8-4.2 3548=54, 2.9/3455=50, 1.8/3549=44, 2.5/3461=32...(10) HG2 ARG 123 + HA ILE 100 OK 22 99 35 64 2.7-6.4 625/422=17, ~4039=15, 3548=14, 1.8/3549=13...(9) HG2 ARG 123 - HA ILE 400 far 0 99 0 - 6.6-13.7 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 7.1-10.7 HB3 ARG 124 - HA ILE 400 far 0 90 0 - 8.5-17.7 HB ILE 100 - HA ILE 400 far 0 100 0 - 9.6-11.4 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 9 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 1.9-2.5 3.2=90, 1674/3.0=37, 1611/3.9=34, 4.4/474=26...(26) QD1 ILE 100 - HA ILE 100 far 4 83 5 - 3.3-4.2 QQG VAL 104 - HA ILE 100 far 2 63 3 - 3.3-5.2 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 6.3-8.3 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.2-9.2 QQG VAL 104 - HA ILE 400 far 0 63 0 - 7.3-9.9 HB3 LEU 96 - HA ILE 400 far 0 83 0 - 7.4-11.9 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 7.4-9.1 QG2 ILE 100 - HA ILE 400 far 0 100 0 - 7.6-9.8 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 3 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.4-4.0 3.9=100 HB3 LEU 122 - HA ILE 100 far 15 99 15 - 2.9-6.2 HG12 ILE 100 - HA ILE 400 far 0 100 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.95 A increased from 3.72 A): 1 out of 1 assignment used, quality = 0.98: * HG13 ILE 100 + HA ILE 100 OK 98 100 98 100 3.3-3.9 3.9=100 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 9 assignments used, quality = 0.93: QG2 ILE 100 + HA ILE 100 OK 82 83 100 100 1.9-2.5 3.2=90, 3.2/3482=32, 1674/3.0=31, 4.4/474=26...(26) QD1 LEU 122 + HA ILE 100 OK 40 97 60 70 1.8-5.0 4005=49, 4007/3461=13, 3543/3455=9, 3994/3496=7...(8) QD2 LEU 122 + HA ILE 100 OK 28 96 48 63 1.6-6.4 2.1/4005=44, 4008/3461=14, 3543/3455=6, 4038/3548=5...(8) ! QD1 ILE 100 - HA ILE 100 far 5 100 5 - 3.3-4.2 QQG VAL 104 - HA ILE 100 far 2 99 3 - 3.3-5.2 QQG VAL 104 - HA ILE 400 far 0 99 0 - 7.3-9.9 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 7.4-9.1 QG2 ILE 100 - HA ILE 400 far 0 83 0 - 7.6-9.8 QD2 LEU 122 - HA ILE 400 far 0 96 0 - 9.6-14.2 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 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-2.7 3.0=100 HA ILE 100 - HB ILE 400 far 0 100 0 - 9.6-11.4 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 9 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 97 2.1-2.5 3.2=78, ~1611=27, 3488/3495=21, 3472/3464=17...(16) QQG VAL 104 - HB ILE 100 poor 14 63 23 - 2.1-4.4 HB3 LEU 96 - HB ILE 100 far 0 83 0 - 4.2-7.0 HB3 LEU 96 - HB ILE 400 far 0 83 0 - 5.3-9.6 QQG VAL 104 - HB ILE 400 far 0 63 0 - 5.8-8.5 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 6.6-8.6 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 6.7-8.6 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 7.9-9.8 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 3 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 122 - HB ILE 100 far 2 99 3 - 2.5-7.2 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 7.3-10.5 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 2 assignments used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 0 100 0 - 8.1-11.3 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 9 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-2.5 631=85, ~1611=27, 3488/3495=26, 3489/1136=24...(15) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 122 - HB ILE 100 poor 19 96 20 - 1.8-7.5 QQG VAL 104 - HB ILE 100 poor 13 99 23 57 2.1-4.4 3591/3463=25, 3592/3464=17, 3501/3460=16, ~737=10...(6) QD1 LEU 122 - HB ILE 100 poor 9 97 25 38 1.8-6.3 4005/3.0=33, 3994/3495=4, ~425=4 QQG VAL 104 - HB ILE 400 far 0 99 0 - 5.8-8.5 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 6.7-8.6 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 7.9-9.8 QD1 LEU 122 - HB ILE 400 far 0 97 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 101 + HA GLN 101 OK 79 100 80 99 2.2-3.8 4089=62, ~437=28, ~3511=27, 3.5/475=27...(27) HB3 PRO 58 - HA GLN 101 far 0 87 0 - 6.1-8.0 HB3 PRO 58 - HA GLN 401 far 0 87 0 - 6.3-7.8 HG3 GLN 101 - HA GLN 401 far 0 100 0 - 6.5-9.9 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 6.5-8.3 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.6-7.5 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 8.1-12.6 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 8.3-10.6 HB2 GLU 125 - HA GLN 401 far 0 100 0 - 8.7-17.8 QB GLU 99 - HA GLN 401 far 0 97 0 - 9.4-13.1 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.81 A increased from 3.59 A): 1 out of 6 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.0-3.7 3.8=100 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 5.0-7.5 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.5-6.9 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 5.9-8.5 HG2 GLN 101 - HA GLN 401 far 0 98 0 - 6.5-9.9 QG GLU 99 - HA GLN 401 far 0 65 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 101 - HB2 GLN 401 far 0 100 0 - 8.3-10.6 HA GLN 101 - HB2 GLU 425 far 0 84 0 - 8.7-17.8 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 9.6-14.1 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 13 assignments used, quality = 0.97: * HG2 GLN 101 + HB2 GLN 101 OK 97 98 100 99 2.2-2.9 3.0=87, 3511/1.8=63, ~4089=18, 4.9/3535=18...(17) QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.5-6.7 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 5.2-7.5 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 5.2-12.9 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 5.4-10.1 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 5.8-9.1 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 6.7-11.4 HG2 GLN 101 - HB2 GLU 425 far 0 80 0 - 7.2-16.8 HG3 GLU 60 - HB2 GLN 101 far 0 97 0 - 8.8-15.5 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 9.0-17.6 HG3 GLU 60 - HB2 GLU 125 far 0 78 0 - 9.0-21.1 HB2 PRO 58 - HB2 GLU 125 far 0 46 0 - 9.1-18.5 HG3 GLU 60 - HB2 GLN 401 far 0 97 0 - 9.3-15.1 Violated in 1 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 402 far 0 83 0 - 5.7-10.3 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 7.5-9.9 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 5 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 poor 11 60 45 40 1.7-3.1 2.3/1796=22, 3437/2.9=9, 3448=9, 3438/5.3=6 HA GLU 99 - QB ALA 102 far 2 85 3 - 2.6-4.5 HA GLU 99 - QB ALA 402 far 0 85 0 - 9.4-12.0 HA PRO 98 - QB ALA 402 far 0 60 0 - 9.9-11.8 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 18 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 82 - HA LEU 86 far 0 69 0 - 5.8-9.9 QB ARG 123 - HA ARG 103 far 0 78 0 - 5.9-11.1 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 6.1-11.5 QB ARG 123 - HA ARG 403 far 0 78 0 - 6.7-11.4 QB ARG 70 - HA LEU 86 far 0 55 0 - 6.9-10.0 HG LEU 93 - HA ARG 103 far 0 100 0 - 7.0-11.1 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 7.1-9.4 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 7.7-13.3 QB GLN 82 - HA LEU 386 far 0 69 0 - 7.8-10.4 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 8.3-14.0 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.4-12.7 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 8.5-13.0 QB ARG 70 - HA LEU 386 far 0 55 0 - 8.7-13.7 QG PRO 75 - HA LEU 386 far 0 65 0 - 9.0-14.5 HG LEU 93 - HA LEU 386 far 0 69 0 - 9.2-16.7 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.2-10.8 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 9.3-16.9 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 20 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 - HA ARG 103 far 2 85 3 - 3.3-6.6 HB3 GLU 125 - HA ARG 103 far 2 83 3 - 3.1-12.8 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 5.3-10.7 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 5.4-10.3 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 6.6-18.5 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 6.6-12.2 HB2 ARG 124 - HA ARG 403 far 0 87 0 - 6.8-16.6 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 7.2-12.7 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.5-12.3 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 7.6-11.5 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 7.7-12.0 HG LEU 118 - HA ARG 103 far 0 85 0 - 7.7-9.9 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 8.0-10.8 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 9.3-12.9 HB2 LEU 93 - HA LEU 386 far 0 58 0 - 9.4-16.5 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 9.5-12.8 QB ALA 61 - HA LEU 386 far 0 47 0 - 9.5-14.2 QB ALA 61 - HA LEU 86 far 0 47 0 - 9.5-11.5 HB2 ARG 74 - HA LEU 386 far 0 67 0 - 9.9-15.9 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 9 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.8-3.8 3552=99, 2.5/3544=65, 3560/3.0=54, 2.5/3545=48...(14) QD ARG 124 - HA ARG 103 far 0 76 0 - 4.5-14.0 QD ARG 124 - HA ARG 403 far 0 76 0 - 5.7-16.4 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 6.3-8.8 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.0-13.2 HA LEU 73 - HA LEU 86 far 0 65 0 - 8.2-11.0 HD2 ARG 70 - HA LEU 386 far 0 57 0 - 8.4-13.8 HA LEU 73 - HA LEU 386 far 0 65 0 - 9.1-13.9 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.5-11.3 Violated in 1 structures by 0.01 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 5.6-8.9 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 5.6-8.5 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 8.3-11.0 HA2 GLY 57 - HB2 ARG 103 far 0 68 0 - 8.5-14.4 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 8.6-14.9 HA LEU 118 - HB2 ARG 403 far 0 97 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 3.07 A increased from 2.59 A): 2 out of 5 assignments used, quality = 1.00: * HG2 ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 LEU 122 + HB2 ARG 103 OK 32 92 45 78 1.7-5.0 3.1/3543=23, 568/1.8=17, 3.1/3543=14, ~3556=13...(15) HB ILE 100 - HB2 ARG 103 far 2 87 3 - 3.1-6.4 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 4.2-9.3 HG2 ARG 123 - HB2 ARG 403 far 0 97 0 - 8.1-15.3 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.3 3.3=100 QD ARG 124 - HB2 ARG 103 far 2 76 3 - 3.9-11.9 QD ARG 124 - HB2 ARG 403 far 0 76 0 - 7.2-17.9 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.5-10.5 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.6-14.2 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 7 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 4.4-6.5 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.8-8.2 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.1-10.1 HB3 GLN 101 - HA VAL 404 far 0 92 0 - 8.5-11.4 QB ARG 123 - HA VAL 404 far 0 99 0 - 9.0-13.3 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 10.0-13.3 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 8 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 QD1 LEU 122 + HA VAL 104 OK 38 100 80 48 1.8-4.0 726/3.0=14, 3994/3572=10, 3559/5.3=6, 4007/7.3=6...(10) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 3.2-6.3 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 4.2-7.7 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 5.0-7.0 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 8.5-11.3 QQG VAL 104 - HA VAL 404 far 0 100 0 - 8.6-10.7 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 9.2-12.3 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 20 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-2.8 3.0=100 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 4.7-7.8 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 5.1-10.6 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 5.3-11.3 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 5.6-9.4 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 6.4-11.3 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 6.5-7.4 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 6.8-11.0 HA GLU 113 - HB VAL 404 far 0 100 0 - 7.2-11.5 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.0-10.2 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.1-8.2 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 8.4-12.8 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 8.4-15.8 HA GLU 113 - HB VAL 104 far 0 100 0 - 8.6-11.4 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 9.3-12.7 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 9.6-14.2 HD2 PRO 126 - HB3 PRO 98 far 0 45 0 - 9.6-21.5 HD3 PRO 58 - HB3 PRO 98 far 0 58 0 - 9.8-12.4 HA LEU 62 - HB VAL 104 far 0 90 0 - 9.9-14.7 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 1 out of 20 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 - HB VAL 104 poor 15 100 45 34 2.0-5.9 452/3.0=12, 726/728=12, 3994/7.3=5, 4015/7.7=5...(6) QG2 ILE 100 - HB3 PRO 398 poor 13 39 33 - 1.5-4.0 QD1 ILE 100 - HB VAL 104 far 5 99 5 - 2.4-7.3 QD1 ILE 100 - HB3 PRO 398 far 0 71 0 - 3.4-6.0 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.0-7.5 QD2 LEU 122 - HB3 PRO 398 far 0 73 0 - 4.3-10.2 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 4.7-6.9 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 5.8-8.2 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 6.5-9.7 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 6.8-7.7 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 7.0-10.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 7.3-8.1 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 7.3-9.5 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.3-12.1 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 7.3-11.8 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 7.4-10.1 QQG VAL 104 - HB VAL 404 far 0 100 0 - 7.5-10.1 QD2 LEU 122 - HB VAL 404 far 0 100 0 - 8.5-13.9 QD1 LEU 122 - HB VAL 404 far 0 100 0 - 8.9-13.7 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 8 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 2 97 3 - 2.7-6.0 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 4.4-8.2 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 4.7-9.3 QB GLU 114 - HA GLN 105 far 0 85 0 - 5.8-9.5 QB GLU 114 - HA GLN 405 far 0 85 0 - 6.2-9.9 HB3 PRO 58 - HA GLN 405 far 0 83 0 - 9.2-12.0 QG PRO 126 - HA GLN 405 far 0 65 0 - 9.4-20.6 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 5 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-2.9 3.3=89, 3605/3.0=40, 3599/3279=25, ~1216=25...(9) HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.5-9.8 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.2-11.0 HG2 GLU 114 - HA GLN 405 far 0 97 0 - 8.3-13.0 HB2 PRO 58 - HA GLN 405 far 0 99 0 - 8.8-12.4 Violated in 1 structures by 0.01 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 11 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 121 - QB GLN 405 poor 20 100 20 - 2.4-6.0 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.5-3.9 QA GLY 127 - QB GLN 405 far 0 99 0 - 3.7-17.1 QA GLY 127 - QB GLN 105 far 0 99 0 - 6.7-18.5 HA GLN 91 - QB GLN 105 far 0 100 0 - 7.8-11.9 HA PRO 112 - QB GLN 105 far 0 99 0 - 8.3-10.7 HA PHE 92 - QB GLN 105 far 0 85 0 - 8.3-12.0 HA GLN 91 - QB GLN 405 far 0 100 0 - 8.6-13.8 QA GLY 121 - QB GLN 105 far 0 100 0 - 9.6-11.5 HA PRO 112 - QB GLN 405 far 0 99 0 - 9.7-13.6 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 6 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 5.3-8.1 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 7.2-8.7 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 8.3-12.1 HB2 PRO 58 - QB GLN 405 far 0 99 0 - 8.3-11.1 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 20 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLN 64 - HA ALA 61 far 8 84 10 - 2.8-5.0 QB GLN 107 - HA ARG 108 far 0 61 0 - 3.9-4.9 HB VAL 88 - HA ALA 61 far 0 67 0 - 5.5-9.6 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 5.6-12.7 QG GLU 125 - HA GLN 107 far 0 100 0 - 5.7-15.9 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 6.2-9.6 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.9-9.8 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 7.2-21.4 QB GLN 107 - HA ARG 408 far 0 61 0 - 8.0-14.8 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 8.0-10.9 QG GLU 125 - HA ARG 408 far 0 60 0 - 8.4-21.4 HB VAL 119 - HA ARG 108 far 0 30 0 - 8.5-12.9 QG GLU 125 - HA GLN 407 far 0 100 0 - 8.8-22.6 HB VAL 88 - HA ALA 361 far 0 67 0 - 8.9-12.8 HB2 LEU 87 - HA ALA 61 far 0 57 0 - 9.1-11.3 QG GLU 125 - HA ARG 108 far 0 60 0 - 9.2-17.9 HB VAL 119 - HA ARG 408 far 0 30 0 - 9.2-16.3 HB VAL 119 - HA GLN 107 far 0 60 0 - 9.3-11.8 HB VAL 119 - HA ALA 61 far 0 54 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 9 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-2.5 3.4=100 HG3 GLN 59 - HA ALA 361 far 5 91 5 - 3.5-7.5 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.3-6.5 QG GLN 107 - HA ARG 408 far 0 61 0 - 7.1-14.1 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 7.2-8.4 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 8.4-10.4 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 9.2-12.9 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 9.2-13.1 QG GLN 107 - HA GLN 407 far 0 100 0 - 10.0-17.4 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 6 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 5 96 5 - 3.9-4.9 HA LEU 122 - QB GLN 107 far 0 89 0 - 5.5-8.1 HA ARG 108 - QB GLN 407 far 0 96 0 - 8.0-14.8 HA ARG 123 - QB GLN 107 far 0 100 0 - 8.6-11.2 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.7-10.2 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 4 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 107 far 0 97 0 - 9.2-12.1 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 9.8-13.6 QG GLN 107 - QB GLN 407 far 0 100 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.2-9.5 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 5.8-11.7 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.3-9.6 HG LEU 93 - HA PRO 409 far 0 99 0 - 6.4-13.7 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.3-9.3 HB2 PRO 109 - HA PRO 409 far 0 100 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.95: QB GLU 114 + HA PRO 109 OK 89 99 93 98 1.6-4.0 3856=65, 2.5/3867=44, 1282/573=43, 3857/553=38...(10) * HG2 PRO 109 + HA PRO 109 OK 57 100 60 96 3.9-4.0 3.8=89, 1254/3.6=31, 6.4/3711=17, 1247/5.9=16...(6) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 4.8-6.6 QB GLU 114 - HA PRO 409 far 0 99 0 - 6.8-12.6 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.1-9.4 HG2 PRO 109 - HA PRO 409 far 0 100 0 - 7.4-14.8 QB GLN 59 - HA PRO 109 far 0 100 0 - 8.5-12.8 HB2 LEU 118 - HA PRO 409 far 0 92 0 - 8.7-14.4 QB GLN 105 - HA PRO 409 far 0 97 0 - 8.7-12.2 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.0-10.4 QB GLN 59 - HA PRO 409 far 0 100 0 - 9.6-13.9 HB2 PRO 112 - HA PRO 409 far 0 99 0 - 9.8-15.1 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 2 assignments used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 109 - HA PRO 409 far 0 100 0 - 8.3-15.5 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 3 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 HA PRO 109 - HB2 PRO 409 far 0 100 0 - 9.2-16.8 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): 2 out of 15 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 OK 72 99 90 81 1.7-3.5 3856/2.3=33, 1282/3704=26, 3857/3702=19, ~3867=17...(10) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.0-5.4 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 5.5-12.0 QB GLN 59 - HB3 PRO 126 far 0 97 0 - 6.0-19.1 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.3-8.8 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 6.8-13.5 HG2 PRO 109 - HB2 PRO 409 far 0 100 0 - 7.6-13.9 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 7.6-11.5 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 7.8-10.8 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 7.9-13.8 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.2-8.9 HB2 GLU 60 - HB3 PRO 126 far 0 78 0 - 8.2-23.1 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 8.7-12.2 QB GLN 105 - HB3 PRO 426 far 0 93 0 - 9.1-18.9 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 109 - HB2 PRO 409 far 0 100 0 - 8.4-14.8 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 7 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 4.5-9.2 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.2-7.0 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 7.0-13.8 HA2 GLY 110 - HA3 GLY 410 far 0 100 0 - 7.7-14.6 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 8.7-11.2 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 5.0-5.9 HB2 SER 111 - HA2 GLY 410 far 0 60 0 - 5.0-13.7 HA3 GLY 110 - HA2 GLY 410 far 0 100 0 - 7.7-14.6 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 18 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 - HA PRO 112 far 0 90 0 - 4.3-6.2 QB GLN 59 - HA PRO 412 far 0 96 0 - 4.7-8.7 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 4.9-6.7 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.1-7.9 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 5.3-8.3 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 6.2-9.5 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 6.5-10.2 QB GLU 85 - HA PRO 112 far 0 71 0 - 6.7-10.0 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 6.7-10.2 QB GLU 114 - HA PRO 412 far 0 90 0 - 6.9-9.7 QB GLU 85 - HA PRO 412 far 0 71 0 - 8.0-13.9 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 8.2-13.1 QB GLN 105 - HA PRO 112 far 0 100 0 - 8.3-10.7 QG PRO 126 - HA PRO 112 far 0 57 0 - 8.6-22.4 HB2 GLU 60 - HA PRO 112 far 0 63 0 - 9.2-12.7 QB GLN 105 - HA PRO 412 far 0 100 0 - 9.7-13.6 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 6.0-10.0 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PHE 92 - HB2 PRO 412 poor 12 95 33 40 3.1-6.2 ~1166=27, 3228/8210=5, 3.7/152=5, 3228/3752=4...(6) HA GLN 91 - HB2 PRO 412 lone 6 97 35 18 1.4-4.9 1042/1.8=11, 1049/2.3=4, 3769/3.0=2, 108/152=2 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 4.1-7.0 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 4.4-7.5 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.2-8.7 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 5.3-8.3 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.4-7.0 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 6.7-10.1 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 8.3-14.0 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 8.5-12.3 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 8.8-11.7 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.5-9.0 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 10.0-13.2 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 14 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 93 - HA GLU 413 lone 3 83 30 11 1.4-9.3 2.1/3845=6, 3.0/3854=5 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 4.1-12.9 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 4.1-10.1 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.1-9.0 HG LEU 93 - HA GLU 113 far 0 83 0 - 7.0-12.2 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.2-8.5 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 7.6-11.1 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.7-10.6 HG LEU 68 - HA ARG 366 far 0 37 0 - 9.2-12.2 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 9.2-11.1 QB GLU 76 - HA ARG 66 far 0 32 0 - 9.3-14.3 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 9.8-13.2 QB GLU 76 - HA ARG 366 far 0 32 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.81 A increased from 3.39 A): 1 out of 11 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.7 1431=100, 1.8/1429=77, 3851/3.0=72, 1267/2.9=57...(13) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 4.4-6.3 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 5.2-9.6 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 5.7-9.7 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 6.4-12.1 HB2 MET 83 - HA ARG 66 far 0 57 0 - 6.6-11.8 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 6.8-10.4 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 8.1-11.3 HB2 MET 83 - HA ARG 366 far 0 57 0 - 8.3-13.8 HG3 GLU 67 - HA ARG 366 far 0 26 0 - 8.7-11.7 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 9.0-11.8 Violated in 3 structures by 0.01 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 17 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-3.2 1429=100, 1.8/1431=71, 1266/2.9=50, ~3851=39...(14) HG3 GLN 59 - HA GLU 113 far 7 90 8 - 3.6-6.7 QB GLU 90 - HA ARG 366 far 0 56 0 - 4.5-6.9 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 4.8-10.6 QB GLU 90 - HA ARG 66 far 0 56 0 - 5.7-8.5 QB GLU 90 - HA GLU 413 far 0 99 0 - 5.8-8.5 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 6.0-9.1 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.6-8.5 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.0-9.9 HG3 GLN 59 - HA ARG 366 far 0 47 0 - 8.1-13.5 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 8.4-10.9 HG3 GLN 64 - HA ARG 366 far 0 46 0 - 8.5-13.8 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.1-11.6 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 9.3-11.9 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 9.5-11.3 QB GLU 90 - HA GLU 113 far 0 99 0 - 9.9-12.8 QG GLN 107 - HA GLU 113 far 0 65 0 - 9.9-11.8 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 23 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 413 far 2 99 3 - 3.1-7.4 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 3.9-9.6 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 4.1-12.9 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 4.8-15.5 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.0-6.1 HA3 GLY 94 - HB2 GLU 413 far 0 97 0 - 5.4-12.4 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.6-6.3 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.7-7.2 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 6.4-9.4 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 7.0-9.8 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 7.5-9.4 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 7.6-11.1 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 7.7-12.2 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 7.7-11.9 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.9-9.9 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 8.0-13.3 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 8.0-14.6 HA VAL 104 - QB GLU 99 far 0 59 0 - 8.5-10.1 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 8.7-17.3 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 9.8-13.2 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 9.8-11.0 HD2 PRO 126 - HB2 GLU 113 far 0 73 0 - 9.8-25.0 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 2 out of 13 assignments used, quality = 0.99: * HG3 GLU 113 + HB2 GLU 113 OK 96 100 100 96 2.2-2.7 3851=86, 1431/3.0=31, 1267/3829=23, ~1429=18...(7) HG3 GLU 81 + HB2 GLU 81 OK 63 66 100 95 2.2-3.0 2.9=92, 2913/4.0=20, 1058/4.6=18 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 4.3-10.1 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 6.1-10.5 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.2-8.6 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 6.8-14.6 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 7.0-16.4 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 7.9-17.0 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 8.0-12.6 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 8.3-10.5 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 8.5-11.1 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.0-13.4 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 9.5-17.0 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 14 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 far 4 49 8 - 2.8-7.3 QG GLN 82 - HB2 GLU 381 far 1 49 3 - 3.1-10.2 QB GLU 90 - HB2 GLU 413 far 0 99 0 - 4.0-8.9 HG3 GLN 71 - HB2 GLU 81 far 0 55 0 - 4.6-14.0 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 5.9-9.5 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 6.9-10.1 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 7.5-13.4 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 8.1-16.2 QB GLU 90 - HB2 GLU 113 far 0 99 0 - 9.4-13.4 QG GLN 107 - QB GLU 99 far 0 31 0 - 9.7-12.2 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.8-12.4 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 9.9-15.7 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 501 from c13no.peaks (4.09, 4.09, 59.29 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HA GLU 114 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 59 59 - 100 Peak 502 from c13no.peaks (2.27, 4.09, 59.29 ppm; 3.63 A increased from 3.23 A): 1 out of 19 assignments used, quality = 1.00: * HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-3.6 1446=100, 3864/3.0=53, ~3869=33, 3865/3.6=33...(8) QG GLU 54 - HA TYR 52 far 0 67 0 - 5.5-7.7 QB GLN 107 - HA GLU 114 far 0 60 0 - 5.6-6.7 HB2 LEU 89 - HA GLU 414 far 0 100 0 - 6.6-13.2 HB VAL 119 - HA GLU 114 far 0 100 0 - 6.6-9.8 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 6.8-11.2 QB GLN 107 - HA GLU 414 far 0 60 0 - 6.9-11.8 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 6.9-10.8 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.9-8.6 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.9-9.7 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.0-10.1 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 7.1-13.2 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 7.2-9.8 QG GLU 54 - HA TYR 352 far 0 67 0 - 7.6-9.3 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 8.1-11.4 HB VAL 119 - HA GLU 414 far 0 100 0 - 8.5-12.9 HB VAL 119 - HA TYR 52 far 0 69 0 - 8.7-11.3 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 9.1-13.5 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 9.3-12.0 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 23 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HA TYR 52 poor 18 61 30 - 1.8-5.4 HG2 PRO 109 - HA GLU 414 far 5 99 5 - 2.7-9.0 HB2 GLU 60 - HA TYR 352 far 5 61 8 - 2.3-6.1 HB2 LEU 118 - HA GLU 114 far 2 99 3 - 3.2-6.7 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 3.7-7.6 QB GLN 59 - HA TYR 352 far 0 68 0 - 3.8-6.6 QB GLN 59 - HA GLU 114 far 0 100 0 - 5.2-7.6 QB GLN 105 - HA GLU 414 far 0 85 0 - 5.6-9.4 QB GLU 114 - HA GLU 414 far 0 100 0 - 5.8-10.5 QB GLN 59 - HA TYR 52 far 0 68 0 - 6.2-8.5 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.3-9.3 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 6.8-10.2 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 6.9-8.1 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 7.1-10.4 QG GLU 90 - HA GLU 414 far 0 68 0 - 7.4-11.9 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 8.1-11.3 HB3 GLN 64 - HA TYR 352 far 0 38 0 - 8.4-11.8 QB GLN 59 - HA GLU 414 far 0 100 0 - 8.6-10.8 QB GLN 105 - HA GLU 114 far 0 85 0 - 9.4-12.4 HB2 LEU 118 - HA GLU 414 far 0 99 0 - 9.5-14.4 QB GLU 85 - HA GLU 414 far 0 98 0 - 9.7-15.7 HG3 PRO 98 - HA TYR 352 far 0 61 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 4.17 A increased from 3.34 A): 1 out of 13 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.2-4.2 4.0=100 HG2 GLU 60 - HA TYR 352 far 6 56 10 - 3.1-6.5 QG GLN 105 - HA GLU 414 far 2 97 3 - 4.0-8.0 HG2 GLU 60 - HA TYR 52 lone 0 56 50 1 2.5-7.0 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 6.1-7.9 HG2 GLU 114 - HA GLU 414 far 0 100 0 - 7.0-12.9 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 7.6-10.8 HG2 GLN 101 - HA GLU 414 far 0 90 0 - 7.9-12.7 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 8.0-10.5 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 8.4-11.0 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 8.8-12.6 QG GLN 105 - HA GLU 114 far 0 97 0 - 8.9-12.3 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 9.1-13.8 Violated in 3 structures by 0.01 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLU 114 - QB GLU 414 far 0 100 0 - 5.8-10.5 HD2 PRO 58 - QB GLU 114 far 0 100 0 - 9.3-11.7 HA ALA 63 - QB GLU 114 far 0 93 0 - 9.5-11.6 HA GLU 85 - QB GLU 114 far 0 93 0 - 9.8-13.7 HA GLU 85 - QB GLU 414 far 0 93 0 - 9.9-15.8 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 10 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 - 4.4-5.8 HB VAL 119 - QB GLU 114 far 0 100 0 - 6.2-9.6 HG3 GLU 114 - QB GLU 414 far 0 100 0 - 6.3-12.3 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 6.5-12.9 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.9-9.8 QB GLN 107 - QB GLU 414 far 0 60 0 - 7.6-12.4 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 7.8-9.8 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 8.5-12.0 HB VAL 119 - QB GLU 414 far 0 100 0 - 9.7-13.5 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 8 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 QG GLN 105 - QB GLU 414 far 0 97 0 - 4.9-7.9 QG GLN 105 - QB GLU 114 far 0 97 0 - 6.4-10.2 HG2 GLU 114 - QB GLU 414 far 0 100 0 - 7.7-13.2 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.3-10.1 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 8.6-11.7 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 9.2-12.9 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 513 from c13no.peaks (3.94, 3.94, 55.53 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 115 + HA ALA 115 OK 100 100 - 100 HA ALA 116 + HA ALA 116 OK 88 88 - 100 Peak 514 from c13no.peaks (1.41, 3.94, 55.53 ppm; 3.10 A): 1 out of 8 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 416 far 2 95 3 - 3.4-6.6 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.4-3.8 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.6-8.9 QB ALA 115 - HA ALA 415 far 0 100 0 - 5.1-7.7 HG LEU 62 - HA ALA 416 far 0 88 0 - 6.5-10.1 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.7-9.1 HG LEU 62 - HA ALA 415 far 0 96 0 - 8.6-12.3 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 11 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 415 far 0 96 0 - 3.4-6.6 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.4-3.8 HA ALA 115 - QB ALA 415 far 0 100 0 - 5.1-7.7 HA LEU 89 - QB ALA 115 far 0 100 0 - 5.3-6.7 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.5-7.4 HA GLN 59 - QB ALA 415 far 0 85 0 - 5.6-7.8 HA LEU 89 - QB ALA 415 far 0 100 0 - 6.1-10.4 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.4-8.5 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.0-12.7 QA GLY 106 - QB ALA 415 far 0 92 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 4 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 416 far 0 100 0 - 3.4-5.0 QB ALA 116 - HA ALA 415 far 0 95 0 - 3.6-6.0 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.8-5.0 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 11 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 116 - QB ALA 416 far 0 100 0 - 3.4-5.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 3.6-6.0 HA LEU 89 - QB ALA 416 far 0 97 0 - 4.1-8.3 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.8-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.8-7.8 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 8.1-12.2 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 8.3-12.8 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.5-10.1 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.7-10.0 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.2-10.8 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 9 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 ALA 417 far 2 78 3 - 3.0-7.6 QG ARG 108 - HA ALA 417 far 0 99 0 - 5.6-11.5 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 6.1-10.8 QB ALA 63 - HA ALA 117 far 0 65 0 - 6.3-7.8 QB ALA 117 - HA ALA 417 far 0 100 0 - 7.2-9.9 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 7.5-10.8 QB ALA 63 - HA GLU 353 far 0 62 0 - 9.0-11.3 QB ALA 63 - HA ALA 417 far 0 65 0 - 9.9-12.6 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 13 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 8 49 50 32 1.9-3.6 2247/3.6=16, 2225=14, 3.0/863=6 HA GLU 60 - QB ALA 363 far 0 49 0 - 5.2-6.8 HA ALA 117 - QB ALA 63 far 0 64 0 - 6.3-7.8 HA THR 56 - QB ALA 63 far 0 57 0 - 6.8-8.7 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.9-8.4 HA ALA 117 - QB ALA 417 far 0 100 0 - 7.2-9.9 HA GLU 60 - QB ALA 117 far 0 87 0 - 7.3-8.7 HA GLU 67 - QB ALA 363 far 0 31 0 - 7.6-9.6 HA THR 56 - QB ALA 117 far 0 96 0 - 7.9-11.8 HA THR 56 - QB ALA 363 far 0 57 0 - 8.1-11.2 HA GLU 53 - QB ALA 363 far 0 61 0 - 9.0-11.3 HA ALA 117 - QB ALA 363 far 0 64 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 QB GLN 105 - HA LEU 418 lone 0 68 30 0 2.7-6.6 QB GLU 114 - HA LEU 118 far 0 99 0 - 4.7-7.3 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 5.8-9.7 HG2 PRO 109 - HA LEU 418 far 0 92 0 - 6.1-11.1 QB GLN 59 - HA LEU 118 far 0 97 0 - 6.9-8.3 QB GLN 105 - HA LEU 118 far 0 68 0 - 7.8-9.9 HG3 PRO 98 - HA LEU 418 far 0 85 0 - 9.3-15.6 HG3 PRO 97 - HA LEU 118 far 0 81 0 - 9.3-13.8 QB GLU 114 - HA LEU 418 far 0 99 0 - 9.3-13.2 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 9.5-15.0 QB GLN 59 - HA LEU 418 far 0 97 0 - 9.6-11.5 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 4 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 102 - HA LEU 418 far 0 83 0 - 4.4-9.0 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 8.4-13.4 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.89 A increased from 3.46 A): 1 out of 11 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.5-3.7 888=96, 2.1/887=93, 3912/3.0=63, ~3916=36...(10) HG LEU 122 - HA LEU 118 far 18 100 18 - 3.1-5.6 HB3 GLN 101 - HA LEU 418 far 0 90 0 - 4.3-9.9 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 5.3-13.7 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.3-9.9 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 6.6-10.5 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 7.7-9.8 HG LEU 118 - HA LEU 418 far 0 100 0 - 8.7-13.1 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 9.2-13.6 HB3 GLN 101 - HA LEU 118 far 0 90 0 - 9.5-12.3 HB3 GLU 113 - HA LEU 418 far 0 90 0 - 9.9-14.5 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 8 assignments used, quality = 0.52: QD2 LEU 118 + HA LEU 118 OK 52 89 60 98 2.4-3.1 887=89, 2.1/528=40, 3916/3.0=35, ~3921=19...(8) ! QD1 LEU 118 - HA LEU 118 poor 20 100 20 98 2.9-4.1 2.1/887=68, 3.9=46, 2.1/528=40, 3921/3.0=37...(10) QD1 LEU 93 - HA LEU 418 far 0 100 0 - 4.1-7.6 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 5.7-10.7 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 6.7-12.7 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 7.9-10.7 QD2 LEU 118 - HA LEU 418 far 0 89 0 - 8.0-12.7 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 8.4-11.6 Violated in 18 structures by 0.86 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 10 assignments used, quality = 0.60: * QD2 LEU 118 + HA LEU 118 OK 60 100 60 100 2.4-3.1 887=100, 2.1/528=40, 3916/3.0=39, ~3921=19...(9) QD1 LEU 118 - HA LEU 118 poor 18 89 20 - 2.9-4.1 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 4.1-7.6 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.5-7.9 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 5.7-10.7 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 6.7-12.7 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 7.9-10.7 QD2 LEU 118 - HA LEU 418 far 0 100 0 - 8.0-12.7 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 8.4-11.6 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 9.7-12.8 Violated in 18 structures by 0.86 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 6.3-8.8 HA LEU 118 - HB2 LEU 418 far 0 100 0 - 9.5-15.0 HA2 GLY 57 - HB2 LEU 118 far 0 90 0 - 9.7-13.0 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 9.8-15.4 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 4 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 418 far 0 83 0 - 6.5-10.6 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 8.0-10.7 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 9.1-14.3 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 12 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 far 8 100 8 - 4.1-6.7 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 5.0-9.5 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.4-8.7 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 6.1-11.5 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 7.2-15.1 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 7.3-10.4 HG LEU 118 - HB2 LEU 418 far 0 100 0 - 8.7-13.6 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 8.9-13.4 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.0-12.4 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 9.1-12.3 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 9.1-14.1 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 9 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.7 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-2.3 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 12 100 13 - 3.0-6.4 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 5.9-11.2 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 6.1-9.5 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 7.3-14.0 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 8.2-13.0 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 8.6-11.8 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 10.0-13.4 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 11 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.2-2.7 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 10 83 13 - 3.0-6.4 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.7-9.1 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 5.9-11.2 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 6.1-9.5 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 7.3-14.0 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 8.2-13.0 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 8.6-11.8 QG2 ILE 100 - HB2 LEU 418 far 0 92 0 - 9.9-14.5 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 10.0-13.4 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 12 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.1-7.7 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 8.3-13.9 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 8.4-13.4 HA2 GLY 57 - HB3 LEU 118 far 0 90 0 - 8.8-11.9 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 22 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HB3 LEU 118 far 2 99 3 - 3.4-6.5 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 4.0-8.5 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.2-8.0 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 5.7-7.6 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 7.0-12.6 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 7.8-9.2 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 8.4-13.5 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 8.7-11.3 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 9.1-14.3 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 1 out of 18 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HB3 LEU 118 far 3 100 3 - 4.2-5.8 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.7-7.3 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 6.4-10.6 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 6.5-10.6 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 6.9-14.1 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 7.4-10.6 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 8.2-13.1 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.9-12.1 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 8.9-10.9 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 10.0-14.8 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 12 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.3 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.3-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 4.3-7.5 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 5.6-9.7 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 6.9-12.2 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 7.5-10.3 HB3 LEU 96 - HB3 LEU 418 far 0 96 0 - 8.2-13.6 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 8.4-13.5 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 17 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.3 3.1=100 QD2 LEU 86 -?HB3 LEU 73 far 2 32 8 - 3.0-7.0 QG1 VAL 77 -?HB3 LEU 73 far 1 49 3 - 3.5-6.4 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 4.3-7.5 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 4.5-8.0 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.6-9.7 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 6.9-12.2 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 7.5-10.3 HB3 LEU 96 - HB3 LEU 418 far 0 100 0 - 8.2-13.6 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 8.4-13.5 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 9 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-2.9 3.0=100 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 4.4-9.3 QB GLN 107 - HA VAL 119 far 0 60 0 - 4.4-6.2 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 4.9-6.0 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 5.5-8.8 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 7.7-11.4 QG GLU 54 - HA VAL 119 far 0 99 0 - 7.9-12.4 HG2 PRO 97 - HA VAL 419 far 0 93 0 - 9.4-14.5 HB VAL 119 - HA VAL 419 far 0 100 0 - 10.0-13.8 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 2 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.0-2.7 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 8.5-10.7 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 2 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.2-3.0 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 7.1-9.5 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 2 assignments used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-2.9 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 10.0-13.8 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 2 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB VAL 419 far 0 100 0 - 6.7-9.9 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 - 5.5-8.6 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 7.0-10.5 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 2.3-3.0 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 2.2-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 2 68 3 - 3.2-13.9 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 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 2.3-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 4.7-14.3 Violated in 0 structures by 0.00 A. Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 6.2-10.6 QB TYR 52 - HB3 ASP 420 far 0 83 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.4-8.4 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.5-6.9 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 2.5-3.7 3.7=100 HB3 GLU 125 - HA LEU 122 lone 8 100 45 19 2.6-8.6 1337/6.9=16, 3607/4.4=3 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.3-7.0 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.2-9.7 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 5 assignments used, quality = 0.43: QD2 LEU 122 + HA LEU 122 OK 43 100 45 97 1.9-3.7 934=56, 3991/2.9=30, 569/3.0=20, ~4014=17...(19) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.7-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.3-7.3 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.5-9.1 QQG VAL 104 - HA LEU 422 far 0 100 0 - 7.9-10.8 Violated in 13 structures by 0.49 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 5 assignments used, quality = 0.43: * QD2 LEU 122 + HA LEU 122 OK 43 100 45 97 1.9-3.7 934=56, 3991/2.9=30, 570/3.0=20, ~4014=17...(19) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.7-4.1 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.3-7.3 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.5-9.1 QQG VAL 104 - HA LEU 422 far 0 100 0 - 7.9-10.8 Violated in 13 structures by 0.49 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 4.1-5.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 5.2-9.7 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 9.1-13.4 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 7 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-2.7 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 46 87 63 85 2.0-5.9 3556/3.1=26, 4000/1.8=20, 1.8/448=18, 3556/3.1=18...(16) HB3 GLU 125 - HB2 LEU 122 far 2 100 3 - 3.4-9.2 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 5.4-8.6 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 6.8-10.1 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.1-10.7 HB2 LEU 93 - HB2 LEU 422 far 0 100 0 - 9.9-14.7 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 5 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 2 100 3 - 3.0-5.3 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.5-8.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 7.1-10.3 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 5 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 2 100 3 - 3.0-5.3 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.5-8.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 7.1-10.3 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 - 4.9-9.9 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 = 0.99: * QG ARG 124 + HA ARG 124 OK 99 100 100 99 2.0-3.3 3.4=95, 2.1/1247=42, 1339/3.0=31, ~4051=27...(7) Violated in 3 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.5-4.3 1247=100, 2.1/573=94, 4051/3.0=89, 4052/3.0=88...(7) QD ARG 103 - HA ARG 124 far 2 76 3 - 4.4-10.5 QD ARG 103 - HA ARG 424 far 0 76 0 - 7.4-15.6 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 - 4.9-9.9 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 3 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 - 4.9-10.8 QG ARG 124 - HB3 ARG 403 far 0 46 0 - 7.7-16.4 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 7 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.9-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-3.3 3.3=100 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 4.2-10.8 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 5.2-11.8 QD ARG 103 - HB2 ARG 424 far 0 76 0 - 6.4-16.2 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.0-11.2 QD ARG 124 - HB3 ARG 403 far 0 46 0 - 7.2-16.9 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 125 - HA PRO 126 far 0 99 0 - 3.9-5.9 QB GLN 107 - HA PRO 126 far 0 95 0 - 7.7-16.8 QG GLU 99 - HA PRO 126 far 0 68 0 - 8.1-14.9 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 4 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 - 4.9-7.0 HA VAL 104 - HA PRO 126 far 0 71 0 - 9.4-16.7 HA GLU 113 - HA PRO 126 far 0 73 0 - 9.6-23.3 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 4 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 HA GLU 41 - HB VAL 88 far 0 51 0 - 7.1-11.1 HA PHE 47 - HB VAL 88 far 0 90 0 - 7.5-12.0 HA PHE 47 - HB VAL 388 far 0 90 0 - 9.1-13.7 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 11 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 - 3.1-6.5 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.2 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 5.4-9.4 HB2 GLU 41 - HB VAL 88 far 0 80 0 - 7.4-12.0 HG LEU 68 - HB VAL 88 far 0 54 0 - 7.5-12.8 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 8.0-16.4 QB GLN 105 - HB2 PRO 426 far 0 65 0 - 8.4-19.4 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.1-12.3 HB3 PRO 58 - HB VAL 388 far 0 91 0 - 9.2-13.1 QB PRO 75 - HB VAL 88 far 0 71 0 - 9.6-14.4 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 12 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 88 OK 50 68 73 100 1.6-5.4 2429/2.1=70, ~3145=52, ~8199=50, ~8231=50...(20) HD3 PRO 112 - HB VAL 88 far 10 80 13 - 4.1-7.8 QA GLY 128 - HB2 PRO 126 far 7 90 8 - 4.1-7.3 HA ARG 66 - HB VAL 388 far 0 68 0 - 6.2-9.8 HA GLU 81 - HB VAL 88 far 0 88 0 - 6.3-12.5 HA GLU 113 - HB VAL 388 far 0 64 0 - 6.6-10.7 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 6.8-11.4 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.4-10.3 HA GLU 113 - HB2 PRO 126 far 0 73 0 - 7.7-25.6 HA ARG 48 - HB VAL 388 far 0 86 0 - 7.9-12.7 HA ARG 48 - HB VAL 88 far 0 86 0 - 8.0-11.8 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 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 36 98 43 87 1.4-3.6 ~2140=21, 2.3/2139=20, ~2131=19, 169/174=19...(13) HG2 PRO 58 - QG1 VAL 419 poor 15 98 30 50 2.0-5.6 157/163=10, 2.3/2139=9, ~2156=8, ~1758=7...(11) HG2 PRO 97 - QG1 VAL 119 far 2 93 3 - 2.2-7.2 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.7-6.2 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.3-8.7 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 6.7-9.9 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 7.3-11.0 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 7.5-11.3 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 8.5-14.1 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 8.6-12.4 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 8.8-11.6 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 9.1-12.1 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.2-10.7 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 10 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 32 99 53 62 1.7-3.8 2.5/4039=18, 1.8/3554=15, 3555=14, ~2729=13...(10) HG2 ARG 103 - QG2 ILE 100 far 4 87 5 - 3.1-5.4 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 5.7-9.3 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 7.6-12.7 HG2 ARG 103 - QG2 ILE 400 far 0 87 0 - 7.9-10.7 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 7.9-9.8 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.7-12.0 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 9.1-16.7 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 9.4-14.7 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 9 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 4.4-7.2 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.9-7.7 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 7.3-13.3 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 7.3-10.5 HB3 ARG 124 - HG12 ILE 400 far 0 90 0 - 8.9-17.7 HG2 GLN 91 - HG12 ILE 400 far 0 76 0 - 9.2-14.5 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.9-13.7 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 9.9-15.3 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 9 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 2 99 3 - 3.4-7.2 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.3-7.7 HB ILE 100 - HG13 ILE 400 far 0 100 0 - 8.1-11.3 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 8.9-14.0 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 9.1-13.7 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 9.3-15.4 HB3 ARG 124 - HG13 ILE 400 far 0 90 0 - 9.3-19.4 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 1 out of 13 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.1-2.5 3.2=92, ~1611=31, 3495/3488=29, 1136/3489=28...(17) HG2 ARG 123 - QD1 ILE 100 far 2 99 3 - 2.9-6.5 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.6-7.4 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 6.1-10.9 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 6.7-8.6 HG2 GLN 91 - QD1 ILE 400 far 0 76 0 - 7.4-11.9 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 7.5-10.9 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 7.5-12.8 HG2 ARG 103 - QD1 ILE 400 far 0 87 0 - 8.1-10.8 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 8.4-11.8 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 8.7-16.2 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.5-12.0 HG3 PRO 112 - QD1 ILE 100 far 0 99 0 - 9.9-13.0 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 9 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-3.0 3.2=100 QG1 VAL 88 - HA VAL 388 far 18 100 18 - 2.3-5.4 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 4.5-7.9 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 5.8-10.0 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.6-10.1 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 9.4-13.3 QG2 VAL 77 - HA VAL 88 far 0 81 0 - 9.9-13.8 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 4 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 HIS 51 - HA HIS 351 lone 6 100 48 12 2.8-8.8 1.8/86=6, ~86=3, ~87=1 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.7-9.3 HB3 CYS 49 - HA HIS 351 far 0 98 0 - 9.3-12.8 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; 3.80 A increased from 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.0-3.7 3.8=100 HA GLN 101 - QG GLN 105 far 0 71 0 - 4.7-6.8 HA GLN 101 - HG2 GLN 401 far 0 100 0 - 6.5-9.9 HA GLN 101 - QG GLN 405 far 0 71 0 - 8.0-12.3 Violated in 0 structures by 0.00 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.0-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 5.0-7.3 HA SER 79 - QG2 VAL 377 far 0 83 0 - 5.1-10.3 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 5.3-7.9 HB2 SER 79 - QG2 VAL 377 far 0 83 0 - 5.9-11.8 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 5.9-10.4 Violated in 0 structures by 0.00 A. Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 1 out of 8 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.0-2.7 3.2=81, 2.9/2763=36, 265/2.1=32, 3.6/2764=28...(13) HA SER 79 - QG1 VAL 377 far 0 83 0 - 4.6-10.0 HA VAL 77 - QG1 VAL 377 far 0 100 0 - 5.1-8.5 HA SER 79 - QG1 VAL 77 far 0 83 0 - 5.2-7.8 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 6.2-9.1 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 6.4-11.3 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.4-11.3 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.5-9.7 Violated in 4 structures by 0.02 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.3-3.1 3.2=96, 3.0/1121=48, 3.6/1138=32, 95/316=21...(12) HA VAL 88 - QG2 VAL 388 far 7 100 8 - 2.4-5.4 HD3 PRO 40 - QG2 VAL 88 far 0 81 0 - 9.7-13.6 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 4 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-3.0 3.2=100 HA VAL 88 - QG1 VAL 388 far 15 100 15 - 2.3-5.4 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 5.6-10.7 HD3 PRO 40 - QG1 VAL 377 far 0 80 0 - 7.6-11.1 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 18 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.5 2.3=100 HA3 GLY 94 - QQG VAL 404 far 2 98 3 - 2.8-5.6 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 4.0-6.5 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 4.1-7.2 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.4-7.2 HA GLU 113 - QQG VAL 404 far 0 100 0 - 4.9-7.7 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.3-6.9 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 5.6-8.2 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 6.3-8.1 HA GLU 113 - QQG VAL 104 far 0 100 0 - 6.5-7.4 HA LEU 62 - QQG VAL 104 far 0 90 0 - 6.5-10.3 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 7.6-13.1 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 7.6-11.2 HA VAL 104 - QQG VAL 404 far 0 100 0 - 8.6-10.7 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 8.7-16.5 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.9-13.1 HA LEU 62 - QQG VAL 404 far 0 90 0 - 9.4-12.0 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 9.5-11.8 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 15 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.5 3.0=100 HA PRO 112 + HB3 PHE 92 OK 58 95 75 82 2.0-5.4 108/2.4=31, 385/1.8=28, 3746/3237=22, ~152=21...(7) HA GLN 91 - HB3 PHE 392 poor 20 76 48 55 1.1-5.0 ~1149=30, 3219/8285=12, 385/1.8=8, 108/2.5=7...(8) HA PHE 92 - HB3 PHE 392 far 8 100 8 - 3.5-7.6 HA PRO 112 - HB3 PHE 392 far 7 95 8 - 3.7-9.0 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 4.8-6.0 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.9 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 6.4-9.4 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 7.4-11.2 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 7.5-13.2 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 7.7-10.0 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 8.1-13.2 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.1-10.7 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 8.6-12.7 HA ARG 46 - HB3 PHE 347 far 0 60 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.0-3.0 3.8=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.3 3.8=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 6.4-10.7 Violated in 0 structures by 0.00 A. Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.6-2.9 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 6.8-11.2 Violated in 0 structures by 0.00 A. Peak 698 from c13no.peaks (1.66, 1.66, 33.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 MET 83 + HB3 MET 83 OK 100 100 - 100 Peak 700 from c13no.peaks (1.66, 3.66, 60.59 ppm; 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.6-2.9 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 5.1-9.6 HB3 MET 83 - HA MET 383 far 0 100 0 - 6.8-11.2 HB3 LEU 87 - HA MET 383 far 0 68 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 3.20 A increased from 2.84 A): 1 out of 8 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.3-3.2 3.2=99 HA GLU 53 - QG2 THR 356 far 4 83 5 - 2.8-6.3 HA GLU 53 - QG2 THR 56 far 0 83 0 - 3.7-6.2 HA THR 56 - QG2 THR 356 far 0 100 0 - 4.3-8.2 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.9-6.1 HA ALA 117 - QG2 THR 56 far 0 96 0 - 5.7-9.9 HA ALA 55 - QG2 THR 356 far 0 68 0 - 6.4-10.0 HA ALA 117 - QG2 THR 356 far 0 96 0 - 8.3-13.7 Violated in 0 structures by 0.00 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.3-4.6 285=100, 741/2.5=78, 3.0/2871=74, 731/1.8=69...(14) HA LEU 84 - HE2 LYS 380 far 0 65 0 - 6.0-14.2 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.0-10.0 HA LYS 80 - HE2 LYS 380 far 0 100 0 - 9.0-14.3 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 9.3-12.8 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 6 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 4.7-11.3 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 4.9-8.9 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 7.5-12.4 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.0-3.6 3.7=100 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 5.16 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.97: * HE3 LYS 80 + HA LYS 80 OK 97 100 98 100 3.8-5.4 744=90, 1.8/285=89, 2.5/741=87, 1037/2.9=74...(11) HE3 LYS 80 - HA LYS 380 far 0 100 0 - 8.5-14.8 Violated in 3 structures by 0.01 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.0-3.6 3.7=100 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.4-9.5 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 6.8-12.4 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 8.2-12.0 HA LYS 80 - HG3 LYS 380 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.2-4.2 3.7=100 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 6.2-12.8 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.6-10.7 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 7.3-11.7 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 8.0-13.4 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 4.6-9.1 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 4.7-12.2 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 6.5-10.6 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 7.5-12.4 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 HA LEU 84 - HB2 LYS 380 far 3 65 5 - 4.4-10.8 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 4.9-9.3 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 6.5-9.9 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 2.6-4.3 4.4=99 HA LEU 84 - QD LYS 380 far 0 65 0 - 7.1-12.6 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.2-9.3 HA LYS 80 - QD LYS 380 far 0 100 0 - 7.4-12.8 HA ARG 66 - QD LYS 80 far 0 97 0 - 8.4-11.3 Violated in 1 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.8-5.4 731=100, 285/1.8=93, 741/2.5=90, 2.9/1037=78...(11) HA LEU 84 - HE3 LYS 380 far 0 65 0 - 7.0-14.8 HA LYS 80 - HE3 LYS 380 far 0 100 0 - 8.5-14.8 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.5-10.9 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 9.3-13.6 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 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.9 2.9=100 HG LEU 62 + HA LEU 62 OK 30 82 38 98 2.3-3.8 2.1/779=61, 4.3=49, 884/3.0=34, 150/3.0=30...(18) HG LEU 62 - HA LEU 362 far 10 82 13 - 3.3-6.0 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 4.3-10.5 QB ALA 115 - HA LEU 62 far 0 71 0 - 5.2-9.4 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 7.7-11.4 QB ALA 115 - HA LEU 362 far 0 71 0 - 7.9-10.4 HB3 LEU 93 - HA LEU 45 far 0 81 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 16 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.2-2.9 3.0=100 QB ARG 48 + HA LEU 45 OK 25 65 58 67 2.5-4.5 3.3/1958=33, 4.0/759=29, 6.1/673=13, 5.4/103=11...(6) HB2 LEU 62 - HA LEU 362 far 0 82 0 - 3.8-8.2 HG LEU 89 - HA LEU 62 far 0 54 0 - 5.7-9.3 QB LEU 84 - HA LEU 62 far 0 83 0 - 5.9-10.5 QB ARG 48 - HA LEU 345 far 0 65 0 - 6.4-11.6 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 7.3-9.8 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 7.6-12.4 QB ARG 48 - HA LEU 62 far 0 47 0 - 7.9-11.1 QB ARG 48 - HA LEU 362 far 0 47 0 - 8.1-11.4 HB2 LEU 86 - HA LEU 362 far 0 79 0 - 8.7-13.6 QB LEU 84 - HA LEU 362 far 0 83 0 - 9.0-11.9 HG LEU 89 - HA LEU 362 far 0 54 0 - 9.0-13.3 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.4-13.5 HG2 ARG 70 - HA LEU 362 far 0 76 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 1 out of 14 assignments used, quality = 0.97: * HG LEU 45 + HA LEU 45 OK 97 100 98 100 2.4-3.5 2.1/764=85, 758=77, 686/3.0=60, ~1942=35...(20) QG ARG 48 - HA LEU 45 poor 15 100 23 69 2.5-5.7 4.3/759=32, 4.4/1958=31, 1987/103=14, 7.3/673=12...(6) QB ALA 95 - HA LEU 362 far 8 82 10 - 3.1-6.0 QG ARG 66 - HA LEU 62 far 7 54 13 - 2.4-6.2 QB ALA 95 - HA LEU 62 far 6 82 8 - 2.9-5.9 QG ARG 66 - HA LEU 362 far 0 54 0 - 4.9-9.5 QG ARG 66 - HA LEU 345 far 0 73 0 - 6.1-10.9 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.2-6.8 QG ARG 48 - HA LEU 345 far 0 100 0 - 7.1-12.0 QG ARG 48 - HA LEU 362 far 0 82 0 - 7.3-10.6 QB ALA 95 - HA LEU 45 far 0 100 0 - 7.9-10.1 QG ARG 48 - HA LEU 62 far 0 82 0 - 8.8-11.7 QG ARG 66 - HA LEU 45 far 0 73 0 - 9.0-11.7 QB ALA 43 - HA LEU 345 far 0 99 0 - 9.3-12.9 Violated in 3 structures by 0.04 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.25 A increased from 3.78 A): 1 out of 8 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.4-4.1 4.0=100 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 5.8-10.1 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 5.9-9.4 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 6.2-8.9 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 6.5-11.0 QD1 LEU 89 - HA LEU 45 far 0 100 0 - 7.8-11.5 QD1 LEU 45 - HA LEU 345 far 0 100 0 - 8.5-17.3 QD2 LEU 93 - HA LEU 45 far 0 78 0 - 8.9-11.3 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 15 assignments used, quality = 0.94: * QD2 LEU 45 + HA LEU 45 OK 90 100 90 100 1.9-2.8 764=100, 1942/2.9=58, 2.1/748=44, 1955/3.6=26...(18) QD1 LEU 65 + HA LEU 62 OK 36 54 83 81 1.2-2.8 2368=18, 3.1/2356=16, 2361/779=16, 2.1/2369=15...(15) QD1 LEU 65 - HA LEU 362 poor 12 54 23 - 2.5-5.1 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 3.8-7.3 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 5.5-10.2 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.0-8.6 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 6.0-10.8 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 6.2-8.5 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 7.1-9.9 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 7.6-10.7 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 8.3-11.5 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 8.5-11.9 QD2 LEU 45 - HA LEU 345 far 0 100 0 - 8.8-15.6 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 9.0-12.1 QD2 LEU 45 - HA LEU 62 far 0 83 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-3.0 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.2-2.9 3.0=100 HA2 GLY 94 - HB2 LEU 362 far 5 99 5 - 2.6-7.6 HA LEU 93 - HB2 LEU 362 far 2 96 3 - 3.4-8.5 HA LEU 62 - HB2 LEU 362 far 2 86 3 - 3.8-8.2 HA3 GLY 94 - HB2 LEU 362 far 0 70 0 - 4.1-8.9 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 6.6-9.7 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.2-12.4 HA LEU 84 - HB2 LEU 362 far 0 100 0 - 8.5-15.8 HA2 GLY 94 - HB2 LEU 45 far 0 99 0 - 8.5-12.2 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 9.3-13.2 HA3 GLY 94 - HB2 LEU 45 far 0 71 0 - 9.9-13.8 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 3 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.9 2.9=100 HA2 GLY 94 - HB3 LEU 45 far 0 99 0 - 7.3-10.8 HA3 GLY 94 - HB3 LEU 45 far 0 71 0 - 8.4-12.3 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 8 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.5 764/2.1=92, 748=86, 3.0/686=69, ~1942=43...(20) HA LYS 80 - QG ARG 74 poor 16 32 50 - 1.1-3.4 HA LEU 84 - QG ARG 74 far 10 60 18 - 2.2-7.8 HA LEU 84 - QG ARG 374 far 0 60 0 - 5.8-11.0 HA LYS 80 - QG ARG 374 far 0 32 0 - 6.4-10.6 HA2 GLY 94 - HG LEU 45 far 0 99 0 - 6.7-12.2 HA3 GLY 94 - HG LEU 45 far 0 71 0 - 7.6-13.5 HA LEU 93 - HG LEU 45 far 0 97 0 - 9.8-15.8 Violated in 1 structures by 0.01 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 17 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.4-4.1 4.0=100 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 4.7-9.9 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 6.2-8.9 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.4-10.0 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 6.5-11.0 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.5-11.4 HA2 GLY 94 - QD1 LEU 389 far 0 59 0 - 6.6-10.2 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.8-12.0 HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 6.9-10.6 HA2 GLY 94 - QD1 LEU 45 far 0 99 0 - 7.0-11.1 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 7.1-12.4 HA3 GLY 94 - QD1 LEU 45 far 0 71 0 - 7.6-12.3 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 7.7-12.2 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 7.8-11.5 HA LEU 45 - QD1 LEU 345 far 0 100 0 - 8.5-17.3 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 8.6-14.0 HA LEU 93 - QD1 LEU 45 far 0 97 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 19 assignments used, quality = 0.79: * HA LEU 45 + QD2 LEU 45 OK 79 100 80 98 1.9-2.8 750=56, 2.9/1942=50, 748/2.1=37, 3.6/1955=21...(17) HA LEU 93 - QD2 LEU 89 far 2 94 3 - 3.2-7.4 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 3.8-7.3 HA2 GLY 94 - QD2 LEU 389 far 0 97 0 - 4.5-8.0 HA3 GLY 94 - QD2 LEU 389 far 0 67 0 - 5.2-8.3 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 5.7-10.0 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 5.8-9.4 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 6.0-10.8 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 6.5-10.9 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.6-9.9 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.7-9.6 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 6.8-10.2 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 8.3-11.5 HA LEU 93 - QD2 LEU 45 far 0 97 0 - 8.5-12.6 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 8.6-11.2 HA LEU 45 - QD2 LEU 345 far 0 100 0 - 8.8-15.6 HA LEU 62 - QD2 LEU 45 far 0 87 0 - 9.6-12.2 HA2 GLY 94 - QD2 LEU 345 far 0 99 0 - 9.8-15.5 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 10.0-14.5 Violated in 15 structures by 0.27 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.8 3.0=100 HA GLU 113 + HB3 LEU 62 OK 25 89 38 76 3.0-6.3 5.3/1873=32, 3837/3.1=25, ~1275=14, ~1274=13...(9) HA2 GLY 94 - HB3 LEU 362 far 6 73 8 - 2.9-8.5 HD3 PRO 112 - HB3 LEU 62 far 2 71 3 - 3.9-7.0 HA LEU 62 - HB3 LEU 362 far 0 100 0 - 4.5-7.9 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 4.6-8.5 HA3 GLY 94 - HB3 LEU 362 far 0 99 0 - 4.7-9.9 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 4.8-8.2 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 6.5-11.0 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 6.7-9.8 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 7.0-10.5 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 8.0-10.4 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 8.0-14.2 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 8.9-13.6 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.2-12.6 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 9.4-13.0 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 1.9-3.2 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 21 100 23 95 3.3-5.8 2269/3.1=30, 8300/8197=26, 2279/3.0=23, 2.1/2284=19...(20) 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): 3 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.8 4.3=100 HA GLU 113 + HG LEU 62 OK 30 89 38 91 3.6-6.1 3837/2.1=37, ~1275=22, ~1274=21, 3.9/3840=20...(14) HA LEU 62 + HG LEU 362 OK 28 100 30 93 3.3-6.0 779/2278=30, 3.9/2279=24, 146/2.1=23, 147/2.1=23...(17) HA2 GLY 94 - HG LEU 362 far 6 73 8 - 3.9-8.3 HD3 PRO 112 - HG LEU 62 far 4 71 5 - 4.2-7.7 HA GLU 113 - HG LEU 362 far 2 89 3 - 4.7-8.3 HA LEU 93 - HG LEU 362 far 2 60 3 - 3.8-8.6 HA3 GLY 94 - HG LEU 362 far 0 99 0 - 5.3-9.5 HA LEU 93 - HG LEU 62 far 0 60 0 - 5.7-8.9 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.7-9.7 HA ARG 66 - HG LEU 362 far 0 85 0 - 6.8-10.4 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 7.2-10.4 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 7.5-11.2 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 8.3-12.0 HA LEU 84 - HG LEU 62 far 0 87 0 - 8.5-15.0 HA LEU 84 - HG LEU 362 far 0 87 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.30 A increased from 3.62 A): 5 out of 18 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.5-4.0 3.9=100 HA GLU 113 + QD1 LEU 62 OK 48 89 55 99 1.9-5.5 3842/8301=55, 3837=39, 2.9/1274=28, 3.9/3832=25...(20) HA LEU 62 + QD1 LEU 362 OK 41 100 43 96 2.4-5.8 779/2269=35, 146=29, 147/2.1=22, 4.3/2279=21...(18) HA GLU 113 + QD1 LEU 362 OK 30 89 35 96 3.3-6.0 3836/2.1=66, 4.9/8265=40, 4.9/8267=39, 3.9/3835=19...(14) HD3 PRO 112 + QD1 LEU 62 OK 21 71 30 99 2.0-6.3 ~3747=47, 3.0/3792=36, 3.0/2274=36, ~3752=30...(17) HA LEU 93 - QD1 LEU 362 poor 12 60 20 - 3.0-5.8 HA2 GLY 94 - QD1 LEU 362 far 9 73 13 - 3.1-6.6 HA LEU 93 - QD1 LEU 62 far 8 60 13 - 4.1-6.1 HA3 GLY 94 - QD1 LEU 362 far 7 99 8 - 3.9-7.4 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 4.6-8.1 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 5.6-9.6 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 5.7-8.3 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 5.7-8.3 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.5-8.9 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 7.3-12.8 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 7.8-12.1 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 9.0-11.4 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 1 out of 16 assignments used, quality = 0.86: * HA LEU 62 + QD2 LEU 62 OK 86 100 88 98 1.5-2.5 147=55, 8202/2262=27, 3.0/888=22, 3.6/904=20...(27) HA LEU 62 - QD2 LEU 362 far 18 100 18 - 2.8-5.1 HA2 GLY 94 - QD2 LEU 362 far 2 73 3 - 3.2-6.6 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 3.5-6.5 HA GLU 113 - QD2 LEU 362 far 0 89 0 - 3.8-6.2 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 3.8-6.7 HA GLU 113 - QD2 LEU 62 far 0 89 0 - 4.0-6.5 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 4.3-7.7 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 4.5-7.9 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 4.6-6.9 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.0-7.5 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 5.6-8.0 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 5.8-8.8 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 6.6-8.9 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 7.2-11.6 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.5-11.0 Violated in 12 structures by 0.26 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 12 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 HB2 LEU 62 - QD2 LEU 362 far 15 100 15 - 2.7-4.9 HG LEU 89 - QD2 LEU 62 far 4 81 5 - 3.2-7.8 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 4.4-9.1 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.6-8.9 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 6.0-9.9 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 6.4-10.8 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.0-9.5 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.2-9.2 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 7.2-10.6 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 7.6-11.7 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 8.5-10.4 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 6 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-3.4 3.7=100 HA LEU 89 - HG LEU 65 far 2 87 3 - 4.6-8.9 HA LEU 65 - HG LEU 365 far 0 100 0 - 6.3-10.5 HA LEU 89 - HG LEU 365 far 0 87 0 - 8.0-12.1 HA ALA 115 - HG LEU 65 far 0 85 0 - 9.2-14.9 HA ALA 116 - HG LEU 65 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 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 8 100 8 - 3.9-7.2 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 5.3-12.7 HG2 ARG 44 - HG LEU 365 far 0 99 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.1-3.9 4.0=100 HA LEU 89 - QD1 LEU 65 far 13 87 15 - 3.3-6.1 HA LEU 65 - QD1 LEU 365 far 0 100 0 - 5.5-8.2 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 5.5-8.7 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 7.2-10.0 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 8.0-10.6 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 8.5-11.8 Violated in 1 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 7 assignments used, quality = 0.98: * HA LEU 65 + QD2 LEU 65 OK 98 100 98 100 1.7-3.4 168=100, 3.0/937=50, 3.6/947=30, ~936=29...(16) HA LEU 89 - QD2 LEU 65 far 2 87 3 - 3.9-7.7 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 5.4-7.5 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 6.8-10.7 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.6-10.8 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.2-11.8 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.0-12.6 Violated in 3 structures by 0.02 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 + HB3 LEU 68 OK 28 83 38 91 3.2-6.2 1582/3.1=54, ~2504=48, ~1633=37, 197/1.8=17...(9) HA ALA 42 - HB3 LEU 68 far 0 99 0 - 6.9-10.1 HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 8.5-14.6 HA LEU 68 - HB3 LEU 368 far 0 100 0 - 8.7-11.8 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.5-3.6 3.7=100 HA ALA 43 - HG LEU 68 far 14 83 18 - 2.8-7.2 HA2 GLY 39 - QG PRO 38 far 10 99 10 - 3.7-4.9 HA ALA 42 - QG PRO 38 far 2 97 3 - 3.3-7.2 HA ALA 43 - QG PRO 38 far 0 81 0 - 4.6-10.1 HA ALA 42 - HG LEU 68 far 0 99 0 - 5.1-11.2 HA LEU 68 - QG PRO 38 far 0 99 0 - 7.7-13.3 HA2 GLY 39 - HG LEU 68 far 0 100 0 - 8.1-16.0 HA ALA 43 - HG LEU 368 far 0 83 0 - 9.2-15.4 Violated in 0 structures by 0.00 A. Peak 804 from c13no.peaks (1.05, 1.05, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 68 + QD1 LEU 68 OK 100 100 - 100 Peak 806 from c13no.peaks (4.07, 1.05, 26.34 ppm; 4.05 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.6-4.0 3.9=100 HA ALA 43 - QD1 LEU 68 far 4 83 5 - 3.9-7.2 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 5.4-9.5 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 7.6-13.1 HA ALA 43 - QD1 LEU 368 far 0 83 0 - 8.7-13.4 HA LEU 68 - QD1 LEU 368 far 0 100 0 - 8.9-12.0 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 9.2-12.8 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.4-13.1 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 8 assignments used, quality = 0.94: * HA LEU 68 + QD2 LEU 68 OK 94 100 98 97 1.6-2.2 196=73, 195/2.1=39, 2.9/970=37, 3.6/2535=22...(12) HA ALA 43 - QD2 LEU 68 far 12 83 15 - 2.5-5.1 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 5.4-8.5 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 8.1-12.4 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 8.2-11.8 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 8.7-12.2 HA LEU 68 - QD2 LEU 368 far 0 100 0 - 9.6-12.6 HA2 GLY 39 - QD2 LEU 368 far 0 100 0 - 9.8-13.5 Violated in 2 structures by 0.02 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; 4.16 A increased from 3.51 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.2-4.1 3.7=100 HA LYS 80 + HG LEU 84 OK 29 65 53 84 1.7-5.8 2861/2.1=44, ~2860=29, ~2849=28, 2904/3022=25...(8) HA LEU 84 - HG LEU 384 far 15 100 15 - 1.7-8.8 HA LYS 80 - HG LEU 384 far 0 65 0 - 6.0-12.1 HA LEU 62 - HG LEU 84 far 0 87 0 - 7.0-11.8 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; 3.50 A increased from 2.95 A): 2 out of 5 assignments used, quality = 0.98: * HA LEU 84 + QD1 LEU 84 OK 96 100 98 99 1.7-3.5 4.0=67, 3.0/1080=57, ~1079=28, 3.6/3024=27...(15) HA LYS 80 + QD1 LEU 84 OK 56 65 90 96 1.6-4.0 1639/1636=51, 2861=33, 3.0/2860=28, 4.4/2853=28...(14) HA LEU 84 - QD1 LEU 384 far 15 100 15 - 2.8-7.1 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 5.1-9.1 HA LEU 62 - QD1 LEU 84 far 0 87 0 - 7.6-10.7 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 5 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.3-2.9 2.9=100 HA LEU 86 - HB3 LEU 386 far 15 100 15 - 3.6-6.5 HA3 GLY 39 - HB3 LEU 86 far 0 81 0 - 7.7-13.9 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 9.6-12.0 HA GLU 67 - HB3 LEU 86 far 0 78 0 - 9.8-14.3 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 7 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.3-4.1 4.0=100 HA LEU 86 - QD1 LEU 386 far 3 100 3 - 4.4-6.9 HA3 GLY 39 - QD1 LEU 86 far 2 81 3 - 4.0-9.5 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 6.7-11.2 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 8.5-13.1 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 8.5-12.2 HA GLU 76 - QD1 LEU 86 far 0 100 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 3.59 A increased from 2.87 A): 1 out of 15 assignments used, quality = 0.97: * HA LEU 86 + QD2 LEU 86 OK 97 100 98 100 2.2-3.7 4.0=72, 3.0/3077=55, 3.6/1105=41, 830/2.1=35...(16) HA ARG 103 - QD2 LEU 122 far 9 75 13 - 3.3-5.1 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 4.0-8.2 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.1-6.6 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 5.1-11.6 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 5.3-10.8 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 5.8-10.7 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 5.9-9.8 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 6.9-11.8 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 7.0-12.7 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.1-11.3 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 9.2-13.5 HA ARG 103 - QD2 LEU 422 far 0 75 0 - 9.5-13.8 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 9.5-12.6 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 9.7-13.8 Violated in 3 structures by 0.03 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 86 - HG LEU 386 far 0 100 0 - 4.0-8.7 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 19 assignments used, quality = 0.86: * HA LEU 86 + HG LEU 86 OK 65 100 65 100 2.9-4.2 3.7=95, 2.9/342=69, 827/2.1=68, 3.0/3075=46...(14) HA ARG 103 + HG2 ARG 103 OK 61 62 98 100 2.4-3.8 3.9=78, 3544/1.8=64, 3.0/235=63, 445/2.5=55...(14) HA2 GLY 57 - HG2 ARG 123 far 5 73 8 - 3.8-6.2 HA PRO 98 - HG2 ARG 423 far 4 49 8 - 2.8-8.0 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 4.7-8.1 HA LEU 86 - HG LEU 386 far 0 100 0 - 5.0-8.1 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 5.3-11.5 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 5.5-10.4 HA3 GLY 39 - HG LEU 86 far 0 81 0 - 6.1-11.1 HA ARG 103 - HG2 ARG 423 far 0 87 0 - 6.7-14.4 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 6.8-12.3 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.2-9.5 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 7.3-11.2 HA GLU 67 - HG LEU 386 far 0 78 0 - 7.4-12.2 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.0-12.0 HA2 GLY 57 - HG2 ARG 103 far 0 50 0 - 8.3-14.4 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 8.7-13.7 HA GLU 67 - HG LEU 86 far 0 78 0 - 8.8-13.6 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 9.1-13.1 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 4 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 87 - HB3 LEU 387 poor 17 100 23 77 2.1-7.4 847/3.1=27, 843/3.1=15, 840/3.0=13, ~1106=12...(13) HA GLU 41 - HB3 LEU 87 far 8 60 13 - 3.3-7.9 HA GLU 41 - HB3 LEU 387 far 0 60 0 - 9.4-12.2 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 11 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.1-3.2 3.1=100 ?HB3 LEU 73 - HB3 LEU 87 far 12 95 13 - 2.8-7.2 QD1 LEU 65 - HB3 LEU 87 far 12 93 13 - 3.0-6.3 QD1 LEU 87 - HB3 LEU 387 far 5 100 5 - 3.5-7.3 QD1 LEU 65 - HB3 LEU 387 far 5 93 5 - 3.6-7.0 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.5-6.8 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 5.8-8.6 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 6.5-10.1 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.1-9.1 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 9 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 87 - HA LEU 387 poor 15 100 20 73 2.1-7.4 3.1/847=24, 3.1/843=13, 835=12, 3.0/840=11...(13) QB GLN 91 - HA LEU 87 poor 11 100 25 44 2.6-7.1 5.2/3204=28, 6.2/407=22 ?HB3 LEU 73 - HA LEU 87 far 3 36 8 - 3.5-7.1 QB GLN 91 - HA LEU 387 far 0 100 0 - 5.9-8.4 HB3 MET 83 - HA LEU 87 far 0 68 0 - 6.7-10.0 HB2 ARG 78 - HA LEU 87 far 0 95 0 - 9.4-15.0 HB3 MET 83 - HA LEU 387 far 0 68 0 - 9.9-12.8 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): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.6-4.0 3.7=100 HA LEU 87 + HG LEU 387 OK 29 100 33 88 2.1-5.8 847/2.1=32, 4.0/3127=29, 843/2.1=20, ~1106=18...(12) HA GLU 41 - HG LEU 87 far 3 60 5 - 4.0-8.6 HA GLU 41 - HG LEU 387 far 0 60 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.6-3.7 4.0=100 HA LEU 87 + QD1 LEU 387 OK 33 100 38 89 2.2-5.6 847/2.1=31, 4.0/3116=26, 348=21, ~1106=16...(15) HA GLU 41 - QD1 LEU 87 far 2 60 3 - 3.1-7.6 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.64: * HA LEU 87 + QD2 LEU 87 OK 52 100 55 95 1.6-3.2 4.0=50, 348/2.1=38, 2.9/1106=24, 120/3090=21...(15) HA LEU 87 + QD2 LEU 387 OK 25 100 33 77 1.7-5.0 349=15, 3.7/3127=15, 2.9/1106=14, 4.0/3116=14...(15) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 4.1-7.8 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 6.3-8.6 Violated in 18 structures by 0.60 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 13 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 - HB3 LEU 389 far 0 100 0 - 4.9-12.2 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 6.2-11.2 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 7.4-12.7 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 8.0-11.1 HA ALA 116 - HB3 LEU 389 far 0 97 0 - 8.3-14.3 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 8.7-12.1 HA ALA 115 - HB3 LEU 389 far 0 100 0 - 9.5-15.0 HA GLN 82 - HB3 LEU 389 far 0 89 0 - 9.6-14.7 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.1 3.1=100 HG LEU 73 +?HB3 LEU 73 OK 20 31 100 65 2.4-3.0 2.1/1781=56, 1935/191=20 QD1 LEU 89 - HB3 LEU 389 far 3 100 3 - 3.5-11.3 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.7-8.9 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 7.6-12.5 QD1 LEU 45 - HB3 LEU 89 far 0 100 0 - 8.5-13.3 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.0-13.3 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 16 assignments used, quality = 0.94: * HA LEU 89 + QD2 LEU 89 OK 94 100 100 94 1.5-2.1 365=71, 363/2.1=39, 3.0/3198=32, 3168/3185=17...(9) HA GLN 59 - QD2 LEU 389 far 0 83 0 - 3.9-9.7 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 4.9-9.2 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 5.1-10.6 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 5.2-11.3 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 5.3-7.4 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.8-9.0 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.2-10.3 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 7.3-10.3 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 7.3-11.8 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 7.5-9.3 HA ALA 115 - QD2 LEU 389 far 0 100 0 - 7.6-12.2 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 7.7-11.9 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 8.1-11.4 HA LEU 89 - QD2 LEU 45 far 0 98 0 - 8.1-12.6 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 9.8-14.4 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 15 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.7-3.8 3.8=100 HA ALA 116 - QD1 LEU 389 far 2 97 3 - 3.9-12.4 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 5.1-12.0 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 5.2-12.3 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 5.4-11.1 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 5.5-9.1 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 5.5-10.3 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.7-8.7 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.5-11.2 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 6.9-11.2 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 7.9-11.8 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 7.9-10.4 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.1-11.3 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 8.1-13.8 HA LEU 89 - QD1 LEU 45 far 0 61 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 10 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.6-3.7 4.3=100 HA LEU 89 - HG LEU 389 far 0 100 0 - 5.9-12.6 HA GLN 82 - HG LEU 89 far 0 89 0 - 6.3-12.3 HA ALA 116 - HG LEU 389 far 0 97 0 - 6.9-15.4 HA GLN 59 - HG LEU 389 far 0 83 0 - 7.2-13.6 HA ALA 115 - HG LEU 89 far 0 100 0 - 7.4-11.3 HA GLN 59 - HG LEU 89 far 0 83 0 - 7.9-12.7 HA ALA 115 - HG LEU 389 far 0 100 0 - 8.3-16.6 HA ALA 116 - HG LEU 89 far 0 97 0 - 8.5-13.1 HA LEU 65 - HG LEU 89 far 0 87 0 - 8.7-12.6 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 13 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 62 - HA LEU 89 far 4 85 5 - 4.0-6.4 HB3 LEU 86 - HA GLN 82 far 2 81 3 - 4.1-7.8 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 4.2-8.1 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 4.5-7.8 HB3 LEU 89 - HA LEU 389 far 0 100 0 - 4.9-12.2 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 4.9-8.8 HB3 LEU 86 - HA LEU 389 far 0 100 0 - 5.0-10.2 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 5.9-9.4 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 6.2-11.2 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 8.9-11.8 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 9.6-14.7 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 7 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 2.9=100 HA LEU 93 - HB3 LEU 393 far 0 100 0 - 4.0-12.3 HA2 GLY 94 - HB3 LEU 393 far 0 100 0 - 4.1-9.5 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 4.3-10.5 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.7-5.9 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 7.7-11.4 HA LEU 45 - HB3 LEU 93 far 0 97 0 - 8.1-11.3 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 9 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.6 389=100, 881/2.1=85, 2.9/3285=51, ~3271=40...(15) HA2 GLY 94 - HG LEU 393 far 0 100 0 - 4.8-9.2 HA LEU 84 - QG PRO 375 far 0 92 0 - 5.7-11.8 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.8-9.4 HA LEU 93 - HG LEU 393 far 0 100 0 - 5.9-13.5 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 6.0-7.3 HA LEU 62 - HG LEU 393 far 0 60 0 - 6.3-11.0 HA LEU 62 - HG LEU 93 far 0 60 0 - 7.8-12.0 HA LEU 45 - HG LEU 93 far 0 97 0 - 9.1-14.0 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 5 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-3.0 2.9=100 HB3 LEU 93 - HA LEU 393 far 3 100 3 - 4.0-12.3 HG LEU 62 - HA LEU 393 far 2 73 3 - 3.8-8.6 HG LEU 62 - HA LEU 93 far 0 73 0 - 5.7-8.9 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.5-10.9 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 7 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.6-3.9 3.9=100 HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 4.7-6.6 HA2 GLY 94 - QD1 LEU 393 far 0 100 0 - 4.8-8.0 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 5.7-10.8 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 6.5-10.2 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 7.1-10.7 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 7.8-10.2 Violated in 2 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.5-2.3 391=97, 389/2.1=50, 2.9/767=40, 3261/3318=39...(18) HA2 GLY 94 - QD2 LEU 393 far 5 100 5 - 2.8-6.1 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 3.9-9.6 HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 4.9-6.4 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 5.8-10.1 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 5.9-9.4 HA LEU 45 - QD2 LEU 93 far 0 97 0 - 8.9-11.3 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.30 A increased from 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.9-4.1 3.9=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.2-7.4 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 5.7-10.7 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 8.9-12.9 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 9.1-11.3 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 5 assignments used, quality = 0.45: * HA LEU 118 + QD2 LEU 118 OK 45 100 48 95 2.4-3.1 530=78, 528/2.1=33, 3.0/3916=33, ~3921=15...(10) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.2-9.3 HA LEU 118 - QD2 LEU 418 far 0 100 0 - 8.0-12.7 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 8.6-11.4 HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 9.1-13.2 Violated in 19 structures by 1.09 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.5-3.7 528=100, 887/2.1=94, 3.0/3912=64, ~3916=37...(10) HA ARG 103 - HG LEU 118 far 0 97 0 - 7.7-9.9 HA LEU 118 - HG LEU 418 far 0 100 0 - 8.7-13.1 HA2 GLY 57 - HG LEU 118 far 0 90 0 - 8.9-11.6 HA2 GLY 57 - HG LEU 418 far 0 90 0 - 9.0-13.5 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 4 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.3-3.2 3.1=100 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 7.1-10.0 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 8.1-10.2 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 8.4-13.5 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.4-2.6 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.1-5.0 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.5-3.7 3.7=100 HA ARG 123 - HG LEU 122 far 7 90 8 - 4.0-6.7 HA GLN 107 - HG LEU 122 far 0 89 0 - 5.6-9.5 HA ARG 108 - HG LEU 422 far 0 100 0 - 9.3-15.9 HA ARG 108 - HG LEU 122 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 899 from c13no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 900 from c13no.peaks (0.87, 0.87, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 122 + QD2 LEU 122 OK 100 100 - 100 QD2 LEU 86 + QD2 LEU 86 OK 54 54 - 100 Peak 902 from c13no.peaks (1.54, 0.92, 41.54 ppm; 3.78 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 96 - HB3 LEU 396 poor 15 100 20 75 3.1-8.0 3.1/908=15, 910/3.1=14, 3.8/3362=11, ~908=10...(18) QB ALA 117 - HB3 LEU 396 far 2 78 3 - 3.8-8.4 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 7.0-10.4 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 8.1-10.8 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 8.4-12.1 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 9.1-12.3 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 3 out of 5 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.5 3.0=100 HD2 PRO 58 + HB3 LEU 396 OK 28 71 40 97 1.3-6.0 1.8/8242=83, ~3341=17, 914/1.8=16, 927/3317=15...(19) HA LEU 96 + HB3 LEU 396 OK 25 100 28 92 4.1-6.8 8180/3.1=21, 3.0/3362=20, 3.7/908=19, 3366/4.1=13...(22) HD2 PRO 58 - HB3 LEU 96 far 12 71 18 - 2.9-6.9 HA GLU 114 - HB3 LEU 396 far 0 81 0 - 8.5-12.0 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 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 8 100 8 - 4.1-7.4 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): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-2.2 3.1=100 QD2 LEU 96 + HB3 LEU 396 OK 44 100 48 93 2.1-6.3 8183/249=30, 8177=24, 910/1.8=22, 8180/2.8=19...(24) 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 7 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 15 85 18 - 3.5-6.2 HG LEU 96 - HB3 LEU 396 far 3 100 3 - 4.7-8.3 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 5.0-8.9 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 7.6-11.9 HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 9.5-14.6 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.3-3.1 3.1=100 QD2 LEU 96 + HB2 LEU 396 OK 39 100 45 86 1.8-5.5 908/1.8=23, 8180/2.8=19, 3326=18, 1189/4.1=15...(20) 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 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.9 3.1=100 QD1 LEU 96 - HB2 LEU 396 poor 15 100 20 77 3.4-6.9 2.1/910=17, 3353/4.1=14, ~908=13, ~8177=13...(18) Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 58 + HB2 LEU 396 OK 25 71 38 94 2.5-6.5 ~8242=61, 3.0/3337=16, ~3341=16, 927/3.1=14...(21) HD2 PRO 58 - HB2 LEU 96 far 2 71 3 - 4.4-8.2 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 5.1-8.3 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 7.5-11.9 HA GLU 114 - HB2 LEU 96 far 0 81 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.0-4.1 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 5.3-7.4 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 3.0-4.1 3.7=100 QD1 LEU 96 - HA LEU 396 far 0 100 0 - 5.3-7.4 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 11 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 LEU 96 - HA LEU 396 far 18 100 18 - 4.1-6.8 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 5.3-8.9 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 5.4-6.6 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 5.8-8.0 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 7.1-11.8 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 8.7-12.7 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.8-10.2 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 8.9-12.2 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.1-12.1 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 9.2-11.5 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 2.5-3.9 4.3=100 QB ALA 61 - HA LEU 96 poor 12 85 25 56 2.6-5.8 1602/3343=34, 3310/5.0=21, 1185/3.0=8, 1746/3.7=6 QB ALA 61 - HA LEU 396 far 0 85 0 - 5.2-7.2 HG LEU 96 - HA LEU 396 far 0 100 0 - 5.3-8.5 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.8-12.9 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 7 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 96 - HA LEU 396 far 0 100 0 - 5.1-8.3 QB ALA 117 - HA LEU 396 far 0 78 0 - 5.6-10.3 QB ALA 117 - HA LEU 96 far 0 78 0 - 8.0-11.1 QB ALA 63 - HA LEU 396 far 0 100 0 - 8.3-10.3 QB ALA 63 - HA LEU 96 far 0 100 0 - 8.4-11.7 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 10.0-13.0 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): 2 out of 7 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.5-3.9 4.3=100 HD2 PRO 58 + HG LEU 396 OK 24 71 38 92 0.8-6.7 ~8242=53, ~1751=18, 927/2.1=18, 931/2.1=15...(17) HD2 PRO 58 - HG LEU 96 far 11 71 15 - 3.9-7.5 HA LEU 96 - HG LEU 396 far 0 100 0 - 5.3-8.5 HA GLU 114 - HG LEU 396 far 0 81 0 - 8.3-12.9 HA GLU 114 - HG LEU 96 far 0 81 0 - 8.3-13.6 HA GLU 90 - HG LEU 396 far 0 60 0 - 9.9-14.4 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.0-4.1 3.7=100 HD2 PRO 58 + QD1 LEU 396 OK 26 71 43 88 1.8-6.3 ~8242=40, ~1751=15, 931/2.1=14, 924/2.1=11...(20) HD2 PRO 58 - QD1 LEU 96 far 12 71 18 - 2.9-6.5 HA LEU 96 - QD1 LEU 396 far 0 100 0 - 5.3-7.4 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 6.4-9.3 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 6.4-9.3 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 8.9-11.6 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 9.0-10.6 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; 3.53 A increased from 3.33 A): 3 out of 8 assignments used, quality = 1.00: * HA LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.3-3.3 3.7=89, 3.8/3327=39, ~3317=30, 3.0/1189=28...(22) HA LEU 96 + QD2 LEU 396 OK 29 100 35 82 2.9-5.1 3343/2060=22, 3312=21, 3.0/1189=13, 3.0/908=13...(18) HD2 PRO 58 + QD2 LEU 396 OK 24 71 45 75 1.2-3.9 ~8242=27, 1.8/1751=18, 927/2.1=11, 1760/1753=8...(20) HD2 PRO 58 - QD2 LEU 96 poor 16 71 23 - 2.0-5.2 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 7.0-11.8 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 7.2-10.8 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 8.6-11.6 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 9.7-12.6 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 13 100 13 - 3.3-5.9 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.7-4.1 4.0=100 HA GLN 107 - QD1 LEU 122 far 2 89 3 - 3.6-6.6 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.9-6.1 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 6.8-8.9 HA ARG 108 - QD1 LEU 422 far 0 100 0 - 8.6-14.0 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 9.2-11.7 HA3 GLY 110 - QD1 LEU 422 far 0 57 0 - 9.6-14.8 HA ARG 123 - QD1 LEU 422 far 0 90 0 - 10.0-15.0 Violated in 2 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 11 assignments used, quality = 0.64: * HA LEU 122 + QD2 LEU 122 OK 45 100 45 99 1.9-3.7 565=91, 2.9/3991=28, 3.0/570=19, ~4014=16...(19) HA ARG 123 + QD2 LEU 122 OK 35 90 53 74 2.3-6.1 3.0/3992=16, 3.6/1340=14, 5.4/565=14, ~3989=11...(15) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 4.5-8.8 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 7.4-10.8 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.7-12.1 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 7.8-11.9 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 7.8-11.1 HB THR 56 - QD2 LEU 122 far 0 83 0 - 8.8-15.6 HB THR 56 - QD2 LEU 422 far 0 83 0 - 9.4-16.8 HA3 GLY 110 - QD2 LEU 386 far 0 38 0 - 9.6-14.0 HA ARG 108 - QD2 LEU 422 far 0 100 0 - 9.8-15.3 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 12 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HA2 GLY 394 far 0 97 0 - 3.2-9.9 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 4.1-6.6 HA3 GLY 94 - HA2 GLY 394 far 0 100 0 - 4.7-11.1 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 5.3-11.0 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 6.6-9.8 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 6.8-10.1 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 7.7-10.3 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 8.0-12.6 HA VAL 104 - HA2 GLY 394 far 0 98 0 - 8.4-11.6 HA ARG 66 - HA2 GLY 394 far 0 96 0 - 9.6-12.9 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 9.9-11.9 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 7 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 394 far 5 100 5 - 1.9-8.2 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.3-4.7 HA2 GLY 94 - HA3 GLY 394 far 0 100 0 - 4.7-11.1 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 5.2-8.1 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 7.8-11.4 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 8.5-11.1 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 7 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 57 - HA3 GLY 357 far 0 100 0 - 3.8-7.3 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 5.4-7.6 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 5.5-9.2 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 6.0-7.9 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 6.9-10.1 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 8.2-11.8 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 3 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 - HA2 GLY 357 far 0 100 0 - 3.8-7.3 HA PRO 126 - HA2 GLY 57 far 0 93 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 4 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 - 6.2-7.4 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 7.8-9.9 HA GLU 90 - HA3 GLY 39 far 0 71 0 - 9.8-13.9 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 3 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 76 - HA2 GLY 39 far 0 87 0 - 6.1-14.8 HA LEU 86 - HA2 GLY 39 far 0 81 0 - 8.4-16.1 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 6 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 67 - HA PRO 340 far 2 97 3 - 5.6-10.0 QB PRO 75 - HA PRO 40 far 0 78 0 - 6.1-10.9 QG GLU 90 - HA PRO 40 far 0 60 0 - 7.3-11.2 QB PRO 75 - HA PRO 340 far 0 78 0 - 7.8-14.1 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.1-11.7 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): 5 out of 10 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA TYR 52 + HA PRO 58 OK 68 97 78 89 3.4-5.2 3.7/42=72, 2068/46=62 HD2 PRO 58 + HA PRO 358 OK 42 100 43 99 3.5-6.9 2.3/118=31, 48/46=31, 2143/2.3=30, 3.0/117=26...(21) HA LEU 96 + HA PRO 58 OK 29 71 95 44 2.8-5.9 ~3333=15, ~3316=9, 3345/2.3=9, ~1183=6...(9) HA LEU 96 + HA PRO 358 OK 27 71 50 75 2.9-5.4 3341/3.6=19, ~3337=15, 3367/3.6=14, 3344/3.8=13...(13) HA TYR 52 - HA PRO 358 far 0 97 0 - 6.2-9.0 HA ALA 63 - HA PRO 358 far 0 97 0 - 8.6-10.3 HA ALA 63 - HA PRO 58 far 0 97 0 - 9.0-10.5 HA GLN 64 - HA PRO 58 far 0 60 0 - 9.9-11.9 HA GLN 64 - HA PRO 358 far 0 60 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 15 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 58 + HA PRO 358 OK 29 100 30 98 2.2-5.7 2141/2.3=25, 2.3/118=21, 2152=21, 3.0/123=19...(27) HA3 GLY 94 - HA PRO 358 poor 20 65 30 - 2.1-8.0 HD2 PRO 97 - HA PRO 58 far 10 100 10 - 3.9-6.5 HD2 PRO 97 - HA PRO 358 far 7 100 8 - 2.9-7.1 HA GLU 54 - HA PRO 58 far 0 90 0 - 6.7-8.0 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.0-10.8 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 7.2-9.1 HA GLU 113 - HA PRO 358 far 0 89 0 - 7.9-11.8 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 8.1-10.5 HA GLU 54 - HA PRO 358 far 0 90 0 - 8.6-11.3 HD2 PRO 126 - HA PRO 58 far 0 99 0 - 9.1-20.1 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 9.2-12.2 HA VAL 104 - HA PRO 358 far 0 87 0 - 9.8-14.6 HA VAL 104 - HA PRO 58 far 0 87 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 3 out of 29 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 HD3 PRO 58 + HG3 PRO 358 OK 47 100 53 89 1.1-5.2 1.8/996=16, 2154/1.8=14, 2141/2.3=13, 2731/8116=10...(28) HD2 PRO 97 - HG3 PRO 58 far 5 100 5 - 1.9-6.5 HD2 PRO 97 - HG3 PRO 358 far 5 100 5 - 2.1-6.8 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 4.4-21.2 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 4.7-9.9 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 5.2-9.6 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 5.2-8.8 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 5.3-10.6 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 6.1-9.2 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 6.1-11.0 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 6.5-20.5 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 6.7-11.3 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 6.8-11.3 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 6.8-10.4 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 6.9-10.9 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.2-7.5 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 7.2-8.3 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 7.4-11.2 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 7.7-21.1 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 8.0-10.3 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 8.1-12.0 HD3 PRO 58 - HG2 PRO 98 far 0 69 0 - 8.5-11.9 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 8.6-12.3 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 8.7-9.4 HD2 PRO 126 - HG3 PRO 58 far 0 99 0 - 9.0-18.3 HD3 PRO 112 - HG3 PRO 358 far 0 98 0 - 9.4-14.0 HD3 PRO 112 - HG3 PRO 58 far 0 98 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 2 out of 13 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 58 + HG3 PRO 358 OK 40 100 43 95 1.9-6.0 996=28, 1.8/983=20, 2143/2.3=17, 2144/2.3=14...(25) HA LEU 96 - HG3 PRO 58 poor 16 71 23 - 2.2-4.9 HA LEU 96 - HG3 PRO 358 poor 14 71 30 68 1.8-4.7 ~8242=26, 3341/2.3=13, 3344/1.8=7, ~3337=6...(17) HA TYR 52 - HG3 PRO 358 far 0 97 0 - 5.3-9.3 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 6.7-10.3 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 7.0-8.8 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 7.8-12.0 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.3-10.8 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.5-8.7 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 9.0-12.7 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.4-12.7 HD2 PRO 58 - HG2 PRO 98 far 0 69 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 58 + HG3 PRO 358 OK 39 100 40 97 1.2-5.2 118=25, 123/2.3=22, 3.5/2166=21, 3.6/996=19...(23) HA GLU 125 - HG2 PRO 98 far 0 48 0 - 8.1-19.5 HA GLU 125 - HG2 PRO 398 far 0 48 0 - 8.6-16.3 HA PRO 58 - HG2 PRO 398 far 0 69 0 - 9.5-11.4 HA GLU 125 - HG3 PRO 58 far 0 81 0 - 9.8-16.9 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 - HD2 PRO 58 far 12 98 13 - 2.0-5.3 HG2 PRO 58 - HD2 PRO 358 far 8 100 8 - 3.4-7.5 HB VAL 119 - HD2 PRO 358 far 2 98 3 - 3.3-8.5 HG2 PRO 97 - HD2 PRO 358 far 2 76 3 - 3.6-7.3 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 4.5-7.7 QG GLU 54 - HD2 PRO 358 far 0 100 0 - 5.4-10.8 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 58 + HD2 PRO 358 OK 45 100 48 96 1.9-6.0 984=26, 983/1.8=21, 2.3/2143=19, 2.3/2144=15...(25) HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 6.7-10.3 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 9.5-13.2 HG2 PRO 98 - HD2 PRO 58 far 0 99 0 - 9.6-13.5 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 6 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HA GLN 71 - HA PRO 75 far 10 81 13 - 4.4-6.3 HB3 SER 79 - HA PRO 75 far 2 100 3 - 4.6-7.8 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 7.6-11.2 HB3 SER 79 - HA PRO 375 far 0 100 0 - 8.0-13.9 HA GLN 71 - HA PRO 375 far 0 81 0 - 9.5-14.4 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 7 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 74 + HA PRO 75 OK 39 89 48 92 3.2-6.7 1270/6.0=49, 7.0=42, 8315/3007=31, 2675/3.6=25...(9) QD ARG 74 - HA PRO 375 far 0 89 0 - 6.2-11.9 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 6.2-10.1 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 8.2-10.6 HD3 ARG 70 - HA PRO 375 far 0 93 0 - 8.5-13.8 HD2 ARG 44 - HA PRO 375 far 0 100 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 4.11 A increased from 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 6.2-10.1 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.58: * HA PRO 75 + HD2 PRO 75 OK 58 100 58 100 3.6-3.6 3.6=100 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 7.6-11.2 Violated in 17 structures by 0.30 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB PRO 75 - HD3 PRO 375 far 3 100 3 - 4.0-9.4 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 5.8-10.9 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 7.5-11.6 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 3 out of 10 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD3 PRO 75 OK 36 99 40 92 2.0-5.7 2.5/2688=57, ~2687=37, 995/2704=24, 2685/1.8=21...(10) QB GLU 76 + HD3 PRO 75 OK 33 100 40 82 3.9-6.1 3.1/2705=33, ~310=31, ~2719=26, 7.1=16...(8) QB GLU 76 - HD3 PRO 375 far 7 100 8 - 3.0-9.6 QG PRO 75 - HD3 PRO 375 far 3 100 3 - 4.1-8.1 QB ARG 70 - HD3 PRO 375 far 0 99 0 - 4.8-8.9 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 5.3-11.2 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.2-11.0 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 8.4-15.0 HB2 GLU 81 - HD3 PRO 375 far 0 65 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 109 - HA PRO 409 far 0 100 0 - 7.7-14.0 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 8 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 7 92 8 - 4.8-6.1 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.0-9.9 HG3 PRO 109 - HA PRO 409 far 0 100 0 - 7.1-13.8 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 7.6-16.1 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 8.8-14.4 HB2 LEU 62 - HA PRO 109 far 0 100 0 - 9.5-13.4 HG LEU 89 - HA PRO 409 far 0 89 0 - 9.7-17.7 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 4 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 109 - HA PRO 409 far 0 100 0 - 8.8-15.8 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.2-10.0 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.6-14.7 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 15 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA3 GLY 94 - HA PRO 412 far 13 87 15 - 3.2-8.2 HA GLU 113 - HA PRO 412 lone 8 99 43 19 3.1-5.8 3837/3745=8, 2.9/3809=3, 3837/2290=3, 107/108=2...(6) HA LEU 62 - HA PRO 112 far 0 71 0 - 4.5-7.5 HA GLU 113 - HA PRO 112 far 0 99 0 - 4.5-4.9 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 6.6-11.5 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.4-8.2 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 7.5-11.4 HA LEU 62 - HA PRO 412 far 0 71 0 - 7.7-10.2 HA VAL 104 - HA PRO 112 far 0 98 0 - 8.2-10.0 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 8.4-13.2 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 8.4-12.2 HA2 GLY 110 - HA PRO 412 far 0 95 0 - 8.7-14.6 HA ARG 66 - HA PRO 112 far 0 99 0 - 8.8-11.1 HD2 PRO 126 - HA PRO 112 far 0 90 0 - 9.9-23.1 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 HD2 PRO 112 - HA PRO 412 far 0 100 0 - 6.1-10.4 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 12 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 412 lone 4 78 30 18 1.3-7.8 158/111=14, 3854/5.3=3, 144/108=1 HB2 LEU 93 - HA PRO 112 far 4 78 5 - 2.6-9.1 HB3 GLU 113 - HA PRO 412 lone 2 97 30 6 2.1-6.2 3.0/1035=4, 4.0/3809=2 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 4.6-5.5 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.5-7.2 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.1-7.5 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.3-6.6 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 6.9-10.0 QB ALA 61 - HA PRO 412 far 0 92 0 - 8.0-9.5 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 8.2-12.7 HG LEU 118 - HA PRO 412 far 0 68 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 9 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 4.6-8.5 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 5.6-10.0 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 6.4-10.0 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.4-14.3 HG LEU 84 - HA PRO 112 far 0 100 0 - 9.6-14.5 HB ILE 100 - HA PRO 112 far 0 99 0 - 9.6-12.3 HG LEU 86 - HA PRO 412 far 0 90 0 - 9.9-14.5 HG LEU 87 - HA PRO 112 far 0 95 0 - 10.0-13.7 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 17 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 112 far 0 96 0 - 4.6-8.4 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 5.0-9.4 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 5.1-9.1 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.2-7.6 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 6.2-9.1 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.2-10.1 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.6-8.8 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 6.8-13.3 QG PRO 126 - HB3 PRO 112 far 0 57 0 - 7.7-24.2 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 7.9-11.1 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 8.6-11.3 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 8.8-11.7 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 8.9-12.8 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.0-12.4 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 9.5-12.1 HG2 PRO 109 - HB3 PRO 412 far 0 99 0 - 9.8-14.1 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 12 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 91 + HB3 PRO 412 OK 23 97 45 52 1.2-4.4 3.6/1166=46, 1049/2.3=5, 486/1.8=4, 3769/3.0=3 HA PHE 92 - HB3 PRO 112 far 9 95 10 - 3.7-6.4 HA PHE 92 - HB3 PRO 412 far 5 95 5 - 4.0-7.3 HA GLN 59 - HB3 PRO 112 far 2 73 3 - 3.8-7.7 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 5.4-8.9 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 5.6-7.0 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 5.7-8.8 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 6.9-10.0 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 9.4-11.6 HB3 SER 111 - HB3 PRO 412 far 0 93 0 - 9.5-13.0 QA GLY 127 - HB3 PRO 112 far 0 96 0 - 9.6-22.9 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 11 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 91 - HG2 PRO 412 poor 8 97 40 20 1.6-6.4 1042/2.3=13, 486/2.3=4, 3769/2.3=3 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 4.6-8.2 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 4.9-8.5 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.0-6.4 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 6.0-10.0 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 6.3-9.0 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 6.4-10.2 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.4-10.9 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.1-11.4 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 9.2-13.3 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 HG2 PRO 112 - HG3 PRO 412 far 0 100 0 - 5.8-10.7 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 9.7-13.3 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 12 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLN 91 - HG3 PRO 412 far 15 97 15 - 1.4-6.8 HB3 SER 111 - HG3 PRO 112 far 2 93 3 - 4.0-5.9 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 4.6-8.5 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 4.8-7.8 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 6.0-9.0 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.1-9.1 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 6.6-11.7 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.7-12.2 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 8.0-10.9 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 8.4-12.4 QA GLY 127 - HG3 PRO 112 far 0 96 0 - 9.8-24.7 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 3 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 7.1-14.6 QB ARG 123 - HA PRO 126 far 0 99 0 - 7.3-9.9 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 4 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-5.4 QB GLU 99 - HA PRO 126 far 0 78 0 - 6.0-14.1 QB GLN 105 - HA PRO 426 far 0 65 0 - 8.0-17.5 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 - 3.3-4.4 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.7-7.0 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 9.4-17.5 QG GLU 125 - HB2 PRO 109 far 0 95 0 - 9.4-16.8 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 10.0-16.6 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 5 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 - 3.7-7.8 HA GLU 113 - QG PRO 126 far 0 73 0 - 5.8-22.5 HD3 PRO 58 - QG PRO 126 far 0 99 0 - 8.7-16.8 HA VAL 104 - QG PRO 126 far 0 71 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 1067 from c13no.peaks (3.82, 3.82, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 126 + HD2 PRO 126 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 86 86 - 100 HD2 PRO 40 + HD2 PRO 40 OK 50 50 - 100 Peak 1068 from c13no.peaks (3.73, 3.73, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HD3 PRO 126 OK 100 100 - 100 Peak 1073 from c13no.peaks (2.27, 2.08, 32.81 ppm; 2.49 A): 1 out of 14 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 7 87 8 - 1.7-5.8 HB2 LEU 89 - HB2 PRO 412 far 2 87 3 - 1.9-10.0 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.2-8.2 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 6.7-9.2 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 7.2-10.8 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 8.1-14.6 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 8.2-11.4 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 8.4-13.0 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.5-12.0 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.6-11.2 HG3 GLU 67 - HB2 PRO 112 far 0 78 0 - 8.8-12.8 HG3 GLU 76 - HB3 PRO 38 far 0 89 0 - 9.0-15.2 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 5 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 - 5.8-11.8 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 6.1-9.5 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 7.6-10.6 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 7.6-12.7 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 11 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 5.1-9.4 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 5.6-10.8 HA GLU 54 - HA PRO 398 far 0 100 0 - 6.4-12.4 QA GLY 128 - HA PRO 398 far 0 100 0 - 6.9-17.7 QA GLY 128 - HA PRO 98 far 0 100 0 - 7.0-20.5 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.0-7.1 HD3 PRO 58 - HA PRO 98 far 0 83 0 - 8.0-10.7 HD3 PRO 98 - HA PRO 398 far 0 100 0 - 8.3-12.1 HD2 PRO 126 - HA PRO 398 far 0 95 0 - 9.1-16.0 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 9 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 4.5-10.0 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.6-6.9 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.9-7.7 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 8.0-10.7 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 8.0-10.8 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 8.3-12.9 QB GLN 59 - HA PRO 398 far 0 99 0 - 9.2-12.9 HB2 LEU 118 - HA PRO 398 far 0 85 0 - 9.4-13.3 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 11 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 398 far 0 92 0 - 3.5-5.7 QB GLU 54 - HA PRO 398 far 0 60 0 - 5.4-12.8 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 5.6-8.5 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.4-9.6 HG LEU 93 - HA PRO 98 far 0 99 0 - 7.0-11.1 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 8.3-11.0 QB ARG 123 - HA PRO 98 far 0 92 0 - 8.5-11.2 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 8.6-12.2 HB VAL 104 - HA PRO 398 far 0 76 0 - 8.8-12.3 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.9-12.9 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 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 398 far 0 99 0 - 6.3-10.7 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 7.5-10.5 HG2 PRO 98 - HA PRO 398 far 0 100 0 - 9.7-13.7 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 11 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 97 poor 20 100 20 - 2.4-4.7 HD3 PRO 58 - HD3 PRO 397 poor 19 100 38 51 1.0-4.3 8242/4.5=27, 1751/3327=8, 3341/3.8=8, 2161/241=6...(9) HD3 PRO 98 - HD3 PRO 397 far 9 89 10 - 2.7-7.0 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 4.2-10.8 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 4.6-7.3 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 5.3-8.9 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 6.1-6.2 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.3-10.1 HA GLU 113 - HD3 PRO 397 far 0 83 0 - 9.5-14.5 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 9.9-19.0 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 4 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 - 5.3-8.9 HB2 PHE 50 - HD2 PRO 97 far 0 76 0 - 8.9-14.0 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 12 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 2.3-2.4 2.5=100 HD3 PRO 58 - HA PRO 397 poor 20 100 20 - 2.3-7.7 HD2 PRO 97 - HA PRO 397 poor 12 100 43 29 3.1-7.5 3427/5.9=9, 3413/6.3=8, 1.8/1115=8, 2.3/1119=4 HD3 PRO 58 - HA PRO 97 far 5 100 5 - 5.3-8.7 HA GLU 54 - HA PRO 97 far 2 95 3 - 5.6-9.6 HD3 PRO 98 - HA PRO 397 far 2 89 3 - 5.6-10.6 HA GLU 54 - HA PRO 397 lone 1 95 43 2 2.0-8.9 QA GLY 128 - HA PRO 97 far 0 83 0 - 8.4-21.8 HA ARG 48 - HA PRO 97 far 0 90 0 - 9.2-13.1 HA VAL 104 - HA PRO 397 far 0 81 0 - 9.4-14.3 QA GLY 128 - HA PRO 397 far 0 83 0 - 9.9-20.0 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 5 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 poor 11 100 48 22 3.2-6.9 3422/5.9=10, 1.8/1114=5, 2.3/1119=4, 2.3/1118=3 QD ARG 103 - HA PRO 97 far 0 99 0 - 8.5-10.6 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 8.9-13.4 QD ARG 103 - HA PRO 397 far 0 99 0 - 9.5-13.8 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 2 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 PRO 97 - HA PRO 397 far 0 100 0 - 5.8-9.7 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 14 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 73 78 98 96 3.7-4.9 3.0/3518=86, 3506/6.4=35, 3507/6.4=25, 1184/5.7=25...(6) HG3 GLN 101 + HA PRO 97 OK 39 87 45 100 3.4-6.9 1.8/3518=98, 4092/6.4=40, 4094/4.5=38, 1184/5.7=29...(8) QB GLU 99 + HA PRO 97 OK 21 97 23 98 5.0-6.3 3.2/1190=73, ~465=51, ~3444=47, ~3445=45...(7) HB3 PRO 97 - HA PRO 397 far 13 100 13 - 5.3-9.6 QB GLU 54 - HA PRO 97 far 2 89 3 - 5.2-10.4 QB GLU 54 - HA PRO 397 lone 1 89 30 2 2.4-10.0 QB GLU 99 - HA PRO 397 far 0 97 0 - 6.5-9.2 HB2 GLN 101 - HA PRO 397 far 0 78 0 - 6.8-10.3 HG3 GLN 101 - HA PRO 397 far 0 87 0 - 6.9-12.2 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 8.3-14.2 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 8.7-11.2 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 9.2-18.6 HB2 GLU 125 - HA PRO 397 far 0 73 0 - 9.4-17.9 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 11 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.4-4.7 4.6=100 HG3 PRO 97 - HA PRO 397 lone 8 100 40 19 3.5-7.3 2.3/1115=7, 2.3/1114=5, 1.8/1119=4, 3403=2 HB3 PRO 58 - HA PRO 397 far 5 71 8 - 5.1-8.9 HB3 PRO 58 - HA PRO 97 far 4 71 5 - 5.2-8.5 HG3 PRO 98 - HA PRO 397 far 0 100 0 - 6.0-11.7 QB GLN 59 - HA PRO 397 far 0 97 0 - 6.1-10.8 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 7.7-10.2 QB GLN 105 - HA PRO 97 far 0 100 0 - 9.3-11.3 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 9.4-13.4 HB2 LEU 118 - HA PRO 397 far 0 81 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 10 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 QG GLU 54 - HA PRO 97 far 8 83 10 - 3.1-8.6 HG2 PRO 58 - HA PRO 397 far 6 76 8 - 2.9-8.3 HG2 PRO 97 - HA PRO 397 lone 5 100 33 16 3.2-7.6 2.3/1115=7, 2.3/1114=5, 1.8/1118=3 HB VAL 119 - HA PRO 397 far 2 93 3 - 4.2-9.4 QG GLU 54 - HA PRO 397 lone 1 83 40 2 2.3-8.6 HB VAL 119 - HA PRO 97 far 0 93 0 - 6.3-10.4 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 6.9-10.7 QG GLU 125 - HA PRO 97 far 0 83 0 - 8.7-17.7 QG GLU 125 - HA PRO 397 far 0 83 0 - 9.8-17.2 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 2.5-3.0 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 2.2-2.9 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 5 assignments used, quality = 0.93: * HD3 ARG 44 + HA ARG 44 OK 93 100 95 98 1.7-4.4 5.2=65, 1834/3.0=50, ~705=36, ~709=32...(12) HB2 CYS 69 - HA ARG 44 far 10 99 10 - 4.2-6.6 HD3 ARG 44 - HA ARG 344 far 0 100 0 - 6.1-10.5 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 6.6-10.5 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.1-4.6 5.2=100 HD2 ARG 44 - HA ARG 344 far 3 100 3 - 5.6-9.5 HD3 ARG 70 - HA ARG 344 far 2 85 3 - 4.3-9.0 HD3 ARG 70 - HA ARG 44 far 2 85 3 - 4.5-10.6 QD ARG 74 - HA ARG 44 far 0 96 0 - 8.3-11.7 QD ARG 74 - HA ARG 344 far 0 96 0 - 9.5-13.2 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 9.5-10.9 HD3 PRO 75 - HA ARG 344 far 0 100 0 - 9.8-14.3 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 8 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 ARG 44 - HA ARG 344 far 0 100 0 - 6.3-11.2 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 6.8-9.1 QD1 LEU 73 - HA ARG 344 far 0 93 0 - 7.3-10.7 QD2 LEU 62 - HA ARG 344 far 0 98 0 - 9.6-11.7 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 2 out of 8 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 68 + HA ARG 44 OK 53 95 80 70 1.3-6.0 2524/1843=28, 3.1/2497=21, 3.0/2488=14, 3.1/2507=10...(9) HB2 ARG 44 - HA ARG 344 far 0 100 0 - 6.3-10.6 HG3 ARG 70 - HA ARG 344 far 0 68 0 - 6.3-9.2 HB3 LEU 68 - HA ARG 344 far 0 95 0 - 6.8-11.2 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 6.9-10.7 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 2 assignments used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-3.6 4.0=100 HG3 ARG 44 - HA ARG 344 far 0 100 0 - 6.0-10.1 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 6 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-3.6 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 5.5-9.4 HG2 ARG 44 - HA ARG 344 far 0 100 0 - 6.3-11.0 QD2 LEU 65 - HA ARG 344 far 0 99 0 - 8.2-10.3 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 4 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.2 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.5-12.3 HA GLN 91 - QG ARG 46 far 0 97 0 - 8.6-12.2 HA ARG 46 - QG ARG 346 far 0 100 0 - 9.5-17.3 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 12 assignments used, quality = 0.97: * HA ARG 46 + QD ARG 46 OK 97 100 100 97 2.6-3.9 53=72, 2.9/661=57, ~664=37, ~1961=31...(6) HA ILE 100 - QD ARG 103 far 9 53 18 - 3.2-5.5 QA GLY 127 - QD ARG 103 far 9 90 10 - 2.7-15.3 QA GLY 106 - QD ARG 103 far 3 55 5 - 3.4-6.4 QA GLY 121 - QD ARG 103 far 2 97 3 - 3.2-9.4 QA GLY 121 - QD ARG 403 far 0 97 0 - 6.2-9.8 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.4-8.4 HA GLN 71 - QD ARG 46 far 0 100 0 - 6.7-10.9 HA GLN 105 - QD ARG 403 far 0 95 0 - 7.3-16.9 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.1-11.7 QA GLY 127 - QD ARG 403 far 0 90 0 - 9.3-19.5 QA GLY 106 - QD ARG 403 far 0 55 0 - 9.3-17.3 Violated in 1 structures by 0.00 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.02 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.93: * QD ARG 48 + HA ARG 48 OK 93 100 93 100 1.8-3.9 1185=100, 744/3.0=47, 2.5/1350=41, ~1989=33...(8) QD ARG 48 - HA ARG 348 far 0 100 0 - 4.7-9.4 Violated in 4 structures by 0.10 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QB ARG 48 - HA ARG 348 far 0 100 0 - 4.8-10.6 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.0-7.7 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 7.5-10.7 HG LEU 87 - HA ARG 48 far 0 68 0 - 7.8-12.6 Violated in 0 structures by 0.00 A. Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 1 out of 11 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 QG ARG 66 - HA ARG 348 far 0 65 0 - 4.6-7.3 QB ALA 95 - HA ARG 48 far 0 99 0 - 4.7-6.7 HG LEU 45 - HA ARG 48 far 0 100 0 - 5.0-7.7 QG ARG 48 - HA ARG 348 far 0 100 0 - 5.7-10.7 QB ALA 95 - HA ARG 348 far 0 99 0 - 7.0-8.7 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.4-7.9 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.4-9.7 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.4-12.0 QG ARG 46 - HA ARG 348 far 0 60 0 - 8.9-12.4 QB ALA 43 - HA ARG 348 far 0 98 0 - 9.1-12.2 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 4 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 HA ARG 48 - QG ARG 348 far 0 100 0 - 5.7-10.7 HD3 PRO 98 - QG ARG 48 far 0 100 0 - 7.8-12.1 HD2 PRO 97 - QG ARG 48 far 0 90 0 - 10.0-13.7 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 4 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 48 - QB ARG 348 far 0 100 0 - 4.8-10.6 HD3 PRO 98 - QB ARG 48 far 0 100 0 - 8.5-13.8 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.92: * HA ARG 48 + QD ARG 48 OK 92 100 93 99 1.8-3.9 1173=91, 3.0/744=44, 1350/2.5=38, ~1989=31...(8) HA ARG 48 - QD ARG 348 far 0 100 0 - 4.7-9.4 HD3 PRO 98 - QD ARG 48 far 0 100 0 - 7.1-12.4 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 8.3-15.7 HD2 PRO 97 - QD ARG 48 far 0 90 0 - 9.3-13.9 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 9.6-19.4 Violated in 5 structures by 0.13 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.78: * HD3 ARG 70 + HA ARG 70 OK 60 100 60 100 2.1-4.1 1.8/214=77, 3.0/1195=60, 3.0/213=48, 5.2=41...(14) HD3 PRO 75 + HA ARG 70 OK 46 93 50 99 2.5-4.9 2688=73, 1.8/2687=64, 2704/314=40, 8315/2996=39...(12) HD2 ARG 44 - HA ARG 370 far 2 85 3 - 4.0-7.1 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 4.4-7.1 HD3 PRO 75 - HA ARG 370 far 0 93 0 - 6.5-9.2 HD3 ARG 70 - HA ARG 370 far 0 100 0 - 6.8-9.4 Violated in 15 structures by 0.32 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.76: * HA ARG 70 + HG2 ARG 70 OK 76 78 98 100 2.3-3.3 1195=100, 2.5/2581=88, 213/1.8=61, 214/3.0=57...(13) HA ARG 70 - HG2 ARG 370 far 0 78 0 - 5.8-10.0 Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 16 assignments used, quality = 0.95: * HG2 ARG 70 + HA ARG 70 OK 95 100 95 100 2.3-3.3 1193=96, 2581/2.5=87, 1.8/213=59, 3.0/214=56...(13) ?HB3 LEU 73 - HA ARG 70 poor 20 29 68 - 2.2-4.1 QB LEU 84 - HA ARG 70 far 17 97 18 - 2.7-5.9 ?HB3 LEU 73 - HA ARG 370 poor 6 29 20 - 3.3-6.0 QB LEU 84 - HA ARG 370 far 0 97 0 - 4.4-7.1 QE MET 83 - HA ARG 70 far 0 60 0 - 4.9-6.4 HG2 ARG 70 - HA ARG 370 far 0 100 0 - 5.8-10.0 QE MET 83 - HA ARG 370 far 0 60 0 - 6.1-10.0 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 6.7-10.5 QD LYS 80 - HA ARG 370 far 0 100 0 - 6.7-13.1 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 6.9-12.2 QD LYS 80 - HA ARG 70 far 0 100 0 - 7.0-10.2 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 8.7-13.2 HG2 ARG 78 - HA ARG 370 far 0 73 0 - 8.7-15.9 HB2 LEU 62 - HA ARG 370 far 0 99 0 - 9.5-15.4 HG LEU 89 - HA ARG 70 far 0 95 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 ARG 78 - HA ARG 378 far 0 100 0 - 9.1-13.7 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 9.3-15.0 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 5 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.0-3.6 3.8=100 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 4.7-10.2 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.9-9.2 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 8.2-14.4 Violated in 1 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 1.9-4.2 4.4=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.4-5.5 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 2.1-2.4 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 3.9-7.9 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 7.1-11.9 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 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 4.4-8.5 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 5.9-11.6 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 6.7-12.3 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 9 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 98 - HA ARG 423 far 0 92 0 - 4.2-7.8 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 4.9-7.4 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 5.5-10.9 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.6-11.2 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 8.5-12.6 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 8.9-13.8 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 8.9-11.7 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 4.00 A increased from 3.37 A): 1 out of 6 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.9 3.7=100 HB ILE 100 - HA ARG 123 far 12 99 13 - 3.8-7.1 HG2 ARG 103 - HA ARG 123 far 7 97 8 - 3.6-8.1 HB2 LEU 122 - HA ARG 123 far 5 68 8 - 4.1-5.8 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.3-6.4 HG2 ARG 103 - HA ARG 423 far 0 97 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.94: * HG3 ARG 123 + HA ARG 123 OK 94 100 95 98 2.1-3.1 4033=80, 2.5/1235=42, 3563/3.0=39, ~4044=26...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 3.6-6.9 HG3 ARG 103 - HA ARG 423 far 0 98 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.17 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.97: * HA ARG 123 + QD ARG 123 OK 97 100 98 100 1.9-4.2 4.4=87, 1232/2.5=83, 3.0/612=54, ~4044=35...(11) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.6-7.2 Violated in 4 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 0 76 0 - 3.9-7.3 HB ILE 100 - HA ARG 124 far 0 90 0 - 7.1-11.0 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.5-4.3 574=94, 573/2.1=92, 3.0/4051=88, 3.0/4052=86...(7) Violated in 1 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.8-4.2 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.7 3.8=100 HD3 PRO 75 - HA ARG 374 far 9 89 10 - 4.0-7.9 QD ARG 74 - HA ARG 374 far 0 100 0 - 4.8-11.5 HD2 ARG 44 - HA ARG 374 far 0 96 0 - 6.6-9.7 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 7.0-10.4 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 8 assignments used, quality = 0.97: * QG ARG 74 + HA ARG 74 OK 97 100 100 97 2.0-3.2 3.4=96, ~1270=26, 2656/3.8=12, ~996=7 QG ARG 74 - HA ARG 374 far 0 100 0 - 5.9-10.5 QB ALA 43 - HA ARG 374 far 0 76 0 - 7.5-11.1 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.6-9.2 QG ARG 66 - HA ARG 74 far 0 100 0 - 7.9-12.0 QG ARG 66 - HA ARG 374 far 0 100 0 - 8.0-12.0 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 14 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.3 3.2=100 HG LEU 84 - QD ARG 74 far 10 81 13 - 2.4-6.5 QE MET 83 - QD ARG 74 poor 8 73 33 33 1.4-4.9 1641=17, 1643/7.0=8, 996/5.1=7, 2937/7.7=6 HG LEU 84 - QD ARG 374 far 2 81 3 - 2.9-10.7 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 4.2-10.2 HG LEU 86 - QD ARG 74 far 0 99 0 - 4.7-11.7 HG LEU 87 - QD ARG 74 far 0 97 0 - 5.4-9.8 QE MET 83 - QD ARG 374 far 0 73 0 - 5.5-11.0 HG LEU 87 - QD ARG 374 far 0 97 0 - 5.8-11.7 HB3 ARG 74 - QD ARG 374 far 0 100 0 - 6.5-13.2 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 7.2-16.2 HB3 GLU 41 - QD ARG 374 far 0 100 0 - 7.2-12.7 HG3 PRO 112 - QD ARG 74 far 0 73 0 - 8.3-14.6 HG LEU 86 - QD ARG 374 far 0 99 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 7 assignments used, quality = 0.94: * HB2 ARG 74 + QD ARG 74 OK 94 100 100 94 2.1-3.0 3.2=91, ~1265=21, 6.7/2669=7, 4.8/2675=7 HB3 GLU 81 - QD ARG 74 far 0 87 0 - 4.4-9.1 HB3 GLU 81 - QD ARG 374 far 0 87 0 - 6.2-13.3 HB2 ARG 74 - QD ARG 374 far 0 100 0 - 7.0-13.9 HB2 LEU 65 - QD ARG 74 far 0 71 0 - 7.5-14.2 HB3 PRO 112 - QD ARG 74 far 0 95 0 - 9.4-15.0 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.36 A increased from 4.10 A): 1 out of 6 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-4.3 3636=100, 1.8/3635=90, 3641/3.0=73, ~3644=50 HD3 ARG 108 - HA GLN 107 far 3 61 5 - 4.2-7.3 HD3 ARG 108 - HA GLN 407 far 0 61 0 - 6.8-19.6 HD3 ARG 108 - HA ARG 408 far 0 100 0 - 8.6-20.3 HA CYS 69 - HA ALA 61 far 0 38 0 - 9.4-12.3 HD3 ARG 70 - HA ALA 61 far 0 57 0 - 9.6-12.5 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 10 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.8 3635=100, 1.8/3636=85, 3644/3.0=80, ~3641=53 HB2 PHE 50 + HA ALA 61 OK 43 67 70 91 2.5-5.2 4.4/71=58, ~277=55, ~1666=40, ~869=20 HD2 ARG 108 - HA GLN 107 far 9 61 15 - 3.7-7.3 HB2 PHE 50 - HA ALA 361 far 0 67 0 - 4.9-8.5 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 5.5-8.7 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.8-9.1 HD2 ARG 108 - HA GLN 407 far 0 61 0 - 7.5-18.0 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.4-11.5 HB2 PHE 47 - HA ALA 361 far 0 75 0 - 8.6-11.7 HD2 ARG 108 - HA ARG 408 far 0 100 0 - 8.7-19.0 Violated in 0 structures by 0.00 A. Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 1 out of 8 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 3 61 5 - 4.1-5.8 QB GLN 91 - HA ALA 361 far 2 46 5 - 3.8-7.8 QB GLN 91 - HA ALA 61 far 0 46 0 - 6.1-9.0 HG LEU 89 - HA ARG 108 far 0 78 0 - 7.4-13.2 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 8.8-10.9 HB3 ARG 108 - HA GLN 407 far 0 61 0 - 9.5-20.9 HB3 LEU 87 - HA ALA 361 far 0 55 0 - 9.5-11.7 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 16 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 62 - HA ALA 361 far 2 69 3 - 4.0-8.8 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 4.0-5.7 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.1-4.6 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.4-6.0 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.2-7.7 QB ARG 48 - HA ALA 361 far 0 57 0 - 6.6-9.6 QB ARG 48 - HA ALA 61 far 0 57 0 - 7.4-10.2 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 7.9-10.6 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.8-13.5 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 8.8-10.9 HB3 GLU 53 - HA ALA 361 far 0 42 0 - 9.2-14.3 QB LEU 84 - HA ALA 61 far 0 71 0 - 9.7-13.0 HG3 PRO 109 - HA ARG 408 far 0 92 0 - 9.7-16.3 HG2 ARG 70 - HA ALA 61 far 0 57 0 - 9.9-12.4 HB2 ARG 108 - HA GLN 407 far 0 61 0 - 10.0-19.4 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 16 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-2.7 3.4=100 QB ALA 117 - HA ARG 408 far 15 99 15 - 2.3-7.3 QG ARG 108 - HA GLN 107 far 5 61 8 - 3.3-6.1 QB ALA 63 - HA ALA 361 lone 0 53 50 2 1.5-3.3 934/207=1 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.1-5.0 QB ALA 117 - HA GLN 407 far 0 59 0 - 5.0-9.1 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 6.6-8.9 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 6.8-10.6 HB2 LEU 96 - HA ALA 361 far 0 62 0 - 8.0-11.3 QG ARG 108 - HA GLN 407 far 0 61 0 - 8.0-17.3 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.1-9.3 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.2-9.6 HG3 ARG 70 - HA ALA 61 far 0 75 0 - 9.3-13.6 QB ALA 117 - HA ALA 61 far 0 73 0 - 9.3-10.9 HB2 ARG 44 - HA ALA 61 far 0 44 0 - 9.6-14.0 QG ARG 108 - HA ARG 408 far 0 100 0 - 9.7-18.6 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 4 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 4.4-6.8 HG3 PRO 109 - QG ARG 408 far 0 92 0 - 8.0-16.2 HB2 ARG 108 - QG ARG 408 far 0 100 0 - 8.9-19.2 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 - 7.5-13.1 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 9.0-18.0 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 2 out of 13 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.5-5.2 5.3=91, 184/1.8=72, 3.0/2439=62, ~942=58...(14) HA LEU 62 + HD3 ARG 66 OK 28 85 38 87 3.0-6.7 4.8/2421=48, 203/8.9=20, 1290/1.8=20, 211/2439=16...(11) HA ARG 66 - HD3 ARG 366 poor 19 100 35 54 2.9-9.7 1292=15, 184/1.8=14, 6.3/8285=11, 3.0/2439=9...(8) HA LEU 62 - HD3 ARG 366 far 11 85 13 - 4.7-12.6 HD3 PRO 112 - HD3 ARG 66 far 5 99 5 - 5.3-9.7 HA LYS 80 - HD2 ARG 378 far 5 66 8 - 4.2-10.4 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 6.3-9.6 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 6.6-10.2 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 7.1-12.0 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 9.2-16.4 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 9.2-15.2 HA3 GLY 94 - HD3 ARG 366 far 0 96 0 - 9.3-16.6 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 3 out of 13 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.8-4.7 5.3=96, 8234/3150=66, 1292/1.8=64, 3.0/2441=62...(14) HA LEU 62 + HD2 ARG 66 OK 41 85 55 89 1.7-7.3 4.8/2422=50, 203/8.9=21, 211/2441=16, 2369/8.8=16...(12) HA ARG 66 + HD2 ARG 366 OK 24 100 38 63 3.5-8.6 184=16, 6.3/2360=15, 1292/1.8=13, 3.0/2441=12...(9) HA LEU 62 - HD2 ARG 366 far 6 85 8 - 5.5-12.1 HA LYS 80 - HD2 ARG 378 far 5 63 8 - 4.2-10.4 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 6.0-9.0 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 6.1-9.2 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 6.3-9.6 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 8.5-11.9 HA3 GLY 94 - HD2 ARG 366 far 0 96 0 - 8.5-16.4 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 8.9-16.3 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 9.0-14.3 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 9.8-13.7 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 10 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.5-5.2 5.3=100 HD3 ARG 66 - HA ARG 366 poor 20 100 38 53 2.9-9.7 1.8/184=14, 1289=13, 8285/6.3=11, 2439/2.9=10...(7) HB3 PHE 47 - HA ARG 66 far 5 100 5 - 5.4-8.1 HB3 PHE 92 - HA GLU 413 lone 5 50 45 20 2.2-7.6 2.4/107=9, 4.4/112=5, 1.8/184=4, 685/1035=2 HB3 PHE 92 - HA GLU 113 far 1 50 3 - 5.0-8.7 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 5.9-9.1 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 6.6-9.5 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 6.6-10.2 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 8.7-12.2 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 1294 from c13no.peaks (1.59, 1.59, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 66 + QG ARG 66 OK 100 100 - 100 Peak 1300 from c13no.peaks (2.32, 2.32, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HG2 GLU 41 OK 100 100 - 100 Peak 1306 from c13no.peaks (2.19, 2.19, 35.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 Peak 1308 from c13no.peaks (2.19, 4.47, 58.24 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.0-4.2 4.0=100 HB2 MET 83 - HA GLU 41 far 0 68 0 - 7.2-10.1 HB VAL 77 - HA GLU 41 far 0 100 0 - 8.6-14.8 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; 3.82 A increased from 3.59 A): 2 out of 7 assignments used, quality = 0.98: * HG3 GLN 59 + HA GLN 59 OK 98 100 98 100 2.1-3.9 3.7=100 HG3 GLN 59 + HA GLN 359 OK 39 100 45 87 3.1-6.3 2203=29, 880/877=27, 1.8/2204=22, 8211/8214=16...(16) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 4.8-7.6 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 6.3-10.6 QB GLU 90 - HA GLN 359 far 0 78 0 - 6.4-10.7 QB GLU 90 - HA ARG 46 far 0 39 0 - 7.3-11.3 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 7.5-13.1 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 16 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 - HA GLU 67 poor 13 57 23 - 2.7-5.4 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 3.5-5.7 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 4.0-13.0 QG PRO 75 - HA GLU 67 far 0 74 0 - 4.2-9.2 QB ARG 70 - HA GLU 367 far 0 57 0 - 6.7-10.0 QG PRO 75 - HA GLU 367 far 0 74 0 - 7.2-11.2 HB3 PRO 126 - HA GLU 60 far 0 76 0 - 7.4-24.6 QB GLU 76 - HA GLU 367 far 0 81 0 - 7.6-14.5 QB GLU 76 - HA GLU 67 far 0 81 0 - 8.0-13.8 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.3-14.6 QB GLN 82 - HA GLU 67 far 0 89 0 - 9.4-13.1 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 9.6-12.0 HB3 PRO 97 - HA GLU 360 far 0 57 0 - 9.7-12.0 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 9.8-19.8 QB GLU 54 - HA GLU 360 far 0 95 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 4.15 A increased from 3.32 A): 2 out of 9 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-3.8 3.7=100 HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.6-4.0 4.1=100 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 5.2-8.6 HB2 LEU 87 - HA GLU 367 far 0 54 0 - 5.6-8.7 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 6.0-10.7 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.1-11.1 HG2 GLU 67 - HA GLU 367 far 0 70 0 - 8.8-12.9 HG2 GLN 101 - HA GLU 60 far 0 83 0 - 9.2-14.2 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 9.6-13.3 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; 4.24 A increased from 3.39 A): 1 out of 8 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-4.2 3.7=100 HA PHE 50 - HG3 GLN 364 poor 18 81 23 - 3.8-9.9 HA PHE 50 - HG3 GLN 64 far 12 81 15 - 3.5-7.5 HA ALA 63 - HG3 GLN 64 far 2 85 3 - 4.5-6.7 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 5.5-9.9 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 5.5-9.6 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 6.1-12.4 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 7.8-11.5 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 8 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.8-3.7 3.7=100 HA PHE 50 - HG2 GLN 364 far 6 81 8 - 3.3-9.3 HA PHE 50 - HG2 GLN 64 far 4 81 5 - 3.4-7.7 HA ALA 63 - HG2 GLN 64 far 2 85 3 - 3.9-6.1 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 4.4-8.6 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.4-8.4 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 6.5-10.9 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 7.2-11.4 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; 4.19 A increased from 3.35 A): 1 out of 13 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-4.2 3.7=100 HG2 GLN 59 - HA TYR 352 far 1 51 3 - 2.0-9.6 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 5.5-9.6 HB3 CYS 69 - HA GLN 364 far 0 68 0 - 5.7-8.9 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 6.1-12.4 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 6.9-10.5 QB GLU 90 - HA GLN 364 far 0 97 0 - 7.5-11.5 HG2 GLN 59 - HA GLN 364 far 0 83 0 - 7.7-11.8 HG3 GLN 64 - HA GLN 364 far 0 100 0 - 7.8-11.5 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.9-10.7 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 8.0-10.1 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 8.9-12.0 QB GLU 90 - HA GLN 64 far 0 97 0 - 9.4-13.0 Violated in 1 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 3.03 A increased from 2.85 A): 1 out of 16 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 60 - HA TYR 52 poor 16 59 28 - 1.8-5.4 QB GLU 67 - HA GLN 64 far 15 85 18 - 2.3-4.3 QG GLU 53 - HA TYR 52 far 3 63 5 - 3.3-4.3 HB2 GLU 60 - HA TYR 352 far 3 59 5 - 2.3-6.1 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.0-8.1 QG GLU 53 - HA TYR 352 far 0 63 0 - 4.4-9.2 HB2 LEU 68 - HA GLN 364 far 0 78 0 - 5.8-9.1 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.9-9.5 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.1-9.2 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 7.1-10.4 HB3 GLN 64 - HA GLN 364 far 0 100 0 - 7.3-11.5 QG GLU 90 - HA GLN 364 far 0 100 0 - 7.4-13.3 QB GLU 67 - HA GLN 364 far 0 85 0 - 8.3-11.4 HB3 GLN 64 - HA TYR 352 far 0 71 0 - 8.4-11.8 QB GLN 71 - HA GLN 364 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 6 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 5.2-7.2 HB2 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.0-11.7 HG3 GLU 67 - HG2 GLN 364 far 0 60 0 - 8.7-14.4 HB2 PRO 126 - HG2 GLN 64 far 0 60 0 - 9.7-28.3 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 1 out of 13 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 3.9-6.2 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.2-7.4 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.7-10.4 HB3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.4-12.7 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 7.4-9.7 HB2 LEU 68 - HG2 GLN 364 far 0 78 0 - 7.8-12.5 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 7.8-11.1 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 7.9-14.4 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 8.0-12.7 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 8.2-12.0 QG GLU 90 - HG2 GLN 64 far 0 100 0 - 9.1-15.4 QB GLN 71 - HG2 GLN 64 far 0 100 0 - 9.9-11.8 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; 3.34 A increased from 3.14 A): 2 out of 7 assignments used, quality = 0.90: * HG3 GLN 71 + HA GLN 71 OK 75 100 78 96 2.2-2.9 3.9=60, 1.8/1355=58, 2628/2.9=46, ~271=29...(6) QG GLN 82 + HA GLN 82 OK 58 59 100 100 2.5-3.3 3.3=100 QG GLN 82 - HA GLN 382 far 0 59 0 - 5.8-13.7 QB GLU 90 - HA GLN 382 far 0 40 0 - 7.4-12.3 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.7-11.8 QG GLN 82 - HA GLN 71 far 0 100 0 - 9.0-12.9 HG3 GLN 71 - HA GLN 82 far 0 59 0 - 9.6-14.9 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; 3.45 A increased from 3.25 A): 3 out of 12 assignments used, quality = 0.98: * HA GLN 71 + HG3 GLN 71 OK 93 100 95 98 2.2-2.9 3.9=67, 1355/1.8=62, 2.9/2628=50, ~271=32...(6) HA GLN 82 + QG GLN 82 OK 67 67 100 100 2.5-3.3 3.3=100 HB3 SER 79 + QG GLN 82 OK 27 86 75 41 1.8-5.2 3.7/2934=34, 346/7.1=11 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 4.0-6.2 HA GLN 82 - QG GLN 382 far 0 67 0 - 5.8-13.7 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 6.1-11.0 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 7.5-13.1 HB3 SER 79 - HG3 GLN 71 far 0 87 0 - 8.4-13.7 HB3 SER 79 - QG GLN 382 far 0 86 0 - 8.6-14.4 HA GLN 71 - QG GLN 82 far 0 100 0 - 9.0-12.9 HA GLN 82 - HG3 GLN 71 far 0 68 0 - 9.6-14.9 HB3 SER 111 - QG GLN 82 far 0 91 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.6-3.6 221=99, 2.9/271=65, 1348/1.8=48, ~272=38...(8) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 4.5-6.5 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 7.8-11.7 HB3 SER 79 - HG2 GLN 71 far 0 87 0 - 9.6-13.8 Violated in 4 structures by 0.01 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 6 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 - 3.1-5.1 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 8.8-13.0 HG2 PRO 40 - HG2 GLU 367 far 0 95 0 - 9.1-13.0 HB2 GLN 64 - HG2 GLU 367 far 0 60 0 - 9.4-13.9 HG3 GLU 67 - HG2 GLU 367 far 0 100 0 - 9.5-13.8 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 11 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.2-5.5 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.2-7.7 QB GLU 67 - HG2 GLU 367 far 0 100 0 - 7.3-11.8 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 8.2-13.4 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 8.3-14.8 QB GLN 59 - HG2 GLU 367 far 0 96 0 - 8.4-11.8 QG GLU 90 - HG2 GLU 67 far 0 87 0 - 8.8-14.3 QB GLN 71 - HG2 GLU 367 far 0 85 0 - 9.0-12.0 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 9.0-13.0 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 9.4-12.1 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 4 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.6-4.0 4.1=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.1-11.1 HA GLU 67 - HG2 GLU 367 far 0 100 0 - 8.8-12.9 HA GLU 60 - HG2 GLU 367 far 0 97 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.8-3.7 191=100, 3.0/2468=59, ~950=41, ~2472=39...(10) HA GLU 67 - HG3 GLU 367 far 0 100 0 - 8.3-11.2 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 8.9-10.7 HA GLU 60 - HG3 GLU 367 far 0 97 0 - 9.4-13.5 Violated in 2 structures by 0.01 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 15 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 2.4-2.7 3.0=96, 3.0/2250=41, 135/3.0=37, 3.6/2249=26...(13) HA2 GLY 57 - HB2 GLU 60 far 0 97 0 - 3.6-5.9 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 4.7-8.6 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.7-6.7 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 4.9-9.2 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 4.9-7.1 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 6.2-8.9 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 6.4-10.4 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.8-8.3 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 7.6-10.7 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.3-10.4 HA GLU 67 - QB GLU 367 far 0 100 0 - 8.5-11.0 HA3 GLY 39 - QB GLU 367 far 0 100 0 - 9.3-13.1 HA GLU 67 - HB3 GLN 364 far 0 68 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 4.08 A increased from 3.43 A): 1 out of 7 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.7-3.9 3.8=100 HB2 MET 83 - HA GLU 381 far 5 100 5 - 4.2-8.0 HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.3-7.3 HB VAL 77 - HA GLU 381 far 0 60 0 - 5.5-13.0 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 5.8-13.0 HB VAL 77 - HA GLU 81 far 0 60 0 - 8.9-13.6 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.43: HB2 PHE 92 + HA LEU 89 OK 43 56 98 79 2.3-4.4 4.0/2935=37, 2.4/3192=29, 473/3.0=27, 3234/3.8=20 HA CYS 69 - HA GLN 71 far 0 56 0 - 6.0-6.5 HB2 PHE 92 - HA LEU 389 far 0 56 0 - 6.3-11.0 HA CYS 69 - HA GLN 371 far 0 56 0 - 8.7-11.7 HA CYS 69 - HA LEU 89 far 0 78 0 - 9.9-11.9 Violated in 4 structures by 0.03 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 2.8-3.8 4.0=92, 3.0/3037=58, ~1085=43, ~3040=26...(7) HA GLU 85 - HG3 GLU 385 lone 1 100 23 4 2.1-8.9 380/5.2=3 Violated in 1 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.99 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 2.6-3.9 4.0=100 HA GLU 85 - HG2 GLU 385 far 5 100 5 - 2.9-9.3 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 5.7-11.4 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 9.6-14.5 Violated in 4 structures by 0.03 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 4 assignments used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 6.2-11.0 HD2 ARG 44 + HG2 GLN 391 far 0 65 0 - 7.0-11.4 HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 7.3-13.7 HD3 PRO 97 + HG2 GLN 391 far 0 68 0 - 9.4-15.7 Violated in 20 structures by 1.49 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 3.4-4.0 3.9=100 HA PHE 92 + HG2 GLN 91 OK 58 76 85 90 2.6-4.4 6.6=42, 3229/8296=39, 3230/3213=27, 380/2.5=25...(11) HA PHE 92 - HG2 GLN 391 poor 19 76 33 75 2.6-8.7 3230/8284=49, 3229/8296=12, 6.6/3209=10, 5.6/3212=10...(10) HA GLN 91 - HG2 GLN 391 poor 16 100 23 72 4.5-8.4 3.9/3209=19, ~3211=19, 2.5/3212=18, 5.5/3227=16...(13) HA GLN 59 - HG2 GLN 391 far 2 93 3 - 5.2-8.0 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 5.6-10.0 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 6.4-10.0 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 7.6-10.9 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 8.4-10.8 HB3 SER 111 - HG2 GLN 391 far 0 73 0 - 8.5-14.0 HB3 SER 111 - HG2 GLN 91 far 0 73 0 - 9.2-15.3 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 2 assignments used, quality = 0.00: HB2 HIS 51 + HG3 GLN 91 far 2 100 3 - 5.6-12.8 HB2 HIS 51 + HG3 GLN 391 far 0 100 0 - 8.6-14.9 Violated in 20 structures by 3.99 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.2 3.9=100 HA PHE 92 + HG3 GLN 91 OK 47 76 68 91 2.7-4.4 6.6=41, 6.3/1155=30, 3229/3216=29, 3230/3215=27...(10) HA GLN 91 - HG3 GLN 391 poor 19 100 25 75 3.8-9.3 2.5/3211=26, 3.9/3209=19, 5.5/3224=14, 5.5/3223=14...(14) HA PHE 92 - HG3 GLN 391 poor 18 76 33 72 1.6-7.8 3229/8294=35, 3230/3215=17, 5.6/3211=14, 6.6/3209=10...(10) HA GLN 59 - HG3 GLN 391 far 2 93 3 - 5.1-8.5 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 5.6-8.6 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 6.5-10.7 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.5-10.4 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 7.5-11.1 HB3 SER 111 - HG3 GLN 391 far 0 73 0 - 8.4-13.6 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 3 assignments used, quality = 0.00: HB3 HIS 51 + HA GLN 91 far 2 90 3 - 5.5-15.0 HB3 CYS 49 + HA GLN 91 far 0 99 0 - 7.8-11.7 HB3 HIS 51 + HA GLN 391 far 0 90 0 - 8.7-16.8 Violated in 19 structures by 3.93 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; 3.55 A increased from 3.34 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.6-3.4 3.4=100 HA PRO 98 - QG GLU 399 far 0 97 0 - 4.2-7.7 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.7-6.3 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 4.8-8.8 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 5.6-8.2 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.4-8.2 HA GLU 99 - QG GLU 399 far 0 100 0 - 7.7-11.1 HA ALA 102 - QG GLU 399 far 0 85 0 - 7.9-12.0 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 3 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 401 lone 0 78 50 1 3.5-5.3 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 7.3-9.9 QD ARG 48 - HA GLN 101 far 0 92 0 - 7.9-13.3 Violated in 0 structures by 0.00 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 26 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.9 3.3=100 QA GLY 106 - QG GLN 105 far 2 78 3 - 2.9-5.3 QA GLY 121 - HG2 GLN 401 far 2 68 3 - 2.9-7.9 QA GLY 121 - QG GLN 405 lone 0 100 28 0 1.6-6.4 QA GLY 127 - QG GLN 405 far 0 99 0 - 3.7-16.5 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 5.2-7.6 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 6.4-11.3 HA GLN 91 - QG GLN 105 far 0 100 0 - 6.5-9.9 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.5-9.8 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 6.7-10.6 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 7.0-10.6 HA PRO 112 - QG GLN 105 far 0 99 0 - 7.3-10.2 HA PHE 92 - QG GLN 105 far 0 85 0 - 7.6-10.4 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 8.0-11.4 HA GLN 91 - QG GLN 405 far 0 100 0 - 8.1-12.1 HA PRO 112 - HG2 GLN 401 far 0 66 0 - 8.3-13.3 QA GLY 127 - QG GLN 105 far 0 99 0 - 8.5-19.8 QA GLY 127 - HG2 GLN 401 far 0 66 0 - 8.6-18.3 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 8.7-12.7 HB3 SER 111 - QG GLN 405 far 0 83 0 - 8.8-12.9 HA PRO 112 - QG GLN 405 far 0 99 0 - 8.8-11.9 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.9-11.0 HA PHE 92 - HG2 GLN 401 far 0 51 0 - 9.1-11.9 HB3 SER 111 - QG GLN 105 far 0 83 0 - 9.2-12.1 QA GLY 106 - QG GLN 405 far 0 78 0 - 9.7-13.8 QA GLY 121 - HG2 GLN 101 far 0 68 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-2.5 3.4=100 HA LEU 122 - QG GLN 107 far 0 89 0 - 3.9-7.5 HA ARG 108 - QG GLN 107 far 0 96 0 - 5.3-6.5 HA ARG 108 - QG GLN 407 far 0 96 0 - 7.1-14.1 HA ARG 123 - QG GLN 107 far 0 100 0 - 7.7-11.2 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.6-11.9 HA GLN 107 - QG GLN 407 far 0 100 0 - 10.0-17.4 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 13 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-3.2 492=99, 1431/1.8=71, 2.9/1266=50, ~3851=39...(14) HD3 PRO 112 - HG2 GLU 413 far 15 99 15 - 1.7-6.2 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 5.1-7.6 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 5.2-9.3 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 5.2-7.3 HA3 GLY 94 - HG2 GLU 413 far 0 97 0 - 5.3-11.8 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 6.0-9.1 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 6.0-9.6 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 8.4-10.9 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 8.9-13.4 HD2 PRO 126 - HG2 GLU 113 far 0 73 0 - 9.1-25.1 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.5-11.8 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.79 A increased from 3.37 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.7 491=98, 1429/1.8=77, 3.0/3851=72, 2.9/1267=57...(13) HD3 PRO 112 - HG3 GLU 413 lone 0 99 40 0 1.6-5.6 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.4-7.4 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 4.7-9.2 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 5.2-8.1 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 5.7-9.7 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 5.8-10.2 HA3 GLY 94 - HG3 GLU 413 far 0 97 0 - 6.3-12.4 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 8.1-11.3 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 8.4-11.5 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 9.0-11.8 Violated in 3 structures by 0.01 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 23 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-2.7 3.0=100 HA LYS 80 - HB2 ARG 74 poor 18 72 25 - 1.4-6.0 HD3 PRO 112 - HB3 GLU 413 far 5 99 5 - 2.7-7.0 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 3.7-8.2 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 4.4-12.6 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 4.9-10.7 HA3 GLY 94 - HB3 GLU 413 far 0 97 0 - 5.4-12.6 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.7-6.6 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 6.0-10.6 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 6.2-10.3 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.0-7.4 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 7.0-13.6 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 7.4-11.2 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 7.6-9.8 HD2 PRO 126 - HB3 GLU 113 far 0 73 0 - 8.4-23.8 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 8.6-16.7 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 8.6-13.7 HA ARG 66 - HB2 ARG 374 far 0 75 0 - 9.0-12.7 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.1-11.1 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 9.1-14.0 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 9.3-14.4 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 9.6-17.8 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.09 A increased from 3.44 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.2-4.2 4.0=100 HA GLU 114 - HG2 GLU 414 far 0 100 0 - 7.0-12.9 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.5-14.3 Violated in 4 structures by 0.02 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 11 assignments used, quality = 0.99: * HA GLU 114 + HG3 GLU 114 OK 99 100 100 99 2.1-3.6 502=88, 3.0/3864=48, ~3869=30, ~1276=29...(8) HA LEU 96 - QG GLU 54 far 0 79 0 - 4.2-8.2 HD2 PRO 58 - QG GLU 354 far 0 99 0 - 5.4-10.8 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.5-7.7 HA LEU 96 - QG GLU 354 far 0 79 0 - 6.1-11.2 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 6.7-8.6 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 7.1-13.2 HA TYR 52 - QG GLU 354 far 0 92 0 - 7.6-9.3 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.7-15.2 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 9.1-12.0 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 9.6-16.0 Violated in 5 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 3 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.2 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 QB GLN 107 - HA GLU 125 far 0 100 0 - 7.7-13.2 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 5 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 4.9-10.7 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 5.9-12.4 HB3 GLN 101 - HA GLU 425 far 0 92 0 - 8.9-15.3 HB3 ARG 103 - HA GLU 425 far 0 85 0 - 9.6-20.2 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 2.3-3.0 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=11 QB GLU 99 - HA GLU 125 far 5 95 5 - 4.7-13.9 HB2 GLN 101 - HA GLU 425 far 0 100 0 - 8.7-16.9 HG3 GLN 101 - HA GLU 425 far 0 99 0 - 8.8-17.1 QB GLU 99 - HA GLU 425 far 0 95 0 - 9.2-16.4 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 8 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HA ASP 120 - HB2 GLN 401 far 6 51 13 - 3.6-5.6 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 4.9-11.6 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 5.5-10.1 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 6.2-8.8 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 7.5-10.3 HA GLU 125 - HB2 GLN 401 far 0 84 0 - 8.7-16.9 HA PRO 58 - HB2 GLU 125 far 0 81 0 - 9.3-19.0 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 1 assignment used, quality = 0.00: HD2 ARG 108 + HA GLU 425 far 0 99 0 - 9.2-23.6 Violated in 20 structures by 28.04 A. Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.2 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 5.6-11.1 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 9 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.5 3.0=100 HA THR 56 - HB3 GLU 353 far 6 83 8 - 3.2-6.9 HA GLU 53 - HB3 GLU 353 far 5 100 5 - 3.0-12.5 HA THR 56 - HB3 GLU 53 far 0 83 0 - 5.0-7.5 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 6.7-10.6 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 6.9-8.3 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 7.5-11.0 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 7.6-14.3 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 8.0-11.2 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 67 - QB ARG 70 poor 10 64 35 45 2.7-5.4 2596/2.5=22, 2481/4.0=21, 1323=5, 2246/6.0=5 HA GLU 53 - HB2 GLU 353 far 3 100 3 - 3.5-12.0 HA THR 56 - HB2 GLU 53 far 0 83 0 - 3.8-6.6 HA THR 56 - HB2 GLU 353 far 0 83 0 - 3.9-7.0 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 6.3-7.9 HA GLU 67 - QB ARG 370 far 0 64 0 - 6.7-10.0 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 6.8-10.9 HA3 GLY 39 - QB ARG 370 far 0 62 0 - 6.8-10.3 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 8.0-11.6 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 8.6-11.8 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 7 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.5 3.0=100 HB3 GLU 53 - HA GLU 353 far 5 100 5 - 3.0-12.5 HB ILE 100 - HA ALA 417 far 0 70 0 - 5.3-10.2 HB ILE 100 - HA ALA 117 far 0 70 0 - 6.5-8.6 HB2 ARG 108 - HA ALA 417 far 0 62 0 - 6.6-13.7 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 8.6-14.9 HB ILE 100 - HA GLU 53 far 0 73 0 - 9.8-13.0 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 1.9-2.2 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 1.9-3.6 1530=83, 1521/3.0=82, 1497/1.8=74, ~1498=41...(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 2.2-2.9 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 3 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 78 - HB3 ASP 37 far 0 93 0 - 7.7-16.8 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 9.0-14.3 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.6-5.4 2.0/1476=99, 1498/1.8=94, ~1497=83, ~1475=81...(9) HB3 PRO 38 - HB3 ASP 37 far 10 99 10 - 5.5-7.2 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 6.0-12.0 QB PRO 75 - HB3 ASP 37 far 0 90 0 - 8.5-15.8 Violated in 1 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 2 95 3 - 4.4-10.7 HG3 GLU 76 + HB3 ASP 37 far 0 85 0 - 8.9-16.4 Violated in 20 structures by 3.97 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 1 out of 9 assignments used, quality = 0.43: HA ALA 117 + HB3 ASP 120 OK 43 97 48 94 2.4-4.3 3900/1.8=71, 3899=53, ~1490=34, 625/1494=26 HA2 GLY 57 - HB3 ASP 120 far 8 76 10 - 2.0-6.0 HA THR 56 - HB3 ASP 120 far 0 78 0 - 4.6-8.7 HA2 GLY 57 - HB3 ASP 420 far 0 76 0 - 5.7-11.1 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 6.3-8.1 HA THR 56 - HB3 ASP 420 far 0 78 0 - 7.4-14.4 HA GLU 53 - HB3 ASP 120 far 0 100 0 - 8.9-11.9 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 9.1-12.6 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 9.6-12.9 Violated in 20 structures by 1.16 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 119 - HB3 ASP 120 far 10 81 13 - 3.6-6.3 HG2 PRO 58 - HB3 ASP 120 lone 4 96 30 14 3.6-5.3 1755/1488=10, 606/6.7=4 HB VAL 119 - HB3 ASP 420 far 0 81 0 - 4.9-9.8 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 6.4-11.1 HG2 PRO 58 - HB3 ASP 420 far 0 96 0 - 6.9-10.6 HG3 GLU 113 - HB3 ASP 120 far 0 71 0 - 7.6-11.7 HG3 GLU 114 - HB3 ASP 120 far 0 81 0 - 9.3-11.4 QG GLU 54 - HB3 ASP 420 far 0 92 0 - 9.8-14.3 Violated in 20 structures by 1.00 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 117 + HB3 ASP 120 far 12 100 13 - 4.1-5.6 HB2 LEU 96 + HB3 ASP 420 far 9 68 13 - 3.8-7.3 HB2 LEU 96 + HB3 ASP 120 far 0 68 0 - 5.8-9.6 QB ALA 117 + HB3 ASP 420 far 0 100 0 - 7.5-11.3 QG ARG 108 + HB3 ASP 420 far 0 97 0 - 7.7-15.0 Violated in 20 structures by 1.21 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 1 out of 2 assignments used, quality = 0.95: QG2 VAL 119 + HB3 ASP 120 OK 95 96 100 100 2.3-3.4 1491/1.8=76, 806/1494=74, 1761/3.0=72, 6.7=34...(9) QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 5.4-7.5 Violated in 0 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 0 out of 9 assignments used, quality = 0.00: HG2 PRO 58 + HB2 ASP 120 far 5 99 5 - 3.6-6.2 HB VAL 119 + HB2 ASP 120 far 0 90 0 - 4.8-6.4 HG2 PRO 97 + HB2 ASP 420 far 0 57 0 - 4.9-10.9 HB VAL 119 + HB2 ASP 420 far 0 90 0 - 5.7-10.1 HG2 PRO 97 + HB2 ASP 120 far 0 57 0 - 6.3-11.1 HG2 PRO 58 + HB2 ASP 420 far 0 99 0 - 7.0-11.1 QG GLU 54 + HB2 ASP 120 far 0 97 0 - 7.6-11.6 HG3 GLU 113 + HB2 ASP 120 far 0 57 0 - 8.2-11.8 QG GLU 54 + HB2 ASP 420 far 0 97 0 - 9.7-15.3 Violated in 20 structures by 1.46 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.27: QB ALA 117 + HB2 ASP 120 OK 27 100 28 99 4.3-5.7 2.1/3900=90, ~1485=64, ~3899=62, 1320/1495=40...(6) HB2 LEU 96 - HB2 ASP 420 far 2 68 3 - 4.7-8.3 QG ARG 108 - HB2 ASP 420 far 0 97 0 - 6.2-14.7 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 6.2-10.3 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 8.5-11.4 Violated in 20 structures by 1.06 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.86: QG2 VAL 119 + HB2 ASP 120 OK 86 96 90 100 2.8-4.0 3957=85, 1488/1.8=83, 1761/3.0=76, 3981/1496=73...(9) QG2 VAL 119 - HB2 ASP 420 far 0 96 0 - 6.2-7.9 Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 4.57 A increased from 3.66 A): 1 out of 8 assignments used, quality = 0.85: HA ALA 117 + HB2 ASP 120 OK 85 97 88 100 3.0-4.4 3900=97, 1485/1.8=97, 2.1/1490=78, 625/1496=39 HA2 GLY 57 - HB2 ASP 120 far 11 76 15 - 2.1-6.9 HA THR 56 - HB2 ASP 120 far 2 78 3 - 3.9-9.2 HA2 GLY 57 - HB2 ASP 420 far 0 76 0 - 6.1-12.8 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 6.6-8.6 HA THR 56 - HB2 ASP 420 far 0 78 0 - 8.2-13.5 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 9.1-13.0 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 9.5-12.8 Violated in 6 structures by 0.15 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.05 A increased from 3.82 A): 1 out of 6 assignments used, quality = 1.00: H GLY 121 + HB3 ASP 120 OK 100 100 100 100 2.5-4.0 4.3=85, 1495/1.8=75, 597/1494=70, 592/1323=34...(8) H VAL 104 - HB3 ASP 420 far 7 100 8 - 3.8-8.1 H VAL 104 - HB3 ASP 120 far 0 100 0 - 8.0-10.4 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.5-10.3 H ALA 115 - HB3 ASP 420 far 0 78 0 - 9.4-13.5 H GLY 121 - HB3 ASP 420 far 0 100 0 - 9.9-13.8 Violated in 3 structures by 0.01 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.96: H ASP 120 + HB3 ASP 120 OK 96 99 100 97 2.1-2.6 804/1.8=73, 4.0=53, 597/1493=35, 806/1488=24...(10) H ALA 55 - HB3 ASP 120 far 0 100 0 - 7.5-11.1 H ASP 120 - HB3 ASP 420 far 0 99 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 4.07 A increased from 3.83 A): 1 out of 6 assignments used, quality = 0.97: H GLY 121 + HB2 ASP 120 OK 97 100 98 100 2.3-3.9 4.3=86, 1493/1.8=76, 597/1496=66, 1320/1490=31...(9) H VAL 104 - HB2 ASP 420 far 0 100 0 - 4.6-7.3 H VAL 104 - HB2 ASP 120 far 0 100 0 - 7.7-10.1 H ALA 115 - HB2 ASP 420 far 0 78 0 - 8.3-14.3 H ALA 115 - HB2 ASP 120 far 0 78 0 - 9.0-10.7 H GLY 128 - HB2 ASP 120 far 0 60 0 - 9.9-18.7 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 3 assignments used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 98 2.2-3.2 1494/1.8=73, 804=65, 597/1495=36, 625/3900=28...(10) H ALA 55 - HB2 ASP 120 far 0 100 0 - 8.0-11.9 H ASP 120 - HB2 ASP 420 far 0 96 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.6 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=51...(8) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.71 A increased from 4.43 A): 1 out of 4 assignments used, quality = 0.62: QG PRO 38 + HB2 ASP 37 OK 62 65 95 100 3.5-5.0 2.0/1497=93, ~1476=67, ~1530=65, ~1475=65...(10) HB2 GLU 41 - HB2 ASP 37 far 2 81 3 - 4.7-10.3 HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-6.4 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 8.3-14.4 Violated in 6 structures by 0.05 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 3.1-3.5 1555=96, 1.8/1556=79, 1506/1.8=70, ~1557=47...(15) Violated in 1 structures by 0.01 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.37 A increased from 4.77 A): 1 out of 4 assignments used, quality = 0.96: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.4-5.4 2.3/1556=100, 2.3/1501=99, 1508/1.8=87, 5.6=86...(17) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.7-6.0 HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 6.7-13.1 HG3 GLU 76 - HA2 GLY 339 far 0 100 0 - 9.4-16.2 Violated in 2 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): 2 out of 3 assignments used, quality = 0.97: HB3 PRO 38 + HA2 GLY 39 OK 97 100 98 99 4.3-4.8 5.4=76, ~2529=54, ~640=47, ~1534=40...(9) HB2 GLU 41 + HA2 GLY 39 OK 20 68 33 91 4.4-7.1 5.7/1504=42, 5.8/1511=37, 736/6.6=30, 7.2/1502=26...(7) QB PRO 75 - HA2 GLY 39 far 0 97 0 - 6.2-14.7 Violated in 1 structures by 0.01 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 42 + HA2 GLY 39 OK 98 100 100 98 2.9-4.5 1510/1.8=66, 646/3.0=63, 1517/5.4=39, 1526/5.7=39...(10) Violated in 1 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 2.3-2.6 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=47...(14) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 1.9-2.3 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(13) 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 4 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.5-4.7 2.9/1505=91, 2.9/1506=91, 2.2/1509=81, 2.2/1508=79...(13) HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 6.1-12.6 HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.1-8.8 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-4.6 2.3/1505=95, 2.3/1506=95, 1.8/1509=82, ~1556=76...(14) HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 5.6-11.7 HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.0-6.6 HG3 GLU 76 - HA3 GLY 339 far 0 93 0 - 8.4-14.8 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.74 A increased from 4.46 A): 1 out of 5 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.1-4.6 2.3/1505=94, 2.3/1506=94, 1.8/1508=77, ~1556=74...(14) HB3 PRO 38 - HA3 GLY 39 far 17 100 18 - 4.8-5.8 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 5.3-6.5 QB PRO 75 - HA3 GLY 39 far 0 99 0 - 7.3-13.7 QB PRO 75 - HA3 GLY 339 far 0 99 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 5.17 A increased from 4.60 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 42 + HA3 GLY 39 OK 100 100 100 100 4.0-5.1 1504/1.8=91, 646/3.0=75, 1517/5.4=49, 1526/5.7=49...(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 4 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.9-5.2 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 5.5=81...(16) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.3-9.2 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 6.3-13.1 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.7-11.0 Violated in 1 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 2.3-2.4 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 H SER 79 - HA2 GLY 39 far 0 57 0 - 9.9-14.5 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 = 0.94: QB ALA 42 + HB2 PRO 38 OK 94 99 100 95 2.9-4.1 1526/2.2=74, 646/3.9=49, 1504/5.4=34, 1510/5.4=31 Violated in 1 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 7.3-11.5 Violated in 20 structures by 7.87 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 12 assignments used, quality = 0.98: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 33 87 43 89 1.6-4.3 856/3793=32, ~1129=22, ~3811=22, ~3758=18...(12) HA LEU 89 - HB2 PRO 412 far 6 87 8 - 3.0-8.1 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 4.4-7.5 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.2-8.7 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 5.6-8.1 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 6.6-8.6 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.8-9.8 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 7.9-11.5 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 8.5-11.2 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 9.7-12.4 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 9.8-13.5 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 1.9-2.2 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 3.8-4.1 1521/2.0=100, 5.2=54, ~1497=43, ~1476=41...(9) 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 5 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA LEU 87 - HG LEU 68 far 0 61 0 - 5.0-12.0 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.4-10.8 HA CYS 49 - HG LEU 368 far 0 98 0 - 8.2-12.4 HA LEU 87 - HG LEU 368 far 0 61 0 - 8.3-13.0 Violated in 0 structures by 0.00 A. Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 1 out of 3 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HA LEU 65 - HG LEU 68 far 0 90 0 - 3.6-6.7 HA LEU 65 - HG LEU 368 far 0 90 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 10 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 67 - HG LEU 68 far 15 97 15 - 1.9-5.6 HB2 GLN 64 - HG LEU 68 far 4 79 5 - 2.1-7.6 HG2 PRO 40 - HG LEU 68 far 0 99 0 - 6.7-14.9 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 7.2-13.0 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.4-9.1 HG3 GLU 67 - HG LEU 368 far 0 97 0 - 7.5-10.8 HB2 GLN 64 - HG LEU 368 far 0 79 0 - 7.7-11.8 HG2 PRO 40 - HG LEU 368 far 0 99 0 - 9.0-15.5 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.35 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.78: QB ALA 42 + QG PRO 38 OK 78 100 85 92 1.8-4.9 1517/2.2=69, 646/2529=40, 1504/5.7=32, 1510/5.7=29 QB ALA 42 - HG LEU 68 far 0 99 0 - 5.8-9.8 Violated in 5 structures by 0.10 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 13 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-2.9 3.0=100 HB2 ARG 44 - HG LEU 68 far 2 74 3 - 3.6-8.4 HB2 ARG 44 - HG LEU 368 far 0 74 0 - 4.3-10.8 QB ALA 63 - HG LEU 368 far 0 71 0 - 4.8-7.8 QB ALA 63 - HG LEU 68 far 0 71 0 - 6.1-9.9 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 6.4-12.1 HB3 LEU 68 - HG LEU 368 far 0 96 0 - 8.1-13.6 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.4-12.6 HG3 ARG 70 - QG PRO 338 far 0 100 0 - 8.6-13.1 HB3 ARG 78 - QG PRO 38 far 0 100 0 - 9.4-15.8 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 9.7-14.0 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 19 assignments used, quality = 0.00: QB ALA 43 + HG LEU 68 far 7 99 8 - 3.3-6.6 QG ARG 48 + HG LEU 368 far 7 98 8 - 1.9-8.3 QB ALA 43 + QG PRO 38 far 2 100 3 - 3.6-8.4 QG ARG 66 + HG LEU 368 far 0 79 0 - 4.8-8.9 QG ARG 48 + HG LEU 68 far 0 98 0 - 5.3-10.3 HG LEU 45 + HG LEU 68 far 0 99 0 - 5.6-11.6 QG ARG 66 + HG LEU 68 far 0 79 0 - 6.0-9.5 HG LEU 45 + QG PRO 38 far 0 100 0 - 6.6-11.1 QB ALA 43 + HG LEU 368 far 0 99 0 - 7.6-12.5 HG LEU 45 + HG LEU 368 far 0 99 0 - 8.0-14.1 QG ARG 74 + QG PRO 38 far 0 68 0 - 8.4-15.9 QG ARG 48 + QG PRO 38 far 0 99 0 - 8.5-13.6 QB ALA 95 + HG LEU 68 far 0 99 0 - 9.0-11.4 HG2 LYS 80 + QG PRO 38 far 0 97 0 - 9.3-20.8 QG ARG 74 + HG LEU 68 far 0 66 0 - 9.4-13.0 QG ARG 74 + QG PRO 338 far 0 68 0 - 9.7-14.5 HG2 LYS 80 + HG LEU 68 far 0 96 0 - 9.9-17.9 Violated in 20 structures by 0.93 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.6 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=60...(8) HD3 ARG 78 - QD PRO 38 far 0 90 0 - 8.0-16.4 HB3 TRP 72 - QD PRO 38 far 0 71 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.6 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=44...(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 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 7.9-14.2 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.1-9.0 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 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.4 3.0=100 H SER 79 - HA3 GLY 39 far 0 57 0 - 9.5-13.5 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 2.6-3.9 5.0=85, 2529/2.0=74, 643/1476=49, 642/4.4=48...(7) 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 10 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 340 far 0 60 0 - 4.2-7.6 QB GLU 67 - QB PRO 340 far 0 97 0 - 5.0-8.9 QB GLN 71 - QB PRO 40 far 0 60 0 - 5.4-6.9 QB PRO 75 - QB PRO 340 far 0 76 0 - 5.7-11.4 QB PRO 75 - QB PRO 40 far 0 76 0 - 5.7-9.9 QG GLU 90 - QB PRO 40 far 0 63 0 - 6.0-9.6 QB GLU 85 - QB PRO 40 far 0 97 0 - 8.2-11.2 QG GLU 90 - QB PRO 340 far 0 63 0 - 8.8-12.6 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.2-11.3 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 8 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG2 PRO 58 far 6 81 8 - 3.6-5.3 HB3 TRP 72 - HG2 PRO 40 far 2 73 3 - 3.7-7.0 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 6.9-10.6 HA ARG 44 - HG2 PRO 340 far 0 99 0 - 7.5-14.5 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.6-10.1 HB3 TRP 72 - HG2 PRO 340 far 0 73 0 - 9.8-13.7 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.9-11.0 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 6 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 - 3.9-6.8 HB3 ASP 120 - HG3 PRO 398 far 0 49 0 - 5.0-10.6 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.6-10.9 HA ARG 44 - HG3 PRO 340 far 0 99 0 - 8.9-15.3 HB3 TRP 72 - HG3 PRO 340 far 0 73 0 - 9.2-13.4 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 14 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 76 - HG3 PRO 40 far 2 95 3 - 2.3-10.0 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 3.1-8.0 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 3.4-8.9 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 5.3-12.3 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 6.2-11.5 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.4-7.5 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 6.7-11.5 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 7.2-12.1 HG3 GLU 85 - HG3 PRO 40 far 0 96 0 - 7.3-11.8 HG3 GLU 67 - HG3 PRO 340 far 0 89 0 - 8.6-12.8 HB2 LEU 89 - HG3 PRO 40 far 0 100 0 - 8.7-14.6 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.3-10.6 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 9.3-13.3 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 3 assignments used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 HA VAL 88 - HG2 PRO 40 far 0 97 0 - 8.3-12.7 HD3 PRO 126 - HG2 PRO 58 far 0 64 0 - 8.6-19.1 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 6 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 5.0-10.1 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 7.1-11.4 HD2 PRO 126 - HG2 PRO 58 far 0 61 0 - 7.5-18.6 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 7.7-8.7 HD3 PRO 98 - HG2 PRO 58 far 0 90 0 - 9.2-12.9 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 2 assignments used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA VAL 88 - HG3 PRO 40 far 0 90 0 - 8.1-13.7 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 9 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 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 4.9-10.3 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 5.5-22.7 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 6.3-19.7 HD3 PRO 98 - HG3 PRO 398 far 0 57 0 - 7.5-13.1 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 9.0-13.3 HD2 PRO 126 - HG3 PRO 98 far 0 35 0 - 9.2-22.5 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 9.9-18.1 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-4.0 3.8=100 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 9.8-12.8 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 9.9-12.1 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 2 assignments used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HA VAL 88 - HD2 PRO 40 far 0 90 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 5.50 A increased from 4.60 A): 1 out of 3 assignments used, quality = 0.68: HB2 ASP 37 + HD3 PRO 40 OK 68 76 98 92 4.5-5.7 642/641=61, 7.8/1501=35, 7.8/1554=34, 1498/6.8=31 HD3 ARG 78 - HD3 PRO 40 far 17 100 18 - 4.7-11.2 HB3 TRP 72 - HD3 PRO 40 far 7 99 8 - 4.8-8.0 Violated in 9 structures by 0.10 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 GLU 76 - HD3 PRO 40 far 2 95 3 - 3.5-11.4 HG3 GLU 76 - HD3 PRO 340 far 0 95 0 - 6.1-12.8 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 6.9-8.5 HG3 GLU 85 - HD3 PRO 40 far 0 96 0 - 9.3-13.7 HB2 LEU 89 - HD3 PRO 40 far 0 100 0 - 9.9-16.2 HG3 GLU 67 - HD3 PRO 340 far 0 89 0 - 9.9-13.9 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 6 assignments used, quality = 0.00: HD3 ARG 78 + HD2 PRO 40 far 7 100 8 - 3.6-11.1 HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 4.7-8.1 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.8-6.4 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 6.3-9.2 QB TYR 52 + HD3 PRO 398 far 0 87 0 - 6.4-10.5 QB TYR 52 + HD2 PRO 126 far 0 64 0 - 9.0-20.2 Violated in 16 structures by 0.72 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 2 out of 21 assignments used, quality = 0.96: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 + HD2 PRO 126 OK 24 48 70 70 1.9-4.8 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 HG2 PRO 97 - HD3 PRO 398 far 15 97 15 - 2.5-6.9 QG GLU 54 - HD3 PRO 398 far 11 85 13 - 1.9-8.7 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 3.6-11.2 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 4.7-10.1 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 4.7-9.9 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 5.0-10.1 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.1-5.9 HG3 GLU 76 - HD2 PRO 340 far 0 100 0 - 7.1-14.1 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 7.4-18.6 HG2 PRO 58 - HD2 PRO 126 far 0 58 0 - 7.5-18.6 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 7.6-15.9 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 7.8-15.6 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 8.0-12.0 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.1-8.8 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.1-15.1 HG2 PRO 58 - HD3 PRO 98 far 0 80 0 - 9.2-12.9 HG3 GLU 85 - HD2 PRO 40 far 0 81 0 - 9.3-13.7 HG3 GLU 67 - HD2 PRO 340 far 0 68 0 - 9.5-13.0 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 9.8-15.2 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 5 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.3 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(13) HA GLU 76 - HD3 PRO 40 far 0 81 0 - 5.7-15.1 HA LEU 86 - HD3 PRO 40 far 0 73 0 - 6.8-13.4 HA GLU 76 - HD3 PRO 340 far 0 81 0 - 9.6-15.7 HA GLU 67 - HD3 PRO 340 far 0 100 0 - 10.0-12.3 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 6 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.1-3.5 1501=100, 1556/1.8=80, 1.8/1554=72, ~1557=48...(15) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 6.8-8.2 HA GLU 90 - HD3 PRO 40 far 0 60 0 - 8.7-13.8 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.8-9.9 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 9.9-12.8 HA LEU 68 - HD3 PRO 340 far 0 100 0 - 9.9-14.7 Violated in 1 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.4-3.1 3.7=65, 1.8/1557=63, 1501/1.8=62, ~1506=39...(15) HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 3.8-8.6 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 4.9-9.0 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.3-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.6-8.1 HD2 PRO 58 - HD2 PRO 126 far 0 46 0 - 6.7-16.6 HA GLU 90 - HD2 PRO 40 far 0 60 0 - 8.3-13.9 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.7-9.7 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 8.9-12.9 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 9.0-12.4 HA GLU 114 - HD2 PRO 126 far 0 54 0 - 9.3-22.0 HA LEU 68 - HD2 PRO 340 far 0 100 0 - 9.7-13.9 Violated in 1 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 13 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.3-2.6 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(14) HA ALA 117 - HD2 PRO 126 far 0 50 0 - 4.3-18.8 HA2 GLY 57 - HD3 PRO 398 far 0 93 0 - 4.3-9.7 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 4.4-13.9 HA2 GLY 57 - HD2 PRO 126 far 0 71 0 - 6.1-16.6 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 6.5-10.9 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 6.8-13.0 HA LEU 86 - HD2 PRO 40 far 0 63 0 - 6.9-13.8 HA GLU 60 - HD2 PRO 126 far 0 75 0 - 7.0-21.6 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.7-16.7 HA ALA 117 - HD3 PRO 398 far 0 71 0 - 7.8-13.7 HA LEU 118 - HD3 PRO 398 far 0 63 0 - 8.1-14.4 HA GLU 67 - HD2 PRO 340 far 0 99 0 - 9.8-11.9 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 3 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(12) H LEU 73 - HD3 PRO 40 far 0 93 0 - 6.0-10.2 H ARG 70 - HD3 PRO 340 far 0 90 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.8-4.5 641=98, 3.0/1501=85, 3.0/1554=84, ~1556=61...(16) Violated in 1 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 10 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.9 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H ARG 124 - HD2 PRO 126 far 4 48 8 - 3.7-7.2 H GLY 121 - HD2 PRO 126 far 0 68 0 - 5.7-14.3 H ARG 124 - HD3 PRO 398 far 0 68 0 - 5.7-12.2 H LEU 73 - HD2 PRO 40 far 0 93 0 - 5.7-9.9 H GLY 121 - HD3 PRO 398 far 0 91 0 - 6.0-11.9 H VAL 104 - HD3 PRO 398 far 0 91 0 - 7.9-12.6 H VAL 104 - HD3 PRO 98 far 0 91 0 - 8.8-10.2 H ARG 70 - HD2 PRO 340 far 0 90 0 - 9.0-12.1 H VAL 104 - HD2 PRO 426 far 0 68 0 - 9.8-21.0 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.98 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.6-4.9 4.8=100 H GLU 60 - HD2 PRO 126 far 0 72 0 - 6.1-19.8 H GLU 60 - HD3 PRO 398 far 0 95 0 - 9.0-12.5 H GLN 105 - HD2 PRO 426 far 0 72 0 - 9.1-20.4 H GLN 105 - HD3 PRO 98 far 0 94 0 - 9.9-11.2 Violated in 5 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 1.9-3.8 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H LEU 73 - HG3 PRO 40 far 2 83 3 - 4.2-8.5 H GLY 121 - HG3 PRO 398 far 0 66 0 - 6.5-12.8 H ARG 70 - HG3 PRO 340 far 0 97 0 - 6.8-11.1 H LEU 73 - HG3 PRO 340 far 0 83 0 - 7.9-11.1 H VAL 104 - HG3 PRO 398 far 0 66 0 - 9.2-13.5 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.2-11.5 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.3-10.7 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 8 assignments used, quality = 0.00: H SER 79 + HG3 PRO 40 far 0 57 0 - 5.6-10.6 H GLN 101 + HG3 PRO 98 far 0 58 0 - 6.2-6.8 H GLN 101 + HG3 PRO 398 far 0 58 0 - 6.6-9.9 H GLY 127 + HG3 PRO 98 far 0 47 0 - 8.7-23.7 H LEU 89 + HG3 PRO 40 far 0 100 0 - 9.3-14.2 H GLY 127 + HG3 PRO 398 far 0 47 0 - 9.8-20.0 H LEU 68 + HG3 PRO 340 far 0 100 0 - 9.9-14.0 H GLN 59 + HG3 PRO 398 far 0 47 0 - 9.9-14.1 Violated in 20 structures by 1.34 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HG2 PRO 58 far 0 92 0 - 9.9-12.2 Violated in 20 structures by 7.33 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 11 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 1.9-3.6 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H LEU 73 - HG2 PRO 40 far 2 68 3 - 4.0-8.8 H VAL 104 - HG2 PRO 358 far 0 99 0 - 5.5-9.0 H GLY 121 - HG2 PRO 58 far 0 99 0 - 6.1-7.1 H ALA 115 - HG2 PRO 58 far 0 83 0 - 6.7-9.3 H VAL 104 - HG2 PRO 58 far 0 99 0 - 6.9-9.4 H ARG 70 - HG2 PRO 340 far 0 100 0 - 7.2-10.2 H ALA 115 - HG2 PRO 358 far 0 83 0 - 7.2-11.4 H LEU 73 - HG2 PRO 340 far 0 68 0 - 7.9-11.2 H GLY 121 - HG2 PRO 358 far 0 99 0 - 8.3-12.0 H ARG 70 - HG2 PRO 40 far 0 100 0 - 8.8-11.9 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 4 assignments used, quality = 0.97: HD1 TRP 72 + QB PRO 40 OK 97 99 100 98 1.7-3.4 51/2.2=91, 220=50, 52/5.1=35, 2.6/251=25...(7) H LEU 86 - QB PRO 40 far 0 99 0 - 6.0-9.2 HZ PHE 47 - QB PRO 40 far 0 100 0 - 7.5-9.5 HD1 TRP 72 - QB PRO 340 far 0 99 0 - 8.4-12.8 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 3 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 2.8-3.1 3.6=100 H ARG 70 - QB PRO 340 far 2 100 3 - 5.0-8.1 H ARG 70 - QB PRO 40 far 0 100 0 - 6.9-8.7 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 6 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.8 3.0=100 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 4.5-9.9 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 6.1-10.5 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 7.3-12.2 QE MET 83 - HG3 GLU 41 far 0 78 0 - 8.8-11.5 HB3 ARG 74 - HG3 GLU 341 far 0 100 0 - 9.9-16.8 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 2 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.0-4.2 4.0=100 HA LEU 87 - HG3 GLU 41 far 2 60 3 - 4.2-9.1 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 2 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 100 100 2.1-3.8 4.0=100 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 5.0-8.6 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.28 A increased from 4.03 A): 2 out of 3 assignments used, quality = 0.96: H ARG 46 + HA ALA 43 OK 95 100 98 97 3.4-4.3 664/1584=59, 127/3.6=49, 663/5.4=33, 668/1582=32...(9) H ARG 46 + HA ALA 42 OK 20 95 23 94 3.8-5.7 665/1583=63, 669/1581=49, 126/680=35, 127/6.8=22...(7) H LEU 87 - HA ALA 42 far 0 68 0 - 9.0-12.9 Violated in 1 structures by 0.02 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 8 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.8 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 OK 38 83 48 96 3.5-3.6 3.6=73, 698/2.1=59, 1654/5.0=24, 129/5.4=15...(12) HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.0-8.6 H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.5 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 8.2-12.2 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 8.4-12.7 HE21 GLN 71 - HA ALA 343 far 0 97 0 - 9.0-12.3 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.32 A increased from 4.07 A): 2 out of 2 assignments used, quality = 0.93: H LEU 45 + HA ALA 42 OK 77 79 100 97 3.1-4.1 685/1583=60, 4.4/1581=55, 680=51, 130/5.4=31...(9) H LEU 45 + HA ALA 43 OK 68 87 83 95 3.6-4.9 124/3.6=56, 126/1576=44, 680=35, 684/1584=34...(9) 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 = 0.83: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.4-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 37 66 58 98 4.0-5.3 121/3.6=64, 579/2.9=54, 716/5.0=45, 160/5.4=37...(10) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 9 assignments used, quality = 0.87: QD ARG 46 + HA ALA 43 OK 82 84 100 97 2.1-4.2 2.2/1584=65, 2483/1582=49, 694/3.0=41, 661/1576=36...(7) QD ARG 46 + HA ALA 42 OK 31 92 43 80 3.1-5.3 694/3.6=38, 1797/2.1=31, 682/680=20, 7.7/1581=15...(7) HD2 ARG 70 - HA ALA 343 far 0 90 0 - 6.9-10.8 HD2 ARG 70 - HA ALA 342 far 0 97 0 - 7.2-11.6 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.7-11.6 QD ARG 46 - HA ALA 342 far 0 92 0 - 9.0-17.2 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.1-12.3 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.3-11.4 HA LEU 73 - HA ALA 42 far 0 100 0 - 9.8-12.4 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 5 assignments used, quality = 0.90: QD1 LEU 45 + HA ALA 42 OK 90 94 100 95 1.8-3.6 1948=83, 3.1/1583=52, 688/680=20, 1951/2.9=18...(7) QD1 LEU 45 - HA ALA 43 far 2 99 3 - 3.0-6.7 QD1 LEU 89 - HA ALA 42 far 0 91 0 - 9.6-14.2 Violated in 2 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 10 assignments used, quality = 0.49: QD2 LEU 68 + HA ALA 43 OK 49 100 50 98 2.5-5.1 2504/2.1=90, 2505/1584=43, 2483/1580=36, 668/1576=27...(7) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 5.4-8.5 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 6.9-10.7 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 7.8-11.3 QD2 LEU 68 - HA ALA 343 far 0 100 0 - 8.1-12.4 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 8.2-11.8 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.2-12.3 HG LEU 65 - HA ALA 42 far 0 94 0 - 9.8-14.4 Violated in 19 structures by 1.11 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 13 assignments used, quality = 0.70: HB2 LEU 45 + HA ALA 42 OK 70 95 100 75 2.1-3.3 3.1/1581=55, 685/680=26, ~1951=11, 1343/6.8=7 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.6-6.0 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.2-9.2 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.4-8.1 HG2 ARG 70 - HA ALA 343 far 0 90 0 - 8.1-12.4 HB2 LEU 86 - HA ALA 42 far 0 95 0 - 8.6-14.3 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.2-12.1 QB ARG 48 - HA ALA 343 far 0 78 0 - 9.3-12.0 QE MET 83 - HA ALA 43 far 0 95 0 - 9.3-11.9 QD LYS 80 - HA ALA 43 far 0 85 0 - 9.6-16.3 HG2 ARG 70 - HA ALA 342 far 0 83 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 4.24 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.90: QB ARG 46 + HA ALA 43 OK 90 99 98 93 2.5-4.3 664/1576=47, 2.2/1580=46, 2505/1582=42, ~694=29...(6) QB ARG 46 - HA ALA 42 far 5 93 5 - 4.3-6.8 QB ARG 46 - HA ALA 342 far 0 93 0 - 7.3-15.6 HB2 LEU 65 - HA ALA 42 far 0 86 0 - 9.1-13.1 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.3-13.1 QB ARG 46 - HA ALA 343 far 0 99 0 - 9.6-16.2 Violated in 3 structures by 0.08 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 9 assignments used, quality = 0.49: HG2 GLU 41 + HA ALA 42 OK 49 66 95 78 3.7-5.2 ~701=40, 7.1=32, 734/6.2=26, 26/6.4=21 HB2 PRO 38 - HA ALA 42 far 5 63 8 - 3.4-7.0 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 5.1-9.5 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.0-8.6 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.2-8.5 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 7.9-10.1 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.6-9.7 HG3 GLU 76 - HA ALA 43 far 0 99 0 - 9.3-15.3 HG2 PRO 40 - HA ALA 343 far 0 71 0 - 9.6-15.8 Violated in 4 structures by 0.05 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.95: QQG VAL 104 + HA ALA 102 OK 95 100 95 100 3.3-4.3 1219/513=60, 4.7/1587=46, 1211/2.9=41, 3583/3.6=40...(18) QG2 ILE 100 - HA ALA 402 far 0 65 0 - 4.9-8.9 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.1-6.5 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 5.4-8.3 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 5.8-10.1 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.0-9.1 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 6.2-9.4 QQG VAL 104 - HA ALA 402 far 0 100 0 - 6.9-10.5 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.0-7.8 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 7.0-10.1 Violated in 1 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.90 A increased from 3.46 A): 1 out of 7 assignments used, quality = 0.95: QB GLN 105 + HA ALA 102 OK 95 99 98 98 2.3-4.2 1216/513=55, 2.1/1588=53, 4.0/496=36, 4.7/1586=35...(9) HG3 PRO 98 - HA ALA 102 far 0 95 0 - 7.0-8.5 QG PRO 126 - HA ALA 402 far 0 81 0 - 7.2-17.4 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 8.0-10.7 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.2-10.7 QB GLU 114 - HA ALA 402 far 0 71 0 - 9.1-14.2 HG3 PRO 97 - HA ALA 402 far 0 97 0 - 9.9-14.9 Violated in 4 structures by 0.03 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.65 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.72: QG GLN 105 + HA ALA 102 OK 72 76 95 100 2.0-4.6 2.1/1587=90, 2.3/496=70, 2.3/497=63, 1215/513=56...(9) HG2 GLN 101 - HA ALA 102 poor 20 100 20 - 3.6-6.5 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 5.0-6.2 HB2 PRO 58 - HA ALA 402 far 0 90 0 - 8.7-10.9 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 7.8-9.5 Violated in 20 structures by 4.70 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.89: HE21 GLN 105 + HA ALA 102 OK 89 99 90 100 2.0-4.6 496=99, 2.3/1588=78, 1.7/497=75, 4.0/1587=69...(9) QE PHE 50 - HA ALA 102 far 0 65 0 - 9.7-16.1 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 3 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.3-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.1-6.9 H ILE 100 - HA ALA 402 far 0 98 0 - 9.4-13.7 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 2.6-2.9 2.9=100 H GLY 106 - HA ALA 102 far 2 92 3 - 4.0-5.8 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 = 0.97: H GLN 105 + HA ALA 102 OK 97 100 98 100 3.1-4.1 513=98, 1216/1587=69, 1219/1586=59, 495/3.6=51...(12) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.91: QD2 LEU 62 + QB ALA 61 OK 80 100 80 100 1.9-4.1 8215/8145=78, 8216/8146=72, 4.4/882=64, 779/4.9=54...(20) QD2 LEU 62 + QB ALA 361 OK 57 100 60 96 1.7-3.7 8209=35, 8214/6.7=29, 888/882=29, 2.1/2274=25...(22) HB3 ARG 44 - QB ALA 61 far 0 97 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.76 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + QB ALA 61 OK 78 87 90 100 2.0-4.6 4.4/882=71, 3.9/1603=59, 6.0=50, 2.1/8209=50...(16) QD1 LEU 62 + QB ALA 361 OK 44 87 55 92 1.3-5.2 2.1/1595=34, 2274=24, 889/882=24, 2269/5.9=17...(22) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 1.3-3.3 2.1/1598=91, 2.1/1599=83, 3.1/8142=71, 2403/277=63...(15) QD2 LEU 65 - QB ALA 361 poor 14 96 25 60 4.2-6.6 2374/5.9=19, 2374/1595=12, 2369/4.9=11, 272/266=10...(11) HG2 ARG 44 - QB ALA 61 far 0 87 0 - 8.1-13.2 HG2 ARG 44 - QB ALA 361 far 0 87 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 9 assignments used, quality = 0.85: QD1 LEU 65 + QB ALA 61 OK 85 100 85 100 1.2-3.6 2.1/1599=60, 3.1/8142=51, 284/277=50, 271/266=49...(15) QD1 LEU 65 - QB ALA 361 far 5 100 5 - 4.0-5.8 QD2 LEU 89 - QB ALA 61 far 0 93 0 - 4.4-8.2 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 6.0-9.5 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 7.3-8.8 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 7.7-11.4 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 8.1-10.5 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 8.9-11.2 QD2 LEU 45 - QB ALA 361 far 0 78 0 - 9.9-12.4 Violated in 8 structures by 0.15 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.68: HG LEU 65 + QB ALA 61 OK 68 83 83 99 2.1-3.8 2.1/1598=81, 3.0/8142=63, 2.1/1597=55, 270/266=44...(9) QG2 VAL 119 - QB ALA 61 far 0 93 0 - 5.1-7.0 HG LEU 65 - QB ALA 361 far 0 83 0 - 5.4-7.7 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.1-8.8 QG2 VAL 119 - QB ALA 361 far 0 93 0 - 6.5-9.0 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 7.5-10.8 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.8-9.1 QD2 LEU 68 - QB ALA 361 far 0 60 0 - 9.3-11.3 Violated in 11 structures by 0.37 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 91 + QB ALA 361 far 15 87 18 - 1.5-8.2 QG2 THR 56 + QB ALA 61 far 7 93 8 - 3.7-5.7 HB3 LEU 62 + QB ALA 361 far 7 89 8 - 1.6-6.2 HG3 GLN 91 + QB ALA 61 far 2 87 3 - 2.9-6.7 QG2 THR 56 + QB ALA 361 far 0 93 0 - 4.2-6.9 HB3 LEU 62 + QB ALA 61 far 0 89 0 - 4.4-5.2 Violated in 9 structures by 0.05 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 115 + QB ALA 61 far 0 87 0 - 4.3-7.9 QB ALA 115 + QB ALA 361 far 0 87 0 - 7.0-9.3 QB ALA 102 + QB ALA 61 far 0 76 0 - 7.3-10.4 QB ALA 55 + QB ALA 61 far 0 97 0 - 7.9-10.0 QB ALA 55 + QB ALA 361 far 0 97 0 - 8.6-10.9 Violated in 20 structures by 2.12 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.57: QB TYR 52 + QB ALA 61 OK 57 68 98 86 1.8-4.2 262/266=64, ~870=37, 7.5/277=25, 2059/3310=8...(7) QB TYR 52 - QB ALA 361 far 7 68 10 - 3.4-5.9 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 1 out of 18 assignments used, quality = 0.80: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.5-3.7 3.0/882=84, 4.9=66, ~177=37, ~173=36...(15) HA LEU 62 - QB ALA 361 far 10 81 13 - 3.6-5.8 HA3 GLY 94 - QB ALA 361 lone 3 93 35 10 2.8-7.4 4.9/3310=6, 8167/3310=2 HD2 PRO 97 - QB ALA 61 far 2 90 3 - 4.4-7.8 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 5.1-6.8 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 5.7-7.9 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.8-7.1 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 6.1-8.2 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.5-8.3 HA ARG 66 - QB ALA 61 far 0 100 0 - 6.7-8.1 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 6.7-9.4 HA GLU 113 - QB ALA 361 far 0 100 0 - 6.9-8.6 HA GLU 54 - QB ALA 61 far 0 60 0 - 7.4-10.2 HA ARG 66 - QB ALA 361 far 0 100 0 - 7.5-9.2 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 8.7-10.9 HA VAL 104 - QB ALA 61 far 0 100 0 - 8.8-12.1 HD2 PRO 126 - QB ALA 61 far 0 83 0 - 9.5-20.5 HA GLU 54 - QB ALA 361 far 0 60 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 3 out of 10 assignments used, quality = 0.96: HA GLN 59 + QB ALA 61 OK 85 96 90 99 3.8-4.5 877/882=51, 3.6/1671=40, 5.3/1605=39, 2198/5.6=37...(18) HA PHE 92 + QB ALA 61 OK 56 71 98 81 2.3-4.3 3230/1598=41, 3229/1597=19, 3.7/144=14, 3228/6.0=12...(14) HA GLN 59 + QB ALA 361 OK 43 96 50 89 1.4-3.3 84/266=53, 877/882=19, 2.9/1672=13, 2196/5.9=11...(19) HA PHE 92 - QB ALA 361 poor 9 71 35 36 3.3-6.9 3228/5.9=8, 3228/8209=7, 3232/3310=5, 3242/3.6=5...(10) HA GLN 91 - QB ALA 361 lone 5 100 30 16 3.5-7.6 1863/882=7, 3220/4.9=5, 6.7/144=2, 1874/5.8=1 HA PRO 112 - QB ALA 61 far 0 96 0 - 5.5-7.2 HA GLN 91 - QB ALA 61 far 0 100 0 - 5.6-7.6 HA PRO 112 - QB ALA 361 far 0 96 0 - 8.0-9.5 HA GLN 105 - QB ALA 61 far 0 99 0 - 8.5-12.6 HA ARG 46 - QB ALA 61 far 0 95 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 4.23 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.90: HA PRO 58 + QB ALA 61 OK 90 100 100 90 2.7-4.1 872/2.9=59, 875/882=39, 3.5/1672=28, 6.9/1671=16...(8) HA PRO 58 - QB ALA 361 far 0 100 0 - 4.9-7.0 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 9 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 61 far 11 63 18 - 3.3-6.4 HB VAL 88 + QB ALA 61 far 2 100 3 - 4.4-7.3 HG3 GLU 60 + QB ALA 361 far 0 63 0 - 4.4-6.8 HB VAL 88 + QB ALA 361 far 0 100 0 - 6.4-9.4 HB2 LEU 87 + QB ALA 61 far 0 100 0 - 7.2-8.8 QG GLU 99 + QB ALA 61 far 0 96 0 - 7.6-10.2 HB2 LEU 87 + QB ALA 361 far 0 100 0 - 8.8-11.8 QG GLU 99 + QB ALA 361 far 0 96 0 - 9.2-12.3 QB GLN 107 + QB ALA 61 far 0 65 0 - 9.2-13.1 Violated in 12 structures by 0.22 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 0 out of 16 assignments used, quality = 0.00: HB2 GLU 60 + QB ALA 361 far 16 92 18 - 3.2-5.8 HB3 GLN 64 + QB ALA 61 far 8 100 8 - 3.6-7.1 HB2 GLU 60 + QB ALA 61 far 2 92 3 - 3.8-5.2 QG GLU 90 + QB ALA 361 far 0 100 0 - 5.0-11.6 HB3 GLN 64 + QB ALA 361 far 0 100 0 - 5.4-7.7 QG GLU 53 + QB ALA 61 far 0 96 0 - 5.5-8.0 HB2 LEU 68 + QB ALA 61 far 0 78 0 - 6.0-9.7 QG GLU 90 + QB ALA 61 far 0 100 0 - 6.6-10.1 QB GLU 67 + QB ALA 361 far 0 85 0 - 7.4-8.8 QB GLU 67 + QB ALA 61 far 0 85 0 - 7.5-8.8 QG GLU 53 + QB ALA 361 far 0 96 0 - 7.8-10.3 QB GLU 114 + QB ALA 61 far 0 65 0 - 8.7-10.2 QB GLU 85 + QB ALA 61 far 0 87 0 - 9.1-11.2 HB2 LEU 68 + QB ALA 361 far 0 78 0 - 9.2-12.5 QB GLN 71 + QB ALA 61 far 0 100 0 - 9.6-11.8 HB2 LEU 118 + QB ALA 61 far 0 83 0 - 9.8-12.7 Violated in 9 structures by 0.12 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 361 far 0 65 0 - 5.0-7.0 HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.4-6.8 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 6.7-9.3 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 7.2-10.1 Violated in 20 structures by 0.87 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG2 ILE 100 far 0 100 0 - 3.4-5.2 QD1 LEU 96 + QG2 ILE 400 far 0 100 0 - 4.7-7.4 Violated in 20 structures by 1.32 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 2 63 3 - 3.0-5.4 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 7.3-9.3 Violated in 20 structures by 1.80 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 5 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.0-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 10 100 10 - 2.6-5.8 HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 3.8-6.5 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 5.1-8.6 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 6.0-8.9 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 13 assignments used, quality = 0.89: QB GLU 99 + QG2 ILE 100 OK 89 92 98 100 2.8-3.7 2.1/1613=69, 4.0/1674=47, 2.5/2034=42, ~3457=36...(17) HB2 GLN 101 - QG2 ILE 400 poor 14 68 20 - 3.3-6.0 HG3 GLN 101 - QG2 ILE 400 poor 12 78 28 54 2.4-6.7 4094/3449=13, ~3504=10, ~3512=10, 3.5/1675=9...(10) QB GLU 54 - QG2 ILE 100 far 9 95 10 - 3.8-8.2 HB3 PRO 97 - QG2 ILE 400 far 2 100 3 - 2.5-7.5 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 4.7-6.4 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 4.8-7.6 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.0-6.3 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 5.4-9.9 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 5.5-11.4 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 5.7-8.1 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 8.5-11.0 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 9.2-11.5 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 1.6-3.1 2.1/1612=65, 3457/2.1=51, 3475/3.2=49, 3477/3.2=47...(16) QG GLU 125 - QG2 ILE 100 far 0 78 0 - 4.4-9.5 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 4.8-8.2 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.5-9.2 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 8.4-12.2 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 9.0-12.7 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 9.4-13.8 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 9.5-17.0 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.90 A increased from 3.92 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.2-4.8 2728/3.0=90, 3378/2.1=73, 3478/3.2=63, 2.3/3385=50...(24) QD ARG 103 + QG2 ILE 100 OK 38 100 43 90 3.2-6.3 3461/422=46, ~3548=36, ~3455=35, ~3549=33...(7) QD ARG 124 - QG2 ILE 100 far 0 87 0 - 5.4-9.2 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 5.4-8.2 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 8.0-15.3 QD ARG 103 - QG2 ILE 400 far 0 100 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 0 out of 10 assignments used, quality = 0.00: HD3 PRO 58 + QG2 ILE 100 far 9 87 10 - 3.8-5.5 HD2 PRO 97 + QG2 ILE 100 far 4 81 5 - 4.2-5.9 HD2 PRO 97 + QG2 ILE 400 far 0 81 0 - 4.6-8.3 HD3 PRO 58 + QG2 ILE 400 far 0 87 0 - 4.7-7.0 HA VAL 104 + QG2 ILE 100 far 0 100 0 - 5.0-7.0 HA3 GLY 94 + QG2 ILE 400 far 0 98 0 - 6.8-8.8 HD2 PRO 126 + QG2 ILE 100 far 0 71 0 - 7.5-11.4 HA3 GLY 94 + QG2 ILE 100 far 0 98 0 - 8.2-10.3 HA VAL 104 + QG2 ILE 400 far 0 100 0 - 9.2-12.3 HA GLU 113 + QG2 ILE 100 far 0 100 0 - 9.9-12.5 Violated in 19 structures by 0.29 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 1.9-2.5 3.2=97, 3.0/1674=39, 3.9/1611=36, 474/4.4=23...(27) HA ILE 100 - QG2 ILE 400 far 0 97 0 - 7.6-9.8 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 17 99 18 - 2.4-4.9 QD2 LEU 62 + QB ALA 416 far 0 99 0 - 3.8-5.4 Violated in 20 structures by 0.82 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 2 assignments used, quality = 0.49: QD1 LEU 62 + QB ALA 116 OK 49 99 50 98 1.5-4.9 8301=90, 978/2.9=29, 3885/2.1=28, 1299/1294=21...(17) QD1 LEU 62 - QB ALA 416 far 12 99 13 - 2.4-5.3 Violated in 18 structures by 1.25 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 2 out of 19 assignments used, quality = 0.67: HB3 PRO 58 + QB ALA 116 OK 56 100 58 98 1.4-3.9 2138=67, 2.3/1621=50, 1.8/2132=34, ~2136=28...(17) QB GLN 59 + QB ALA 116 OK 25 57 48 92 1.2-4.6 2.5/1622=31, 2.5/2197=26, 3.2/840=22, 3.9/850=19...(17) QB GLN 59 - QB ALA 416 poor 15 57 38 70 2.4-3.8 2.5/1622=19, 5.4/8257=19, 5.4/8262=17, 2.5/2206=16...(11) HB3 PRO 58 - QB ALA 416 far 5 100 5 - 2.1-5.5 HG3 GLN 101 - QB ALA 416 far 0 65 0 - 3.9-8.0 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 3.9-5.7 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 4.1-8.6 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 4.6-7.8 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 4.9-8.6 QB GLN 105 - QB ALA 416 far 0 92 0 - 5.0-8.0 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 5.2-9.8 QG PRO 126 - QB ALA 116 far 0 96 0 - 5.8-16.7 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 5.9-10.2 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 5.9-8.4 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 5.9-9.6 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 6.1-15.1 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 6.8-10.7 QB GLN 105 - QB ALA 116 far 0 92 0 - 7.1-10.2 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 9.0-13.5 Violated in 4 structures by 0.04 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.72 A increased from 3.50 A): 1 out of 12 assignments used, quality = 0.76: HG2 PRO 58 + QB ALA 116 OK 76 89 88 97 1.3-3.7 2.3/2138=66, 2.3/2132=42, ~2136=33, 836/840=28...(15) HB VAL 119 - QB ALA 116 far 10 68 15 - 2.9-5.8 HG2 PRO 58 - QB ALA 416 far 2 89 3 - 3.4-6.2 HG3 GLU 113 - QB ALA 116 far 0 83 0 - 4.1-7.2 HB VAL 119 - QB ALA 416 far 0 68 0 - 4.3-6.6 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 4.4-9.1 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 4.5-10.3 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.7-7.1 HG3 GLU 114 - QB ALA 416 far 0 68 0 - 5.8-10.5 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 7.0-9.9 QG GLU 54 - QB ALA 116 far 0 83 0 - 7.7-11.8 QG GLU 54 - QB ALA 416 far 0 83 0 - 9.0-11.8 Violated in 6 structures by 0.15 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 1 out of 9 assignments used, quality = 0.32: HG3 GLN 59 + QB ALA 116 OK 32 71 48 94 1.5-4.1 2.5/8137=46, 3.5/850=27, 1.8/2206=27, 3.5/856=26...(12) HG3 GLN 59 - QB ALA 416 poor 20 71 38 75 1.9-5.9 2.5/8137=25, 1.8/2206=24, 2205=19, 3.5/856=12...(8) QG GLN 105 - QB ALA 416 far 0 73 0 - 4.8-7.0 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 5.6-9.1 HG2 GLU 60 - QB ALA 416 far 0 87 0 - 7.1-10.1 QG GLN 105 - QB ALA 116 far 0 73 0 - 7.2-9.9 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.8-9.7 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 8.6-13.2 QG GLN 107 - QB ALA 416 far 0 93 0 - 9.1-10.5 Violated in 20 structures by 1.91 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 21 assignments used, quality = 0.42: HA GLU 113 + QB ALA 116 OK 42 92 50 91 2.1-4.3 3842=42, 975/2.9=39, 575/1294=20, 2.9/1663=19...(10) HA3 GLY 94 - QB ALA 416 far 5 71 8 - 1.2-5.7 HD3 PRO 58 - QB ALA 116 far 2 100 3 - 3.3-6.1 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 4.0-9.4 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 4.0-9.0 HD3 PRO 58 - QB ALA 416 far 0 100 0 - 4.2-7.5 HA GLU 113 - QB ALA 416 far 0 92 0 - 4.5-6.8 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 4.7-9.7 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 5.1-9.1 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 5.5-10.6 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 5.6-8.1 HA VAL 104 - QB ALA 416 far 0 90 0 - 5.9-8.3 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 6.1-17.0 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.2-8.3 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 7.6-11.8 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.6-10.6 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 8.4-10.6 QA GLY 128 - QB ALA 116 far 0 71 0 - 8.8-18.6 HA GLU 54 - QB ALA 416 far 0 87 0 - 8.9-11.8 HD3 PRO 98 - QB ALA 116 far 0 78 0 - 9.0-12.9 HA ARG 66 - QB ALA 116 far 0 95 0 - 9.5-11.2 Violated in 15 structures by 0.39 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 9 assignments used, quality = 0.94: HA ALA 117 + QB ALA 116 OK 94 96 100 98 3.6-4.0 3.0/1294=75, 2075=68, ~1693=36, ~533=29...(8) HA2 GLY 57 - QB ALA 116 far 0 81 0 - 4.9-7.3 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.5-7.5 HA2 GLY 57 - QB ALA 416 far 0 81 0 - 5.6-8.7 HA ALA 117 - QB ALA 416 far 0 96 0 - 6.0-8.1 HA GLU 60 - QB ALA 416 far 0 99 0 - 6.6-8.6 HA THR 56 - QB ALA 116 far 0 73 0 - 6.9-10.5 HA THR 56 - QB ALA 416 far 0 73 0 - 8.5-11.4 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.0-11.6 Violated in 6 structures by 0.03 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 5.49 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.97: HA PRO 58 + QB ALA 116 OK 97 100 98 100 2.7-5.4 2.3/2138=98, 3.8/1621=85, 2.3/2132=73, ~2136=70...(19) HA PRO 58 - QB ALA 416 far 5 100 5 - 3.9-7.2 HA GLU 125 - QB ALA 116 far 0 87 0 - 7.5-15.7 Violated in 3 structures by 0.04 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 66 + QB ALA 343 far 0 100 0 - 5.9-8.1 QB ARG 66 + QB ALA 43 far 0 100 0 - 7.2-9.1 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 8.0-11.7 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.3-11.9 QB ALA 61 + QB ALA 43 far 0 65 0 - 9.3-10.6 HB2 LYS 80 + QB ALA 343 far 0 99 0 - 9.9-15.5 Violated in 20 structures by 2.69 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 46 + QB ALA 43 far 4 73 5 - 3.8-5.2 HB2 ARG 74 + QB ALA 43 far 0 65 0 - 6.5-8.9 HB2 LEU 65 + QB ALA 43 far 0 100 0 - 7.7-10.5 QB ARG 46 + QB ALA 343 far 0 73 0 - 8.1-13.2 HB2 ARG 74 + QB ALA 343 far 0 65 0 - 8.7-13.2 HB3 GLU 81 + QB ALA 43 far 0 98 0 - 9.3-16.3 Violated in 20 structures by 0.74 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.68 A increased from 3.46 A): 1 out of 11 assignments used, quality = 0.66: QB GLN 71 + QB ALA 43 OK 66 97 90 76 1.5-3.6 3.9/1652=43, 5.2/1632=31, 6.4/1630=18, 6.4/2633=18 QB GLU 67 - QB ALA 343 far 2 99 3 - 3.5-6.7 QB GLU 67 - QB ALA 43 far 0 99 0 - 4.7-6.2 QG GLU 90 - QB ALA 43 far 0 97 0 - 5.6-10.1 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.1-7.2 HG3 MET 83 - QB ALA 43 far 0 83 0 - 6.2-9.6 QB GLN 71 - QB ALA 343 far 0 97 0 - 7.2-9.8 HG3 PRO 40 - QB ALA 343 far 0 85 0 - 7.6-12.2 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.7-9.6 QG GLU 90 - QB ALA 343 far 0 97 0 - 8.3-14.7 HB3 GLN 64 - QB ALA 343 far 0 97 0 - 9.1-12.2 Violated in 6 structures by 0.11 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 2 out of 9 assignments used, quality = 0.96: HB3 TRP 72 + QB ALA 43 OK 87 90 98 99 1.6-3.6 3.0/1632=59, 1.8/1630=56, 2633=56, 3.9/223=44...(11) HA ARG 44 + QB ALA 43 OK 66 93 75 94 3.6-3.8 3.0/716=58, 4.8=39, 3.0/1825=31, ~121=21...(9) QB PRO 40 - QB ALA 43 far 0 97 0 - 4.0-5.0 QB PRO 40 - QB ALA 343 far 0 97 0 - 6.7-10.2 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 7.3-12.5 HA ARG 44 - QB ALA 343 far 0 93 0 - 7.7-11.9 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.1-11.2 HB3 TRP 72 - QB ALA 343 far 0 90 0 - 9.1-12.0 HG2 GLN 64 - QB ALA 343 far 0 81 0 - 9.9-13.2 Violated in 1 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.57: HB2 TRP 72 + QB ALA 43 OK 57 65 88 100 1.7-3.4 3.0/1632=76, 1.8/2633=75, 3.9/223=59, 3.9/1652=53...(9) HB2 PHE 47 - QB ALA 43 far 2 81 3 - 4.1-6.6 HB2 TRP 72 - QB ALA 343 far 0 65 0 - 8.0-11.9 HB2 PHE 47 - QB ALA 343 far 0 81 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 4.06 A increased from 3.42 A): 1 out of 2 assignments used, quality = 0.78: HA PRO 40 + QB ALA 43 OK 78 96 95 86 2.8-4.0 51/223=61, 740/2.9=56, ~695=11, 10/2633=8 HA PRO 40 - QB ALA 343 far 0 96 0 - 9.2-12.8 Violated in 5 structures by 0.06 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA TRP 72 - QB ALA 43 poor 19 93 23 90 2.2-4.6 3.0/1652=42, 3.0/1630=37, 3.0/2633=36, 4.6/223=28...(7) HA TRP 72 - QB ALA 343 far 0 93 0 - 9.7-13.1 Violated in 17 structures by 0.44 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.89 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 68 + QB ALA 43 OK 97 100 98 99 2.3-4.8 1582/2.1=87, 2504=87, 2532/1653=37, 2505/9.0=16...(9) QD2 LEU 68 - QB ALA 343 far 0 100 0 - 6.8-9.9 HG LEU 65 - QB ALA 43 far 0 99 0 - 8.3-10.3 HG LEU 65 - QB ALA 343 far 0 99 0 - 9.6-14.0 Violated in 3 structures by 0.02 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 1 out of 5 assignments used, quality = 0.47: QD1 LEU 73 + QE MET 83 OK 47 100 48 99 1.7-4.5 2.1/8122=73, 2997/1636=39, 1921=38, 2.1/2937=29...(20) ?HB3 LEU 73 - QE MET 83 far 4 39 10 - 2.7-5.0 QD1 LEU 73 - QE MET 383 far 2 100 3 - 2.8-5.0 HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.0-10.5 Violated in 15 structures by 0.38 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 1 out of 8 assignments used, quality = 0.26: QD1 LEU 84 + QE MET 83 OK 26 100 33 80 2.2-4.1 2997/1635=22, 2994=19, 2861/8127=18, 3004/2977=17...(14) ?HB3 LEU 73 - QE MET 83 far 2 95 3 - 2.7-5.0 QD1 LEU 84 - QE MET 383 far 0 100 0 - 3.1-6.1 QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.5-7.4 QD1 LEU 87 - QE MET 383 far 0 100 0 - 6.4-8.4 QD1 LEU 65 - QE MET 83 far 0 95 0 - 9.9-12.6 QD2 LEU 89 - QE MET 83 far 0 100 0 - 9.9-12.5 Violated in 14 structures by 0.46 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 6 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.3-3.3 3.3=100 HG2 MET 83 - QE MET 383 far 0 100 0 - 5.0-8.5 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.8-8.7 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.5-10.2 HB2 CYS 69 - QE MET 383 far 0 100 0 - 7.7-10.8 HD3 ARG 44 - QE MET 383 far 0 98 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.28: HB VAL 77 + QE MET 83 OK 28 99 35 81 1.7-5.2 2.1/1730=44, 1024/1025=20, 2776/1645=19, 4.0/1018=18...(11) HB VAL 77 - QE MET 383 far 0 99 0 - 4.9-8.5 HG3 GLU 41 - QE MET 83 far 0 97 0 - 8.8-11.5 Violated in 12 structures by 0.88 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 1 out of 6 assignments used, quality = 0.33: HA LYS 80 + QE MET 83 OK 33 98 38 90 2.3-3.6 3.7/8123=31, 2861/1636=29, 3.6/1649=22, 2.9/1650=20...(15) HA LEU 84 - QE MET 83 far 0 87 0 - 4.3-5.6 HA LYS 80 - QE MET 383 far 0 98 0 - 4.5-6.5 HA LEU 84 - QE MET 383 far 0 87 0 - 6.2-9.3 HA ARG 66 - QE MET 83 far 0 85 0 - 7.3-10.3 HA ARG 66 - QE MET 383 far 0 85 0 - 9.6-12.0 Violated in 16 structures by 0.31 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.45 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.9-4.4 3.0/2977=77, 2971/3.3=73, 2976=71, 3.0/1648=67...(13) HA MET 83 - QE MET 383 far 0 100 0 - 6.2-9.8 Violated in 0 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 10 assignments used, quality = 0.56: HA LEU 73 + QE MET 83 OK 40 60 68 99 1.7-4.0 4.3/8122=57, 3.0/8128=57, 4.1/1635=56, 4.1/2937=38...(12) QD ARG 74 + QE MET 83 OK 27 97 35 81 1.4-4.9 1066/1648=29, 6.6/2648=19, 8315/1636=19, 7.0/1643=18...(11) HD3 PRO 75 - QE MET 83 poor 16 63 25 - 3.1-4.6 HD3 PRO 75 - QE MET 383 far 9 63 15 - 2.6-7.0 QD ARG 74 - QE MET 383 far 0 97 0 - 5.5-11.0 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.7-8.1 HA LEU 73 - QE MET 383 far 0 60 0 - 5.8-7.8 HD2 ARG 44 - QE MET 83 far 0 76 0 - 7.3-9.7 HD2 ARG 70 - QE MET 383 far 0 78 0 - 7.8-11.8 HD2 ARG 44 - QE MET 383 far 0 76 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.65 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.89: HD2 ARG 78 + QE MET 83 OK 89 92 98 100 2.3-4.5 3.5/1645=85, 1.8/2797=43, 3.5/277=34, 2803/3.3=31...(16) HD2 ARG 78 - QE MET 383 far 0 92 0 - 5.3-10.9 HD3 ARG 66 - QE MET 383 far 0 97 0 - 8.7-13.1 HD3 ARG 66 - QE MET 83 far 0 97 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 4.31 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.86: HA PRO 75 + QE MET 83 OK 86 99 93 94 1.7-4.7 3007/1636=63, 2714/1647=38, 6.4/1018=20, 5.9/996=16...(13) HA PRO 75 - QE MET 383 far 5 99 5 - 3.7-7.5 Violated in 1 structures by 0.02 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 3 out of 7 assignments used, quality = 0.99: HA SER 79 + QE MET 83 OK 92 100 93 99 3.0-4.3 4.8/1639=55, 3.0/1034=48, 3.6/1650=46, 5.8/1645=40...(15) HB2 SER 79 + QE MET 83 OK 84 100 88 96 2.5-4.9 3.7/1034=41, 4.5/1650=39, 6.2/1639=34, 344/1649=33...(13) HA VAL 77 + QE MET 83 OK 38 76 50 100 3.4-5.8 3.0/1638=87, 3.2/1730=61, 3.6/1025=52, 2.9/1018=51...(12) HA VAL 77 - QE MET 383 far 0 76 0 - 6.5-10.0 HA SER 79 - QE MET 383 far 0 100 0 - 6.7-9.9 HA GLU 41 - QE MET 83 far 0 87 0 - 7.1-9.4 HB2 SER 79 - QE MET 383 far 0 100 0 - 7.1-10.7 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 7 assignments used, quality = 0.85: HB3 ARG 78 + QE MET 83 OK 85 100 93 92 1.5-3.4 1729/1730=24, 1026/1025=23, 3.5/1642=20, 1.8/277=18...(16) ?HB3 LEU 73 - QE MET 83 far 1 58 3 - 2.7-5.0 HG3 ARG 70 - QE MET 83 far 0 100 0 - 4.6-8.5 HG3 ARG 70 - QE MET 383 far 0 100 0 - 5.3-10.8 HB3 ARG 78 - QE MET 383 far 0 100 0 - 6.5-10.0 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.6-11.9 Violated in 2 structures by 0.04 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.50 A increased from 4.61 A): 1 out of 7 assignments used, quality = 0.85: H GLN 82 + QE MET 83 OK 85 92 93 100 3.2-5.9 347/1648=80, 335/1649=77, 2905/8127=75, 2982/3.3=67...(14) H GLU 85 - QE MET 83 far 17 99 18 - 5.3-7.2 H GLN 82 - QE MET 383 far 0 92 0 - 6.4-9.0 H GLU 85 - QE MET 383 far 0 99 0 - 6.8-9.4 H ALA 43 - QE MET 83 far 0 99 0 - 7.9-10.3 H ALA 42 - QE MET 83 far 0 97 0 - 8.3-10.5 HE21 GLN 71 - QE MET 83 far 0 100 0 - 8.9-11.1 Violated in 7 structures by 0.06 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 4 assignments used, quality = 0.91: H ARG 78 + QE MET 83 OK 86 87 100 99 1.6-3.1 1025=62, 1026/1645=51, 4.4/1638=42, 1738/1730=37...(18) H LEU 84 + QE MET 83 OK 35 100 35 99 3.1-5.0 1080/1636=66, 1078/2977=41, 353/1648=40, 3.6/1640=36...(13) H LEU 84 - QE MET 383 far 0 100 0 - 5.5-8.1 H ARG 78 - QE MET 383 far 0 87 0 - 6.6-10.0 Violated in 0 structures by 0.00 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 4.27 A increased from 3.79 A): 1 out of 2 assignments used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 2.4-4.5 3.8/2977=60, 3.0/1640=59, 1068/3.3=54, 1074/1636=53...(16) H MET 83 - QE MET 383 far 0 93 0 - 6.5-9.2 Violated in 5 structures by 0.03 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.32: H GLU 81 + QE MET 83 OK 32 100 33 100 4.0-6.1 3.6/1639=84, 1046/1636=56, 1047/8123=54, 336/1648=51...(12) H GLU 81 - QE MET 383 far 5 100 5 - 4.6-7.6 Violated in 17 structures by 0.73 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.79: H LYS 80 + QE MET 83 OK 79 81 98 100 2.9-4.4 2.9/1639=97, 5.1/8123=62, 4.6/1649=55, 4.6/1034=43...(15) H LYS 80 - QE MET 383 far 0 81 0 - 5.6-8.3 Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.37: HD1 TRP 72 + QB ALA 43 OK 37 98 38 100 1.4-4.8 223=93, 54/716=46, 51/1631=44, 3.9/1630=42...(14) HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.4-8.9 HD1 TRP 72 - QB ALA 343 far 0 98 0 - 6.6-10.0 H LEU 86 - QB ALA 43 far 0 100 0 - 8.4-11.4 Violated in 7 structures by 0.21 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.26: H TRP 72 + QB ALA 43 OK 26 98 28 97 3.6-4.7 3.0/1632=68, 3.9/1628=47, 228/2633=45, 3.9/1630=41...(7) HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 4.9-7.2 QE PHE 47 - QB ALA 43 far 0 93 0 - 5.7-7.8 HZ2 TRP 72 - QB ALA 343 far 0 97 0 - 6.6-9.1 QE PHE 47 - QB ALA 343 far 0 93 0 - 8.5-11.5 H TRP 72 - QB ALA 343 far 0 98 0 - 8.8-11.0 Violated in 17 structures by 0.39 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 5.33 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 4.6-5.1 ~1584=54, 2532/2504=54, 127/3.6=48, 125/6.2=43...(18) H LEU 87 - QB ALA 43 far 0 100 0 - 7.5-9.8 Violated in 0 structures by 0.00 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.0-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 3.2-6.4 H ALA 42 - QB ALA 43 far 0 97 0 - 4.1-4.5 HE21 GLN 71 - QB ALA 343 far 0 100 0 - 6.8-9.8 H GLU 85 - QB ALA 43 far 0 99 0 - 9.4-12.2 H ALA 42 - QB ALA 343 far 0 97 0 - 9.6-13.6 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 2 assignments used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.0-2.8 716=100, 121/2.9=54, 647/1651=29, 3.8/1825=27...(18) H ARG 44 - QB ALA 343 far 0 97 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 5 out of 10 assignments used, quality = 0.98: HZ PHE 92 + QB ALA 116 OK 73 76 100 96 1.0-2.6 117/2.1=53, 176=46, 2.2/162=41, 178/4.6=23...(13) HE22 GLN 59 + QB ALA 116 OK 65 100 68 97 1.2-2.7 856=39, 1.7/850=39, 3.9/8137=31, 3.5/1622=29...(19) QD PHE 92 + QB ALA 116 OK 48 100 53 92 2.2-3.9 2.2/162=41, 1687/4.6=33, 3.8/176=30, ~964=22...(15) HE22 GLN 59 + QB ALA 416 OK 39 100 48 82 1.2-4.5 856=19, 3.5/1622=18, 1.7/850=18, 3.5/2206=16...(18) QD PHE 92 + QB ALA 416 OK 31 100 43 73 2.0-5.0 148/8140=46, 2.2/1657=14, 4.6/1661=8, 152/2138=7...(13) HZ PHE 92 - QB ALA 416 poor 16 76 30 71 2.1-5.8 170/8257=31, 182/8140=28, 168/8262=22, 2.2/1657=14...(6) H LEU 96 - QB ALA 416 poor 9 83 25 42 2.0-6.4 4.9/8140=35, 8254/2138=4, 1183/2132=2, 452/1658=2...(6) H LEU 96 - QB ALA 116 far 0 83 0 - 4.3-7.9 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 7.9-10.7 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 2 out of 5 assignments used, quality = 0.85: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.7-2.8 2.2/176=59, ~117=54, 162=53, 3893/2.1=42...(26) QE PHE 92 + QB ALA 416 OK 30 78 43 89 2.0-5.1 3354/8140=51, 156/8262=21, 2302/8301=21, 162=18...(15) QD PHE 50 - QB ALA 116 far 0 100 0 - 7.1-8.3 QD PHE 50 - QB ALA 416 far 0 100 0 - 8.1-9.3 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 3 out of 12 assignments used, quality = 0.98: HE21 GLN 59 + QB ALA 116 OK 96 99 98 99 1.4-3.8 850=67, 1.7/856=50, 3.9/8137=41, 3.5/1622=39...(20) HE21 GLN 59 + QB ALA 416 OK 43 99 48 93 1.4-5.2 850=30, 3.5/1622=24, 1.7/856=24, 3.5/2206=22...(18) HE21 GLN 101 + QB ALA 416 OK 35 100 43 83 2.3-6.5 3.5/8138=68, 1201/8140=33, ~482=8, 481/2.9=7...(7) H ALA 95 - QB ALA 416 poor 10 96 35 31 2.1-5.7 7.0/8140=21, 439/1661=5, 431/1659=3, 163/840=2...(6) H ALA 95 - QB ALA 116 far 2 96 3 - 3.4-7.7 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 5.1-7.1 H GLY 57 - QB ALA 116 far 0 97 0 - 6.5-9.2 H LEU 122 - QB ALA 116 far 0 85 0 - 7.5-8.8 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.5-9.4 H GLY 57 - QB ALA 416 far 0 97 0 - 7.7-10.3 H LEU 122 - QB ALA 416 far 0 85 0 - 9.1-11.0 HE21 GLN 64 - QB ALA 416 far 0 68 0 - 9.4-11.6 Violated in 1 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 1.5-3.2 1294=94, 533/2.9=48, 3.0/1624=37, 1695/4.5=31...(12) H GLY 94 - QB ALA 416 lone 4 100 35 11 1.6-4.4 438/1661=6, 431/1658=2, 432/1656=2, 130/162=2 H GLY 94 - QB ALA 116 far 2 100 3 - 2.8-7.9 H ALA 61 - QB ALA 116 far 0 90 0 - 4.3-5.4 H ALA 117 - QB ALA 416 far 0 95 0 - 5.0-7.8 H ALA 61 - QB ALA 416 far 0 90 0 - 6.3-8.3 H GLU 90 - QB ALA 416 far 0 68 0 - 6.3-9.2 H GLU 90 - QB ALA 116 far 0 68 0 - 7.8-9.0 Violated in 2 structures by 0.01 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 + QB ALA 116 far 2 100 3 - 4.1-5.0 H VAL 119 + QB ALA 416 far 0 100 0 - 5.5-7.4 H GLN 91 + QB ALA 416 far 0 96 0 - 5.9-8.2 H GLN 91 + QB ALA 116 far 0 96 0 - 7.2-9.1 Violated in 20 structures by 0.87 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 2 out of 6 assignments used, quality = 0.67: H LEU 62 + QB ALA 116 OK 53 100 55 96 3.8-4.9 4.4/1619=73, 875/1625=32, 187/162=32, 877/2197=28...(10) H LEU 93 + QB ALA 416 OK 30 85 50 70 1.6-4.5 3357/8140=49, 6.4/1657=10, 2304/8301=8, 4.6/1656=7...(12) H LEU 93 - QB ALA 116 poor 16 85 35 55 2.3-5.5 6.4/1657=26, 8.1/176=15, 4.6/1656=11, 2304/1619=9...(7) H LEU 62 - QB ALA 416 far 0 100 0 - 6.0-7.6 H GLN 64 - QB ALA 116 far 0 93 0 - 6.5-8.3 H GLN 64 - QB ALA 416 far 0 93 0 - 8.6-10.7 Violated in 18 structures by 1.21 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 9 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.3 2.9=92, 533/1294=39, 982/4.6=21, 1693/4.5=20...(13) H GLN 59 + QB ALA 116 OK 41 92 50 89 1.4-3.7 836/1621=25, 3.9/2138=25, 3.2/8137=24, 840=19...(17) H GLN 59 - QB ALA 416 far 0 92 0 - 3.3-5.2 H ALA 116 - QB ALA 416 far 0 100 0 - 3.7-6.2 H GLN 101 - QB ALA 416 far 0 99 0 - 5.7-9.5 H LEU 89 - QB ALA 416 far 0 100 0 - 6.2-10.0 H GLN 101 - QB ALA 116 far 0 99 0 - 6.6-9.7 H LEU 89 - QB ALA 116 far 0 100 0 - 7.7-9.2 H GLY 127 - QB ALA 116 far 0 92 0 - 9.3-18.1 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.50 A increased from 4.73 A): 1 out of 6 assignments used, quality = 0.92: H GLU 113 + QB ALA 116 OK 92 100 93 100 4.0-6.0 2.9/1623=99, 1271=97, 544/2.9=70, ~975=57...(15) H GLY 110 - QB ALA 416 far 7 96 8 - 4.3-8.3 H GLU 113 - QB ALA 416 far 0 100 0 - 6.0-8.8 H GLY 110 - QB ALA 116 far 0 96 0 - 6.4-9.0 H VAL 88 - QB ALA 416 far 0 60 0 - 9.0-11.6 H VAL 88 - QB ALA 116 far 0 60 0 - 9.1-10.6 Violated in 4 structures by 0.04 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 2 76 3 - 3.6-6.1 QE TYR 52 + QB ALA 361 far 0 76 0 - 4.9-7.7 Violated in 20 structures by 1.75 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 + QB ALA 61 poor 18 81 23 - 2.4-4.3 QD TYR 52 + QB ALA 361 far 2 81 3 - 3.3-6.2 Violated in 14 structures by 0.40 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.78 A increased from 3.55 A): 2 out of 6 assignments used, quality = 0.84: QD PHE 50 + QB ALA 61 OK 78 78 100 100 1.8-3.2 2.2/266=76, 277=75, ~71=42, 284/1598=38...(13) QE PHE 92 + QB ALA 61 OK 27 100 38 73 2.5-4.7 187/882=29, 110/1605=18, 166/6.0=15, 2.2/144=14...(13) QE PHE 92 - QB ALA 361 far 2 100 3 - 3.8-6.5 QD PHE 50 - QB ALA 361 far 0 78 0 - 4.5-5.9 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 4.8-8.7 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 7.6-10.6 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 98 1.3-2.2 266=65, 2.2/277=58, 2258/2.1=45, 271/1598=25...(11) QE PHE 50 - QB ALA 361 far 2 68 3 - 3.5-5.9 Violated in 7 structures by 0.05 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 7 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 4.1-5.1 QE PHE 47 + QB ALA 361 far 0 100 0 - 5.3-7.4 H GLU 67 + QB ALA 61 far 0 93 0 - 6.8-7.6 H ILE 100 + QB ALA 61 far 0 96 0 - 7.3-10.3 H GLU 67 + QB ALA 361 far 0 93 0 - 7.5-8.9 H ARG 103 + QB ALA 61 far 0 89 0 - 8.1-12.0 HH2 TRP 72 + QB ALA 61 far 0 73 0 - 9.4-11.2 Violated in 20 structures by 2.55 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 poor 20 89 23 - 2.7-4.8 H GLU 114 - QB ALA 61 far 0 76 0 - 7.7-9.6 H LEU 118 - QB ALA 61 far 0 65 0 - 8.4-10.5 H GLU 114 - QB ALA 361 far 0 76 0 - 9.0-10.8 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 7 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 1.8-2.4 882=99, 177/2.9=55, 3.0/1603=33, 883/5.6=20...(23) H LEU 62 - QB ALA 361 poor 14 100 30 47 2.6-4.5 881/6.4=13, 4.4/8209=10, 4.4/2274=8, 888/8209=7...(11) H GLN 64 - QB ALA 361 far 0 100 0 - 3.8-5.1 H GLN 64 - QB ALA 61 far 0 100 0 - 4.0-4.9 H LEU 93 - QB ALA 361 far 0 98 0 - 4.6-9.2 H LEU 93 - QB ALA 61 far 0 98 0 - 4.7-6.8 H LEU 45 - QB ALA 61 far 0 93 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.80 A increased from 4.04 A): 2 out of 5 assignments used, quality = 0.96: H GLU 60 + QB ALA 61 OK 94 95 100 100 4.3-4.6 172/2.9=88, 5.8=58, 2256/2.1=52, 2250/5.6=50...(13) H GLU 60 + QB ALA 361 OK 26 95 50 55 2.1-4.4 3.6/1604=14, 4.7/1672=12, 171/882=12, 172/8148=11...(9) H CYS 69 - QB ALA 61 far 0 100 0 - 7.1-8.5 H GLN 105 - QB ALA 61 far 0 93 0 - 8.0-11.7 H CYS 69 - QB ALA 361 far 0 100 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.40 A increased from 4.32 A): 2 out of 6 assignments used, quality = 0.88: H GLN 59 + QB ALA 61 OK 83 83 100 100 3.2-5.3 3.5/1605=81, 162/2.9=67, 8308/6.0=52, 4.7/1671=47...(16) H GLN 59 + QB ALA 361 OK 33 83 50 79 3.6-5.2 8308/2274=23, 2.9/1604=18, 842/5.9=13, 4.7/1671=13...(14) H GLU 53 - QB ALA 61 far 4 78 5 - 5.1-7.6 H GLN 101 - QB ALA 61 far 0 65 0 - 6.1-9.3 H GLU 53 - QB ALA 361 far 0 78 0 - 7.2-10.0 H GLN 101 - QB ALA 361 far 0 65 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 7 assignments used, quality = 0.00: HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 5.1-8.2 H LEU 96 + QG2 ILE 400 far 0 98 0 - 5.4-7.2 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 6.6-9.4 H LEU 96 + QG2 ILE 100 far 0 98 0 - 6.7-8.1 HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 6.8-10.5 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 7.9-9.6 QD PHE 92 + QG2 ILE 400 far 0 99 0 - 8.9-11.2 Violated in 20 structures by 1.44 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.9-3.3 4.0=88, 3.0/422=72, 3495/2.1=66, 233/3.2=58...(20) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.5-5.6 H ILE 100 - QG2 ILE 400 far 0 96 0 - 5.8-7.7 H ARG 103 - QG2 ILE 400 far 0 89 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 5.50 A increased from 4.99 A): 2 out of 9 assignments used, quality = 0.65: H LEU 122 + QG2 ILE 100 OK 55 99 93 60 3.1-5.8 5.5/4039=34, 593/1302=13, 7.4/3554=13, 6.4/4021=11 HE21 GLN 101 + QG2 ILE 400 OK 22 89 45 54 3.9-6.4 3.5/4093=12, 1200/3.2=10, 1.7/1208=9, ~1206=9...(9) HE21 GLN 59 - QG2 ILE 100 poor 17 83 20 - 4.4-7.6 H GLY 57 - QG2 ILE 100 far 14 78 18 - 5.1-8.0 H GLY 57 - QG2 ILE 400 far 6 78 8 - 5.3-10.3 HE21 GLN 101 - QG2 ILE 100 far 2 89 3 - 5.5-7.7 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 6.8-10.0 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.7-9.2 H ALA 95 - QG2 ILE 100 far 0 73 0 - 9.0-10.6 Violated in 8 structures by 0.06 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 0 out of 6 assignments used, quality = 0.00: H ARG 124 + QG2 ILE 100 far 8 63 13 - 4.1-7.2 H GLY 121 + QG2 ILE 100 far 7 99 8 - 4.6-6.1 H VAL 104 + QG2 ILE 100 far 2 99 3 - 4.7-5.8 H VAL 104 + QG2 ILE 400 far 0 99 0 - 7.0-10.1 H GLY 121 + QG2 ILE 400 far 0 99 0 - 8.6-10.6 H ALA 115 + QG2 ILE 100 far 0 65 0 - 9.2-10.8 Violated in 18 structures by 0.27 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.40 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.4-4.2 4.4=100 H GLN 101 - QG2 ILE 400 far 0 95 0 - 5.1-7.0 H GLN 59 - QG2 ILE 100 far 0 83 0 - 6.4-8.5 H GLN 59 - QG2 ILE 400 far 0 83 0 - 6.8-10.1 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.2-9.7 H GLY 127 - QG2 ILE 100 far 0 83 0 - 8.1-14.1 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 115 far 15 100 15 - 4.2-6.1 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 5.4-6.7 Violated in 20 structures by 0.91 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 4.70 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.77: QD1 LEU 96 + QB ALA 115 OK 77 81 98 98 2.4-4.4 3320=61, 165/1688=59, 148/1687=55, 182/178=46...(12) QD1 LEU 96 - QB ALA 415 far 2 81 3 - 5.0-6.7 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 5 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 115 far 0 65 0 - 3.2-5.2 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 5.4-8.5 QD2 LEU 89 + QB ALA 415 far 0 65 0 - 5.5-8.8 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 7.2-8.9 QD1 LEU 87 + QB ALA 115 far 0 71 0 - 8.2-11.9 Violated in 20 structures by 1.17 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.36 A increased from 3.16 A): 2 out of 18 assignments used, quality = 0.53: QQG VAL 104 + QB ALA 115 OK 35 78 93 48 1.6-2.4 3591/1679=21, 3580/1688=20, 3579/1687=9, 1.9/1684=7...(6) QD2 LEU 118 + QB ALA 115 OK 28 81 35 99 1.9-4.5 3937/2.1=44, ~3942=36, ~3888=31, 3917/2.9=30...(26) QD1 ILE 100 - QB ALA 115 far 0 93 0 - 4.3-6.6 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 4.3-6.8 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 4.4-7.5 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.0-7.5 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.0-7.4 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 5.2-8.6 QQG VAL 104 - QB ALA 415 far 0 78 0 - 5.4-7.0 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.1-8.4 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.2-7.6 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 7.0-8.6 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.4-10.3 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.5-8.8 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 7.7-10.1 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.7-11.7 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.8-11.2 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 9.6-12.2 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 14 assignments used, quality = 0.99: HG3 PRO 109 + QB ALA 115 OK 99 100 100 99 1.8-3.7 2.3/3686=56, 3887/2.1=45, 2.3/1684=40, 2.3/1686=32...(18) HB2 LEU 62 - QB ALA 115 far 0 100 0 - 4.0-8.6 HG LEU 89 - QB ALA 115 far 0 89 0 - 4.3-8.2 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 4.9-10.1 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 5.9-9.2 HG LEU 89 - QB ALA 415 far 0 89 0 - 6.2-11.9 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 6.6-8.7 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 6.7-10.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.4-11.1 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 8.8-14.2 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.2-13.6 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 9.3-13.4 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.6-13.8 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 9.8-14.7 Violated in 1 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 4.14 A increased from 3.49 A): 5 out of 16 assignments used, quality = 0.97: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.0-4.1 2.3/1682=80, 3686=73, 1283/2.9=66, 1.8/1684=54...(15) HG LEU 118 + QB ALA 115 OK 68 73 93 100 1.9-4.1 3888/2.1=75, ~3942=54, ~3937=49, 2.1/1681=39...(14) HB2 LEU 93 + QB ALA 115 OK 28 83 43 78 2.2-5.3 3.1/3253=24, 6.9/1687=22, 3.0/1684=20, 3258/3320=14...(9) HB3 PRO 112 + QB ALA 115 OK 26 100 28 95 3.6-5.7 2.3/3742=51, 3795/1680=39, ~3804=34, 158/1688=32...(11) HB2 LEU 93 + QB ALA 415 OK 26 83 38 83 1.4-6.8 171/178=46, 1280/5.9=32, 158/180=30, ~3299=13...(13) HB3 GLU 113 - QB ALA 415 lone 6 99 45 12 1.7-5.3 3.0/3840=5, 1.8/1684=2, 3827/1270=2, 1283/2.9=1 QB ALA 61 - QB ALA 115 far 2 89 3 - 4.3-7.9 HG LEU 118 - QB ALA 415 far 0 73 0 - 4.9-8.4 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.9-7.1 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.1-8.0 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 6.4-8.6 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 6.6-9.4 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.8-9.1 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.0-9.3 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.8-11.7 HB3 GLU 125 - QB ALA 115 far 0 71 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 14 assignments used, quality = 0.69: HB2 PRO 109 + QB ALA 115 OK 57 100 58 100 1.6-4.7 2.3/1682=61, 1.8/3686=58, 3704/2.9=40, ~1283=30...(17) HG LEU 93 + QB ALA 115 OK 27 100 38 71 1.8-4.8 2.1/3253=23, 3284/1687=21, 3265/3320=19, 2.1/3252=13...(8) HB VAL 104 - QB ALA 115 poor 10 60 35 49 2.7-4.5 1.9/1681=41, 3589/1679=13 HG LEU 93 - QB ALA 415 far 5 100 5 - 1.6-7.7 HB2 GLU 113 - QB ALA 415 lone 2 78 33 7 2.4-6.2 3.0/3840=3, 1.8/1683=1, 4.0/1270=1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.6-7.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.8-8.1 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.9-9.7 HB VAL 104 - QB ALA 415 far 0 60 0 - 7.5-10.6 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 8.6-12.0 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.8-10.3 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 8.8-11.8 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.4-12.6 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 9.5-11.4 Violated in 11 structures by 0.13 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 4.12 A increased from 3.47 A): 2 out of 21 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 97 100 98 100 3.4-4.1 1282/2.9=75, 5.0=54, 8118/2.1=41, 3857/1263=37...(18) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 2.0-4.0 1.8/1682=88, 2.3/3686=71, 2.3/1684=49, 2.3/1686=45...(16) HB2 PRO 112 - QB ALA 115 poor 19 85 25 92 3.6-5.9 2.3/3742=51, 3793/1680=35, ~3804=34, 3.7/1270=20...(10) HB2 LEU 118 - QB ALA 115 far 7 100 8 - 3.5-6.3 QB GLN 105 - QB ALA 115 far 2 78 3 - 3.9-7.3 QB GLU 114 - QB ALA 415 far 0 100 0 - 4.4-7.1 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.0-7.3 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 5.1-8.2 QB GLN 59 - QB ALA 415 far 0 99 0 - 5.6-7.5 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.8-7.7 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.1-9.3 QG GLU 90 - QB ALA 415 far 0 76 0 - 6.2-8.7 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 6.5-10.3 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.3-10.0 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.0-10.8 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.3-12.0 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 9.0-12.6 QB GLU 85 - QB ALA 415 far 0 99 0 - 9.1-12.9 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 9.3-12.1 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.4-11.3 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 5.26 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.7-5.3 2.3/1682=98, 3674=89, 3.0/3686=88, 1.8/3671=75...(17) HD2 PRO 109 - QB ALA 415 far 0 93 0 - 7.7-11.6 Violated in 2 structures by 0.01 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 8 assignments used, quality = 0.91: QD PHE 92 + QB ALA 115 OK 91 100 93 98 1.9-4.0 145=67, 2.2/1688=65, 3.8/178=38, 148/1679=26...(15) HE22 GLN 59 - QB ALA 415 far 10 99 10 - 3.8-7.4 H LEU 96 - QB ALA 415 far 0 95 0 - 4.0-7.5 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 4.9-8.2 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.0-6.6 H LEU 96 - QB ALA 115 far 0 95 0 - 5.1-7.3 QD PHE 92 - QB ALA 415 far 0 100 0 - 5.4-7.7 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 9.1-14.3 Violated in 3 structures by 0.05 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 92 + QB ALA 115 OK 97 100 98 100 1.3-4.0 180=85, 2.2/1687=70, 2.2/178=56, 964/982=35...(14) QE PHE 92 - QB ALA 415 far 0 100 0 - 4.6-6.7 QD PHE 50 - QB ALA 115 far 0 71 0 - 8.2-10.6 QD PHE 50 - QB ALA 415 far 0 71 0 - 9.8-12.3 Violated in 1 structures by 0.01 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.48 A increased from 3.99 A): 2 out of 8 assignments used, quality = 0.98: H GLU 114 + QB ALA 115 OK 97 97 100 100 3.6-4.4 534/2.9=85, 1277/5.0=53, 5.7=48, 1279/1680=37...(20) H LEU 118 + QB ALA 115 OK 39 92 45 95 3.6-5.2 574/1295=57, 3895/2.1=45, 1304/6.2=32, 4.8/1681=24...(11) H LEU 118 - QB ALA 415 far 16 92 18 - 4.2-6.7 H GLU 114 - QB ALA 415 lone 3 97 35 9 3.7-6.4 4.9/3840=4, 535/1270=2, 4.2/1683=1, 4.2/1684=1 H ALA 61 - QB ALA 115 far 0 60 0 - 6.6-9.7 H ARG 123 - QB ALA 115 far 0 93 0 - 7.9-9.9 H ALA 61 - QB ALA 415 far 0 60 0 - 8.0-10.4 H ARG 123 - QB ALA 415 far 0 93 0 - 9.5-12.7 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 8 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.2 2.9=100 H ALA 115 - QB ALA 415 far 0 99 0 - 3.8-6.5 H VAL 104 - QB ALA 115 far 0 97 0 - 4.5-6.0 H GLY 121 - QB ALA 415 far 0 97 0 - 6.3-9.7 H GLY 121 - QB ALA 115 far 0 97 0 - 6.4-7.8 H GLY 128 - QB ALA 115 far 0 92 0 - 8.9-18.2 H VAL 104 - QB ALA 415 far 0 97 0 - 9.0-11.1 H GLY 128 - QB ALA 415 far 0 92 0 - 9.0-22.8 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.6-2.9 982=100, 630/2.9=54, 533/1295=42, 966/2.1=34...(13) H ALA 116 - QB ALA 415 far 5 100 5 - 3.4-5.8 H GLN 59 - QB ALA 415 far 0 95 0 - 4.9-7.8 H GLN 59 - QB ALA 115 far 0 95 0 - 5.6-7.7 H GLN 101 - QB ALA 115 far 0 99 0 - 5.9-7.8 H LEU 89 - QB ALA 115 far 0 100 0 - 7.2-8.9 H LEU 89 - QB ALA 415 far 0 100 0 - 7.6-11.1 H GLN 101 - QB ALA 415 far 0 99 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 5.50 A increased from 4.96 A): 2 out of 6 assignments used, quality = 0.99: H GLU 113 + QB ALA 115 OK 97 99 98 100 4.4-5.7 543/2.9=78, 544/982=67, 536/5.7=62, 3.5/3742=60...(18) H GLY 110 + QB ALA 115 OK 75 90 83 100 2.2-5.0 4.0/3686=80, 5.0/1682=70, 540/2.9=69, 537/1263=64...(15) H GLU 113 - QB ALA 415 poor 8 99 38 20 4.0-6.4 3818/3840=7, 1270=5, 3809/3742=3, 3827/1683=2...(6) H GLY 110 - QB ALA 415 far 0 90 0 - 7.6-11.2 H VAL 88 - QB ALA 115 far 0 71 0 - 9.0-11.2 H VAL 88 - QB ALA 415 far 0 71 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 1 out of 18 assignments used, quality = 0.32: H ALA 116 + QB ALA 117 OK 32 100 33 99 3.8-4.3 533/1695=76, 1662/4.5=33, ~1624=32, 5.8=29...(13) H LEU 89 - QB ALA 363 far 0 64 0 - 4.5-8.6 H ALA 116 - QB ALA 417 far 0 100 0 - 4.6-6.4 H GLN 59 - QB ALA 117 far 0 81 0 - 4.8-6.9 H GLN 101 - QB ALA 417 far 0 93 0 - 5.0-10.2 H GLN 59 - QB ALA 63 far 0 45 0 - 5.2-6.7 H LEU 68 - QB ALA 363 far 0 64 0 - 5.2-7.4 H LEU 68 - QB ALA 63 far 0 64 0 - 6.7-8.0 H GLY 127 - QB ALA 117 far 0 81 0 - 6.7-17.6 H GLN 59 - QB ALA 363 far 0 45 0 - 6.7-8.9 H GLN 59 - QB ALA 417 far 0 81 0 - 7.2-9.5 H ALA 116 - QB ALA 63 far 0 63 0 - 7.3-10.2 H GLY 127 - QB ALA 63 far 0 45 0 - 7.3-22.2 H ALA 116 - QB ALA 363 far 0 63 0 - 7.8-11.1 H LEU 89 - QB ALA 63 far 0 64 0 - 8.0-9.8 H GLN 101 - QB ALA 117 far 0 93 0 - 9.2-11.2 H LEU 89 - QB ALA 417 far 0 100 0 - 9.4-13.4 H LEU 89 - QB ALA 117 far 0 100 0 - 9.4-11.9 Violated in 20 structures by 1.04 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 11 assignments used, quality = 0.92: H LEU 118 + QB ALA 117 OK 92 97 100 95 1.8-2.8 1304=79, 574/1695=49, 1303/5.8=13, 3916/5.8=13...(10) H GLU 114 - QB ALA 117 far 2 93 3 - 3.0-4.9 H LEU 118 - QB ALA 417 far 0 97 0 - 5.2-8.4 H GLU 114 - QB ALA 417 far 0 93 0 - 5.6-8.6 H GLU 114 - QB ALA 63 far 0 55 0 - 7.5-9.4 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 8.0-9.8 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 8.1-10.7 H GLU 114 - QB ALA 363 far 0 55 0 - 8.4-12.1 H LEU 118 - QB ALA 63 far 0 59 0 - 8.8-10.0 H GLU 85 - QB ALA 363 far 0 31 0 - 9.8-12.5 H ALA 43 - QB ALA 363 far 0 54 0 - 9.9-12.5 Violated in 6 structures by 0.04 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 15 assignments used, quality = 0.97: H ALA 117 + QB ALA 117 OK 97 100 100 97 2.0-2.3 1296=91, 574/1694=33, 533/1693=24, 1294/4.5=18...(6) H ALA 61 - QB ALA 363 far 0 40 0 - 3.7-5.3 H ALA 61 - QB ALA 63 far 0 40 0 - 3.7-4.8 H GLU 90 - QB ALA 363 far 0 49 0 - 4.5-8.5 H GLY 94 - QB ALA 363 far 0 59 0 - 5.3-9.5 H ALA 117 - QB ALA 417 far 0 100 0 - 5.5-8.1 H GLY 94 - QB ALA 417 far 0 97 0 - 5.6-8.3 H ALA 117 - QB ALA 63 far 0 63 0 - 6.5-9.0 H ALA 61 - QB ALA 117 far 0 73 0 - 7.3-9.0 H GLY 94 - QB ALA 117 far 0 97 0 - 7.4-12.1 H GLY 94 - QB ALA 63 far 0 59 0 - 8.0-11.3 H ALA 117 - QB ALA 363 far 0 63 0 - 8.6-12.1 H ALA 61 - QB ALA 417 far 0 73 0 - 9.4-12.0 H GLU 90 - QB ALA 63 far 0 49 0 - 9.6-11.5 H GLU 90 - QB ALA 417 far 0 87 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 5.32 A increased from 4.25 A): 3 out of 34 assignments used, quality = 0.70: HA GLU 113 + QB ALA 117 OK 46 49 95 99 2.0-4.5 1623/4.5=80, 575/2.9=69, 5.4/2062=60, 975/5.8=53...(6) HA GLU 113 + QB ALA 63 OK 26 87 40 75 4.6-6.7 3.9/3841=67, 3837/5.9=26 HA ARG 48 + QB ALA 363 OK 23 87 45 59 3.9-7.3 5.3/1974=53, 6.0/307=13 HA VAL 104 - QB ALA 417 poor 18 48 38 - 3.8-7.5 HA2 GLY 110 - QB ALA 417 far 5 64 8 - 3.0-9.8 HA3 GLY 94 - QB ALA 417 far 2 33 8 - 4.7-9.4 HA ARG 66 - QB ALA 363 far 2 90 3 - 4.5-7.9 HD3 PRO 58 - QB ALA 117 far 2 64 3 - 5.5-9.2 HD2 PRO 126 - QB ALA 117 far 2 62 3 - 5.0-16.8 QA GLY 128 - QB ALA 117 far 1 43 3 - 5.1-19.1 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 5.9-10.1 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.1-7.6 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.4-8.1 HD2 PRO 126 - QB ALA 63 far 0 99 0 - 6.6-20.0 HD2 PRO 97 - QB ALA 417 far 0 64 0 - 6.8-12.0 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 6.9-11.0 HA GLU 113 - QB ALA 363 far 0 87 0 - 7.1-10.7 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 7.1-9.0 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 7.2-11.3 HA GLU 113 - QB ALA 417 far 0 49 0 - 7.6-9.5 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.6-9.7 HA ARG 48 - QB ALA 63 far 0 87 0 - 7.7-11.5 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 7.7-11.3 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 7.8-10.7 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.3-9.9 HD3 PRO 98 - QB ALA 417 far 0 48 0 - 8.4-13.4 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 8.5-10.9 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 8.6-12.4 HA3 GLY 94 - QB ALA 117 far 0 33 0 - 8.8-13.7 QA GLY 128 - QB ALA 63 far 0 78 0 - 9.0-21.8 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 9.1-10.9 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.5-13.8 HA3 GLY 94 - QB ALA 63 far 0 63 0 - 9.7-13.2 HA GLU 81 - QB ALA 363 far 0 89 0 - 10.0-16.3 Violated in 5 structures by 0.08 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 14 assignments used, quality = 0.76: H GLN 64 + QB ALA 63 OK 76 99 78 99 1.7-2.9 911=88, 180/2.9=44, 2247/2225=25, 2339/2326=25...(14) H LEU 62 - QB ALA 363 far 2 92 3 - 2.6-5.6 H GLN 64 - QB ALA 363 far 0 99 0 - 3.6-5.3 H LEU 62 - QB ALA 63 far 0 92 0 - 3.6-4.7 H LEU 93 - QB ALA 363 far 0 100 0 - 4.5-9.1 H LEU 93 - QB ALA 417 far 0 64 0 - 5.2-7.9 H LEU 93 - QB ALA 117 far 0 64 0 - 5.6-9.5 H LEU 62 - QB ALA 117 far 0 54 0 - 6.4-8.5 H LEU 45 - QB ALA 363 far 0 73 0 - 8.1-11.5 H GLN 64 - QB ALA 117 far 0 62 0 - 8.7-10.5 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 8.8-11.8 H LEU 93 - QB ALA 63 far 0 100 0 - 8.8-10.6 H LEU 62 - QB ALA 417 far 0 54 0 - 9.0-11.7 HE1 HIS 51 - QB ALA 63 far 0 76 0 - 9.8-13.5 Violated in 14 structures by 0.24 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.75 A increased from 4.00 A): 1 out of 8 assignments used, quality = 0.79: H LEU 65 + QB ALA 63 OK 79 81 98 100 3.6-4.4 181/1697=89, 934=69, 202/2.9=57, 5.3/2321=49...(17) H LEU 65 - QB ALA 363 lone 6 81 48 15 3.5-5.1 2315/5.6=9, 934=5 H ARG 66 - QB ALA 63 far 3 68 5 - 4.7-6.2 H ARG 66 - QB ALA 363 far 2 68 3 - 3.4-6.5 HE ARG 44 - QB ALA 63 far 0 89 0 - 7.2-9.8 H LEU 65 - QB ALA 117 far 0 45 0 - 9.0-11.2 HE ARG 44 - QB ALA 363 far 0 89 0 - 9.4-12.0 H ARG 66 - QB ALA 117 far 0 36 0 - 9.7-12.0 Violated in 5 structures by 0.05 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 16 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 66 73 100 90 2.1-2.3 2.9=73, 180/1697=30, 202/934=11, ~900=9...(9) H ALA 117 + QB ALA 117 OK 54 61 100 88 2.0-2.3 2.9=73, 574/3.6=27, 1294/4.5=19, 533/5.8=9...(6) H HIS 51 - QB ALA 363 far 0 65 0 - 3.8-7.3 H ALA 63 - QB ALA 363 far 0 73 0 - 4.1-6.3 H GLU 90 - QB ALA 363 far 0 100 0 - 4.5-8.5 H HIS 51 - QB ALA 63 far 0 65 0 - 5.1-8.6 H GLY 94 - QB ALA 363 far 0 76 0 - 5.3-9.5 H ALA 117 - QB ALA 417 far 0 61 0 - 5.5-8.1 H GLY 94 - QB ALA 417 far 0 41 0 - 5.6-8.3 H ALA 63 - QB ALA 117 far 0 40 0 - 6.3-8.6 H ALA 117 - QB ALA 63 far 0 99 0 - 6.5-9.0 H GLY 94 - QB ALA 117 far 0 41 0 - 7.4-12.1 H GLY 94 - QB ALA 63 far 0 76 0 - 8.0-11.3 H ALA 117 - QB ALA 363 far 0 99 0 - 8.6-12.1 H GLU 90 - QB ALA 63 far 0 100 0 - 9.6-11.5 H GLU 90 - QB ALA 417 far 0 63 0 - 9.8-12.6 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 4 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.3-3.4 817=97, 153/2.9=49, 3.0/2106=42, 814/2077=37...(11) H THR 56 - QB ALA 355 far 0 100 0 - 4.7-10.4 H HIS 51 - QB ALA 55 far 0 99 0 - 7.9-10.0 H HIS 51 - QB ALA 355 far 0 99 0 - 8.1-11.1 Violated in 1 structures by 0.00 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.4 2.9=100 H GLU 54 - QB ALA 355 lone 2 90 33 8 1.4-7.4 3.0/2113=5, ~2117=1, ~2115=1 H ALA 55 - QB ALA 355 far 0 81 0 - 3.9-9.7 H GLU 53 - QB ALA 55 far 0 65 0 - 3.9-5.8 H GLU 54 - QB ALA 55 far 0 90 0 - 4.1-4.6 H GLU 53 - QB ALA 355 far 0 65 0 - 4.5-8.8 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.77 A increased from 3.54 A): 1 out of 11 assignments used, quality = 0.86: HB2 GLU 53 + QB ALA 55 OK 86 97 95 93 2.5-3.6 2.5/2077=66, 2096/1707=35, ~810=30, 2082/5.2=28...(8) HB2 GLU 53 - QB ALA 355 far 10 97 10 - 3.7-9.2 QB ARG 123 - QB ALA 55 far 0 97 0 - 4.6-8.0 QB ARG 123 - QB ALA 355 far 0 97 0 - 6.6-13.6 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 7.1-14.7 HB3 PRO 98 - QB ALA 355 far 0 71 0 - 8.5-13.4 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 8.8-18.3 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 9.0-20.5 HG LEU 122 - QB ALA 55 far 0 60 0 - 9.2-15.0 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 9.5-14.6 HG LEU 122 - QB ALA 355 far 0 60 0 - 9.8-15.6 Violated in 7 structures by 0.08 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.73 A increased from 3.51 A): 1 out of 4 assignments used, quality = 0.96: QG GLU 53 + QB ALA 55 OK 96 99 98 100 2.0-3.7 2077=98, 2.5/1709=62, 2091/3.6=43, 2078/5.2=29...(11) QG GLU 53 - QB ALA 355 far 0 99 0 - 4.6-8.8 HB2 GLU 60 - QB ALA 55 far 0 85 0 - 6.6-8.2 HB2 GLU 60 - QB ALA 355 far 0 85 0 - 7.9-11.3 Violated in 2 structures by 0.06 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.49: QD2 LEU 65 + QB ALA 95 OK 49 99 50 100 2.0-4.7 8295=77, 2.1/1712=77, 2403/278=62, 3229/3232=37...(13) QD2 LEU 65 - QB ALA 395 poor 20 99 20 - 3.8-6.3 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 8.2-13.5 Violated in 1 structures by 0.03 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.21: QD1 LEU 65 + QB ALA 95 OK 21 98 23 97 2.6-5.2 2.1/1711=65, 284/278=61, 8288/1716=44, 271/267=23...(10) QD1 LEU 65 - QB ALA 395 far 10 98 10 - 3.7-6.2 QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.1-8.7 QD2 LEU 89 - QB ALA 395 far 0 71 0 - 6.9-10.0 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 8.4-11.2 QD1 LEU 87 - QB ALA 395 far 0 76 0 - 9.1-11.5 Violated in 12 structures by 0.47 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 2 out of 4 assignments used, quality = 0.94: QB TYR 52 + QB ALA 95 OK 91 100 98 93 1.9-3.9 2.1/246=43, 2059=41, 2.5/8166=27, 1749/5.7=23...(13) QB TYR 52 + QB ALA 395 OK 40 100 43 94 1.8-4.7 2059=69, 2.5/8166=30, 2060/5.5=24, 2.1/246=23...(12) HB2 ASP 120 - QB ALA 395 far 0 92 0 - 8.2-11.2 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 8.5-11.5 Violated in 1 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.39: HB2 PHE 50 + QB ALA 95 OK 39 97 40 100 2.7-6.9 2.5/278=95, 2012=82, 1.8/2008=77, 2014/1711=49...(9) HB2 PHE 50 - QB ALA 395 far 2 97 3 - 4.9-8.0 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 5.1-7.9 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 7.3-9.9 QD ARG 103 - QB ALA 95 far 0 68 0 - 9.8-12.7 Violated in 4 structures by 0.20 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 5.18 A increased from 4.36 A): 5 out of 16 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.7-5.0 4.9=100 HD3 PRO 58 + QB ALA 395 OK 35 87 50 81 4.2-5.4 8242/5.9=41, 3341/4.8=20, 1751/5.5=14, 2162/3.6=13...(13) HD2 PRO 97 + QB ALA 95 OK 35 81 48 92 4.4-5.8 6.4=54, 4.8/3311=32, 8.1/1111=23, 3426/246=23...(10) HA3 GLY 94 + QB ALA 395 OK 33 98 45 74 2.6-8.0 461/3.6=30, 3.4/8163=22, 2.9/1177=14, 5.2/399=12...(10) HA LEU 62 + QB ALA 95 OK 31 90 38 92 2.9-5.9 2369/1711=51, 2368/1712=49, 3.0/1726=47, 4.9/3310=28...(6) HA LEU 62 - QB ALA 395 poor 18 90 20 - 3.1-6.0 HD3 PRO 58 - QB ALA 95 far 4 87 5 - 4.9-6.8 HD2 PRO 97 - QB ALA 395 far 4 81 5 - 5.2-7.3 HA GLU 113 - QB ALA 395 far 0 100 0 - 5.6-10.6 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 6.3-11.0 HA GLU 113 - QB ALA 95 far 0 100 0 - 6.9-11.0 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 7.1-12.6 HA ARG 66 - QB ALA 95 far 0 100 0 - 8.2-10.6 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.3-11.5 HA VAL 104 - QB ALA 95 far 0 100 0 - 9.5-11.8 HA VAL 104 - QB ALA 395 far 0 100 0 - 9.7-13.2 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 8 assignments used, quality = 0.31: HA PHE 92 + QB ALA 95 OK 31 63 53 93 1.9-4.1 3232=43, 8288/1712=35, 3.0/1728=31, 3241/2.9=24...(14) HA PHE 92 - QB ALA 395 far 2 63 3 - 3.4-6.6 HA GLU 90 - QB ALA 395 far 0 89 0 - 6.8-12.2 HA GLU 90 - QB ALA 95 far 0 89 0 - 8.4-10.1 HA ILE 100 - QB ALA 395 far 0 97 0 - 8.5-11.5 HB3 SER 111 - QB ALA 95 far 0 65 0 - 8.6-13.8 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.0-10.6 HB3 SER 111 - QB ALA 395 far 0 65 0 - 9.1-14.7 Violated in 3 structures by 0.06 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 11 assignments used, quality = 0.48: HA TYR 52 + QB ALA 95 OK 28 73 43 89 3.4-6.0 2.5/1713=54, 3.7/246=39, 72/267=31, ~1114=15...(7) HA TYR 52 + QB ALA 395 OK 28 73 43 89 1.9-6.3 2.5/2059=69, 6.0/2051=25, 3.7/246=21, 72/267=15...(8) HA PHE 50 - QB ALA 95 far 2 90 3 - 4.1-6.8 HA ALA 63 - QB ALA 395 far 0 73 0 - 5.2-7.7 HA GLN 64 - QB ALA 95 far 0 100 0 - 5.8-8.2 HA PHE 50 - QB ALA 395 far 0 90 0 - 5.9-8.3 HA ALA 63 - QB ALA 95 far 0 73 0 - 6.0-8.3 HA GLN 64 - QB ALA 395 far 0 100 0 - 6.7-8.1 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 7.3-11.6 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 7.8-12.8 HA ALA 102 - QB ALA 95 far 0 99 0 - 8.4-10.6 Violated in 2 structures by 0.10 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA HIS 51 + QB ALA 95 far 2 100 3 - 2.3-6.3 HA HIS 51 + QB ALA 395 far 2 100 3 - 3.3-7.8 Violated in 19 structures by 1.26 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 5.12 A increased from 4.10 A): 2 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + QB ALA 95 OK 95 99 98 98 2.0-4.4 1162=62, 446/2.9=55, 1.7/1064=50, ~416=44...(9) HE22 GLN 91 + QB ALA 395 OK 25 99 45 57 1.7-6.8 1162=17, 1.7/1064=15, 446/2.9=14, 446/8163=11...(7) Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 5.03 A increased from 4.02 A): 2 out of 6 assignments used, quality = 0.75: HE21 GLN 91 + QB ALA 95 OK 62 65 98 97 2.1-5.2 1.7/1719=62, ~446=40, 1064=38, 416/2.1=36...(10) HE22 GLN 101 + QB ALA 95 OK 34 93 48 78 2.8-5.7 1209/5.7=26, 447/2.9=25, 1206/5.7=20, 3306/4.9=16...(9) HE21 GLN 91 - QB ALA 395 poor 19 65 53 54 1.6-6.4 1.7/1719=17, 1064=12, ~446=10, 416/2.1=8...(10) HE22 GLN 101 - QB ALA 395 far 12 93 13 - 4.3-7.4 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 7.4-10.0 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.69 A increased from 3.48 A): 3 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 98 98 100 100 1.6-2.5 3.6=100 H LEU 96 + QB ALA 395 OK 37 98 53 72 2.9-5.3 461/5.0=15, 461/5.0=14, 459/2.1=14, 3.6/399=10...(15) QD PHE 92 + QB ALA 95 OK 21 68 33 95 2.4-5.2 2.2/160=54, 3.7/1716=48, 4.5/1728=25, 148/5.7=16...(14) QD PHE 92 - QB ALA 395 far 10 68 15 - 2.5-6.6 HE22 GLN 59 - QB ALA 395 far 6 57 10 - 2.9-7.8 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 5.4-8.3 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 6 assignments used, quality = 0.42: QD PHE 50 + QB ALA 95 OK 42 100 43 100 1.8-4.0 278=97, 2.5/1714=32, 2403/1711=31, 2.5/2008=30...(12) QE PHE 92 - QB ALA 395 far 12 78 15 - 1.5-6.1 QD PHE 50 - QB ALA 395 poor 7 100 23 33 3.0-5.5 2.2/267=10, 75/787=9, 7.5/2059=8, 2403/8169=5...(6) QE PHE 92 - QB ALA 95 far 6 78 8 - 2.6-5.6 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 4.9-9.1 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 5.1-9.9 Violated in 6 structures by 0.10 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 4.83 A increased from 3.86 A): 2 out of 2 assignments used, quality = 0.93: QE PHE 50 + QB ALA 95 OK 89 89 100 100 1.2-4.6 2.2/278=97, 271/1712=60, 267=60, 4.4/1714=52...(12) QE PHE 50 + QB ALA 395 OK 37 89 48 88 1.5-5.6 2065/2059=46, 72/1717=30, 267=28, 8.4/2051=18...(11) Violated in 0 structures by 0.00 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 11 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.3 2.9=100 H ALA 95 - QB ALA 395 poor 13 93 30 48 1.8-6.1 1111=11, 3.0/399=8, 1114/2059=7, 1112/5.5=7...(12) HE21 GLN 59 - QB ALA 395 far 5 97 5 - 2.3-7.0 HE21 GLN 64 - QB ALA 395 far 4 73 5 - 3.2-6.5 HE21 GLN 64 - QB ALA 95 far 2 73 3 - 1.7-6.9 H GLY 57 - QB ALA 395 far 0 96 0 - 3.4-6.7 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 3.7-5.7 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 4.0-8.1 H GLY 57 - QB ALA 95 far 0 96 0 - 5.2-7.9 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 5.6-8.4 H PHE 47 - QB ALA 95 far 0 78 0 - 7.5-9.9 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.33 A increased from 4.07 A): 4 out of 8 assignments used, quality = 0.97: H GLY 94 + QB ALA 95 OK 94 99 95 100 3.5-4.2 431/2.9=81, 1177=80, 435/3232=52, 434/2.1=51...(20) H ALA 61 + QB ALA 95 OK 27 81 50 67 2.9-4.1 2.9/3310=31, 4.5/1726=25, 869/278=21, 870/246=11...(7) H ALA 61 + QB ALA 395 OK 24 81 50 59 1.2-2.6 5.0/8172=38, 4.5/1726=14, 2.9/3310=14, 869/278=4...(6) H GLY 94 + QB ALA 395 OK 21 99 40 52 3.2-7.4 1177=17, 431/8163=15, 1181/5.5=10, 2.9/8167=8...(8) H ALA 117 - QB ALA 395 far 0 99 0 - 6.2-10.2 H GLU 90 - QB ALA 395 far 0 81 0 - 6.7-11.4 H ALA 117 - QB ALA 95 far 0 99 0 - 7.9-10.5 H GLU 90 - QB ALA 95 far 0 81 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 1 out of 8 assignments used, quality = 0.29: H LEU 62 + QB ALA 95 OK 29 68 50 85 2.4-4.7 3.6/3310=33, 887/1712=31, 187/160=31, 2407/1711=15...(10) H LEU 93 - QB ALA 95 poor 19 96 20 - 4.2-6.1 H LEU 62 - QB ALA 395 poor 17 68 50 49 1.3-4.1 8.3/8172=20, 3.6/3310=15, 4.5/1725=8, 3242/3232=7...(7) H GLN 64 - QB ALA 95 far 11 89 13 - 3.9-6.7 H GLN 64 - QB ALA 395 far 9 89 10 - 4.8-6.6 H LEU 93 - QB ALA 395 far 0 96 0 - 5.6-9.0 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 5.6-10.5 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 0 out of 2 assignments used, quality = 0.00: H TYR 52 + QB ALA 95 far 12 100 13 - 2.1-5.6 H TYR 52 + QB ALA 395 far 2 100 3 - 2.6-7.7 Violated in 19 structures by 0.77 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.44: H PHE 92 + QB ALA 95 OK 44 98 45 100 4.1-6.1 3.0/1716=93, 426/2.9=63, 2409/1711=57, 2401/1712=55...(13) H PHE 92 - QB ALA 395 far 5 98 5 - 4.6-8.6 Violated in 9 structures by 0.15 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.63: HB3 ARG 78 + QG2 VAL 77 OK 63 98 68 96 1.9-5.0 1645/1730=40, 1026/1738=36, 2776/2.1=30, 2.9/2817=25...(14) HB3 LYS 80 - QG2 VAL 377 far 10 81 13 - 2.3-7.9 HG3 ARG 70 - QG2 VAL 377 far 5 98 5 - 3.3-9.4 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 5.4-9.2 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.1-8.9 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 6.8-13.6 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 7.2-10.3 HB3 LEU 68 - QG2 VAL 77 far 0 100 0 - 8.8-12.9 Violated in 10 structures by 0.58 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 1 out of 14 assignments used, quality = 0.47: QE MET 83 + QG2 VAL 77 OK 47 73 75 85 1.5-2.9 1638/2.1=45, 1025/1738=29, 1645/1729=27, 1018/1737=26...(10) HG2 ARG 78 - QG2 VAL 77 far 13 85 15 - 2.0-6.3 QD LYS 80 - QG2 VAL 377 far 7 99 8 - 1.6-7.7 QB LEU 84 - QG2 VAL 377 far 5 99 5 - 2.6-7.4 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 4.2-9.7 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 4.4-7.9 QE MET 83 - QG2 VAL 377 far 0 73 0 - 4.5-7.0 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 5.1-8.7 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 5.2-8.2 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 6.0-11.8 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 6.7-11.7 HB2 LEU 86 - QG2 VAL 377 far 0 92 0 - 8.8-13.9 Violated in 10 structures by 0.46 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 0 out of 10 assignments used, quality = 0.00: QG PRO 75 - QG2 VAL 377 poor 12 99 30 39 1.5-4.6 2.2/1735=21, 3146/2.1=10, ~2694=8, 3286/4.0=6 QB GLU 76 - QG2 VAL 377 far 7 100 8 - 1.9-8.4 QG PRO 75 - QG2 VAL 77 far 7 99 8 - 1.6-6.5 QB GLU 76 - QG2 VAL 77 far 2 100 3 - 3.2-5.9 QB ARG 70 - QG2 VAL 377 far 2 93 3 - 3.8-8.8 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 4.4-9.2 HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 4.5-10.5 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 4.6-7.3 QB GLN 82 - QG2 VAL 377 far 0 99 0 - 7.6-12.0 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 8.6-10.4 Violated in 8 structures by 0.09 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 7 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 3.3-6.1 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 4.9-12.3 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 5.6-8.8 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 5.8-9.9 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 7.1-10.8 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 8.5-14.1 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 4 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 377 far 0 76 0 - 5.0-11.1 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 6.1-9.7 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 6.2-10.6 HA CYS 69 + QG2 VAL 377 far 0 71 0 - 8.6-13.2 Violated in 20 structures by 2.46 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: QD ARG 46 + QG2 VAL 77 far 0 78 0 - 8.0-13.7 Violated in 20 structures by 6.55 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 2 out of 6 assignments used, quality = 0.51: HD2 PRO 75 + QG2 VAL 377 OK 34 99 35 97 1.8-6.5 2.2/1731=97, ~3146=18, 304/4.0=6 HD2 PRO 75 + QG2 VAL 77 OK 27 99 30 90 3.2-6.6 310/1741=60, 313/1739=56, 304/1737=42 HB3 SER 79 - QG2 VAL 77 far 10 97 10 - 4.6-7.4 HA GLN 71 - QG2 VAL 77 far 6 63 10 - 4.8-7.7 HB3 SER 79 - QG2 VAL 377 far 0 97 0 - 7.0-11.0 HA GLN 71 - QG2 VAL 377 far 0 63 0 - 7.2-12.1 Violated in 6 structures by 0.13 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 76 + QG2 VAL 377 far 10 99 10 - 2.7-8.9 HA GLU 76 + QG2 VAL 77 far 7 99 8 - 4.0-6.0 HA3 GLY 39 + QG2 VAL 77 far 0 97 0 - 6.4-11.5 HA GLU 67 + QG2 VAL 377 far 0 96 0 - 8.0-12.8 HA LEU 86 + QG2 VAL 77 far 0 97 0 - 8.1-12.3 HA GLU 67 + QG2 VAL 77 far 0 96 0 - 8.3-11.6 HA LEU 86 + QG2 VAL 377 far 0 97 0 - 9.5-13.9 Violated in 16 structures by 0.76 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 1.6-3.7 4.0=90, 2763/2.1=72, 2774/2.1=70, 1018/1730=58...(21) H VAL 77 - QG2 VAL 377 far 7 99 8 - 3.9-8.0 Violated in 1 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.88 A increased from 3.45 A): 1 out of 4 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.6-3.9 4.3=74, 2764/2.1=68, 1025/1730=65, 1024/2.1=59...(15) H LEU 84 - QG2 VAL 377 far 0 99 0 - 4.3-9.0 H LEU 84 - QG2 VAL 77 far 0 99 0 - 5.0-7.6 H ARG 78 - QG2 VAL 377 far 0 93 0 - 5.1-8.8 Violated in 4 structures by 0.01 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.02 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.85: H ARG 74 + QG2 VAL 77 OK 85 98 95 92 2.3-5.0 292/1741=48, 1004=42, 1004/2.1=38, 996/1730=33...(6) H ARG 74 - QG2 VAL 377 far 5 98 5 - 4.7-8.7 Violated in 4 structures by 0.09 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.52: H GLU 76 + QG2 VAL 77 OK 52 100 53 98 3.0-5.7 294/1737=64, 2770/2.1=48, 306/1738=43, 1007=29...(11) H GLU 76 - QG2 VAL 377 far 17 100 18 - 1.7-7.4 Violated in 19 structures by 0.84 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 - 3.5-5.8 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): 2 out of 12 assignments used, quality = 0.98: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.9-2.2 3.1=100 HB3 LEU 96 + QD2 LEU 396 OK 22 98 38 59 2.1-6.3 908=13, 1.8/910=12, 3.0/3312=11, 3.8/1189=9...(14) QG2 ILE 100 - QD2 LEU 96 far 7 97 8 - 3.2-5.4 QD1 LEU 93 - QD2 LEU 396 far 2 73 3 - 3.3-7.0 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 4.0-7.7 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 4.8-7.2 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.5-7.3 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.0-8.6 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 6.3-9.9 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 6.4-9.9 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.5-9.3 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.92: QG1 VAL 119 + QD2 LEU 96 OK 92 100 93 100 1.7-3.5 3949=90, 3951/2.1=70, 3952/2.1=64, 2.1/1753=64...(14) QG1 VAL 119 - QD2 LEU 396 far 2 100 3 - 3.3-6.7 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.0-10.7 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 9.7-12.3 Violated in 2 structures by 0.01 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 9 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 poor 8 98 30 29 1.6-5.0 1602/2060=11, 3310/5.7=6, 1666/3349=5, 144/153=4...(7) HG LEU 96 - QD2 LEU 396 far 7 97 8 - 3.3-5.9 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 4.6-9.8 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 5.5-7.2 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 6.4-12.8 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 7.5-10.9 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 8.4-12.7 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 5 out of 12 assignments used, quality = 0.99: HB3 PRO 58 + QD2 LEU 96 OK 81 93 90 96 1.7-5.0 2140/1753=52, 232/240=44, 2139/1744=34, 245/252=28...(20) HB2 GLN 101 + QD2 LEU 96 OK 77 100 78 100 1.6-5.4 4062/2.1=62, 3.0/1752=47, ~3513=44, ~4065=44...(35) HG3 GLN 101 + QD2 LEU 96 OK 54 99 55 100 1.6-5.4 4092/2.1=65, ~3503=53, 3.8/1752=41, 3.0/4064=36...(30) HB3 PRO 97 + QD2 LEU 96 OK 25 68 38 99 4.0-5.9 3.0/3327=64, 2.3/1748=64, 2.3/3410=42, ~3325=33...(15) HB3 PRO 58 + QD2 LEU 396 OK 21 93 25 89 2.6-5.6 ~8242=28, 3.0/1751=18, 232/240=16, 2139/3949=14...(26) HG3 GLN 101 - QD2 LEU 396 poor 18 99 23 83 3.1-6.1 2725/3472=70, 1.8/3505=11, 3.5/1202=11, 4101/1189=7...(11) HB2 GLN 101 - QD2 LEU 396 far 12 100 13 - 4.2-7.7 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 4.7-8.1 HB3 PRO 97 - QD2 LEU 396 far 0 68 0 - 5.0-7.6 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 7.0-10.7 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 9.6-14.9 HB2 GLU 125 - QD2 LEU 396 far 0 100 0 - 9.8-16.5 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 8 assignments used, quality = 0.45: HG2 PRO 97 + QD2 LEU 96 OK 45 85 53 100 2.2-5.4 2.3/3327=80, 2726/3472=54, 1.8/3410=51, 3411=44...(18) HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 5.5-8.3 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 7.3-11.1 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.6-9.6 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 7.7-13.5 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.1-11.1 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 8.7-12.1 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 9.7-15.7 Violated in 18 structures by 1.01 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.37: QB TYR 52 + QD2 LEU 96 OK 37 100 38 99 3.7-4.8 2.1/252=74, 2060=47, 3.9/240=43, ~251=35...(13) HB2 ASP 120 - QD2 LEU 396 far 2 85 3 - 3.5-6.7 QB TYR 52 - QD2 LEU 396 far 0 100 0 - 4.6-7.2 HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.0-7.9 Violated in 10 structures by 0.15 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 4 out of 16 assignments used, quality = 0.87: HD2 PRO 97 + QD2 LEU 96 OK 49 93 53 100 2.3-4.8 1.8/3327=66, 2.3/1748=50, 4.8=45, ~3325=33...(19) HD3 PRO 58 + QD2 LEU 96 OK 42 97 50 86 1.5-6.0 3483/3464=27, 3.0/8178=25, 2156/1753=24, 2161/252=13...(20) HD3 PRO 58 + QD2 LEU 396 OK 41 97 48 89 1.2-4.4 8242/3.1=45, 2156/1753=17, 1.8/931=12, 3341/4.1=12...(26) HA3 GLY 94 + QD2 LEU 396 OK 25 90 43 66 1.4-5.4 3.4/1112=20, ~3330=12, 4.9/3311=9, 461/4.8=9...(15) HD2 PRO 97 - QD2 LEU 396 far 2 93 3 - 3.7-6.6 HA3 GLY 94 - QD2 LEU 96 far 2 90 3 - 2.9-7.6 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 4.1-9.8 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 4.8-8.5 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 4.8-10.1 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 5.6-11.2 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 5.6-7.3 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.1-10.5 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 6.8-12.0 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.1-11.6 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 8.2-11.6 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 8.5-14.3 Violated in 0 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.9-4.2 3500/2.1=95, 3502=82, 3501/3592=70, 3509/3.1=69...(30) HA GLN 101 - QD2 LEU 396 far 12 99 13 - 4.9-8.1 Violated in 4 structures by 0.03 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QG2 VAL 119 OK 97 100 98 100 1.4-3.2 1744/2.1=69, 2.1/1754=64, 2.1/3956=41, ~3951=40...(19) QD2 LEU 96 - QG2 VAL 419 far 7 100 8 - 2.7-5.1 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + QG2 VAL 119 OK 87 95 93 100 1.5-4.0 2.1/1753=68, 3319/2.1=67, 2.1/3956=42, ~1744=39...(15) QD1 LEU 96 - QG2 VAL 419 lone 3 95 33 10 2.6-5.0 3513/3955=4, 3324/2131=3, 1314/3.9=2 Violated in 2 structures by 0.05 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 10 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 39 100 45 87 1.9-3.4 2.3/2140=33, 2.3/2131=28, 2.3/1758=25, 2.3/1760=16...(12) HG2 PRO 58 - QG2 VAL 419 poor 20 100 20 - 2.7-5.5 HG2 PRO 97 - QG2 VAL 119 far 4 87 5 - 2.2-5.5 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 5.1-8.7 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 5.1-9.2 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 5.5-8.6 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 7.2-10.2 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 7.7-11.0 HB2 LEU 89 - QG2 VAL 419 far 0 100 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.78: QD ARG 123 + QG2 VAL 119 OK 78 85 95 97 2.2-4.1 4025=83, 4027/1761=52, 4040/238=38, 4042/806=36 QD ARG 123 - QG2 VAL 419 far 0 85 0 - 6.8-10.4 Violated in 7 structures by 0.08 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.2-3.0 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 7.1-9.5 Violated in 2 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 2 out of 13 assignments used, quality = 0.58: HD3 PRO 58 + QG2 VAL 119 OK 46 93 50 98 1.6-3.1 3.0/2140=53, 3.0/2131=48, 2156=42, 1.8/1760=33...(14) HD3 PRO 58 + QG2 VAL 419 OK 23 93 33 75 1.7-4.8 2156=29, 1.8/1760=20, 2141/2140=12, 834/841=10...(12) HD2 PRO 97 - QG2 VAL 119 far 7 97 8 - 2.4-5.6 HD3 PRO 98 - QG2 VAL 419 far 2 99 3 - 3.2-7.5 HD2 PRO 97 - QG2 VAL 419 far 2 97 3 - 4.0-8.2 HA GLU 54 - QG2 VAL 119 far 0 100 0 - 4.7-7.0 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 6.3-8.8 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 6.9-10.6 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.8-13.1 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 8.3-15.7 HA2 GLY 110 - QG2 VAL 419 far 0 97 0 - 8.6-14.0 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.1-11.2 HD3 PRO 112 - QG2 VAL 419 far 0 76 0 - 9.8-13.9 Violated in 8 structures by 0.16 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.88: HA ALA 116 + QG2 VAL 119 OK 88 93 98 97 1.5-3.7 3959/2.1=58, 117/181=41, 624/806=36, 2136/2131=33...(13) HA ALA 115 - QG2 VAL 119 poor 14 68 20 - 3.5-5.5 HD2 PRO 98 - QG2 VAL 419 far 2 95 3 - 4.2-8.2 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 5.1-8.2 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 5.6-7.6 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 6.4-9.5 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 9.2-12.8 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 9.5-10.8 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 3 out of 8 assignments used, quality = 0.77: HD2 PRO 58 + QG2 VAL 119 OK 54 99 55 99 1.6-3.0 3.0/2140=60, 1.8/1758=54, 3.0/2131=54, 48/238=30...(12) HD2 PRO 58 + QG2 VAL 419 OK 33 99 43 78 2.1-6.0 1.8/2156=30, 48/238=20, 2145=14, 2143/2140=14...(11) HA LEU 96 + QG2 VAL 119 OK 25 85 33 91 3.4-4.8 3.7/1753=60, 3.7/1754=57, 4.3/3956=39, 3341/2156=5 HA LEU 96 - QG2 VAL 419 far 4 85 5 - 3.8-7.1 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.2-8.6 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.7-7.9 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 8.1-10.8 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 8.8-11.9 Violated in 2 structures by 0.01 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 99 2.7-3.7 3.0/806=65, 3.0/1488=46, 3.0/3957=46, 4027/4025=43...(10) HA ASP 120 - QG2 VAL 419 far 0 89 0 - 6.9-9.7 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 7.8-12.0 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 6 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 - 3.4-6.4 HB THR 56 - QG2 THR 356 far 0 81 0 - 3.8-9.5 HA ALA 61 - QG2 THR 356 far 0 100 0 - 6.1-9.0 HA ARG 123 - QG2 THR 356 far 0 92 0 - 7.6-14.4 HA ARG 123 - QG2 THR 56 far 0 92 0 - 8.5-11.0 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): 3 out of 11 assignments used, quality = 0.97: HA GLU 54 + QG2 THR 56 OK 85 100 85 100 4.6-6.2 2186/818=69, 2185/827=68, 3.6/812=55, 2085/2078=48...(15) HD3 PRO 58 + QG2 THR 56 OK 75 81 95 98 4.3-5.8 4.8/827=70, 7.1/704=43, 7.4=42, 859/865=39...(10) HD2 PRO 97 + QG2 THR 356 OK 30 87 45 76 3.2-6.8 3428/827=55, 3426/248=11, 3423/236=11, 813/818=10...(9) HD2 PRO 97 - QG2 THR 56 far 15 87 18 - 4.5-8.1 HA GLU 54 - QG2 THR 356 far 12 100 13 - 4.1-7.9 HD3 PRO 58 - QG2 THR 356 far 12 81 15 - 1.5-8.2 HD2 PRO 126 - QG2 THR 56 far 0 93 0 - 6.4-17.6 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 6.7-9.5 HA ARG 48 - QG2 THR 356 far 0 100 0 - 7.5-11.8 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 8.7-12.7 HA ARG 48 - QG2 THR 56 far 0 100 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 8 assignments used, quality = 0.80: HG3 GLU 60 + QG2 THR 56 OK 80 81 100 100 1.4-2.9 2229=72, 1.8/2231=68, 3.0/1767=60, 3.0/2236=52...(12) HG3 GLU 60 - QG2 THR 356 far 4 81 5 - 1.7-8.6 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 4.1-9.0 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.9-6.4 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 7.4-11.3 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 7.6-11.8 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.4-12.1 HB2 PRO 98 - QG2 THR 356 far 0 73 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 2 out of 8 assignments used, quality = 0.99: QG GLU 53 + QG2 THR 56 OK 97 100 98 100 1.7-3.8 2078=71, 2103/2.1=56, 2.5/2582=45, 814/818=36...(18) HB2 GLU 60 + QG2 THR 56 OK 75 76 100 99 1.3-3.1 1.8/1767=73, 2236=56, 3.0/1765=51, 3.0/2231=47...(13) HB2 GLU 60 - QG2 THR 356 far 4 76 5 - 3.2-7.2 QG GLU 53 - QG2 THR 356 far 2 100 3 - 3.8-7.1 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.1-8.4 HB3 GLN 64 - QG2 THR 356 far 0 99 0 - 8.1-12.3 QG GLU 90 - QG2 THR 356 far 0 98 0 - 9.1-15.2 QB GLU 67 - QG2 THR 56 far 0 65 0 - 9.4-11.5 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 14 assignments used, quality = 0.95: HB3 GLU 60 + QG2 THR 56 OK 95 98 98 99 1.4-3.5 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(11) HB3 GLU 60 - QG2 THR 356 far 10 98 10 - 3.1-7.2 HB2 GLU 53 - QG2 THR 56 far 6 78 8 - 3.5-5.9 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 5.0-8.4 QB GLU 54 - QG2 THR 356 far 0 78 0 - 5.1-8.5 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.7-7.0 QB ARG 123 - QG2 THR 356 far 0 78 0 - 6.0-12.9 QB ARG 123 - QG2 THR 56 far 0 78 0 - 6.2-8.7 HG LEU 93 - QG2 THR 356 far 0 100 0 - 6.9-14.4 HB3 PRO 126 - QG2 THR 56 far 0 93 0 - 7.5-19.6 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 8.9-11.8 HB2 ARG 103 - QG2 THR 356 far 0 100 0 - 9.5-15.7 HG LEU 93 - QG2 THR 56 far 0 100 0 - 9.6-14.5 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 9.8-13.5 Violated in 3 structures by 0.03 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 12 assignments used, quality = 0.00: QB ALA 61 + QG2 THR 56 far 8 76 10 - 3.7-5.7 QB ALA 61 + QG2 THR 356 far 0 76 0 - 4.2-6.9 HB3 GLU 125 + QG2 THR 56 far 0 85 0 - 7.7-15.1 HG LEU 122 + QG2 THR 356 far 0 87 0 - 8.3-15.2 HB2 LEU 93 + QG2 THR 356 far 0 93 0 - 8.5-13.4 HG LEU 122 + QG2 THR 56 far 0 87 0 - 8.6-13.6 HB2 ARG 124 + QG2 THR 56 far 0 85 0 - 8.7-14.1 HB3 PRO 112 + QG2 THR 56 far 0 99 0 - 8.9-12.3 HB3 GLU 113 + QG2 THR 56 far 0 100 0 - 9.0-12.7 QB ARG 46 + QG2 THR 56 far 0 99 0 - 9.0-11.9 HG LEU 118 + QG2 THR 56 far 0 87 0 - 9.1-12.4 HG LEU 118 + QG2 THR 356 far 0 87 0 - 10.0-14.9 Violated in 20 structures by 0.75 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.06 A increased from 4.77 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 52 + QG2 THR 56 OK 90 100 90 100 3.1-5.5 236=68, 2.2/248=60, 2087/2078=51, 400/827=39...(15) QE TYR 52 + QG2 THR 356 OK 45 100 48 94 2.8-6.1 ~44=56, 235/5.3=51, 236=32, 2.2/248=27...(11) Violated in 1 structures by 0.02 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 5.48 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.92: HE22 GLN 64 + QG2 THR 56 OK 92 99 93 100 2.1-5.4 928=99, 1.7/919=90, 923/1765=72, 925/2233=56 HE22 GLN 64 - QG2 THR 356 far 5 99 5 - 5.2-11.1 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.7-9.7 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 7.3-11.4 Violated in 3 structures by 0.09 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 4 assignments used, quality = 0.00: H ILE 100 + QG2 THR 356 far 0 90 0 - 7.0-11.0 QE PHE 47 + QG2 THR 356 far 0 76 0 - 7.8-10.2 QE PHE 47 + QG2 THR 56 far 0 76 0 - 8.4-10.3 H ILE 100 + QG2 THR 56 far 0 90 0 - 8.8-11.2 Violated in 20 structures by 4.07 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 64 + QG2 THR 56 far 6 76 8 - 2.8-4.8 HE21 GLN 64 + QG2 THR 356 far 0 76 0 - 5.0-10.1 Violated in 18 structures by 0.88 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 8 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.7-3.7 4.0=78, 3.0/704=65, 2119/2.1=61, ~112=34...(14) H HIS 51 - QG2 THR 56 far 4 83 5 - 3.1-6.9 H THR 56 - QG2 THR 356 far 0 60 0 - 4.3-9.0 H HIS 51 - QG2 THR 356 far 0 83 0 - 4.4-6.5 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.5-7.5 H ALA 63 - QG2 THR 356 far 0 89 0 - 7.0-9.8 H ALA 117 - QG2 THR 56 far 0 92 0 - 7.0-10.5 H ALA 117 - QG2 THR 356 far 0 92 0 - 8.8-13.9 Violated in 1 structures by 0.00 A. Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 0 out of 8 assignments used, quality = 0.00: HE1 HIS 51 + QG2 THR 356 far 14 78 18 - 4.4-8.1 HE1 HIS 51 + QG2 THR 56 far 10 78 13 - 4.5-7.4 H LEU 62 + QG2 THR 56 far 0 90 0 - 5.4-7.5 H GLN 64 + QG2 THR 56 far 0 99 0 - 5.8-7.5 H LEU 62 + QG2 THR 356 far 0 90 0 - 6.6-9.9 H GLN 64 + QG2 THR 356 far 0 99 0 - 7.8-11.1 H LEU 93 + QG2 THR 356 far 0 100 0 - 7.8-11.9 H LEU 93 + QG2 THR 56 far 0 100 0 - 9.0-11.5 Violated in 19 structures by 0.40 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 4 assignments used, quality = 0.95: H GLU 53 + QG2 THR 56 OK 93 95 100 99 1.4-4.1 2093/2078=64, 4.0/2582=57, 4.0/2081=46, 61/248=37...(10) H GLU 54 + QG2 THR 56 OK 25 100 25 98 4.5-6.7 4.8/2078=54, 4.6/2582=50, 4.6/2081=41, 4.6/812=35...(11) H GLU 53 - QG2 THR 356 poor 19 95 20 - 2.3-6.4 H GLU 54 - QG2 THR 356 far 12 100 13 - 4.4-7.4 Violated in 1 structures by 0.01 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 1.9-3.9 865=96, 862/1767=74, 2250/2236=66, 2245/2231=52...(7) H GLU 60 - QG2 THR 356 far 10 99 10 - 4.4-6.3 Violated in 2 structures by 0.01 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 3 out of 8 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 60 99 63 96 1.4-3.7 1930=37, 3115/8271=29, 2997/3067=23, 8280/3134=19...(35) ?HB3 LEU 73 + QD2 LEU 73 OK 22 39 100 56 1.9-2.9 755/1789=12, 210/211=12, 1915/2.1=8, 283/1341=8...(12) ?HB3 LEU 73 - QD2 LEU 373 far 2 39 5 - 2.8-6.1 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.1-8.0 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 6.9-9.7 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 7.6-10.6 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.9-10.7 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 1.9-2.9 1894=78, 1896/2.1=74, 1911/3.1=68, 1895/2.1=51...(20) QD2 LEU 87 + QD2 LEU 73 OK 80 87 93 99 1.5-3.8 3134=50, ~3115=40, 2.1/3133=39, 3110/2.1=34...(27) QD2 LEU 87 + QD2 LEU 373 OK 59 87 68 100 1.6-4.3 8229/2.1=69, 8223/2.1=53, 8222=47, 2.1/8271=46...(23) ?HB3 LEU 73 - QD2 LEU 373 far 5 100 5 - 2.8-6.1 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.6-9.9 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.4-10.2 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 8.3-11.1 HG LEU 65 - QD2 LEU 373 far 0 99 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.41: ?HB3 LEU 73 + QD2 LEU 73 OK 41 87 100 47 1.9-2.9 191/198=29, 853/2.1=10, 998/5.0=10, 3169/3133=4...(6) ?HB3 LEU 73 - QD2 LEU 373 far 11 87 13 - 2.8-6.1 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 6.7-12.2 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 6.7-12.8 HB3 LEU 62 - QD2 LEU 373 far 0 93 0 - 8.2-12.3 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 3 out of 19 assignments used, quality = 0.88: QB LEU 84 + QD2 LEU 73 OK 56 87 65 99 1.2-4.1 2.3/3067=40, 8247/3.1=34, ~2997=23, 3117/3133=21...(36) QE MET 83 + QD2 LEU 73 OK 52 100 53 100 2.0-4.5 8122/2.1=80, 1635/2.1=71, 1636/3067=38, 2937=36...(23) QB LEU 84 + QD2 LEU 373 OK 44 87 53 97 1.4-3.6 2.3/3067=51, ~8312=37, 3117/8271=26, 3114/8222=19...(27) HB3 ARG 74 - QD2 LEU 73 poor 14 70 20 - 2.6-6.3 HB2 LEU 86 - QD2 LEU 373 far 10 98 10 - 3.2-6.8 HG2 ARG 70 - QD2 LEU 73 far 3 62 5 - 3.4-6.7 HB2 LEU 86 - QD2 LEU 73 far 2 98 3 - 3.6-6.3 HG2 ARG 70 - QD2 LEU 373 far 0 62 0 - 4.2-7.8 QE MET 83 - QD2 LEU 373 far 0 100 0 - 4.6-6.5 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.2-9.4 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 5.4-9.1 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 6.0-8.7 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 6.6-12.2 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 8.0-11.1 HB2 LEU 62 - QD2 LEU 373 far 0 81 0 - 8.2-13.2 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 8.8-12.1 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 8.9-13.4 HB3 GLU 41 - QD2 LEU 373 far 0 75 0 - 9.1-12.7 HB2 LEU 62 - QD2 LEU 73 far 0 81 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 4.20 A increased from 3.36 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.0-4.1 4.1=100 HD2 ARG 70 + QD2 LEU 73 OK 28 99 40 70 1.8-5.2 2601/207=32, 2606/5.0=29, 2570/3067=16, 2570/3133=15...(6) HA LEU 73 - QD2 LEU 373 far 2 100 3 - 4.2-7.8 HD2 ARG 70 - QD2 LEU 373 far 0 99 0 - 5.3-8.5 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.6-11.4 QD ARG 46 - QD2 LEU 373 far 0 79 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.53: HA MET 83 + QD2 LEU 73 OK 53 92 58 100 2.8-4.8 2973=91, 2972/2.1=52, 3.0/2964=42, 3.8/2956=39...(19) HA MET 83 - QD2 LEU 373 far 2 92 3 - 3.9-8.4 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 6.1-9.1 HD3 PRO 40 - QD2 LEU 373 far 0 79 0 - 10.0-13.6 Violated in 4 structures by 0.12 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.50 A increased from 5.23 A): 1 out of 7 assignments used, quality = 0.36: HA LEU 86 + QD2 LEU 73 OK 36 89 40 100 4.8-6.5 2.9/3065=85, 3.0/1786=84, 3.6/1102=79, 4.0/3068=65...(12) HA LEU 86 - QD2 LEU 373 poor 19 89 23 94 4.4-8.0 6.4/8271=47, 6.4/8222=47, 8.5/3067=27, 4.0/3068=27...(10) HA GLU 67 - QD2 LEU 373 far 10 99 10 - 4.8-8.2 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 5.9-9.5 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 6.8-10.0 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 7.7-10.6 HA GLU 76 - QD2 LEU 373 far 0 93 0 - 7.7-11.1 Violated in 14 structures by 0.28 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.63 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.68: H LEU 86 + QD2 LEU 73 OK 68 72 95 100 2.8-4.5 1101=73, 3.9/3065=57, 4.6/1102=49, 382/1784=46...(19) HD1 TRP 72 - QD2 LEU 73 far 17 96 18 - 2.9-6.7 H LEU 86 - QD2 LEU 373 far 0 72 0 - 5.2-7.0 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 6.2-10.0 HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 6.4-8.8 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 5 out of 10 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 73 OK 96 99 98 100 1.8-4.4 198=99, 191/3.1=64, 2.5/207=61, 2.8/1791=44...(24) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 1.5-3.5 2.5/198=76, 2.4/218=61, 207=54, 4.3/211=40...(28) HH2 TRP 72 + QD2 LEU 373 OK 21 64 43 77 2.4-6.3 3090/8222=18, 205/8271=17, 206/2.1=15, 207=12...(14) H TRP 72 + QD2 LEU 73 OK 20 70 30 97 3.7-5.6 4.7/1789=41, 1341=35, 291/5.0=33, 5.7/211=29...(14) HZ2 TRP 72 + QD2 LEU 373 OK 20 99 28 74 3.0-6.6 192/8222=22, ~206=14, 2.5/207=13, 195/2.1=13...(13) H TRP 72 - QD2 LEU 373 far 0 70 0 - 5.1-8.3 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.4-8.1 H GLU 67 - QD2 LEU 373 far 0 87 0 - 5.6-8.4 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.4-9.2 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 7.0-9.0 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 2.3-4.7 1102=100, 1103/2.1=74, 359/1101=64, 4.6/3065=51...(16) H LEU 87 - QD2 LEU 373 far 10 100 10 - 4.8-7.3 H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.67 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 2.6-4.5 4.7=98, 753/3.1=80, 1936/2.1=75, 1928/2.1=67...(26) H LEU 73 - QD2 LEU 373 far 5 99 5 - 4.1-7.3 H ARG 78 - QD2 LEU 73 far 1 59 3 - 4.3-7.7 H ARG 78 - QD2 LEU 373 far 0 59 0 - 7.4-9.5 Violated in 1 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 1.3-4.8 5.0=100 H ARG 74 + QD2 LEU 373 OK 23 99 33 71 3.7-7.0 5.0/1930=28, 1929/2.1=28, 1001=15, 3026/3067=13...(8) H ARG 48 - QD2 LEU 73 far 0 87 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.50 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.86: HE1 TRP 72 + QD2 LEU 73 OK 86 98 88 100 1.7-5.7 262=99, 2.8/198=94, 255/3.1=71, 5.0/207=54...(20) HE1 TRP 72 - QD2 LEU 373 far 12 98 13 - 4.4-8.3 Violated in 2 structures by 0.02 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 6 assignments used, quality = 0.97: H ALA 42 + QB ALA 42 OK 93 100 100 93 2.0-2.2 700=87, 4.6/698=15, 701/5.7=10, ~700=10...(8) H ALA 43 + QB ALA 42 OK 62 78 100 79 2.2-2.9 3.5=46, 4.6/700=18, 1654/4.6=15, 699/2.1=13...(10) H VAL 119 - QB ALA 402 far 0 43 0 - 6.2-9.1 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 7.4-10.9 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 8.3-11.3 H VAL 119 - QB ALA 102 far 0 43 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.77 A increased from 4.01 A): 1 out of 8 assignments used, quality = 0.59: H GLN 101 + QB ALA 102 OK 59 61 98 100 4.0-4.3 457/2.9=84, 5.3=74, 3438/3448=51, 3531/5.6=46...(17) H GLY 127 - QB ALA 402 far 1 52 3 - 4.7-15.2 H GLY 127 - QB ALA 102 far 0 52 0 - 7.7-18.2 H LEU 68 - QB ALA 42 far 0 100 0 - 8.2-10.1 H ALA 116 - QB ALA 402 far 0 67 0 - 8.9-12.3 H LEU 68 - QB ALA 342 far 0 100 0 - 9.2-11.8 H GLN 101 - QB ALA 402 far 0 61 0 - 9.3-12.0 H ALA 116 - QB ALA 102 far 0 67 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.0-2.9 242=97, 230/2.9=52, 3.0/3558=41, 244/5.0=21...(17) H ILE 100 - QB ALA 102 far 0 100 0 - 4.4-5.2 QE PHE 47 - QB ALA 42 far 0 67 0 - 6.7-8.2 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 7.0-9.2 H TRP 72 - QB ALA 42 far 0 47 0 - 7.4-8.7 H ILE 100 - QB ALA 402 far 0 100 0 - 8.6-11.1 H GLU 67 - QB ALA 342 far 0 47 0 - 9.5-11.8 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 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-5.0 H GLY 106 - QB ALA 102 far 0 76 0 - 4.6-6.0 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 11 assignments used, quality = 0.33: HB2 PRO 98 + QB ALA 102 OK 33 81 55 74 2.4-3.5 2.3/3448=56, ~3437=32, ~484=12 HG2 GLN 101 - QB ALA 102 far 12 100 13 - 3.1-5.9 QG GLN 105 - QB ALA 102 far 8 78 10 - 3.4-5.6 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.5-11.7 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.7-12.8 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 8.7-10.0 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 9.0-11.0 HG2 GLN 101 - QB ALA 402 far 0 100 0 - 9.1-12.7 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.2-11.9 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.7-13.8 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 10.0-12.5 Violated in 0 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 12 assignments used, quality = 0.91: QD ARG 46 + QB ALA 42 OK 78 99 90 87 3.0-4.6 694/3.5=52, 1580/4.5=42, 712/6.0=26, 1580/2.1=24 QD ARG 103 + QB ALA 102 OK 59 66 90 99 2.1-6.2 3560/242=77, 3552/3558=73, 6.4=46, 3561/6.2=35...(10) QD ARG 124 - QB ALA 402 far 5 38 13 - 3.8-10.6 QD ARG 124 - QB ALA 102 far 0 38 0 - 6.6-13.7 QD ARG 103 - QB ALA 402 far 0 66 0 - 6.8-12.1 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.9-7.9 HD2 ARG 70 - QB ALA 342 far 0 85 0 - 7.3-9.9 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.3-8.8 HA LEU 73 - QB ALA 42 far 0 96 0 - 7.6-9.8 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.5-12.8 HD3 PRO 97 - QB ALA 402 far 0 61 0 - 8.6-11.5 QD ARG 46 - QB ALA 342 far 0 99 0 - 8.9-15.5 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 10 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 1.9-3.5 3.6=100 HB3 LEU 68 - HD3 ARG 44 poor 19 92 43 49 3.0-6.1 2524/312=22, 6.1/203=11, 6.0/209=8, 1152/1149=7...(8) HG3 ARG 70 - HD3 ARG 344 far 10 100 10 - 2.1-7.6 ?HB3 LEU 73 - HD3 ARG 44 far 7 58 13 - 4.1-7.9 HB3 LEU 68 - HD3 ARG 344 far 5 92 5 - 4.6-10.7 HB2 ARG 44 - HD3 ARG 344 far 0 63 0 - 5.8-12.1 HG3 ARG 70 - HD3 ARG 44 far 0 100 0 - 6.6-10.9 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 8.3-11.4 QB ALA 63 - HD3 ARG 44 far 0 85 0 - 8.7-11.5 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 6 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 11 85 13 - 4.1-7.9 QD2 LEU 65 - HD3 ARG 44 far 4 85 5 - 3.6-8.0 HG2 ARG 44 - HD3 ARG 344 far 2 95 3 - 5.1-10.9 QD2 LEU 65 - HD3 ARG 344 far 0 85 0 - 6.9-10.8 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 7 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.2-3.5 3.6=100 QD1 LEU 73 - HD3 ARG 44 far 12 100 13 - 4.7-7.7 ?HB3 LEU 73 - HD3 ARG 44 far 5 39 13 - 4.1-7.9 QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 5.4-8.2 HB3 ARG 44 - HD3 ARG 344 far 0 92 0 - 5.5-12.4 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 8.0-11.3 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 2 assignments used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 3.0=100 HG3 ARG 44 - HD3 ARG 344 far 2 100 3 - 3.9-10.6 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 8 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD3 ARG 70 - HD3 ARG 344 far 9 60 15 - 2.0-7.1 HD3 ARG 70 - HD3 ARG 44 far 2 60 3 - 4.5-10.7 HD2 ARG 44 - HD3 ARG 344 far 0 97 0 - 5.0-9.5 QD ARG 74 - HD3 ARG 344 far 0 100 0 - 5.7-11.2 HD3 PRO 75 - HD3 ARG 344 far 0 92 0 - 6.5-12.7 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 7.6-11.2 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 2 out of 7 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 OK 40 92 63 70 1.9-4.5 2547/1837=22, 1826/3.0=16, 186/185=15, ~209=11...(10) HB2 CYS 69 - HD2 ARG 344 far 2 92 3 - 3.9-7.5 HD3 ARG 44 - HD2 ARG 344 far 0 99 0 - 5.0-9.5 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 8.5-12.6 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.8-12.8 HG2 MET 83 - HD2 ARG 344 far 0 81 0 - 9.6-14.3 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 10 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.4-3.9 3.6=100 ?HB3 LEU 73 - HD2 ARG 44 far 9 59 15 - 4.0-7.2 HG3 ARG 70 - HD2 ARG 344 far 5 100 5 - 2.2-6.2 HB3 LEU 68 - HD2 ARG 44 far 2 96 3 - 2.8-6.7 HG3 ARG 70 - HD2 ARG 44 far 0 100 0 - 5.2-9.7 HB3 LEU 68 - HD2 ARG 344 far 0 96 0 - 5.2-9.4 HB2 ARG 44 - HD2 ARG 344 far 0 71 0 - 6.3-10.9 QB ALA 63 - HD2 ARG 44 far 0 78 0 - 8.8-11.1 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 9.2-10.4 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 8 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 ARG 44 far 2 42 5 - 4.7-8.8 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 5.7-8.3 HB3 ARG 44 - HB2 ARG 344 far 0 100 0 - 6.2-12.7 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 6.5-10.5 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 8.8-12.4 QD2 LEU 62 - HB2 ARG 344 far 0 95 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QB PRO 40 - HB2 ARG 44 poor 20 100 20 - 3.9-6.6 HB3 TRP 72 - HB2 ARG 44 poor 19 68 35 79 3.5-7.5 5.3/256=37, 2643/3.8=35, 2633/5.8=31, 1827/2.9=13...(6) HA ARG 44 - HB2 ARG 344 far 0 100 0 - 6.3-10.6 HB3 TRP 72 - HB2 ARG 344 far 0 68 0 - 7.5-13.4 QB PRO 40 - HB2 ARG 344 far 0 100 0 - 7.6-13.0 HG2 GLN 64 - HB2 ARG 344 far 0 97 0 - 9.2-12.6 HG2 GLN 64 - HB2 ARG 44 far 0 97 0 - 9.3-14.3 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 8 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.4-3.9 3.6=100 HD3 ARG 70 - HB2 ARG 344 far 5 63 8 - 3.8-7.8 HD3 ARG 70 - HB2 ARG 44 far 2 63 3 - 5.1-11.8 HD2 ARG 44 - HB2 ARG 344 far 0 98 0 - 6.3-10.9 QD ARG 74 - HB2 ARG 344 far 0 100 0 - 8.2-12.0 HD3 PRO 75 - HB2 ARG 344 far 0 93 0 - 8.3-14.9 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 8.8-12.6 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 9.4-12.8 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 4 assignments used, quality = 0.98: HB3 PHE 47 + HA ARG 44 OK 98 100 100 98 1.9-4.5 4.1/1846=53, 4.1/745=52, 1.8/1810=49, 4.4/1843=46...(11) HD3 ARG 66 - HA ARG 344 far 12 99 13 - 2.3-9.9 HB3 PHE 47 - HA ARG 344 far 0 100 0 - 6.1-10.4 HD3 ARG 66 - HA ARG 44 far 0 99 0 - 8.0-11.7 Violated in 1 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 5.50 A increased from 4.70 A): 2 out of 5 assignments used, quality = 0.90: HB2 PHE 47 + HA ARG 44 OK 84 99 85 100 1.9-5.6 1.8/1809=90, 674/1846=66, 4.1/745=60, 4.4/1843=54...(8) QD ARG 46 + HA ARG 44 OK 38 71 55 97 4.0-6.0 5.3/663=55, 712/3.0=46, 5.8/1846=46, 7.7/1809=31...(9) HB2 PHE 47 - HA ARG 344 far 0 99 0 - 6.2-11.1 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.1-9.7 QD ARG 46 - HA ARG 344 far 0 71 0 - 9.7-14.2 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 6 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 poor 18 89 35 59 3.6-6.5 1152/3.0=22, ~2497=13, 1823/2.9=10, ~2507=9...(9) HB2 ARG 44 - HB3 ARG 344 far 0 100 0 - 6.2-12.7 HB3 LEU 68 - HB3 ARG 344 far 0 89 0 - 6.5-9.4 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 7 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.6-3.0 3.0=100 QB PRO 40 - HB3 ARG 44 poor 20 100 30 66 4.0-7.6 1567/226=56, 695/7.0=10, 251/261=7, 1827/2.9=4 HB3 TRP 72 - HB3 ARG 44 poor 14 68 20 - 3.1-7.0 HA ARG 44 - HB3 ARG 344 far 0 100 0 - 6.3-11.2 QB PRO 40 - HB3 ARG 344 far 0 100 0 - 7.7-13.5 HB3 TRP 72 - HB3 ARG 344 far 0 68 0 - 8.0-13.6 HG2 GLN 64 - HB3 ARG 344 far 0 97 0 - 9.4-13.3 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 7 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.2-3.5 3.6=100 HB2 CYS 69 - HB3 ARG 44 poor 18 92 33 61 4.3-7.0 1826/2.9=26, 1804/3.6=24, 1831/2.9=11, 652/5.0=9...(6) HD3 ARG 44 - HB3 ARG 344 far 2 99 3 - 5.5-12.4 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 6.8-10.4 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 8.0-13.5 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.8-12.0 HB3 PHE 50 - HB3 ARG 344 far 0 100 0 - 9.7-16.0 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 ARG 44 - HB3 ARG 344 far 0 100 0 - 6.6-12.3 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 6 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 5 99 5 - 4.7-9.2 HG2 ARG 44 - HD2 ARG 344 far 2 100 3 - 4.5-9.9 ?HB3 LEU 73 - HD2 ARG 344 far 2 84 3 - 5.1-8.9 QD2 LEU 65 - HD2 ARG 344 far 0 99 0 - 6.7-10.3 Violated in 0 structures by 0.00 A. Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.99: HG3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 2.2-2.6 3.0=100 HG3 ARG 44 - HD2 ARG 344 far 5 99 5 - 4.5-9.7 Violated in 0 structures by 0.00 A. Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 0 out of 13 assignments used, quality = 0.00: HG2 ARG 70 + HD2 ARG 344 far 5 100 5 - 3.9-6.7 ?HB3 LEU 73 + HD2 ARG 44 far 4 29 15 - 4.0-7.2 QB LEU 84 + HD2 ARG 44 far 0 97 0 - 4.6-9.8 HB2 LEU 86 + HD2 ARG 344 far 0 85 0 - 4.8-11.5 HG2 ARG 70 + HD2 ARG 44 far 0 100 0 - 5.0-8.9 QB LEU 84 + HD2 ARG 344 far 0 97 0 - 6.5-11.3 HB2 LEU 86 + HD2 ARG 44 far 0 85 0 - 6.7-11.7 QE MET 83 + HD2 ARG 44 far 0 63 0 - 7.3-9.7 HB2 LEU 45 + HD2 ARG 44 far 0 97 0 - 7.7-8.9 HB2 LEU 62 + HD2 ARG 44 far 0 99 0 - 8.6-14.6 QE MET 83 + HD2 ARG 344 far 0 63 0 - 9.4-11.7 HG LEU 89 + HD2 ARG 44 far 0 93 0 - 9.9-13.7 Violated in 13 structures by 0.35 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.29: QB ARG 70 + HD2 ARG 344 OK 29 100 50 59 1.4-4.1 ~2598=26, ~2600=26, 2583=16, ~651=7 QB ARG 70 - HD2 ARG 44 far 2 100 3 - 2.7-6.8 QG PRO 75 - HD2 ARG 44 far 0 97 0 - 6.3-10.4 QB GLU 76 - HD2 ARG 44 far 0 93 0 - 6.4-12.4 QG PRO 75 - HD2 ARG 344 far 0 97 0 - 6.7-11.7 Violated in 0 structures by 0.00 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 1 out of 5 assignments used, quality = 0.21: HG3 GLU 67 + HD3 ARG 344 OK 21 87 45 55 1.9-5.9 653/2.9=49, 2452/5.3=7, 2468/1833=4 HG3 GLU 67 - HD3 ARG 44 far 4 87 5 - 3.2-8.9 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 7.1-11.3 HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 7.9-11.6 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 9.3-13.1 Violated in 3 structures by 0.07 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 8 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 13 73 18 - 5.2-8.5 ?HB3 LEU 73 - HG3 ARG 44 poor 10 43 23 - 4.6-8.6 QD1 LEU 73 - HG3 ARG 344 far 4 73 5 - 5.2-9.6 HB3 ARG 44 - HG3 ARG 344 far 0 97 0 - 6.6-12.3 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 8.0-12.3 QD2 LEU 62 - HG3 ARG 344 far 0 85 0 - 9.6-11.9 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 6 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HG3 ARG 44 far 6 85 8 - 4.6-8.6 QD2 LEU 65 - HG3 ARG 44 far 2 95 3 - 4.4-10.0 HG2 ARG 44 - HG3 ARG 344 far 0 99 0 - 4.9-11.2 QD2 LEU 65 - HG3 ARG 344 far 0 95 0 - 6.6-10.8 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HB3 LEU 68 + HG3 ARG 44 OK 23 89 50 52 2.6-6.5 1152/4.0=23, 6.0/1826=14, 1811/2.9=12, 800/7.0=7...(6) ?HB3 LEU 73 - HG3 ARG 44 poor 13 63 20 - 4.6-8.6 HB3 LEU 68 - HG3 ARG 344 far 7 89 8 - 4.8-9.0 HB2 ARG 44 - HG3 ARG 344 far 2 100 3 - 5.2-11.1 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.50 A increased from 5.22 A): 1 out of 12 assignments used, quality = 0.78: QB ALA 43 + HG3 ARG 44 OK 78 85 93 99 3.1-5.6 3.6/707=74, 1825/2.9=71, 6.6=59, 258/263=34...(8) ?HB3 LEU 73 - HG3 ARG 44 poor 11 50 23 - 4.6-8.6 QG ARG 66 - HG3 ARG 44 far 10 100 10 - 4.7-8.5 QG ARG 48 - HG3 ARG 44 far 9 63 15 - 3.4-9.1 QG ARG 48 - HG3 ARG 344 far 5 63 8 - 5.0-10.7 QG ARG 74 - HG3 ARG 44 far 2 100 3 - 5.7-11.2 QG ARG 66 - HG3 ARG 344 lone 0 100 30 1 3.5-8.0 HG LEU 45 - HG3 ARG 44 far 0 71 0 - 5.9-9.2 QB ALA 43 - HG3 ARG 344 far 0 85 0 - 5.9-10.2 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 7.3-10.2 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 7.8-13.7 Violated in 5 structures by 0.10 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 12 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.8-5.0 716/3.8=81, 1651/226=67, 5.8=65, 1824/2.9=54...(9) HG LEU 45 - HB3 ARG 44 far 17 95 18 - 3.8-7.2 QG ARG 48 - HB3 ARG 44 far 11 90 13 - 4.4-7.7 ?HB3 LEU 73 - HB3 ARG 44 far 1 48 3 - 5.3-8.3 QG ARG 66 - HB3 ARG 344 far 0 97 0 - 5.6-10.2 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 6.5-10.1 QG ARG 48 - HB3 ARG 344 far 0 90 0 - 6.8-12.7 QB ALA 43 - HB3 ARG 344 far 0 99 0 - 6.9-10.6 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.6-11.3 QG ARG 74 - HB3 ARG 344 far 0 90 0 - 7.8-11.9 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.3-2.9 3.0=100 HB2 CYS 69 + HG3 ARG 44 OK 52 92 78 74 3.0-5.8 186/199=28, 1804/3.0=24, ~203=12, ~209=11...(9) HD3 ARG 44 - HG3 ARG 344 far 5 99 5 - 3.9-10.6 HB2 CYS 69 - HG3 ARG 344 far 5 92 5 - 4.9-7.6 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.9-12.2 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 2 out of 8 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-3.6 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 24 68 43 83 2.1-6.5 5.3/263=38, 6.5/199=34, 2643/4.9=28, 2633/6.6=24...(7) QB PRO 40 - HG3 ARG 44 poor 9 100 25 35 3.6-7.1 251/263=16, 1812/2.9=11, 695/7.7=9, 1830/1.8=5 QB PRO 40 - HG3 ARG 344 far 0 100 0 - 5.8-13.1 HA ARG 44 - HG3 ARG 344 far 0 100 0 - 6.0-10.1 HB3 TRP 72 - HG3 ARG 344 far 0 68 0 - 7.3-12.0 HG2 GLN 64 - HG3 ARG 344 far 0 97 0 - 8.7-12.4 HG2 GLN 64 - HG3 ARG 44 far 0 97 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 8 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.6 3.0=100 HD3 ARG 70 - HG3 ARG 344 far 12 78 15 - 1.6-6.8 HD2 ARG 44 - HG3 ARG 344 far 5 100 5 - 4.5-9.7 HD3 ARG 70 - HG3 ARG 44 far 2 78 3 - 2.7-10.9 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 6.7-12.5 QD ARG 74 - HG3 ARG 344 far 0 98 0 - 7.7-11.3 HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 8.0-12.9 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 8.5-11.2 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 2 assignments used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 44 - HG2 ARG 344 far 2 100 3 - 4.9-11.2 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 8 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.1-3.6 4.0=100 HB3 TRP 72 - HG2 ARG 44 poor 15 68 38 59 3.3-7.3 2643/4.9=27, 2633/6.6=23, 1827/1.8=14, 1807/2.9=10 QB PRO 40 - HG2 ARG 44 poor 7 100 30 23 2.8-7.2 1812/2.9=11, 695/7.7=8, 1827/1.8=5 QB PRO 40 - HG2 ARG 344 far 0 100 0 - 5.3-13.2 HA ARG 44 - HG2 ARG 344 far 0 100 0 - 6.3-11.0 HB3 TRP 72 - HG2 ARG 344 far 0 68 0 - 6.6-13.6 HG2 GLN 64 - HG2 ARG 44 far 0 97 0 - 8.1-13.2 HG2 GLN 64 - HG2 ARG 344 far 0 97 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 7 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 poor 13 98 25 55 2.9-6.2 1826/1.8=17, 1804/3.0=16, 2547/303=10, ~209=7...(8) HD3 ARG 44 - HG2 ARG 344 far 0 100 0 - 5.1-10.9 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 6.1-8.6 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 8.2-12.3 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 9.5-14.1 HB3 PHE 50 - HG2 ARG 344 far 0 100 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.68: HD1 TRP 72 + HD3 ARG 44 OK 56 68 83 100 1.7-4.6 2.6/1836=76, 648/2.9=72, 226/3.6=57, ~263=46...(9) HZ PHE 47 + HD3 ARG 44 OK 28 76 48 78 2.9-6.3 2.2/312=51, 1842/1149=25, ~1838=16, ~319=15 HD1 TRP 72 - HD3 ARG 344 far 3 68 5 - 3.9-11.1 H LEU 86 - HD3 ARG 44 far 0 95 0 - 6.0-10.2 HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 6.5-9.0 H LEU 86 - HD3 ARG 344 far 0 95 0 - 8.6-11.2 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): 3 out of 8 assignments used, quality = 0.94: HZ2 TRP 72 + HD3 ARG 44 OK 82 87 95 100 2.7-5.0 185/1.8=82, 199/3.0=76, 2.8/1836=73, ~263=44...(12) QE PHE 47 + HD3 ARG 44 OK 45 93 50 96 1.7-4.3 ~1837=61, 312=49, 1843/1149=27, 2.2/1832=26...(11) HH2 TRP 72 + HD3 ARG 44 OK 34 92 38 99 0.8-7.2 ~185=67, ~199=58, 5.0/1836=52, 184/1.8=43...(9) H GLU 67 - HD3 ARG 44 far 17 100 18 - 4.1-7.2 H GLU 67 - HD3 ARG 344 poor 15 100 28 56 4.2-7.1 2468/1820=54, 1838/1.8=1, 1843/1149=1 QE PHE 47 - HD3 ARG 344 far 5 93 5 - 5.1-8.3 HZ2 TRP 72 - HD3 ARG 344 lone 2 87 33 5 4.1-6.6 188/209=2, 185/1.8=1 HH2 TRP 72 - HD3 ARG 344 far 0 92 0 - 5.9-7.4 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 2 assignments used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 2.8-5.0 715/3.6=84, 3.0/1149=83, 5.8=79, 709/3.0=56...(12) H ARG 44 - HD3 ARG 344 far 0 71 0 - 7.0-12.7 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 4 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HE ARG 44 - HD3 ARG 344 far 2 100 3 - 4.1-8.4 H LEU 65 - HD3 ARG 44 far 2 100 3 - 4.9-8.9 H LEU 65 - HD3 ARG 344 far 0 100 0 - 7.8-10.6 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 2 assignments used, quality = 0.89: HE1 TRP 72 + HD3 ARG 44 OK 89 97 93 100 2.2-5.0 263/3.0=66, 256/3.6=62, ~185=61, ~199=52...(13) HE1 TRP 72 - HD3 ARG 344 far 7 97 8 - 2.5-8.5 Violated in 5 structures by 0.11 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.55: QD PHE 47 + HD2 ARG 44 OK 55 99 68 83 2.9-5.5 ~312=43, 303/3.0=25, 103/7.5=21, 2.2/1838=20...(7) QD PHE 47 - HD2 ARG 344 far 2 99 3 - 5.0-9.4 Violated in 1 structures by 0.00 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 3 out of 8 assignments used, quality = 0.96: HZ2 TRP 72 + HD2 ARG 44 OK 86 87 100 99 1.9-5.1 185=71, 199/3.0=70, ~1836=49, ~263=38...(11) HH2 TRP 72 + HD2 ARG 44 OK 44 92 50 96 1.5-6.4 2.5/185=66, ~199=51, 184=35, ~186=28...(7) QE PHE 47 + HD2 ARG 44 OK 42 93 48 94 2.7-5.6 2.2/1837=68, 312/1.8=49, 1843/5.2=21, 319/3.0=19...(8) HH2 TRP 72 - HD2 ARG 344 poor 18 92 20 - 4.7-6.2 H GLU 67 - HD2 ARG 44 far 12 100 13 - 3.9-7.8 QE PHE 47 - HD2 ARG 344 far 5 93 5 - 5.0-8.2 H GLU 67 - HD2 ARG 344 lone 3 100 35 8 4.4-6.7 1833/1.8=6 HZ2 TRP 72 - HD2 ARG 344 lone 1 87 45 3 3.4-5.6 185=1 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 6 assignments used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.3 2.9=100 H ARG 66 - HD2 ARG 44 far 11 60 18 - 4.3-7.4 HE ARG 44 - HD2 ARG 344 far 9 93 10 - 2.5-7.4 H LEU 65 - HD2 ARG 44 far 2 87 3 - 5.5-9.1 H ARG 66 - HD2 ARG 344 far 0 60 0 - 7.0-8.6 H LEU 65 - HD2 ARG 344 far 0 87 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 1 out of 5 assignments used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.7-4.1 4.6=100 H GLN 64 - HB2 ARG 344 far 0 100 0 - 7.9-12.4 H GLN 64 - HB2 ARG 44 far 0 100 0 - 8.3-12.2 H LEU 93 - HB2 ARG 44 far 0 98 0 - 8.7-12.6 H LEU 45 - HB2 ARG 344 far 0 93 0 - 9.2-14.0 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 2 assignments used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.5 3.8=100 H ARG 44 - HB2 ARG 344 far 0 99 0 - 8.7-12.6 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 2 out of 5 assignments used, quality = 0.73: HD1 TRP 72 + HA ARG 44 OK 54 87 63 100 3.9-8.6 54/3.0=74, 226/3.0=74, 223/4.8=62, ~256=42...(8) HZ PHE 47 + HA ARG 44 OK 41 92 48 94 4.3-7.9 2.2/1843=67, 5.8/1809=43, 5.8/1810=27, 8.2/1846=23...(7) HD1 TRP 72 - HA ARG 344 far 2 87 3 - 5.4-11.8 HZ PHE 47 - HA ARG 344 far 0 92 0 - 8.3-11.6 H LEU 86 - HA ARG 44 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 1 out of 8 assignments used, quality = 0.67: QE PHE 47 + HA ARG 44 OK 67 97 70 98 3.2-6.5 4.4/1809=62, 6.5/1846=39, 6.3/745=39, 4.4/1810=39...(9) H GLU 67 - HA ARG 44 far 6 60 10 - 4.1-7.8 HZ2 TRP 72 - HA ARG 44 far 5 99 5 - 5.0-7.8 H GLU 67 - HA ARG 344 lone 3 60 45 11 3.7-6.4 5.2/2452=7, 1833/5.3=2 H TRP 72 - HA ARG 44 far 2 95 3 - 5.7-7.9 QE PHE 47 - HA ARG 344 far 0 97 0 - 6.6-10.1 HZ2 TRP 72 - HA ARG 344 far 0 99 0 - 6.6-8.8 H TRP 72 - HA ARG 344 far 0 95 0 - 9.7-12.8 Violated in 1 structures by 0.05 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.3-3.6 3.6=100 H GLN 64 - HA ARG 344 far 0 100 0 - 8.0-10.0 H LEU 45 - HA ARG 344 far 0 93 0 - 8.5-13.6 H GLN 64 - HA ARG 44 far 0 100 0 - 9.2-11.8 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 2 assignments used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 H ARG 44 - HA ARG 344 far 0 89 0 - 8.4-13.1 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 2 assignments used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 2.8-4.4 676=76, 397/663=73, 4.1/1809=62, 132/745=60...(14) H PHE 47 - HA ARG 344 far 0 100 0 - 8.3-12.8 Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.0-4.1 663=99, 126/3.6=92, 127/3.0=83, 397/1846=64...(20) H ARG 46 - HA ARG 344 far 0 99 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 6 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 4.6=100 H LEU 45 - HB3 ARG 344 far 0 100 0 - 8.9-14.7 H GLN 64 - HB3 ARG 344 far 0 76 0 - 8.9-12.2 H GLN 64 - HB3 ARG 44 far 0 76 0 - 9.0-12.5 H LEU 93 - HB3 ARG 44 far 0 63 0 - 9.6-13.1 H LEU 62 - HB3 ARG 44 far 0 93 0 - 9.8-14.9 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 2 assignments used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.3 3.8=100 H ARG 44 - HB3 ARG 344 far 0 100 0 - 8.9-13.5 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 3.5-5.2 4.8=100 H GLN 64 - HG2 ARG 44 far 0 92 0 - 7.3-12.1 H LEU 45 - HG2 ARG 344 far 0 100 0 - 8.3-14.5 H GLN 64 - HG2 ARG 344 far 0 92 0 - 8.6-12.7 H LEU 93 - HG2 ARG 44 far 0 83 0 - 8.9-15.3 H LEU 62 - HG2 ARG 44 far 0 99 0 - 9.6-16.1 Violated in 1 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 5.50 A increased from 4.76 A): 1 out of 13 assignments used, quality = 0.95: QD PHE 92 + HA LEU 62 OK 95 100 95 100 1.5-5.4 2760/8202=66, 2308/779=62, 2395/2368=51, ~187=50...(16) QD PHE 92 - HA LEU 362 far 12 100 13 - 4.0-7.0 HZ PHE 92 - HA LEU 62 far 9 63 15 - 4.8-8.9 H LEU 96 - HA LEU 62 far 2 92 3 - 5.2-9.5 H PHE 50 - HA LEU 45 far 0 52 0 - 6.0-7.8 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 6.1-9.6 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.5-10.1 H LEU 96 - HA LEU 362 far 0 92 0 - 7.4-10.3 H PHE 50 - HA LEU 62 far 0 71 0 - 7.4-9.9 HZ PHE 92 - HA LEU 362 far 0 63 0 - 8.1-11.3 H PHE 50 - HA LEU 362 far 0 71 0 - 8.2-11.8 QD PHE 92 - HA LEU 45 far 0 83 0 - 8.8-11.4 H PHE 50 - HA LEU 345 far 0 52 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 6 assignments used, quality = 0.98: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.3-4.6 291/3.6=78, 315/3.0=74, 6.3=64, 1341/4.1=57...(9) HZ2 TRP 72 + HA LEU 73 OK 47 99 48 100 5.0-6.7 191/2.9=90, 198/4.1=78, ~255=46, 1935/4.3=34...(14) HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 5.9-8.9 H TRP 72 - HA LEU 373 far 0 96 0 - 5.9-9.4 H GLU 67 - HA LEU 373 far 0 57 0 - 8.9-12.6 QE PHE 47 - HA LEU 73 far 0 97 0 - 8.9-11.2 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 2.5-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 5.9-9.3 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 3.1-3.6 3.6=100 H ARG 74 - HA LEU 373 poor 20 99 20 - 4.0-7.1 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 2.7-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.75: H GLY 121 + HA LEU 118 OK 75 78 100 96 2.8-3.6 619=77, 3907/3.0=24, 3909/3.0=24, 1320/4.5=23...(8) H VAL 104 - HA LEU 118 far 0 78 0 - 5.8-8.2 H GLY 128 - HA LEU 118 far 0 100 0 - 6.2-20.0 H ALA 115 - HA LEU 118 far 0 100 0 - 6.3-7.7 H VAL 104 - HA LEU 418 far 0 78 0 - 6.5-10.5 H ALA 115 - HA LEU 418 far 0 100 0 - 9.3-12.9 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 2 assignments used, quality = 0.85: HE22 GLN 91 + HA GLN 91 OK 85 100 85 100 2.8-5.2 5.5=94, 1.7/1859=87, 446/1860=39, ~1155=38...(7) HE22 GLN 91 - HA GLN 391 far 7 100 8 - 3.7-10.6 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 6 assignments used, quality = 0.73: HE21 GLN 91 + HA GLN 91 OK 73 81 93 98 2.3-5.1 5.5=81, 1.7/1858=75, ~1155=34, 6.7/427=19...(9) HE21 GLN 91 - HA GLN 391 far 10 81 13 - 3.4-9.7 HE22 GLN 101 - HA GLN 391 far 6 83 8 - 4.5-9.5 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 6.0-10.1 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.8-9.0 HE22 GLN 105 - HA GLN 391 far 0 100 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.50 A increased from 5.16 A): 1 out of 5 assignments used, quality = 0.44: H ALA 95 + HA GLN 91 OK 44 100 45 99 5.0-6.4 426/3.6=64, 3.4/3220=64, 3241/5.4=55, 431/1861=46...(10) H ALA 95 - HA GLN 391 far 5 100 5 - 4.1-10.6 HE21 GLN 101 - HA GLN 391 far 2 100 3 - 4.9-9.9 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.7-10.6 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 8.0-13.4 Violated in 12 structures by 0.20 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 5.04 A increased from 4.24 A): 2 out of 7 assignments used, quality = 0.94: H GLY 94 + HA GLN 91 OK 87 100 88 100 3.6-5.7 430/3.6=66, 2.9/3220=60, 431/1860=57, 435/5.4=55...(11) H GLU 90 + HA GLN 91 OK 54 63 90 96 4.5-5.4 403/3.0=56, 6.4=50, ~1157=45, 406/3.6=38...(6) H GLY 94 - HA GLN 391 far 8 100 8 - 4.1-9.9 H GLU 90 - HA GLN 391 far 5 63 8 - 4.0-7.9 H ALA 61 - HA GLN 391 far 2 93 3 - 5.2-9.9 H ALA 117 - HA GLN 391 far 0 92 0 - 8.0-11.5 H ALA 61 - HA GLN 91 far 0 93 0 - 9.6-11.6 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 5 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.9-2.9 3.0=100 H GLN 91 - HA GLN 391 far 7 93 8 - 3.8-8.0 H ALA 115 - HA GLN 391 far 0 92 0 - 5.6-9.1 H VAL 119 - HA GLN 391 far 0 60 0 - 8.3-12.1 H ALA 115 - HA GLN 91 far 0 92 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.50 A increased from 5.27 A): 1 out of 7 assignments used, quality = 0.76: H LEU 93 + HA GLN 91 OK 76 92 83 100 4.0-5.3 421/3.6=79, 444/5.9=54, 6.9=51, 5.9/3220=41...(13) H LEU 62 - HA GLN 391 poor 18 100 30 59 3.7-8.0 887/3219=41, 3.0/3220=10, 186/6.1=10, 3242/5.4=6...(7) H LEU 93 - HA GLN 391 poor 15 92 43 39 3.1-8.3 440/6.1=8, 4.6/108=7, 444/385=6, 4.7/685=6...(10) H GLN 64 - HA GLN 391 far 2 97 3 - 3.7-8.9 H LEU 45 - HA GLN 91 far 0 99 0 - 6.0-9.1 H GLN 64 - HA GLN 91 far 0 97 0 - 7.8-10.9 H LEU 62 - HA GLN 91 far 0 100 0 - 8.3-9.8 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 6 assignments used, quality = 0.93: QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.0-3.9 3289/881=66, 148/3261=55, 440/2.9=49, 3284/389=44...(18) H LEU 96 - HA LEU 93 poor 20 100 20 - 3.3-6.0 QD PHE 92 - HA LEU 393 far 7 93 8 - 3.4-7.8 HE22 GLN 59 - HA LEU 393 lone 3 87 33 10 2.8-7.6 ~439=5, 1.7/1865=3, 3289/881=2 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 4.9-8.7 H LEU 96 - HA LEU 393 far 0 100 0 - 5.8-9.4 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 9 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 97 100 98 100 3.0-5.3 431/3.6=89, 3241/5.3=48, 6.6=46, 439/2.9=40...(19) HE21 GLN 101 + HA LEU 93 OK 84 100 88 96 1.8-4.3 1201/3261=45, 455=44, 1.7/456=33, 1199/2.9=31...(11) HE21 GLN 59 - HA LEU 393 poor 9 100 40 22 3.0-8.6 439/3.0=8, 3291/881=6, 3355/3332=5, 1.7/1864=3 HE21 GLN 59 - HA LEU 93 far 5 100 5 - 5.1-9.9 H ALA 95 - HA LEU 393 far 5 100 5 - 4.7-8.7 HE21 GLN 101 - HA LEU 393 far 2 100 3 - 5.2-9.9 H GLY 57 - HA LEU 393 far 0 100 0 - 7.8-14.2 H LEU 122 - HA LEU 393 far 0 68 0 - 9.7-13.3 H LEU 122 - HA LEU 93 far 0 68 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 2.5-3.5 3.6=100 H ALA 117 - HA LEU 393 poor 11 100 38 30 2.8-6.7 1293/2.9=10, 3298/3.7=10, 3292/881=6, 3283/2.9=5...(6) H GLY 94 - HA LEU 393 far 7 96 8 - 3.5-10.0 H ALA 61 - HA LEU 393 far 7 68 10 - 4.8-10.1 H ALA 117 - HA LEU 93 far 2 100 3 - 4.4-10.1 H GLU 90 - HA LEU 93 far 0 90 0 - 7.2-9.7 H ALA 61 - HA LEU 93 far 0 68 0 - 7.3-10.3 H GLU 90 - HA LEU 393 far 0 90 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 H LEU 62 - HA LEU 393 far 0 96 0 - 4.7-8.8 H LEU 93 - HA LEU 393 far 0 100 0 - 5.8-12.3 H LEU 62 - HA LEU 93 far 0 96 0 - 6.5-9.8 H GLN 64 - HA LEU 393 far 0 100 0 - 8.5-12.7 H GLN 64 - HA LEU 93 far 0 100 0 - 9.1-12.4 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 2 assignments used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.0-6.8 HA GLU 90 + HB3 LEU 45 far 0 96 0 - 5.6-10.2 Violated in 20 structures by 1.82 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.3-4.2 665/1.8=87, 4.6=86, 125/1870=63, 671/3.1=58...(15) H LEU 87 - HB3 LEU 45 far 0 96 0 - 8.9-12.3 H ARG 46 - HB3 LEU 345 far 0 93 0 - 9.5-18.4 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 2 assignments used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.1-3.5 4.0=87, 685/1.8=86, 686/3.0=68, 4.4/1942=52...(13) H LEU 93 - HB3 LEU 45 far 0 92 0 - 9.3-11.6 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 8 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.0-2.9 883=99, 885/1.8=62, 176/899=48, 884/3.0=34...(13) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.8 685=91, 687/1.8=63, 686/3.0=51, 125/665=37...(15) H LEU 93 - HB2 LEU 362 far 2 98 3 - 2.4-7.0 H LEU 62 - HB2 LEU 362 far 0 99 0 - 4.1-7.2 H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.5-5.7 H LEU 93 - HB2 LEU 62 far 0 98 0 - 5.7-7.8 H GLN 64 - HB2 LEU 362 far 0 100 0 - 6.9-11.2 H LEU 93 - HB2 LEU 45 far 0 98 0 - 9.9-12.6 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 4 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.2-3.4 665=91, 1869/1.8=70, 125/685=64, 671/3.1=52...(16) H LEU 87 - HB2 LEU 362 far 0 95 0 - 6.3-12.5 H LEU 87 - HB2 LEU 62 far 0 95 0 - 8.6-12.5 H LEU 87 - HB2 LEU 45 far 0 96 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 1 out of 10 assignments used, quality = 0.27: HA PRO 112 + HB3 LEU 62 OK 27 76 38 96 3.2-5.9 3746/3.1=40, 3745/3.1=24, ~3751=23, ~3752=23...(19) HA GLN 59 - HB3 LEU 62 poor 20 100 20 - 3.2-5.5 HA GLN 91 - HB3 LEU 362 poor 19 95 20 - 2.7-7.3 HA LEU 89 - HB3 LEU 62 far 4 81 5 - 4.0-6.4 HA LEU 89 - HB3 LEU 362 far 2 81 3 - 4.2-8.1 HA GLN 59 - HB3 LEU 362 far 0 100 0 - 5.2-8.6 HA PRO 112 - HB3 LEU 362 far 0 76 0 - 6.1-8.6 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.6-10.7 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 8.1-10.8 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 9.7-13.3 Violated in 20 structures by 2.71 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 5.06 A increased from 4.05 A): 4 out of 15 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 97 100 98 100 1.5-3.8 2198=99, 2.9/838=71, 877/883=57, 2196/3.1=54...(16) HA ARG 46 + HB2 LEU 45 OK 64 73 88 100 4.1-5.3 2.9/665=85, ~667=57, ~1869=57, 5.8/685=50...(13) HA PRO 112 + HB2 LEU 62 OK 38 76 50 100 3.3-6.7 1873/1.8=97, 3746/3.1=59, ~3751=38, ~3752=38...(18) HA GLN 59 + HB2 LEU 362 OK 25 100 28 89 4.2-8.0 ~8218=43, 2196/3.1=29, 2195/3.1=26, 2215/883=22...(13) HA GLN 91 - HB2 LEU 362 poor 12 95 33 39 2.9-7.5 ~2312=20, 1863/883=9, 3220/2.9=8, ~1155=8 HA LEU 89 - HB2 LEU 362 far 10 81 13 - 4.2-9.3 HA LEU 89 - HB2 LEU 62 far 4 81 5 - 5.1-7.4 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 5.6-8.3 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 6.2-8.3 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.1-10.6 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 7.3-10.7 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 8.2-11.1 HA GLN 71 - HB2 LEU 45 far 0 78 0 - 9.0-13.0 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 9.3-13.0 HA ARG 46 - HB2 LEU 345 far 0 73 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 0 78 0 - 4.6-6.0 HA GLU 90 + HB2 LEU 362 far 0 95 0 - 4.7-10.0 HA GLU 90 + HB2 LEU 45 far 0 96 0 - 6.4-10.5 HA GLU 90 + HB2 LEU 62 far 0 95 0 - 8.8-11.4 Violated in 20 structures by 1.06 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 3.2-3.7 4.0=90, 883/1.8=87, 176/901=57, 2300/3.0=44...(13) H LEU 93 - HB3 LEU 362 far 7 100 8 - 3.5-6.9 H LEU 62 - HB3 LEU 362 far 2 96 3 - 3.9-7.7 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.4-6.3 H LEU 93 - HB3 LEU 62 far 0 100 0 - 5.8-8.4 H GLN 64 - HB3 LEU 362 far 0 100 0 - 6.5-11.3 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 9 assignments used, quality = 0.88: H ALA 63 + HB2 LEU 62 OK 88 97 90 100 2.2-3.3 899=96, 901/1.8=86, 176/883=72, 904/3.1=39...(9) H GLU 90 - HB2 LEU 362 poor 20 98 20 - 3.3-9.4 H ALA 117 - HB2 LEU 62 far 0 78 0 - 5.0-7.1 H ALA 63 - HB2 LEU 362 far 0 97 0 - 6.4-9.6 H HIS 51 - HB2 LEU 362 far 0 95 0 - 6.8-12.3 H GLU 90 - HB2 LEU 62 far 0 98 0 - 7.1-9.9 H GLU 90 - HB2 LEU 45 far 0 98 0 - 7.2-10.4 H HIS 51 - HB2 LEU 62 far 0 95 0 - 7.7-11.1 H ALA 117 - HB2 LEU 362 far 0 78 0 - 9.7-12.7 Violated in 11 structures by 0.13 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 = 0.87: HA VAL 119 + HB3 LEU 122 OK 87 99 88 100 3.8-6.0 4006/4013=96, 1882/1.8=95, 4002/3.0=84, 616/1327=75...(6) Violated in 7 structures by 0.14 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 3.0-4.4 4.6=94, 1884/1.8=77, 593/1327=72, 5.1/4013=53...(16) H LEU 118 - HB3 LEU 122 far 0 93 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.94: HA VAL 119 + HB2 LEU 122 OK 94 99 95 99 2.3-4.9 4006/3.1=82, 4002/3.0=67, 616/1326=63, 1879/1.8=60 Violated in 5 structures by 0.05 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 2.0-4.4 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 - 6.4-8.4 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 4 assignments used, quality = 0.99: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.3-5.4 617/3986=88, 1319=87, 1318/3.0=78, 621/1882=63...(10) H VAL 104 + HB2 LEU 122 OK 54 98 85 65 3.7-6.2 726/3.1=30, 4.7/568=25, 4.7/448=18, ~452=17 H GLY 128 - HB2 LEU 122 far 4 89 5 - 5.3-16.2 H ALA 115 - HB2 LEU 122 far 0 97 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 5.35 A increased from 4.51 A): 1 out of 9 assignments used, quality = 0.94: HA LEU 86 + HB3 LEU 89 OK 94 100 95 99 2.4-5.0 1888/1.8=87, 3088/1131=75, 3087/4.6=52, 3046=29...(7) HA GLU 67 -?HB3 LEU 373 far 2 31 5 - 4.7-9.2 HA LEU 86 - HB3 LEU 389 lone 0 100 28 1 3.6-7.9 Violated in 0 structures by 0.00 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.46: HA LEU 86 + HB2 LEU 89 OK 46 97 55 86 2.3-5.4 3088/3.9=53, 1886/1.8=51, 3087/4.6=35, 5.4/325=6 HA LEU 86 - HB2 LEU 389 far 5 97 5 - 4.0-8.5 HA GLU 67 - HB2 LEU 89 far 0 96 0 - 9.0-14.0 Violated in 2 structures by 0.05 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 7 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.6-4.3 4.6=100 H GLU 90 - HB2 LEU 389 far 5 90 5 - 4.6-8.6 H ALA 117 - HB2 LEU 389 far 0 100 0 - 7.1-14.5 H GLY 94 - HB2 LEU 89 far 0 96 0 - 7.6-10.8 H GLY 94 - HB2 LEU 389 far 0 96 0 - 8.2-12.3 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.7-12.0 H ALA 61 - HB2 LEU 89 far 0 68 0 - 10.0-12.8 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 11 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 2.4-4.1 4.6=99, 1144/1.8=96, 412/1131=72, 1143/5.8=42...(10) H GLU 90 - HB3 LEU 389 far 10 97 10 - 4.4-9.6 H GLY 94 - HB3 LEU 389 far 0 87 0 - 7.5-11.5 H GLY 94 - HB3 LEU 89 far 0 87 0 - 8.1-10.8 H ALA 117 - HB3 LEU 389 far 0 100 0 - 8.2-13.8 H ALA 63 - HB3 LEU 389 far 0 60 0 - 8.5-12.6 H ALA 63 - HB3 LEU 89 far 0 60 0 - 8.6-11.7 H ALA 117 - HB3 LEU 89 far 0 100 0 - 9.9-13.3 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 1.9-2.9 2.1/1896=94, 3.1/1900=89, 4.1/2649=73, 1789/753=70...(21) QD2 LEU 73 -?HB3 LEU 373 poor 20 100 20 - 2.8-6.1 Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 1.9-3.2 2.1/1896=91, 2.1/1894=89, 3.1/1900=85, 4.1/2649=69...(20) QD1 LEU 73 +?HB3 LEU 373 OK 47 99 70 68 2.6-4.5 242/1900=18, 1930/1780=15, 237/2649=15, 1929/999=13...(12) 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 2.4-3.0 2.1/1894=89, 3.0/1900=87, 4.3/2649=67, 1936/753=66...(13) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 5.50 A increased from 4.70 A): 4 out of 16 assignments used, quality = 0.96: QE MET 83 +?HB3 LEU 73 OK 85 100 85 100 2.7-5.0 8122/1896=99, 2937/1894=90, 2648/2649=90, 3.3/1898=89...(9) QB LEU 84 +?HB3 LEU 73 OK 53 95 58 98 2.1-6.0 6.8/1898=60, 2938/1894=48, 8249/991=47, 3117/1933=37...(11) HB3 ARG 74 +?HB3 LEU 73 OK 24 60 40 100 4.0-6.9 5.6/2649=82, 6.7/753=72, 3.9/999=71, 6.8/1900=70...(9) QB LEU 84 +?HB3 LEU 373 OK 24 95 40 63 3.7-6.7 2939/1919=24, 2.3/1933=18, 2939/1895=16, 2938/1780=15 HG2 ARG 70 -?HB3 LEU 373 poor 6 73 38 22 3.9-7.5 3.9/1904=10, 2574/1933=8, 4.9/991=3, 1902/1900=1 HG2 ARG 70 -?HB3 LEU 73 far 6 73 8 - 5.6-7.7 HB2 LEU 86 -?HB3 LEU 373 far 5 100 5 - 4.9-10.4 HB3 ARG 74 -?HB3 LEU 373 far 3 60 5 - 5.2-8.7 HB2 LEU 86 -?HB3 LEU 73 far 2 100 3 - 5.6-10.1 QD LYS 80 -?HB3 LEU 373 far 2 65 3 - 5.1-11.1 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 8 assignments used, quality = 0.70: HG3 MET 83 +?HB3 LEU 73 OK 70 98 73 99 3.7-5.6 2956/1894=89, 1903/1900=48, 3.3/1897=39, 2955/1895=36...(8) Violated in 1 structures by 0.01 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-2.9 2649=100, 3.0/753=95, 2.9/1900=94, 4.1/1894=79...(13) HD2 ARG 70 +?HB3 LEU 73 OK 20 100 23 90 3.3-7.1 214/1904=54, 2606/999=39, 2599/991=35, 1783/1894=17...(8) HD2 ARG 70 -?HB3 LEU 373 far 3 100 3 - 4.6-8.4 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 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1896/3.0=76, 2649/2.9=75, 1894/3.1=73...(14) ?HB3 LEU 73 - HB2 LEU 373 far 2 100 3 - 3.9-8.1 QD2 LEU 68 - HB2 LEU 373 far 0 100 0 - 8.3-13.8 QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.8-11.8 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 88 97 100 91 1.8-1.8 754/4.0=50, 236/2.9=28, 8277/3.1=27, 1003/4.6=26...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.2-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 62 69 100 90 2.4-3.0 1910=34, 2.1/243=31, 2.1/1920=31, 4.3/235=29...(8) HG LEU 73 - HB2 LEU 373 far 10 81 13 - 3.2-7.4 ?HB3 LEU 73 - HB2 LEU 373 far 2 97 3 - 3.9-8.1 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.5-12.7 QD1 LEU 65 - HB2 LEU 373 far 0 89 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 4 out of 33 assignments used, quality = 0.91: QE MET 83 + HB2 LEU 73 OK 62 100 63 100 1.9-4.4 8122/3.0=95, 1635/3.1=88, 2648/2.9=64, 2937/3.1=63...(16) QB LEU 84 + HB2 LEU 73 OK 42 95 45 100 2.1-6.0 8247/1.8=84, 2939/3.1=34, ~2997=33, ~3067=32...(21) QE MET 83 +?HB3 LEU 73 OK 41 90 50 91 2.7-5.0 8122/1910=37, 8128/752=36, 2648/235=35, 1635/1920=31...(7) QB LEU 84 + HB2 LEU 373 OK 30 95 33 98 3.1-7.0 ~8312=53, ~3067=45, 2939/3.1=30, 1782/3.1=24...(22) QB LEU 84 -?HB3 LEU 373 poor 17 83 20 - 3.7-6.7 HG2 ARG 70 -?HB3 LEU 373 poor 14 62 23 - 3.9-7.5 QB LEU 84 -?HB3 LEU 73 poor 11 83 33 41 2.1-6.0 2938/243=14, 2939/1920=14, 6.8/1903=11, 1912/1910=7 HB3 ARG 74 -?HB3 LEU 73 far 7 50 15 - 4.0-6.9 HB3 ARG 74 - HB2 LEU 373 far 6 60 10 - 3.8-9.3 ?HB3 LEU 73 - HB2 LEU 373 poor 5 27 20 - 3.9-8.1 HG2 ARG 70 - HB2 LEU 73 far 4 73 5 - 4.4-8.2 HB3 ARG 74 - HB2 LEU 73 far 3 60 5 - 4.1-7.3 HG2 ARG 70 - HB2 LEU 373 lone 3 73 33 11 2.8-7.5 3659/998=3, 3.9/1905=3, 1897/1.8=2, ~2584=1 HB2 LEU 86 -?HB3 LEU 373 far 2 91 3 - 4.9-10.4 QD LYS 80 - HB2 LEU 373 far 2 65 3 - 3.7-10.7 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 5.0-10.4 QE MET 83 - HB2 LEU 373 far 0 100 0 - 5.2-8.2 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 5.4-10.1 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.0-10.0 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.4-11.1 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 7.7-10.6 HG2 ARG 78 - HB2 LEU 373 far 0 100 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 1 out of 27 assignments used, quality = 0.40: HG3 MET 83 + HB2 LEU 73 OK 40 93 43 100 2.8-6.8 2956/3.1=62, ~8122=43, ~2949=40, ~1635=39...(22) HG3 MET 83 -?HB3 LEU 73 poor 13 82 30 52 3.7-5.6 2956/243=27, 3.3/1902=19, 2955/1920=15, 6.8/1902=3 HG3 PRO 40 - HB2 LEU 73 far 7 71 10 - 3.7-9.4 HG3 PRO 40 -?HB3 LEU 73 far 1 59 3 - 5.0-8.1 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 5.5-9.1 QB GLU 67 - HB2 LEU 373 far 0 93 0 - 6.0-11.4 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.5-8.3 QB GLN 71 - HB2 LEU 373 far 0 100 0 - 6.7-11.1 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 6.9-9.6 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 7.0-11.8 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 7.6-10.9 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 7.7-11.2 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 8.1-12.1 HB2 LEU 68 - HB2 LEU 373 far 0 65 0 - 8.4-13.7 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.4-11.2 HG3 PRO 40 - HB2 LEU 373 far 0 71 0 - 9.5-13.9 Violated in 11 structures by 0.61 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 2.2-4.1 319/753=85, 2610/999=68, 3.0/991=65, 1905/1900=46...(10) HA ARG 70 -?HB3 LEU 373 poor 13 95 48 28 3.3-6.0 2996/1933=18, 1905/1900=6, 3.0/991=3, 3.9/1897=3 Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.97: HA ARG 70 + HB2 LEU 73 OK 92 95 98 99 1.9-5.6 1904/1.8=70, 2610/4.6=67, 319/4.0=56, ~991=51...(8) HA ARG 70 +?HB3 LEU 73 OK 68 83 100 82 2.2-4.1 2688/2679=48, 2610/998=41, 319/752=39, 214/239=5 HA ARG 70 - HB2 LEU 373 poor 12 95 48 26 2.4-6.8 1904/1.8=10, 2688/2679=7, 2610/998=5, ~991=3...(6) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-2.9 753=100, 3.0/2649=91, 4.0/1900=85, 1936/1896=74...(13) 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 8 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.3-3.8 4.0=100 H LEU 73 +?HB3 LEU 73 OK 85 89 100 95 2.1-2.9 752=46, 3.0/235=40, 290/998=36, 2703/2679=31...(8) H LEU 73 - HB2 LEU 373 far 0 99 0 - 5.0-9.3 H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.2-7.9 H ARG 78 - HB2 LEU 373 far 0 63 0 - 7.4-11.3 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 20 100 23 89 2.8-6.4 3134/8229=31, 1930/2.1=28, 2.1/1915=21, ~1930=17...(19) Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 3 out of 5 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 85 92 100 93 2.4-3.0 752/1936=34, 235/4.3=34, 243/2.1=34, 1920/2.1=32...(8) HB2 LEU 73 + HG LEU 373 OK 25 100 28 89 3.2-7.4 3.1/1915=21, 1920/2.1=20, ~1930=19, ~1895=18...(20) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78, 2.9/2649=77, 3.1/1894=75...(14) HB2 LEU 73 -?HB3 LEU 373 far 2 100 3 - 3.9-8.1 Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.34 A increased from 4.08 A): 3 out of 13 assignments used, quality = 0.98: QE MET 83 + HG LEU 73 OK 95 100 95 100 1.7-4.4 1635/2.1=95, 8122=94, 2937/2.1=65, 2648/4.3=43...(14) QB LEU 84 + HG LEU 73 OK 38 81 48 99 1.5-5.7 8247/3.0=53, ~2997=39, ~3067=37, 1782/2.1=34...(22) QB LEU 84 + HG LEU 373 OK 34 81 43 99 2.0-5.9 ~8312=63, ~3067=51, 3114/8229=33, 2939/2.1=27...(22) HB3 ARG 74 - HG LEU 73 poor 14 81 25 68 2.3-7.4 6.8/1896=24, 6.7/1936=24, 7.6=18, 5.6/236=18...(6) HG LEU 86 - HG LEU 73 far 3 60 5 - 3.9-7.5 HG LEU 86 - HG LEU 373 far 3 60 5 - 3.9-8.2 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 4.9-10.4 QE MET 83 - HG LEU 373 far 0 100 0 - 5.1-7.8 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 5.1-10.5 HB3 ARG 74 - HG LEU 373 far 0 81 0 - 5.6-10.2 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 6.0-9.6 HG2 ARG 78 - HG LEU 373 far 0 99 0 - 7.3-14.7 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 8.0-11.9 Violated in 0 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 73 far 2 97 3 - 5.1-10.1 HG2 PRO 40 + HG LEU 73 far 2 63 3 - 5.3-8.6 HG3 GLU 76 + HG LEU 373 far 0 97 0 - 7.7-12.5 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 8.7-11.7 HB VAL 88 + HG LEU 73 far 0 63 0 - 8.7-13.2 HG2 PRO 40 + HG LEU 373 far 0 63 0 - 9.3-14.6 HB2 LEU 89 + HG LEU 73 far 0 60 0 - 9.7-13.4 Violated in 20 structures by 1.57 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.2-3.7 4.3=100 HD2 ARG 70 - HG LEU 73 far 17 100 18 - 3.1-8.3 HD2 ARG 70 - HG LEU 373 far 2 100 3 - 4.8-11.1 HA LEU 73 - HG LEU 373 far 0 100 0 - 5.6-8.2 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 6 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 39 100 48 81 1.8-5.4 1930/2.1=24, 3110/8229=23, 8277=12, ~1930=12...(18) ?HB3 LEU 73 - HG LEU 73 poor 15 39 100 38 2.4-3.0 755/1936=13, 1777/2.1=10, 237/4.3=6, 210/1934=6...(7) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 5.8-10.9 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 3.23 A increased from 2.59 A): 4 out of 10 assignments used, quality = 0.96: ?HB3 LEU 73 + QD1 LEU 73 OK 69 96 100 72 1.9-3.2 209/210=20, 1901/3.1=19, 1932/2.1=19, 1003/5.0=15...(12) QD1 LEU 84 + QD1 LEU 73 OK 57 93 63 99 1.2-2.2 2997=58, 1636/1635=52, 3067/2.1=37, 2.1/2993=25...(27) QD1 LEU 84 + QD1 LEU 373 OK 44 93 50 95 1.3-2.6 8312=64, 3067/2.1=47, 2.1/2993=23, 2.3/2939=17...(22) QD1 LEU 87 + QD1 LEU 73 OK 44 93 48 100 1.5-4.7 3115=92, 2.1/3110=36, 3133/2.1=33, 4.7/1103=20...(23) QD1 LEU 87 - QD1 LEU 373 far 16 93 18 - 2.7-5.2 ?HB3 LEU 73 - QD1 LEU 373 poor 5 96 23 24 2.6-4.5 1932/1930=6, 1003/1929=5, 1901/1920=4, 216/217=4...(7) QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 7.0-10.9 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.3-10.1 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.2-10.9 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 8.9-11.3 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): 3 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 1896/2.1=71, 1894/2.1=68, 1900/3.1=66, 1895=54...(18) QD2 LEU 87 + QD1 LEU 73 OK 39 65 60 98 1.4-4.2 2.1/3115=72, 3110=35, 3134/2.1=23, ~3133=21...(26) QD2 LEU 87 + QD1 LEU 373 OK 31 65 48 99 1.8-4.3 2.1/8270=69, 8229/2.1=54, 8223=49, 8222/2.1=33...(22) ?HB3 LEU 73 - QD1 LEU 373 poor 19 100 23 83 2.6-4.5 1895=25, 1894/1930=23, 1933/8270=21, 1896/1915=16...(16) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.3-9.9 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 7.4-11.2 HG LEU 65 - QD1 LEU 373 far 0 100 0 - 7.6-13.3 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 8.8-12.7 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 6 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.1 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 81 92 100 89 1.9-3.2 1910/2.1=31, 243/2.1=28, 235/4.1=27, 242=26...(10) HB2 LEU 73 + QD1 LEU 373 OK 56 100 65 87 1.6-4.5 3.1/1930=24, 1.8/1895=20, 242=18, 3.0/1915=16...(22) ?HB3 LEU 73 - QD1 LEU 373 poor 13 92 40 36 2.6-4.5 243/1930=10, 998/1929=7, 1910/1915=7, 242=6...(8) HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 7.2-13.2 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 3 out of 19 assignments used, quality = 0.78: QE MET 83 + QD1 LEU 73 OK 54 99 55 100 1.7-4.5 1635=99, 8122/2.1=78, 1636/2997=42, 2937/2.1=34...(21) QB LEU 84 + QD1 LEU 73 OK 35 68 53 98 1.0-4.2 2.3/2997=46, 8247/3.1=25, 2.5/2993=24, 1782/2.1=23...(29) QB LEU 84 + QD1 LEU 373 OK 27 68 43 95 1.4-4.8 2.3/8312=51, ~3067=29, 2.5/2993=23, 3117/8270=21...(24) HG LEU 86 - QD1 LEU 73 poor 17 73 23 - 2.4-6.2 HG LEU 87 - QD1 LEU 73 poor 16 65 25 - 1.3-5.5 HG LEU 86 - QD1 LEU 373 far 11 73 15 - 1.5-6.2 HB2 LEU 86 - QD1 LEU 373 far 9 89 10 - 2.9-8.3 QE MET 83 - QD1 LEU 373 far 7 99 8 - 2.8-5.0 HB3 ARG 74 - QD1 LEU 73 far 5 90 5 - 3.3-6.7 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 3.7-8.1 HG LEU 87 - QD1 LEU 373 far 0 65 0 - 3.9-6.0 HB3 ARG 74 - QD1 LEU 373 far 0 90 0 - 4.0-7.7 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 4.9-9.9 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 6.2-10.4 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 7.2-10.0 HB3 GLU 41 - QD1 LEU 373 far 0 93 0 - 8.9-11.9 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 8.9-12.4 QB ARG 48 - QD1 LEU 373 far 0 100 0 - 9.4-13.1 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.9-4.0 4.1=90, 2650/3.1=55, 2648/1635=43, 3.0/1928=42...(33) HA LEU 73 - QD1 LEU 373 poor 19 97 28 71 3.2-5.8 4.1/1930=21, 2.9/1895=19, 237=15, 2.9/1920=15...(10) QD ARG 74 - QD1 LEU 73 far 5 60 8 - 1.5-7.7 QD ARG 74 - QD1 LEU 373 far 3 60 5 - 3.2-8.6 HD2 ARG 70 - QD1 LEU 73 far 2 100 3 - 4.1-7.0 HD2 ARG 70 - QD1 LEU 373 far 0 100 0 - 4.3-7.7 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.6-11.9 Violated in 1 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.81: HA LEU 84 + QD1 LEU 73 OK 65 78 83 100 1.1-3.8 3123/3115=56, 4.0/2997=47, 5.3/1924=39, ~8247=38...(29) HA LEU 84 + QD1 LEU 373 OK 46 78 60 99 2.3-4.2 3123/8270=54, 4.0/8312=52, 2.5/2939=33, 3.7/2993=32...(23) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.4-9.3 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 6.8-10.3 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.32: HA MET 83 + QD1 LEU 73 OK 32 100 33 100 2.8-6.4 2972=96, 2973/2.1=87, 1640/1635=65, 3.0/1073=54...(18) HA MET 83 - QD1 LEU 373 far 12 100 13 - 3.3-7.4 Violated in 16 structures by 0.86 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.66: HZ3 TRP 72 + QD1 LEU 73 OK 55 85 65 99 1.3-5.8 218/2.1=47, 217=38, 2.5/210=38, ~207=33...(24) HE3 TRP 72 + QD1 LEU 73 OK 25 100 25 99 2.5-5.8 208/3.1=56, 210=52, 211/2.1=47, 2.5/217=34...(19) HZ3 TRP 72 - QD1 LEU 373 poor 19 85 30 73 1.7-7.2 3089/8223=21, 2.4/206=18, 218/1930=15, 217=13...(15) HE3 TRP 72 - QD1 LEU 373 far 12 100 13 - 3.4-7.3 Violated in 6 structures by 0.25 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.95 A increased from 4.40 A): 5 out of 10 assignments used, quality = 0.99: HZ2 TRP 72 + QD1 LEU 73 OK 90 100 90 100 2.6-5.5 198/2.1=93, 191/3.1=78, ~207=50, ~1791=42...(27) HH2 TRP 72 + QD1 LEU 73 OK 57 60 95 100 2.0-5.5 ~198=62, ~218=51, 2.4/1925=50, ~191=47...(27) HZ2 TRP 72 + QD1 LEU 373 OK 57 100 63 91 2.5-5.1 198/1930=32, 192/8223=30, 2.5/206=26, 195=20...(16) HH2 TRP 72 + QD1 LEU 373 OK 38 60 75 84 2.4-5.8 205/8270=23, 204/8223=21, 206=19, 2.4/217=17...(15) H TRP 72 + QD1 LEU 73 OK 24 76 33 99 2.6-5.8 1341/2.1=49, 4.7/1928=47, 291/5.0=44, 283=36...(14) H TRP 72 - QD1 LEU 373 far 13 76 18 - 4.3-7.7 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 6.5-8.3 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.6-10.3 H GLU 67 - QD1 LEU 373 far 0 85 0 - 6.7-10.3 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 7.0-9.7 Violated in 0 structures by 0.00 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.50 A increased from 4.99 A): 2 out of 3 assignments used, quality = 0.75: H LEU 87 + QD1 LEU 73 OK 65 100 65 100 3.3-6.4 1103=100, 1102/2.1=95, 4.7/3115=83, 359/1100=45...(12) H LEU 87 + QD1 LEU 373 OK 30 100 30 99 4.4-7.2 4.7/8270=80, 4.7/8223=73, 1102/1930=34, 3100/3125=28...(11) H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.5-11.7 Violated in 4 structures by 0.04 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 4.54 A increased from 3.64 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.8-4.4 4.7=90, 753/3.1=77, 1789/2.1=72, 1936/2.1=71...(24) H LEU 73 - QD1 LEU 373 poor 16 100 23 71 3.6-6.5 1789/1930=24, 753/1895=21, 290/1929=18, 1936/1915=15...(7) 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 3 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.4-4.8 5.0=100 H ARG 74 + QD1 LEU 373 OK 56 100 63 90 2.0-6.5 1004/8196=32, 1002=28, 5.0/1930=26, 4.6/1895=20...(11) H ARG 48 - QD1 LEU 73 far 0 73 0 - 9.7-13.1 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 = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 59 99 63 96 1.4-3.7 1777=32, 8186/3115=31, 3133/8270=23, 3067/8312=20...(36) Violated in 0 structures by 0.00 A. Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 8 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 83 97 100 86 1.9-2.9 754/1789=36, 8277/2.1=29, 236/4.1=22, 241/3.1=20...(10) HG LEU 73 - QD2 LEU 373 far 12 96 13 - 2.8-6.4 ?HB3 LEU 73 - QD2 LEU 373 far 5 97 5 - 2.8-6.1 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.9-9.5 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 7.3-11.3 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 8.1-11.0 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 4 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 91 100 93 99 1.2-3.2 3115/2.1=71, 3133=42, 2.1/3134=34, 2.1/3132=22...(23) QD1 LEU 84 + QD2 LEU 73 OK 86 100 88 99 1.1-3.5 3067=53, 2997/2.1=47, 1636/2937=30, 2.3/1782=21...(29) ?HB3 LEU 73 + QD2 LEU 73 OK 64 94 100 68 1.9-2.9 1918/2.1=25, 209/211=22, 216/218=13, 1003/5.0=11...(10) QD1 LEU 84 + QD2 LEU 373 OK 43 100 45 96 1.2-3.5 8312/2.1=75, 3067=58, 2.3/1782=16, ~2993=13...(15) QD1 LEU 87 - QD2 LEU 373 far 15 100 15 - 2.1-4.9 ?HB3 LEU 73 - QD2 LEU 373 far 5 94 5 - 2.8-6.1 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.2-9.0 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 6.9-9.9 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 7.2-9.8 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 7.9-10.8 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.76 A increased from 4.01 A): 3 out of 7 assignments used, quality = 0.98: QD1 LEU 87 +?HB3 LEU 73 OK 89 100 90 99 1.7-4.9 3115/1895=65, 3133/1894=61, 3094/208=46, 2560/2559=29...(16) QD1 LEU 84 +?HB3 LEU 73 OK 74 100 75 99 1.7-4.8 2996/1904=67, 3067/1894=62, 2997/1895=41, 7.4/1898=39...(14) QD1 LEU 84 +?HB3 LEU 373 OK 37 100 48 79 1.9-5.8 8312/1919=46, 3067/1780=39, 2997/1895=19, 2.3/1897=10...(6) QD1 LEU 87 -?HB3 LEU 373 far 5 100 5 - 4.8-7.3 Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 5.40 A increased from 4.80 A): 2 out of 4 assignments used, quality = 0.95: HE3 TRP 72 + HG LEU 73 OK 86 96 90 100 3.5-5.7 208/3.0=85, 211/2.1=81, ~218=58, 210/2.1=57...(14) HZ3 TRP 72 + HG LEU 73 OK 61 68 90 100 1.8-5.3 ~208=58, ~211=58, ~207=57, 218/2.1=56...(21) HZ3 TRP 72 - HG LEU 373 poor 15 68 23 - 3.7-10.3 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 5.9-10.6 Violated in 4 structures by 0.27 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 2 out of 8 assignments used, quality = 0.79: HZ2 TRP 72 + HG LEU 73 OK 65 100 65 100 2.4-6.5 198/2.1=99, 191/3.0=90, ~207=59, ~1791=52...(21) H TRP 72 + HG LEU 73 OK 40 81 50 100 2.7-6.3 4.7/1936=64, 1341/2.1=63, 291/5.4=52, 283/2.1=42...(11) HZ2 TRP 72 - HG LEU 373 far 10 100 10 - 4.5-8.0 H TRP 72 - HG LEU 373 far 2 81 3 - 5.7-11.0 QE PHE 47 - HG LEU 73 far 0 100 0 - 8.0-11.0 H GLU 67 - HG LEU 373 far 0 81 0 - 8.1-11.9 H GLU 67 - HG LEU 73 far 0 81 0 - 8.7-12.2 QE PHE 47 - HG LEU 373 far 0 100 0 - 10.0-12.4 Violated in 1 structures by 0.01 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.67 A increased from 4.15 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + HG LEU 73 OK 99 99 100 100 1.6-4.6 753/3.0=81, 1789/2.1=75, 5.2=74, 1928/2.1=66...(25) H ARG 78 - HG LEU 73 far 3 65 5 - 4.4-7.5 H LEU 73 - HG LEU 373 far 2 99 3 - 4.8-9.8 H ARG 78 - HG LEU 373 far 0 65 0 - 7.2-11.0 Violated in 0 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 2 out of 14 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 + QG ARG 74 OK 22 54 50 79 1.0-3.3 3006/4.4=29, 8315/2.1=25, 8315/4.4=21, 3026/4.3=17...(9) QD1 LEU 87 - QG ARG 74 far 3 54 5 - 2.2-6.9 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 4.0-7.5 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 5.1-8.6 QD1 LEU 65 - HG LEU 45 far 0 71 0 - 7.7-12.0 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 7.9-11.6 QD2 LEU 89 - HG LEU 45 far 0 98 0 - 8.2-14.3 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 8.6-12.3 QD2 LEU 45 - HG LEU 345 far 0 100 0 - 8.9-17.3 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 9.0-12.8 QD1 LEU 65 - QG ARG 374 far 0 35 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - QG ARG 74 far 3 57 5 - 3.8-6.8 ?HB3 LEU 73 - QG ARG 374 far 3 57 5 - 3.9-8.0 HG LEU 73 - QG ARG 74 far 3 28 10 - 2.0-7.1 HG LEU 73 - QG ARG 374 far 1 28 5 - 3.7-9.1 QD1 LEU 89 - HG LEU 45 far 0 99 0 - 7.6-14.0 QD1 LEU 89 - QG ARG 74 far 0 58 0 - 7.9-13.8 QD1 LEU 45 - HG LEU 345 far 0 100 0 - 8.3-19.0 QD2 LEU 93 - HG LEU 45 far 0 73 0 - 8.4-13.9 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 1 out of 11 assignments used, quality = 1.00: HB3 LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-2.7 3.1=93, 1942/2.1=70, 1.8/1941=52, 1870/1950=25...(14) QB ALA 115 - QD1 LEU 89 far 1 51 3 - 3.0-6.4 HB3 LEU 93 - QD1 LEU 89 far 1 42 3 - 3.1-9.6 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 3.5-9.8 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 4.3-9.2 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 5.4-11.0 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 5.6-10.8 HB3 LEU 93 - QD1 LEU 45 far 0 81 0 - 7.3-12.6 HB3 LEU 45 - QD1 LEU 89 far 0 61 0 - 7.9-12.3 HB3 LEU 45 - QD1 LEU 345 far 0 100 0 - 9.5-18.8 Violated in 2 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 20 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 3.5-6.2 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 3.9-6.8 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 5.6-9.2 QG ARG 48 - QD1 LEU 345 far 0 100 0 - 6.6-13.0 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.4-10.3 HG LEU 45 - QD1 LEU 89 far 0 61 0 - 7.6-14.0 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 7.6-13.6 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 7.6-11.3 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 7.8-11.8 QG ARG 74 - QD1 LEU 89 far 0 31 0 - 7.9-13.8 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 8.1-12.1 HG LEU 45 - QD1 LEU 345 far 0 100 0 - 8.3-19.0 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 9.1-11.3 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.7-13.8 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 9.7-17.0 QG ARG 66 - QD1 LEU 45 far 0 76 0 - 9.8-13.2 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 9.8-13.6 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 9.8-12.4 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 22 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.5 3.1=82, 1.8/1939=63, ~1942=35, 1583/1581=29...(14) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HB2 LEU 86 - QD1 LEU 89 far 7 57 13 - 2.6-6.7 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 3.2-9.1 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 3.8-10.8 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.0-5.6 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 4.4-7.4 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 4.4-10.0 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 5.1-11.0 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 6.1-9.6 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 6.5-10.2 QB ARG 48 - QD1 LEU 345 far 0 65 0 - 6.8-12.8 HG2 ARG 70 - QD1 LEU 89 far 0 56 0 - 7.0-11.6 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 7.1-12.9 HG3 PRO 109 - QD1 LEU 389 far 0 59 0 - 7.2-13.3 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.5-10.5 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 7.7-13.0 HB2 LEU 45 - QD1 LEU 89 far 0 61 0 - 8.6-13.1 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.8-11.6 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 8.9-15.3 HG2 ARG 70 - QD1 LEU 45 far 0 97 0 - 9.3-14.6 HG3 ARG 103 - QD1 LEU 89 far 0 54 0 - 9.7-16.6 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 10 assignments used, quality = 0.79: HB3 LEU 45 + QD2 LEU 45 OK 79 99 83 97 2.0-3.2 3.1=65, 1939/2.1=48, 2.9/764=40, 1.8/1944=23...(12) HG LEU 62 - QD2 LEU 89 far 2 98 3 - 1.6-7.1 HB3 LEU 93 - QD2 LEU 89 far 1 59 3 - 1.9-7.1 QB ALA 115 - QD2 LEU 89 far 0 96 0 - 3.2-5.2 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 3.3-9.0 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 4.2-8.8 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 5.5-8.8 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 6.9-11.2 HB3 LEU 45 - QD2 LEU 89 far 0 97 0 - 9.3-12.3 Violated in 5 structures by 0.11 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 15 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 6 81 8 - 2.9-5.1 QG ARG 48 - QD2 LEU 45 poor 6 99 28 22 1.8-4.8 4.4/748=15, 748/764=5, 2.1/1944=3 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 4.4-6.9 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 4.8-12.6 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.1-8.7 QG ARG 48 - QD2 LEU 345 far 0 99 0 - 6.1-11.1 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 6.9-10.0 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 7.2-12.0 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 7.5-9.9 HG LEU 45 - QD2 LEU 89 far 0 94 0 - 8.2-14.3 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 8.7-12.5 HG LEU 45 - QD2 LEU 345 far 0 97 0 - 8.9-17.3 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 23 assignments used, quality = 0.84: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 47 100 48 99 2.0-3.2 3.1=77, 1.8/1942=71, 2.9/764=45, 1941/2.1=43...(12) QB ARG 48 - QD2 LEU 45 poor 6 65 40 23 1.9-4.8 3.3/748=16, 747/764=5, 2.1/1943=3 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 3.6-7.0 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 3.6-7.8 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 4.4-12.2 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 4.4-8.5 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 4.8-9.4 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 5.1-10.0 HB2 LEU 86 - QD2 LEU 389 far 0 95 0 - 5.3-9.2 QB ARG 48 - QD2 LEU 345 far 0 65 0 - 6.4-11.2 HG2 ARG 70 - QD2 LEU 89 far 0 94 0 - 6.7-9.9 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 7.5-13.1 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.6-11.5 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 7.8-10.2 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 7.9-11.5 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 8.3-12.5 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 8.9-15.5 HB2 LEU 45 - QD2 LEU 89 far 0 98 0 - 9.5-12.6 HG2 ARG 70 - QD2 LEU 345 far 0 97 0 - 9.9-14.1 QE MET 83 - QD2 LEU 89 far 0 83 0 - 9.9-12.5 HG LEU 89 - QD2 LEU 45 far 0 73 0 - 10.0-15.0 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 4 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.0-3.2 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 7.4-10.9 QD1 LEU 65 - HB3 LEU 45 far 0 99 0 - 7.8-10.5 QD2 LEU 89 - HB3 LEU 45 far 0 98 0 - 9.3-12.3 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 4 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.7 3.1=100 QD1 LEU 89 - HB3 LEU 45 far 0 99 0 - 7.9-12.3 QD1 LEU 45 - HB3 LEU 345 far 0 100 0 - 9.5-18.8 QD2 LEU 93 - HB3 LEU 45 far 0 73 0 - 9.7-12.2 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 11 assignments used, quality = 0.81: HA ALA 42 + QD1 LEU 45 OK 81 83 100 98 1.8-3.6 1581=94, 1583/3.1=50, 680/1950=19, 2.9/1951=17...(7) HA GLU 90 - QD1 LEU 89 poor 15 61 43 59 2.9-5.8 6.0=21, ~1144=19, ~1891=17, ~1146=17 HA GLU 90 - QD1 LEU 389 far 5 61 8 - 3.1-9.1 HA ALA 43 - QD1 LEU 45 far 2 99 3 - 3.0-6.7 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 5.0-9.8 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 5.3-11.1 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 5.4-8.7 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 8.0-11.8 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 9.2-14.0 HA ALA 42 - QD1 LEU 89 far 0 44 0 - 9.6-14.2 HA2 GLY 39 - QD1 LEU 89 far 0 39 0 - 9.6-15.4 Violated in 2 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.41 A increased from 3.71 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-4.5 686=95, 685/3.0=82, 687/3.0=79, 688/2.1=77...(12) H LEU 93 - HG LEU 45 far 0 71 0 - 8.1-14.1 H LEU 45 - QG ARG 374 far 0 60 0 - 9.9-14.2 Violated in 2 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 10 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.3 688=95, 686/2.1=92, 685/3.1=76, 687/3.1=73...(16) H LEU 93 - QD1 LEU 89 far 5 45 10 - 2.9-8.0 H LEU 62 - QD1 LEU 89 far 0 60 0 - 6.3-10.4 H LEU 62 - QD1 LEU 389 far 0 60 0 - 6.3-12.4 H LEU 93 - QD1 LEU 389 far 0 45 0 - 7.8-11.1 H LEU 93 - QD1 LEU 45 far 0 85 0 - 8.3-12.5 H GLN 64 - QD1 LEU 389 far 0 52 0 - 8.8-13.4 H LEU 45 - QD1 LEU 89 far 0 60 0 - 8.9-12.2 H LEU 45 - QD1 LEU 345 far 0 100 0 - 9.4-17.1 H GLN 64 - QD1 LEU 89 far 0 52 0 - 9.8-12.2 Violated in 1 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.50 A increased from 4.63 A): 2 out of 10 assignments used, quality = 0.97: H ALA 42 + QD1 LEU 45 OK 95 98 98 99 4.0-5.3 2.9/1581=96, ~1583=56, 579/6.8=39 H ALA 43 + QD1 LEU 45 OK 37 68 55 97 3.9-6.3 3.6/1581=90, 123/6.8=32, 8.0/1950=31, 1654/7.7=24...(6) H GLU 85 - QD1 LEU 89 poor 13 54 38 63 3.8-9.5 1089/6.5=42, 1088/3.1=15, 1091/8.0=12, ~325=8 HE21 GLN 71 - QD1 LEU 45 far 2 81 3 - 4.5-12.4 H VAL 119 - QD1 LEU 389 far 0 45 0 - 6.2-14.0 H GLU 85 - QD1 LEU 389 far 0 54 0 - 6.4-11.4 HE21 GLN 71 - QD1 LEU 345 far 0 81 0 - 7.1-11.1 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.6-11.3 H ALA 42 - QD1 LEU 89 far 0 57 0 - 9.1-13.5 HE21 GLN 71 - QD1 LEU 89 far 0 42 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.73 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.97: H ARG 46 + QD1 LEU 45 OK 97 100 98 100 2.0-4.9 669=100, 671/2.1=83, 665/3.1=82, 667/3.1=69...(17) H LEU 87 - QD1 LEU 89 far 1 41 3 - 4.9-7.2 H LEU 87 - QD1 LEU 389 far 0 41 0 - 5.3-9.6 H LEU 87 - QD1 LEU 45 far 0 78 0 - 8.8-12.3 H ARG 46 - QD1 LEU 345 far 0 100 0 - 9.0-15.9 Violated in 6 structures by 0.04 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 2 out of 11 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.1-4.4 4.4=98, 686/2.1=93, 3.0/764=87, 685/3.1=77...(13) H LEU 93 + QD2 LEU 89 OK 27 81 48 71 2.9-5.5 4.6/3200=39, 444/3185=38, 1863/8.6=9, 4.7/3233=8...(6) H LEU 62 - QD2 LEU 89 far 2 98 3 - 4.2-8.5 H LEU 62 - QD2 LEU 389 far 0 98 0 - 5.6-10.7 H LEU 93 - QD2 LEU 389 far 0 81 0 - 5.6-8.8 H LEU 93 - QD2 LEU 45 far 0 85 0 - 7.2-11.3 H GLN 64 - QD2 LEU 89 far 0 90 0 - 7.4-10.7 H GLN 64 - QD2 LEU 389 far 0 90 0 - 8.1-12.3 H GLN 64 - QD2 LEU 345 far 0 93 0 - 8.8-11.7 H LEU 45 - QD2 LEU 89 far 0 98 0 - 9.8-12.6 H GLN 64 - QD2 LEU 45 far 0 93 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.46 A increased from 4.85 A): 1 out of 5 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 3.2-5.0 748=100, 1958/764=86, 745/6.4=44, 132/7.8=33...(9) H ARG 48 - QD2 LEU 345 far 0 100 0 - 7.8-13.8 H ASP 120 - QD2 LEU 89 far 0 83 0 - 8.9-11.8 H ASP 120 - QD2 LEU 389 far 0 83 0 - 9.1-14.9 H ARG 48 - QD2 LEU 89 far 0 98 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.0-4.6 3.6/764=82, 665/3.1=78, 5.1=73, 669/2.1=73...(17) H LEU 87 - QD2 LEU 389 far 0 62 0 - 6.1-8.7 H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.1-7.6 H ARG 46 - QD2 LEU 345 far 0 100 0 - 7.7-14.4 H LEU 87 - QD2 LEU 45 far 0 65 0 - 9.2-12.4 Violated in 1 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.3-3.5 3.6=100 H LEU 87 - HA LEU 362 far 0 78 0 - 7.2-11.1 H LEU 87 - HA LEU 62 far 0 78 0 - 8.0-10.0 H ARG 46 - HA LEU 345 far 0 90 0 - 8.2-15.6 H LEU 87 - HA LEU 45 far 0 97 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 10 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.6-2.8 3.0=100 H GLN 64 + HA LEU 62 OK 26 72 40 89 3.1-5.1 180/3.6=51, 911/5.0=31, 201/203=19, 6.8=16...(15) H LEU 93 - HA LEU 362 far 0 64 0 - 4.8-8.2 H LEU 93 - HA LEU 62 far 0 64 0 - 5.7-8.2 H LEU 62 - HA LEU 362 far 0 82 0 - 5.9-8.3 H GLN 64 - HA LEU 362 far 0 72 0 - 6.5-9.0 H LEU 93 - HA LEU 45 far 0 85 0 - 8.3-11.0 H GLN 64 - HA LEU 345 far 0 93 0 - 9.1-11.4 H GLN 64 - HA LEU 45 far 0 93 0 - 9.4-12.3 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 4 assignments used, quality = 0.96: H ARG 48 + HA LEU 45 OK 96 100 100 96 3.2-3.8 138/759=59, 748/764=52, 132/673=44, 745/5.3=36...(8) H ARG 48 - HA LEU 362 far 0 82 0 - 8.4-13.0 H ARG 48 - HA LEU 345 far 0 100 0 - 8.5-14.8 H ARG 48 - HA LEU 62 far 0 82 0 - 8.9-11.3 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 2.7-2.8 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 2 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.2 3.4=100 H ARG 46 - QB ARG 346 far 0 100 0 - 7.6-14.7 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 2 assignments used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.4-3.8 664/2.1=93, 4.2=91, 661/2.1=75, 397/4.3=52...(16) H ARG 46 - QG ARG 346 far 0 97 0 - 8.5-16.6 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 1.9-3.3 661=90, 664/2.2=89, 1961/2.1=83, 2.9/1170=78...(16) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 1 out of 12 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 1.9-4.5 235/2.5=88, 3562/2.5=69, 3.0/3552=67, 3568/3.3=61...(20) H ILE 100 - QD ARG 103 far 0 95 0 - 5.7-7.0 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.5-7.9 H TRP 72 - QD ARG 46 far 0 73 0 - 7.3-10.0 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 7.3-12.8 H GLU 67 - QD ARG 46 far 0 87 0 - 8.3-11.1 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 8.6-11.3 H GLU 67 - QD ARG 346 far 0 87 0 - 8.8-11.1 H ARG 103 - QD ARG 403 far 0 90 0 - 9.5-16.0 QE PHE 47 - QD ARG 346 far 0 100 0 - 9.6-11.8 H ILE 100 - QD ARG 403 far 0 95 0 - 9.8-15.8 HZ2 TRP 72 - QD ARG 346 far 0 100 0 - 9.8-12.9 Violated in 1 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 5.9-7.0 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.4-9.1 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.3-12.9 QD ARG 46 - QG ARG 346 far 0 97 0 - 8.9-17.2 HB2 PHE 47 - QG ARG 346 far 0 60 0 - 9.4-14.0 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 3 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 8.5-12.3 QB ARG 46 - QG ARG 346 far 0 97 0 - 9.3-15.7 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 12 assignments used, quality = 0.98: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.1 2.2=100 HB3 ARG 103 + QD ARG 103 OK 48 80 70 86 1.9-3.3 3.3=56, 3.0/3552=28, 4.0/1963=19, 4.7/3561=12...(10) HG LEU 122 - QD ARG 103 far 7 97 8 - 1.8-6.3 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 3.3-11.2 HG LEU 118 - QD ARG 103 far 0 97 0 - 4.7-10.5 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 5.8-13.0 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.5-9.0 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 6.6-17.9 HB2 LEU 93 - QD ARG 403 far 0 96 0 - 8.0-16.9 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 8.2-12.1 QB ARG 46 - QD ARG 346 far 0 97 0 - 8.6-15.6 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 46 - QD ARG 346 far 0 100 0 - 8.9-17.2 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 5 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.6 2.4=100 QD PHE 47 - HB3 PHE 347 far 0 100 0 - 4.6-7.5 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.4-8.4 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 8.1-11.1 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 8.2-10.7 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 7 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.2-3.0 4.1=100 H PHE 47 - HB3 PHE 347 far 0 99 0 - 6.6-11.6 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 6.6-12.4 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 7.0-12.9 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 7.4-11.1 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 8.6-11.9 H PHE 47 - HB3 PHE 92 far 0 63 0 - 9.3-11.5 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 4 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.3-3.1 4.1=100 H PHE 47 - HB2 PHE 347 far 0 99 0 - 6.0-11.0 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 6.1-9.4 HE21 GLN 64 - HB2 PHE 347 far 0 99 0 - 7.9-11.2 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 2 assignments used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 QD PHE 47 - HB2 PHE 347 far 5 100 5 - 4.3-7.2 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 2 assignments used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-3.3 3.7=100 QD PHE 47 - HA PHE 347 far 0 100 0 - 6.0-8.5 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 4 assignments used, quality = 0.00: QB ALA 63 - HA PHE 347 poor 11 95 43 28 2.5-7.2 307/101=22, 1696/5.4=7 QG ARG 66 - HA PHE 347 far 3 60 5 - 3.6-7.2 QG ARG 66 - HA PHE 47 far 0 60 0 - 7.1-9.9 QB ALA 63 - HA PHE 47 far 0 95 0 - 7.3-9.3 Violated in 3 structures by 0.12 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + HA PHE 47 OK 97 100 98 100 1.6-3.2 2486=99, 2.1/2487=51, 2511/3.7=51, 2512/3.0=47...(9) QD1 LEU 68 - HA PHE 347 far 0 100 0 - 6.2-10.7 Violated in 1 structures by 0.08 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 0 97 0 - 6.6-9.5 QB TYR 52 + HB2 PHE 47 far 0 97 0 - 8.3-10.3 QB TYR 52 + HB2 PHE 347 far 0 97 0 - 9.4-13.2 Violated in 20 structures by 3.69 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 1.9-2.8 2.2=100 QB ARG 48 - QD ARG 348 far 0 100 0 - 5.6-9.3 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 5.7-10.2 HG LEU 87 - QD ARG 48 far 0 78 0 - 8.2-12.6 HG LEU 87 - QD ARG 348 far 0 78 0 - 9.6-13.3 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 9.7-15.2 HB3 GLU 41 - QD ARG 348 far 0 98 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.0 2.1=100 HG LEU 45 - QD ARG 48 far 16 90 18 - 1.9-7.3 QG ARG 46 - QD ARG 48 far 0 90 0 - 4.2-8.4 QB ALA 95 - QD ARG 48 far 0 85 0 - 4.9-8.5 QG ARG 48 - QD ARG 348 far 0 95 0 - 5.0-10.6 QG ARG 46 - QD ARG 348 far 0 90 0 - 5.3-8.5 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.2-9.7 QB ALA 43 - QD ARG 348 far 0 78 0 - 6.4-9.3 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.8-9.4 HG LEU 45 - QD ARG 348 far 0 90 0 - 7.8-12.1 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 1.9-2.0 2.1=100 QD ARG 48 - QG ARG 348 far 0 99 0 - 5.0-10.6 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 2 assignments used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.8 2.2=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 5.6-9.3 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 5.15 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 47 + QD ARG 48 OK 97 97 100 100 2.4-5.2 1987/2.1=70, 2.2/1982=67, 4.3/744=59, ~1345=56...(10) QD PHE 47 - QD ARG 348 lone 0 97 48 1 3.5-6.3 HE21 GLN 105 - QD ARG 48 far 0 73 0 - 5.6-11.7 Violated in 2 structures by 0.01 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 5.50 A increased from 4.79 A): 1 out of 8 assignments used, quality = 0.85: QE PHE 47 + QD ARG 48 OK 85 87 98 100 2.8-5.6 1345/2.5=88, 2.2/1981=84, 1988/2.1=77, ~1346=62...(8) QE PHE 47 - QD ARG 348 far 4 87 5 - 5.5-8.2 H GLU 67 - QD ARG 348 lone 2 100 40 5 3.1-7.6 1988/2.1=2, 99/7.0=1, 1994/2.4=1 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 8.0-11.5 HH2 TRP 72 - QD ARG 348 far 0 97 0 - 8.3-13.5 HH2 TRP 72 - QD ARG 48 far 0 97 0 - 8.8-12.2 HZ2 TRP 72 - QD ARG 348 far 0 78 0 - 9.4-12.8 H GLU 67 - QD ARG 48 far 0 100 0 - 9.6-13.4 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 2 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 2.0-4.8 5.2=100 H ARG 48 - QD ARG 348 far 10 99 10 - 4.3-8.4 Violated in 0 structures by 0.00 A. Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 2 assignments used, quality = 0.00: H GLN 105 + QD ARG 48 far 0 60 0 - 8.6-14.7 H GLY 39 + QD ARG 48 far 0 57 0 - 9.8-15.1 Violated in 20 structures by 4.78 A. Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 48 + QD ARG 48 OK 99 99 100 100 2.2-2.5 2.5=100 HE ARG 48 - QD ARG 348 far 0 99 0 - 7.1-12.1 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 3 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.3-5.0 1981/2.1=75, 2.2/1988=71, 4.3/1989=66, 1998/3.4=58...(12) QD PHE 47 - QG ARG 348 lone 0 100 23 1 3.4-7.5 HE21 GLN 105 - QG ARG 48 far 0 93 0 - 6.3-12.2 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 8 assignments used, quality = 0.72: QE PHE 47 + QG ARG 48 OK 72 87 83 100 2.5-5.6 1345/2.9=83, 2.2/1987=82, 1982/2.1=77, ~1981=62...(10) QE PHE 47 - QG ARG 348 far 2 87 3 - 5.3-9.2 H GLU 67 - QG ARG 348 lone 1 100 25 5 3.2-7.7 1982/2.1=2, 99/6.3=2, 1994/2.1=1 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.8-12.0 HH2 TRP 72 - QG ARG 48 far 0 97 0 - 7.7-12.4 HH2 TRP 72 - QG ARG 348 far 0 97 0 - 7.8-13.7 HZ2 TRP 72 - QG ARG 348 far 0 78 0 - 8.3-14.1 H GLU 67 - QG ARG 48 far 0 100 0 - 8.6-12.6 Violated in 1 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 1.5-4.0 4.4=99 H ARG 48 - QG ARG 348 far 2 100 3 - 4.6-9.8 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 2.9=100 HE ARG 48 - QG ARG 348 far 0 99 0 - 6.8-10.4 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 2 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.6 3.3=100 H ARG 48 - QB ARG 348 far 2 100 3 - 4.3-9.8 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 2 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.6-3.5 4.0=100 H CYS 49 - QB ARG 348 far 2 100 3 - 3.4-9.8 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 7 assignments used, quality = 0.92: QE PHE 47 + QB ARG 48 OK 92 100 93 99 2.7-4.9 ~1987=58, ~1981=58, 1988/2.1=52, ~1998=52...(7) QE PHE 47 - QB ARG 348 far 2 100 3 - 5.0-9.0 H GLU 67 - QB ARG 348 lone 2 83 40 5 3.4-5.9 99/5.8=2, 1982/2.4=1, 1988/2.1=1 HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.5-11.3 H GLU 67 - QB ARG 48 far 0 83 0 - 8.1-11.4 H TRP 72 - QB ARG 48 far 0 78 0 - 9.9-13.7 HZ2 TRP 72 - QB ARG 348 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.46: HE22 GLN 91 + HA ARG 48 OK 46 97 50 94 2.3-5.5 1.7/414=93, 1162/3.4=14, ~1064=10 HE22 GLN 91 - HA ARG 348 far 15 97 15 - 4.4-10.7 Violated in 0 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.42: HE21 GLN 91 + HA ARG 48 OK 42 87 50 96 1.5-5.2 414=84, 1.7/1995=69, 1064/3.4=10, ~1162=9 HE21 GLN 91 - HA ARG 348 far 2 87 3 - 5.2-10.1 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 7.5-11.2 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 7.8-11.9 Violated in 2 structures by 0.01 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.1-3.6 141/3.6=90, 770=90, 773/6.0=47, 777/3.4=44...(7) H PHE 50 - HA ARG 348 far 2 99 3 - 5.3-8.8 QD PHE 92 - HA ARG 48 far 0 89 0 - 7.2-9.3 QD PHE 92 - HA ARG 348 far 0 89 0 - 8.6-12.2 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 3 assignments used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 2.1-3.2 6.0=74, 1981/1185=65, 1987/3.4=64, 101/5.3=64...(7) QD PHE 47 - HA ARG 348 far 14 97 15 - 4.6-7.4 HE21 GLN 105 - HA ARG 48 far 0 73 0 - 8.5-12.2 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 2 assignments used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.1-3.5 3.6=100 H CYS 49 - HA ARG 348 far 0 100 0 - 5.6-10.1 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 2 assignments used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.7-2.8 3.0=100 H ARG 48 - HA ARG 348 far 0 100 0 - 6.7-10.7 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 3 assignments used, quality = 0.00: H LEU 68 + HA ARG 348 far 10 100 10 - 4.5-6.9 H LEU 68 + HA ARG 48 far 0 100 0 - 7.3-10.6 H LEU 89 + HA ARG 48 far 0 100 0 - 9.0-12.0 Violated in 18 structures by 0.73 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.47: HA ARG 46 + HB2 CYS 49 OK 47 90 55 95 2.3-4.3 2003/1.8=85, 757/760=64, 2.9/662=7, 6.3/3185=4 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 8.0-12.0 HA ARG 46 - HB2 CYS 349 far 0 90 0 - 8.4-16.6 Violated in 20 structures by 0.94 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 1 out of 3 assignments used, quality = 0.46: HA ARG 46 + HB3 CYS 49 OK 46 92 55 91 2.8-4.1 2002/1.8=75, 757/761=61, ~662=8 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 7.8-11.7 HA ARG 46 - HB3 CYS 349 far 0 92 0 - 9.9-16.8 Violated in 18 structures by 0.77 A. Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.2-4.6 4.4=100 HE22 GLN 64 - HB3 CYS 349 far 0 95 0 - 6.3-10.5 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 6.7-13.3 H PHE 50 - HB3 CYS 349 far 0 97 0 - 7.8-13.7 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 2 assignments used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.1-2.8 4.0=100 H CYS 49 - HB3 CYS 349 far 0 96 0 - 6.5-14.7 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 4 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.4-4.1 4.4=100 HE22 GLN 64 - HB2 CYS 349 far 0 95 0 - 6.4-10.6 H PHE 50 - HB2 CYS 349 far 0 97 0 - 6.4-12.4 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 7.4-11.8 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 2 assignments used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.3-2.7 4.0=100 H CYS 49 - HB2 CYS 349 far 0 99 0 - 4.8-13.3 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 9 assignments used, quality = 0.47: QB ALA 95 + HB3 PHE 50 OK 47 99 48 100 1.9-5.9 278/2.5=98, 1714/1.8=81, 1711/2011=59, 1723/4.4=35...(10) QB ALA 95 - HB3 PHE 350 far 17 99 18 - 4.4-7.3 QG ARG 48 - HB3 PHE 350 far 3 100 3 - 4.5-8.3 QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.1-6.8 QG ARG 66 - HB3 PHE 350 far 0 65 0 - 5.9-8.7 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 7.3-9.8 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 7.4-11.7 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 8.4-12.2 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.9-11.2 Violated in 2 structures by 0.07 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HB3 PHE 50 far 17 100 18 - 2.8-6.2 QD1 LEU 68 + HB3 PHE 350 far 0 100 0 - 5.9-9.5 Violated in 20 structures by 1.42 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 6 assignments used, quality = 0.55: QD1 LEU 65 + HB3 PHE 50 OK 55 96 58 100 4.2-6.5 2.1/2011=97, 2396/2.5=94, ~2403=75, ~281=74...(9) QD1 LEU 65 - HB3 PHE 350 far 12 96 13 - 4.4-9.3 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.7-9.8 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.7-11.9 QD2 LEU 45 - HB3 PHE 350 far 0 96 0 - 8.8-13.2 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 9.1-11.4 Violated in 9 structures by 0.20 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.85: QD2 LEU 65 + HB3 PHE 50 OK 85 100 85 100 2.0-4.1 2403/2.5=78, 2370=75, 2014/1.8=62, 779/775=59...(11) QD2 LEU 65 - HB3 PHE 350 far 0 100 0 - 4.6-8.8 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 8.2-12.3 HG2 ARG 44 - HB3 PHE 350 far 0 97 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 8 assignments used, quality = 0.42: QB ALA 95 + HB2 PHE 50 OK 42 100 43 100 2.7-6.9 278/2.5=97, 1714=97, 2008/1.8=83, 1711/2014=56...(9) QB ALA 95 - HB2 PHE 350 far 7 100 8 - 4.9-8.0 QG ARG 48 - HB2 PHE 350 far 7 100 8 - 3.7-8.0 QG ARG 48 - HB2 PHE 50 far 2 100 3 - 5.1-7.2 QG ARG 66 - HB2 PHE 350 far 0 78 0 - 6.0-8.4 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 7.0-10.5 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 7.9-11.8 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 8.6-10.8 Violated in 4 structures by 0.15 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 5.50 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 68 + HB2 PHE 50 OK 90 100 90 100 2.7-4.8 2510/2.5=99, 2498/1.8=94, 2484=29, 2486/59=24 QD1 LEU 68 - HB2 PHE 350 far 0 100 0 - 6.4-10.5 Violated in 11 structures by 0.24 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.92 A increased from 4.38 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 1.6-5.0 2011/1.8=92, 2403/2.5=91, 779/772=74, 2035/3.0=66...(12) QD2 LEU 65 - HB2 PHE 350 far 0 100 0 - 5.8-8.9 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 7.3-12.4 Violated in 1 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 10 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.1-3.0 775=99, 772/1.8=86, 779/2011=34, ~81=30...(8) HE22 GLN 64 - HB3 PHE 50 far 8 63 13 - 2.7-7.8 HE22 GLN 64 - HB3 PHE 350 far 5 63 8 - 2.5-7.5 H PHE 50 - HB3 PHE 350 far 0 100 0 - 5.6-9.7 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 5.7-9.4 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 7.1-12.1 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 8.4-12.7 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 8.7-13.2 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 9.4-15.0 HE22 GLN 59 - HB3 PHE 50 far 0 92 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 1.6-3.8 4.6=100 H HIS 51 - HB3 PHE 350 far 10 100 10 - 5.0-8.9 H ALA 63 - HB3 PHE 50 far 7 99 8 - 5.1-8.4 H ALA 63 - HB3 PHE 350 lone 7 99 48 15 3.2-8.2 2406/2370=5, 75/2.5=5, 2024/1.8=4 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.0-12.7 H THR 56 - HB3 PHE 350 far 0 100 0 - 9.7-13.2 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 6 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.5=100 QD PHE 50 - HB3 PHE 350 far 0 100 0 - 4.1-8.1 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.1-8.9 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 6.3-10.7 HD2 HIS 51 - HB3 PHE 350 far 0 89 0 - 6.4-10.9 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 7.1-12.7 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB3 PHE 350 poor 7 99 33 21 3.1-10.1 263=14, 272/2370=8 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 9.9-14.7 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 8 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-2.9 772=100, 775/1.8=84, 4.5/781=32, ~81=30...(9) HE22 GLN 64 - HB2 PHE 50 far 6 63 10 - 1.5-7.6 HE22 GLN 64 - HB2 PHE 350 far 5 63 8 - 2.8-9.3 H PHE 50 - HB2 PHE 350 far 0 100 0 - 5.5-9.0 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 6.1-9.9 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 8.2-12.1 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 8.9-13.3 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 9.3-14.3 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 6 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.5=100 QD PHE 50 - HB2 PHE 350 far 0 100 0 - 5.0-7.9 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.0-9.0 HD2 HIS 51 - HB2 PHE 350 far 0 89 0 - 6.6-12.4 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 7.3-10.9 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB2 PHE 350 poor 20 100 20 - 3.6-9.8 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 2.3-4.0 4.6=100 H ALA 63 - HB2 PHE 350 lone 5 93 40 14 3.8-7.1 2018/1.8=6, 75/2.5=5, 2406/2359=2 H HIS 51 - HB2 PHE 350 far 2 97 3 - 5.2-9.6 H ALA 63 - HB2 PHE 50 far 2 93 3 - 5.3-9.5 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.50 A increased from 5.40 A): 1 out of 2 assignments used, quality = 0.78: H CYS 49 + HB3 PHE 50 OK 78 87 90 100 4.3-5.7 141/775=86, 2026/1.8=83, 756/3.0=66, 7.2=45...(7) H CYS 49 - HB3 PHE 350 far 0 87 0 - 6.7-11.7 Violated in 9 structures by 0.14 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.91: H CYS 49 + HB2 PHE 50 OK 91 96 95 100 4.1-5.6 141/772=93, 2025/1.8=79, 756/3.0=71, 7.2=43...(9) H CYS 49 - HB2 PHE 350 far 0 96 0 - 7.0-10.5 Violated in 4 structures by 0.05 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HE22 GLN 64 - HA PHE 50 far 8 63 13 - 3.6-8.0 HE22 GLN 64 - HA PHE 350 far 3 63 5 - 3.8-9.3 H PHE 50 - HA PHE 350 far 0 100 0 - 4.3-9.4 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 8.0-11.1 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.0-11.5 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 9.7-15.1 QD PHE 92 - HA PHE 350 far 0 85 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.1-2.9 3.7=100 HD2 HIS 51 - HA PHE 50 far 7 89 8 - 2.7-7.3 QD PHE 50 - HA PHE 350 far 0 100 0 - 5.0-8.7 HD2 HIS 51 - HA PHE 350 far 0 89 0 - 6.4-12.3 QE PHE 92 - HA PHE 50 far 0 60 0 - 8.7-12.6 QE PHE 92 - HA PHE 350 far 0 60 0 - 9.5-13.7 QE PHE 92 - HA GLU 99 far 0 45 0 - 9.8-13.2 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 6 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.3-2.5 796=100, 75/81=39, 781/3.0=35, 4.0/2038=24...(8) H ALA 63 - HA PHE 350 far 0 99 0 - 5.7-9.8 H HIS 51 - HA PHE 350 far 0 100 0 - 5.9-10.2 H ALA 63 - HA PHE 50 far 0 99 0 - 6.6-10.2 H THR 56 - HA GLU 399 far 0 85 0 - 8.7-15.2 H THR 56 - HA PHE 50 far 0 100 0 - 9.2-12.1 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 2.7-2.9 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 6 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.4-3.5 3.6=100 H ARG 103 - HA GLU 99 poor 20 98 20 - 3.8-5.0 QE PHE 47 - HA PHE 50 far 0 85 0 - 6.0-7.9 QE PHE 47 - HA PHE 350 far 0 85 0 - 6.4-9.5 H GLU 67 - HA PHE 50 far 0 61 0 - 7.6-11.3 H GLU 67 - HA PHE 350 far 0 61 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.04 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.88: H GLN 101 + HA GLU 99 OK 88 90 98 100 4.3-5.0 454/3.6=82, 453/3.0=65, 4.4/2034=52, 474/5.3=52...(14) H GLY 127 - HA GLU 99 far 0 98 0 - 6.6-17.9 H GLN 59 - HA PHE 350 far 0 81 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 5.42 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.73: H ALA 102 + HA GLU 99 OK 73 79 95 97 3.7-5.4 2241/3.4=61, 3437/5.4=53, 467/6.5=48, 3533/8.0=30...(7) H LEU 62 - HA PHE 50 far 0 65 0 - 7.2-9.8 H LEU 62 - HA PHE 350 far 0 65 0 - 7.8-11.2 H GLY 106 - HA GLU 99 far 0 52 0 - 8.6-10.2 H LEU 45 - HA PHE 50 far 0 87 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.11 A increased from 4.54 A): 1 out of 10 assignments used, quality = 0.97: QG2 ILE 100 + HA GLU 99 OK 97 100 98 100 4.2-4.9 1612/2.5=81, 1674/3.6=80, 1613/3.4=79, 422/5.3=62...(20) QD1 ILE 100 - HA GLU 99 far 5 71 8 - 4.4-6.5 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 6.1-8.4 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 6.5-8.9 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.6-11.2 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 8.0-10.9 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 8.2-10.5 HB3 LEU 96 - HA PHE 50 far 0 74 0 - 9.7-12.7 HB3 LEU 96 - HA GLU 399 far 0 92 0 - 9.7-13.4 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 3 assignments used, quality = 0.38: QD2 LEU 65 + HA PHE 50 OK 38 85 45 100 3.0-5.9 2403/81=80, 779/3.0=78, 2011/3.0=77, 2014/3.0=67...(9) QD2 LEU 65 - HA PHE 350 far 0 85 0 - 6.8-10.4 HG2 ARG 44 - HA PHE 50 far 0 81 0 - 8.5-13.2 Violated in 8 structures by 0.17 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 350 far 0 65 0 - 7.8-12.5 QD1 LEU 62 + HA PHE 50 far 0 65 0 - 7.9-11.6 Violated in 20 structures by 3.32 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 2 assignments used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 HIS 51 - HB3 HIS 351 far 12 100 13 - 2.2-10.4 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 5 assignments used, quality = 0.75: HA PHE 50 + HB3 HIS 51 OK 75 97 80 96 3.9-4.6 796/2055=72, 2041/1.8=58, 6.2=43, 81/6.4=36 HA PHE 50 - HB3 HIS 351 far 0 97 0 - 5.1-10.4 HA GLN 64 - HB3 HIS 51 far 0 97 0 - 6.1-9.2 HA GLN 64 - HB3 HIS 351 far 0 97 0 - 7.0-10.2 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.7 3.0=100 HA HIS 51 - HB3 HIS 351 far 7 100 8 - 2.8-8.8 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 4 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 HIS 351 far 10 100 10 - 2.2-10.4 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 6.5-9.0 HB3 CYS 49 - HB2 HIS 351 far 0 100 0 - 7.4-14.9 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.48 A increased from 4.62 A): 1 out of 5 assignments used, quality = 0.97: HA PHE 50 + HB2 HIS 51 OK 97 97 100 100 3.9-5.5 2038/1.8=96, 796/782=90, 6.2=71, 81/6.4=53 HA PHE 50 - HB2 HIS 351 far 2 97 3 - 5.7-11.7 HA GLN 64 - HB2 HIS 51 far 0 97 0 - 6.0-9.9 HA GLN 64 - HB2 HIS 351 far 0 97 0 - 6.9-10.2 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 9.2-16.1 Violated in 1 structures by 0.01 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 64 + HB3 HIS 51 far 2 100 3 - 4.6-7.0 HB2 GLN 64 + HB3 HIS 351 far 0 100 0 - 6.3-8.9 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 8.5-10.8 Violated in 20 structures by 1.16 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 9 assignments used, quality = 0.00: QG GLU 53 + HB3 HIS 351 poor 20 100 20 - 3.0-7.4 HB3 GLN 64 + HB3 HIS 51 far 7 98 8 - 4.0-7.7 QG GLU 53 + HB3 HIS 51 far 5 100 5 - 4.6-6.5 HB2 GLU 60 + HB3 HIS 351 far 0 73 0 - 5.0-7.7 HB2 GLU 60 + HB3 HIS 51 far 0 73 0 - 6.0-9.0 HB3 GLN 64 + HB3 HIS 351 far 0 98 0 - 6.4-8.8 QB GLU 67 + HB3 HIS 51 far 0 63 0 - 8.7-12.2 QB GLU 67 + HB3 HIS 351 far 0 63 0 - 9.7-12.3 QG GLU 90 + HB3 HIS 51 far 0 97 0 - 9.9-18.9 Violated in 5 structures by 0.11 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: HB3 GLU 60 - HB3 HIS 351 poor 17 81 25 85 3.5-6.5 2049/1.8=75, 794/4.6=39 HB3 GLU 60 - HB3 HIS 51 far 0 81 0 - 5.1-8.7 HG3 GLN 101 - HB3 HIS 51 far 0 65 0 - 7.6-15.3 QB GLU 54 - HB3 HIS 351 far 0 99 0 - 8.7-12.5 HB3 PRO 97 - HB3 HIS 51 far 0 98 0 - 9.8-13.3 QB GLU 54 - HB3 HIS 51 far 0 99 0 - 9.9-11.5 Violated in 11 structures by 0.44 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 91 + HB3 HIS 51 far 2 92 3 - 4.2-12.5 HG LEU 96 + HB3 HIS 51 far 0 81 0 - 6.2-13.4 HG2 GLN 91 + HB3 HIS 351 far 0 92 0 - 9.0-15.0 Violated in 19 structures by 3.89 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 48 + HB3 HIS 351 far 5 100 5 - 4.5-11.1 QB ALA 95 + HB3 HIS 51 far 2 97 3 - 2.2-7.8 QB ALA 95 + HB3 HIS 351 far 2 97 3 - 4.0-9.2 QG ARG 48 + HB3 HIS 51 far 0 100 0 - 6.0-10.4 QG ARG 46 + HB3 HIS 51 far 0 71 0 - 9.0-12.2 Violated in 19 structures by 1.30 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 4.7-7.1 HB2 GLN 64 + HB2 HIS 351 far 0 100 0 - 6.5-9.6 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 7.1-10.8 QG GLU 54 + HB2 HIS 351 far 0 93 0 - 9.0-12.1 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 9.1-13.8 HG2 PRO 58 + HB2 HIS 51 far 0 89 0 - 9.4-13.7 HB VAL 119 + HB2 HIS 51 far 0 99 0 - 9.7-16.1 Violated in 20 structures by 1.29 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.50 A increased from 4.56 A): 1 out of 9 assignments used, quality = 0.74: QG GLU 53 + HB2 HIS 51 OK 74 83 90 99 3.5-5.9 2086=80, 2089/4.0=64, 2084/6.0=43, 2092/5.3=39...(7) HB2 GLU 60 - HB2 HIS 51 poor 20 99 20 - 4.5-7.3 HB2 GLU 60 - HB2 HIS 351 far 12 99 13 - 4.3-7.9 HB3 GLN 64 - HB2 HIS 51 far 12 99 13 - 4.3-8.3 QG GLU 53 - HB2 HIS 351 lone 3 83 33 11 3.2-8.8 2088/7.1=4, 2086=3, 8.6/86=2 HB3 GLN 64 - HB2 HIS 351 far 2 99 3 - 5.7-9.3 QB GLN 59 - HB2 HIS 351 far 0 76 0 - 7.2-10.2 QB GLN 59 - HB2 HIS 51 far 0 76 0 - 8.0-10.0 QB GLU 67 - HB2 HIS 51 far 0 97 0 - 9.2-12.9 Violated in 3 structures by 0.07 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 1 out of 8 assignments used, quality = 0.22: HB3 GLU 60 + HB2 HIS 351 OK 22 81 30 90 3.0-6.5 2044/1.8=83, 794/4.6=42 HB3 GLU 60 - HB2 HIS 51 far 12 81 15 - 3.5-7.7 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 6.7-14.8 HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 8.5-12.6 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.6-10.6 QB GLU 54 - HB2 HIS 351 far 0 99 0 - 9.1-13.1 HB3 PRO 97 - HB2 HIS 351 far 0 98 0 - 9.5-14.1 HG LEU 68 - HB2 HIS 51 far 0 93 0 - 9.9-13.4 Violated in 14 structures by 0.47 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 6 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 51 far 17 95 18 - 4.6-6.7 HB3 GLU 53 + HB2 HIS 351 far 2 95 3 - 5.1-12.1 QB ARG 48 + HB2 HIS 351 far 0 100 0 - 6.6-10.1 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 8.2-9.8 HB2 LEU 62 + HB2 HIS 51 far 0 71 0 - 8.7-12.8 HB2 LEU 62 + HB2 HIS 351 far 0 71 0 - 9.4-13.8 Violated in 16 structures by 0.51 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 7 assignments used, quality = 0.26: QB ALA 95 + HB2 HIS 351 OK 26 99 30 87 3.1-8.9 8165/6.7=44, 8175/7.1=36, 787/782=27, 8166/6.0=25...(6) QB ALA 95 - HB2 HIS 51 far 7 99 8 - 1.8-7.6 QG ARG 48 - HB2 HIS 351 far 5 96 5 - 5.4-11.9 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 6.7-10.7 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 8.5-14.3 QG ARG 66 - HB2 HIS 51 far 0 92 0 - 9.7-14.3 HG LEU 45 - HB2 HIS 51 far 0 98 0 - 9.8-15.9 Violated in 20 structures by 3.56 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.0-3.8 4.0=100 QD PHE 50 + HB3 HIS 51 OK 37 95 43 92 3.2-4.8 81/2038=53, 75/4.0=53, 6.4=33, 2056/1.8=21...(6) QD PHE 50 - HB3 HIS 351 far 2 95 3 - 3.6-8.2 HD2 HIS 51 - HB3 HIS 351 lone 1 100 33 4 1.8-10.2 4.6/651=2, 2056/1.8=1 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 6.9-13.3 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 3.3-4.6 4.3=100 H TYR 52 - HB3 HIS 351 far 7 100 8 - 3.5-9.1 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 7 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.3-3.7 4.0=94, 782/1.8=82, 796/2038=45, 320/4.0=29...(8) H HIS 51 - HB3 HIS 351 far 5 99 5 - 3.8-8.6 H THR 56 - HB3 HIS 351 far 0 90 0 - 5.7-10.9 H ALA 63 - HB3 HIS 351 far 0 100 0 - 7.8-10.7 H ALA 63 - HB3 HIS 51 far 0 100 0 - 7.9-10.3 H THR 56 - HB3 HIS 51 far 0 90 0 - 8.0-10.5 H GLU 90 - HB3 HIS 51 far 0 92 0 - 9.7-17.8 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-3.9 4.0=100 QD PHE 50 + HB2 HIS 51 OK 38 95 45 90 3.0-4.9 75/782=54, 81/2041=41, 6.4=33, 2052/1.8=21...(6) QD PHE 50 - HB2 HIS 351 far 2 95 3 - 4.1-8.6 HD2 HIS 51 - HB2 HIS 351 lone 2 100 33 5 1.9-11.7 4.6/86=3, 2089/2086=1 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 6.3-12.4 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 9.4-12.9 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 6 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.7-4.1 782=98, 2055/1.8=74, 796/2041=32, 320/4.0=28...(7) H HIS 51 - HB2 HIS 351 far 2 99 3 - 3.9-10.0 H THR 56 - HB2 HIS 351 far 0 90 0 - 6.1-10.4 H THR 56 - HB2 HIS 51 far 0 90 0 - 6.4-9.2 H ALA 63 - HB2 HIS 51 far 0 100 0 - 7.1-9.5 H ALA 63 - HB2 HIS 351 far 0 100 0 - 7.9-11.2 Violated in 1 structures by 0.01 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.56 A increased from 4.30 A): 1 out of 2 assignments used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 1.7-4.4 4.3=100 H TYR 52 - HB2 HIS 351 far 12 99 13 - 1.8-8.6 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.9-3.9 1713=69, 246/2.1=55, 8166/2.5=36, 5.7/1749=34...(18) QB ALA 95 + QB TYR 352 OK 50 100 50 100 1.8-4.7 8175/2.1=86, 8176/3.9=51, 8164/262=44, 8166/2.5=40...(13) QG ARG 48 - QB TYR 52 far 0 100 0 - 7.2-10.2 QG ARG 48 - QB TYR 352 far 0 100 0 - 8.1-11.3 QG ARG 66 - QB TYR 352 far 0 76 0 - 9.1-12.3 QG ARG 66 - QB TYR 52 far 0 76 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 5.50 A increased from 4.63 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + QB TYR 52 OK 87 100 88 100 3.7-4.8 1749=100, 252/2.1=97, 3.7/3343=62, 240/3.9=62...(14) QD2 LEU 96 - QB TYR 352 far 12 100 13 - 4.6-7.2 Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 5.43 A increased from 4.82 A): 3 out of 15 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 97 99 98 100 2.7-5.6 3426/2.1=72, ~241=71, 1.8/3382=71, ~3421=70...(11) HD3 PRO 58 + QB TYR 52 OK 44 100 48 94 3.7-6.0 ~245=66, 2161/2.1=47, 2160/3.9=39, 1751/1749=20...(6) HD3 PRO 58 + QB TYR 352 OK 31 100 40 78 3.1-6.8 2161/2.1=30, 2160/3.9=20, 1751/1749=20, 1751/8179=19...(8) HD2 PRO 97 - QB TYR 352 far 12 99 13 - 4.5-8.4 HA GLU 54 - QB TYR 52 far 11 85 13 - 5.2-6.5 HA3 GLY 94 - QB TYR 352 far 7 73 10 - 5.2-10.4 HA GLU 54 - QB TYR 352 far 2 85 3 - 5.4-9.7 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.0-8.4 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 6.3-9.2 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 6.4-10.5 HA ARG 48 - QB TYR 52 far 0 78 0 - 7.0-10.0 HD2 PRO 126 - QB TYR 52 far 0 97 0 - 9.0-20.2 HA ARG 48 - QB TYR 352 far 0 78 0 - 9.0-10.6 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.1-13.6 HA GLU 113 - QB TYR 352 far 0 93 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 1 out of 18 assignments used, quality = 0.24: QB ALA 117 + HA GLU 114 OK 24 59 78 53 1.7-3.1 2.9/577=34, 155=12, 5.8/3882=8, 1696/5.4=8 QB ALA 63 - HA GLN 64 far 2 62 3 - 3.6-4.2 QG ARG 108 - HA GLU 414 far 0 65 0 - 3.9-10.8 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.5-7.8 QB ALA 63 - HA GLN 364 far 0 62 0 - 4.8-7.0 HB3 LEU 68 - HA GLN 364 far 0 50 0 - 5.3-8.0 QB ALA 117 - HA GLU 414 far 0 59 0 - 5.8-9.0 QB ALA 63 - HA TYR 352 far 0 95 0 - 5.8-7.9 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 6.8-11.3 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.8-8.3 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.0-9.0 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.3-12.1 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 7.5-11.9 QB ALA 63 - HA GLU 114 far 0 60 0 - 7.7-10.2 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.0-10.5 HG3 ARG 70 - HA GLN 364 far 0 67 0 - 8.2-13.9 HB2 LEU 96 - HA GLU 114 far 0 65 0 - 9.5-13.8 QB ALA 117 - HA TYR 52 far 0 93 0 - 9.8-12.7 Violated in 10 structures by 0.43 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 QD TYR 52 - QB TYR 352 far 10 98 10 - 3.2-6.6 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 10 100 10 - 4.0-7.4 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 50 + QB TYR 52 OK 96 97 100 100 1.5-5.1 72/2.5=92, 262=84, 797/4.0=50, 266/1602=43...(9) QE PHE 50 - QB TYR 352 poor 7 97 28 28 3.0-8.2 267/1713=14, 1723/1713=13, 263/8.6=3 Violated in 1 structures by 0.01 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 2.1-2.7 3.4=100 H TYR 52 - QB TYR 352 far 7 100 8 - 2.9-7.3 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.2-4.0 4.0=100 H GLU 53 - QB TYR 352 far 10 100 10 - 1.9-7.5 H GLU 54 - QB TYR 52 far 9 93 10 - 4.3-6.5 H GLU 54 - QB TYR 352 far 0 93 0 - 5.3-10.3 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.06 A increased from 4.76 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + HA TYR 52 OK 97 100 98 100 4.6-5.3 2.2/41=85, 5.7=72, ~149=55, ~62=55...(13) QE TYR 52 - HA TYR 352 far 7 100 8 - 3.6-8.1 Violated in 1 structures by 0.01 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.6-3.2 3.7=100 QD TYR 52 - HA TYR 352 far 7 92 8 - 2.5-6.5 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.3-12.1 QD TYR 52 - HA GLN 364 far 0 59 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.94 A increased from 4.65 A): 3 out of 13 assignments used, quality = 0.97: HD2 HIS 51 + HA TYR 52 OK 86 100 90 95 3.4-4.8 2089/2084=63, 69=58, 152/2.9=34, 320/6.3=32...(6) QD PHE 50 + HA TYR 52 OK 70 97 73 99 3.5-5.6 2.2/72=75, ~262=53, ~2065=44, 75/6.3=38...(13) QD PHE 50 + HA GLN 64 OK 26 64 40 99 3.7-6.1 275/3.0=74, 276/3.0=71, ~264=54, 284/6.5=38...(8) QD PHE 50 - HA GLN 364 poor 18 64 28 - 3.8-5.9 HD2 HIS 51 - HA TYR 352 far 10 100 10 - 4.2-9.6 QE PHE 92 - HA GLU 114 far 7 59 13 - 3.6-7.1 QE PHE 92 - HA GLU 414 far 0 59 0 - 5.5-10.3 QD PHE 50 - HA TYR 352 far 0 97 0 - 5.9-7.7 QE PHE 92 - HA TYR 52 far 0 93 0 - 5.9-9.2 QE PHE 92 - HA TYR 352 far 0 93 0 - 6.9-11.1 HD2 HIS 51 - HA GLN 364 far 0 70 0 - 8.2-12.2 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.2-12.0 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.88 A increased from 4.11 A): 2 out of 4 assignments used, quality = 0.95: QE PHE 50 + HA TYR 52 OK 94 100 95 99 2.1-4.7 72=78, 262/2.5=77, 797/2073=53, 2.2/2070=28...(8) QE PHE 50 + HA GLN 64 OK 22 69 33 99 3.2-6.9 264/3.0=83, ~275=49, ~276=46, 271/6.5=37...(10) QE PHE 50 - HA TYR 352 far 2 100 3 - 4.4-8.4 QE PHE 50 - HA GLN 364 far 0 69 0 - 6.1-7.9 Violated in 3 structures by 0.03 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 2.9=100 H TYR 52 - HA TYR 352 far 12 100 13 - 3.0-5.8 H TYR 52 - HA GLN 364 far 0 69 0 - 7.5-10.2 H GLN 71 - HA GLN 64 far 0 68 0 - 7.8-9.7 H TYR 52 - HA GLN 64 far 0 69 0 - 9.3-12.0 H GLN 71 - HA GLN 364 far 0 68 0 - 9.6-12.5 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 5 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.2 799=94, 61/3.7=37, 2093/2084=32, 803/6.1=15...(7) H GLU 54 - HA TYR 52 far 0 93 0 - 4.5-6.4 H GLU 53 - HA TYR 352 far 0 100 0 - 4.5-9.6 H GLU 54 - HA TYR 352 far 0 93 0 - 6.7-10.2 H ARG 44 - HA GLN 364 far 0 41 0 - 8.4-10.2 Violated in 2 structures by 0.01 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.6-4.0 1624=98, 1294/3.0=79, ~1693=39, ~533=33...(8) QG2 THR 56 + HA GLU 53 OK 25 65 40 95 3.7-6.2 ~2102=35, ~2103=34, ~2120=32, ~2101=31...(15) QG2 THR 56 - HA GLU 353 far 11 65 18 - 2.8-6.3 QG2 THR 56 - HA ALA 117 far 0 62 0 - 5.7-9.9 QB ALA 116 - HA ALA 417 far 0 96 0 - 6.0-8.1 QG2 THR 56 - HA ALA 417 far 0 62 0 - 8.3-13.7 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.0-11.6 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 8 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 53 - QG GLU 353 far 0 100 0 - 3.2-10.4 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 7.1-9.6 HB3 ARG 124 - QG GLU 53 far 0 100 0 - 8.1-15.1 HB ILE 100 - QG GLU 353 far 0 81 0 - 8.7-14.1 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 9.0-16.6 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.5-12.7 QB ARG 48 - QG GLU 353 far 0 97 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.96: QB ALA 55 + QG GLU 53 OK 96 99 98 100 2.0-3.7 1710=90, 1709/2.5=59, 1707/814=41, 5.2/2078=27...(11) QB ALA 55 - QG GLU 353 far 0 99 0 - 4.6-8.8 Violated in 2 structures by 0.07 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.99: QG2 THR 56 + QG GLU 53 OK 99 99 100 100 1.7-3.8 2.1/2103=68, 2582/2.5=59, 1766=55, 818/814=46...(18) QG2 THR 56 - QG GLU 353 far 7 99 8 - 3.8-7.1 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 10.0-15.0 Violated in 1 structures by 0.01 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 4 assignments used, quality = 0.00: QG2 ILE 100 + QG GLU 353 far 0 87 0 - 6.7-12.0 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 7.5-10.0 HB3 LEU 96 + QG GLU 353 far 0 100 0 - 7.9-12.8 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 7.9-9.3 Violated in 20 structures by 2.81 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 6 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 QG GLU 53 - HB3 GLU 353 far 2 100 3 - 3.2-10.4 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 3.5-7.7 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 5.9-8.8 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 6.0-9.9 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 8.4-14.5 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 4 assignments used, quality = 0.86: QG2 THR 56 + HB3 GLU 53 OK 86 93 93 100 3.8-6.2 2582/1.8=97, 2078/2.5=92, 2.1/2101=81, ~2102=71...(16) QG2 THR 56 - HB3 GLU 353 poor 19 93 20 - 3.9-7.8 Violated in 3 structures by 0.09 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.40: QG2 THR 56 + HB2 GLU 53 OK 40 93 43 100 3.5-5.9 2078/2.5=72, 2.1/2102=55, 2081/1.8=52, 818/815=47...(17) ?HB3 LEU 73 - QB ARG 70 far 11 71 15 - 3.8-6.0 QG2 THR 56 - HB2 GLU 353 far 0 93 0 - 5.0-8.4 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 7.9-13.0 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.2-11.7 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 8.7-13.2 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 9.6-14.4 Violated in 19 structures by 1.05 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 11 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.2 2.5=100 ?HB3 LEU 73 - QB ARG 370 poor 17 43 40 - 1.6-6.2 HG3 ARG 70 - QB ARG 370 far 0 72 0 - 6.1-9.9 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.4-10.1 QB ALA 63 - QB ARG 370 far 0 86 0 - 7.8-10.2 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 7.9-13.6 QB ALA 63 - QB ARG 70 far 0 86 0 - 8.3-10.6 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 9.7-13.1 QB ALA 63 - HB2 GLU 353 far 0 100 0 - 9.9-12.5 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.92: HA TYR 52 + QG GLU 53 OK 92 100 98 95 3.3-4.3 2073/2093=71, 3.7/2088=32, 2068/2087=29, 6.5=27...(7) HA TYR 52 - QG GLU 353 far 2 100 3 - 4.4-9.2 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.2-7.9 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 7.5-11.8 Violated in 3 structures by 0.06 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 1 out of 10 assignments used, quality = 0.97: HA GLU 54 + QG GLU 53 OK 97 100 98 100 3.7-5.5 5.0/2077=71, 2186/814=65, 5.6/2093=64, 2183/2087=60...(19) HD2 PRO 97 - QG GLU 353 poor 18 99 28 66 4.8-9.9 3428/823=50, 813/814=9, 3426/6.4=8, 3423/8.2=6...(7) HA GLU 54 - QG GLU 353 far 7 100 8 - 4.3-11.0 HD3 PRO 58 - QG GLU 353 far 0 97 0 - 6.3-10.4 HD2 PRO 97 - QG GLU 53 far 0 99 0 - 6.8-8.3 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.9-7.8 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 7.1-12.5 HD2 PRO 126 - QG GLU 53 far 0 100 0 - 8.6-19.2 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 9.0-12.4 QA GLY 128 - QG GLU 53 far 0 96 0 - 9.0-22.4 Violated in 2 structures by 0.02 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.90: HB2 HIS 51 + QG GLU 53 OK 90 100 90 100 3.5-5.9 2048=79, 4.0/2089=78, 5.3/258=57, 6.0/2084=52...(7) HB2 HIS 51 - QG GLU 353 lone 3 100 33 10 3.2-8.8 6.8/2088=5, 2048=3 Violated in 3 structures by 0.07 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 = 0.59: QE TYR 52 + QG GLU 53 OK 59 99 60 100 4.5-6.1 2.2/2088=68, 2068/2084=64, 2183/2085=51, 6.6/2093=50...(11) QE TYR 52 - QG GLU 353 far 10 99 10 - 1.7-9.3 Violated in 17 structures by 0.43 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 5.43 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.3-4.8 61/2093=89, 3.7/2084=79, 2.2/2087=76, 63/2091=71...(11) QD TYR 52 - QG GLU 353 poor 17 99 30 57 1.7-7.9 44/2107=46, 248/1766=13, 3426/2085=6, 6.8/2086=1 Violated in 2 structures by 0.01 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.70: HD2 HIS 51 + QG GLU 53 OK 70 100 88 80 2.2-4.9 4.2/258=45, 4.0/2086=33, 69/2084=22, 8.1/2088=11...(6) HD2 HIS 51 - QG GLU 353 far 15 100 15 - 2.4-9.9 QD PHE 50 - QG GLU 53 far 0 93 0 - 5.7-7.3 QD PHE 50 - QG GLU 353 far 0 93 0 - 6.7-9.5 QE PHE 92 - QG GLU 53 far 0 97 0 - 8.6-11.1 QE PHE 92 - QG GLU 353 far 0 97 0 - 9.0-13.0 Violated in 3 structures by 0.13 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 poor 17 76 23 - 5.1-6.6 QE PHE 50 + QG GLU 353 far 0 76 0 - 6.9-10.2 Violated in 20 structures by 0.92 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.94: H THR 56 + QG GLU 53 OK 94 95 100 100 1.5-2.9 814=91, 3.6/2077=60, 815/2.5=59, 2119/2103=52...(12) H HIS 51 - QG GLU 53 far 2 100 3 - 4.1-6.0 H THR 56 - QG GLU 353 far 0 95 0 - 4.9-8.7 H HIS 51 - QG GLU 353 far 0 100 0 - 6.0-9.8 H ALA 63 - QG GLU 53 far 0 100 0 - 8.6-11.4 H ALA 63 - QG GLU 353 far 0 100 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 5.50 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.92: HE1 HIS 51 + QG GLU 53 OK 92 100 93 100 2.7-5.4 260/2.5=91, 258=89, 64/3.3=83, 4.2/2089=74 HE1 HIS 51 - QG GLU 353 lone 1 100 38 4 2.7-7.4 5.3/2086=2 H GLN 64 - QG GLU 53 far 0 68 0 - 8.4-11.2 Violated in 9 structures by 0.13 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.98: H GLU 53 + QG GLU 53 OK 98 100 100 98 1.5-2.6 801=62, 803/2.5=51, 802/2.5=48, 2073/2084=38...(13) H GLU 54 - QG GLU 353 far 7 97 8 - 2.5-9.8 H GLU 54 - QG GLU 53 far 7 97 8 - 2.7-4.5 H GLU 53 - QG GLU 353 far 0 100 0 - 3.8-10.1 Violated in 1 structures by 0.01 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.79: H THR 56 + HB3 GLU 53 OK 79 85 93 100 3.7-4.8 816=85, 2091/2.5=84, 815/1.8=77, 2119/2101=56...(13) H THR 56 - HB3 GLU 353 far 2 85 3 - 5.1-8.6 H HIS 51 - HB3 GLU 53 far 0 97 0 - 5.8-7.9 H HIS 51 - HB3 GLU 353 far 0 97 0 - 7.6-12.9 Violated in 3 structures by 0.10 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 5 assignments used, quality = 0.99: H GLU 53 + HB3 GLU 53 OK 98 99 100 99 2.2-3.5 803=80, 2093/2.5=65, 802/1.8=61, 2073/6.1=21...(9) H GLU 54 + HB3 GLU 53 OK 61 89 73 94 3.3-4.3 718/3.0=52, 4.6=47, 4.6/803=33, 2097/1.8=32...(10) H GLU 53 - HB3 GLU 353 far 0 99 0 - 4.6-11.5 H GLU 54 - HB3 GLU 353 far 0 89 0 - 4.7-12.8 H ARG 44 - HG2 ARG 78 far 0 40 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 1 out of 7 assignments used, quality = 0.97: H THR 56 + HB2 GLU 53 OK 97 99 98 100 2.1-4.0 815=94, 2091/2.5=83, 816/1.8=79, 1707/1709=74...(13) H THR 56 - HB2 GLU 353 far 2 99 3 - 5.0-9.5 H HIS 51 - HB2 GLU 53 far 0 100 0 - 7.1-9.1 H GLU 90 - QB ARG 70 far 0 58 0 - 7.8-10.3 H HIS 51 - HB2 GLU 353 far 0 100 0 - 9.2-13.4 H ALA 63 - QB ARG 70 far 0 86 0 - 9.4-12.2 H ALA 63 - QB ARG 370 far 0 86 0 - 9.7-12.9 Violated in 2 structures by 0.02 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 2 out of 6 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 95 99 98 98 3.2-3.8 4.0=67, 803/1.8=63, 2093/2.5=62, 2073/6.1=19...(8) H GLU 54 + HB2 GLU 53 OK 72 89 88 93 2.1-3.3 718/3.0=49, 4.6=44, 4.6/802=30, 2095/1.8=27...(10) H GLU 54 - HB2 GLU 353 far 2 89 3 - 3.4-12.3 H ARG 44 - QB ARG 370 far 0 46 0 - 4.3-7.8 H GLU 53 - HB2 GLU 353 far 0 99 0 - 5.6-12.6 H ARG 44 - QB ARG 70 far 0 46 0 - 6.1-9.2 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.77: H GLN 71 + QB ARG 70 OK 52 53 100 99 2.2-3.0 4.0=83, 222/3.3=40, 5.0/2581=30, 274/3.2=30...(13) H ARG 74 + QB ARG 70 OK 51 74 73 96 2.5-4.9 2610/2.5=57, 3659/2.5=36, 2605/3.2=35, 995=31...(12) H ARG 74 - QB ARG 370 far 0 74 0 - 4.3-8.1 H GLN 71 - QB ARG 370 far 0 53 0 - 6.1-7.8 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 2.3-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 84 89 100 95 2.1-2.5 718=87, 2097/3.0=22, 2095/3.0=19, 3.0/2182=17...(8) H GLU 53 - HA GLU 353 far 2 99 3 - 3.5-10.0 H GLU 54 - HA GLU 353 far 0 89 0 - 6.1-10.8 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.86 A increased from 4.58 A): 1 out of 6 assignments used, quality = 0.87: HB3 GLU 53 + HB THR 56 OK 87 97 90 100 3.1-5.3 1.8/2102=91, 2.5/2103=87, 2081/2.1=66, ~2582=65...(17) HB3 GLU 53 - HB THR 356 far 7 97 8 - 4.4-8.7 HG2 ARG 123 - HB THR 356 far 0 83 0 - 7.2-14.9 HG2 ARG 123 - HB THR 56 far 0 83 0 - 7.4-10.5 HB3 ARG 124 - HB THR 56 far 0 100 0 - 7.6-16.0 HB ILE 100 - HB THR 356 far 0 95 0 - 9.0-14.5 Violated in 3 structures by 0.17 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.31 A increased from 4.06 A): 1 out of 9 assignments used, quality = 0.68: HB2 GLU 53 + HB THR 56 OK 68 78 88 100 1.9-4.7 2.5/2103=74, 2582/2.1=66, 1.8/2101=63, 815/4.1=49...(15) HB3 GLU 60 - HB THR 56 far 17 98 18 - 3.9-5.8 QB GLU 54 - HB THR 356 far 2 78 3 - 4.4-9.4 HB2 GLU 53 - HB THR 356 far 2 78 3 - 4.5-9.6 HB3 GLU 60 - HB THR 356 far 0 98 0 - 5.3-9.7 QB GLU 54 - HB THR 56 far 0 78 0 - 5.7-7.0 QB ARG 123 - HB THR 56 far 0 78 0 - 7.4-10.1 QB ARG 123 - HB THR 356 far 0 78 0 - 7.7-15.0 HB3 PRO 126 - HB THR 56 far 0 93 0 - 8.6-23.5 Violated in 4 structures by 0.31 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 100 100 100 100 1.5-2.3 2078/2.1=72, 2.5/2102=59, 2.5/2101=49, 2091/2119=48...(16) HB2 GLU 60 - HB THR 56 far 12 78 15 - 3.6-5.5 QG GLU 53 - HB THR 356 far 5 100 5 - 3.6-8.7 HB2 GLU 60 - HB THR 356 far 0 78 0 - 5.5-10.7 HB3 GLN 64 - HB THR 56 far 0 99 0 - 9.3-11.5 Violated in 1 structures by 0.01 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 60 + HB THR 56 far 7 100 8 - 2.2-6.3 HG2 GLU 60 + HB THR 356 far 0 100 0 - 4.6-11.6 HB2 PRO 58 + HB THR 356 far 0 92 0 - 7.2-12.1 HB2 PRO 58 + HB THR 56 far 0 92 0 - 8.3-9.9 Violated in 20 structures by 1.00 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.62 A increased from 4.34 A): 1 out of 8 assignments used, quality = 0.90: HG3 GLU 60 + HB THR 56 OK 90 95 95 100 2.6-4.7 1765/2.1=88, ~2231=64, ~1767=51, ~2233=48...(11) HG3 GLU 60 - HB THR 356 far 2 95 3 - 3.7-11.3 QG GLU 99 - HB THR 356 far 0 60 0 - 6.8-12.1 HB2 PRO 58 - HB THR 356 far 0 68 0 - 7.2-12.1 HB2 PRO 58 - HB THR 56 far 0 68 0 - 8.3-9.9 HG2 GLN 101 - HB THR 56 far 0 99 0 - 9.1-14.8 QG GLU 99 - HB THR 56 far 0 60 0 - 9.5-13.3 HG2 GLN 101 - HB THR 356 far 0 99 0 - 9.8-14.4 Violated in 3 structures by 0.08 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.7-4.1 4.5=84, 1707/3.0=76, 8150/3.0=51, 5.2/704=45...(11) QB ALA 55 - HA THR 356 far 0 100 0 - 5.9-8.6 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 5 assignments used, quality = 0.97: QG GLU 53 + HA THR 56 OK 95 100 95 100 2.3-4.6 2103/112=74, 2091/3.0=72, 2078/3.2=71, 2077/2106=60...(20) HB2 GLU 60 + HA THR 56 OK 51 78 65 99 3.4-6.9 2236/3.2=57, ~1767=52, ~2233=49, 3.0/2108=48...(10) QG GLU 53 - HA THR 356 far 10 100 10 - 4.5-6.4 HB2 GLU 60 - HA THR 356 far 0 78 0 - 6.1-8.9 HB3 GLN 64 - HA THR 56 far 0 99 0 - 9.8-12.2 Violated in 2 structures by 0.03 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.50 A increased from 5.02 A): 1 out of 5 assignments used, quality = 0.85: HG3 GLU 60 + HA THR 56 OK 85 100 85 100 2.7-6.4 2229/3.2=91, 824/3.6=72, ~2231=69, 2105/112=62...(12) HG3 GLU 60 - HA THR 356 far 2 100 3 - 5.4-9.8 QG GLU 99 - HA THR 356 far 2 97 3 - 5.3-11.5 HG2 GLN 101 - HA THR 356 far 0 71 0 - 8.8-14.2 QG GLU 99 - HA THR 56 far 0 97 0 - 10.0-12.9 Violated in 7 structures by 0.21 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.50 A increased from 5.04 A): 2 out of 10 assignments used, quality = 0.75: HB2 GLU 53 + HA THR 56 OK 52 87 60 100 3.8-6.6 2102/112=89, 815/3.0=88, 2582/3.2=82, ~816=61...(17) HB3 GLU 60 + HA THR 56 OK 47 95 50 100 3.4-7.0 1767/704=95, 3.0/2108=70, ~2465=69, ~2236=69...(10) QB GLU 54 - HA THR 356 poor 14 68 20 - 3.3-7.6 HB2 GLU 53 - HA THR 356 far 13 87 15 - 3.9-7.0 QB ARG 123 - HA THR 56 far 7 87 8 - 5.1-9.2 QB ARG 123 - HA THR 356 far 2 87 3 - 5.3-13.2 HB3 GLU 60 - HA THR 356 far 0 95 0 - 6.4-9.0 QB GLU 54 - HA THR 56 far 0 68 0 - 6.6-7.3 HB3 PRO 126 - HA THR 56 far 0 97 0 - 6.8-22.2 HB2 ARG 103 - HA THR 356 far 0 100 0 - 9.9-18.5 Violated in 3 structures by 0.06 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 5 assignments used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 7 89 8 - 5.2-9.3 HG2 ARG 123 + HA THR 356 far 4 89 5 - 4.6-13.0 HB ILE 100 + HA THR 356 far 0 73 0 - 7.0-12.8 HB ILE 100 + HA THR 56 far 0 73 0 - 9.0-13.5 HB2 LEU 122 + HA THR 356 far 0 98 0 - 9.7-17.5 Violated in 20 structures by 7.12 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 54 + HA THR 356 poor 19 97 20 - 1.6-7.3 HD2 PRO 97 + HA THR 356 far 9 76 13 - 2.8-9.0 HD3 PRO 58 + HA THR 356 far 5 68 8 - 3.5-10.0 HD2 PRO 126 + HA THR 56 far 0 85 0 - 5.3-20.0 HD3 PRO 58 + HA THR 56 far 0 68 0 - 6.0-7.5 HA GLU 54 + HA THR 56 far 0 97 0 - 6.2-6.9 HD3 PRO 98 + HA THR 356 far 0 99 0 - 7.6-13.1 HD2 PRO 97 + HA THR 56 far 0 76 0 - 8.2-11.3 Violated in 20 structures by 1.08 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 6 assignments used, quality = 0.00: HB2 ARG 124 + QB ALA 55 far 0 100 0 - 5.2-11.7 HG LEU 96 + QB ALA 355 far 0 83 0 - 7.3-14.0 QB ALA 61 + QB ALA 55 far 0 100 0 - 7.9-10.0 QB ALA 61 + QB ALA 355 far 0 100 0 - 8.6-10.9 HB3 ARG 103 + QB ALA 355 far 0 78 0 - 9.3-17.6 HB2 ARG 124 + QB ALA 355 far 0 100 0 - 9.6-18.4 Violated in 20 structures by 5.14 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 2 out of 11 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.5-5.0 5.0=100 HA GLU 54 + QB ALA 355 OK 32 100 43 75 2.5-8.8 2183/235=71, 2117/2.1=7, ~2115=4, 3.0/1708=3 HD2 PRO 97 - QB ALA 355 far 12 95 13 - 4.3-10.2 QA GLY 128 - QB ALA 55 far 2 99 3 - 5.4-19.2 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 6.1-11.3 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 6.6-11.6 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.1-8.7 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.4-9.8 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 7.9-17.1 QA GLY 128 - QB ALA 355 far 0 99 0 - 9.4-25.6 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 9.5-14.0 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 2 assignments used, quality = 0.00: QG2 THR 56 + HA ALA 55 far 0 85 0 - 4.9-6.1 QG2 THR 56 + HA ALA 355 far 0 85 0 - 6.4-10.0 Violated in 20 structures by 1.32 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.97: QB GLU 54 + HA ALA 55 OK 97 100 100 97 3.8-4.2 808/2.9=79, 5.3=65, 2.5/2117=55, 8.9/2124=13 QB GLU 54 - HA ALA 355 lone 7 100 40 17 3.1-7.7 ~2113=10, 2.5/2117=5, ~809=1, ~1708=1 HB3 PRO 97 - HA ALA 355 lone 2 83 30 6 1.9-8.3 3.0/2117=5 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 7.8-10.2 HB3 PRO 98 - HA ALA 355 far 0 68 0 - 8.2-13.7 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 8.6-12.4 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 9.6-17.9 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 9.8-13.0 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 8 assignments used, quality = 0.00: HB2 ARG 124 + HA ALA 55 far 2 71 3 - 4.9-12.0 HB3 GLU 125 + HA ALA 55 far 0 95 0 - 7.3-15.5 HG LEU 122 + HA ALA 55 far 0 96 0 - 8.7-15.7 QB ALA 61 + HA ALA 55 far 0 60 0 - 8.8-11.0 HB3 GLN 101 + HA ALA 355 far 0 63 0 - 9.2-15.1 HB3 ARG 103 + HA ALA 355 far 0 99 0 - 9.5-18.9 HG LEU 122 + HA ALA 355 far 0 96 0 - 9.8-17.1 QB ALA 61 + HA ALA 355 far 0 60 0 - 9.9-12.7 Violated in 20 structures by 4.59 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 54 + HA ALA 55 OK 99 100 100 99 4.3-4.7 5.4=69, 2.5/2115=68, 2186/3.6=56, ~808=47...(9) HD2 PRO 97 - HA ALA 355 poor 11 95 30 37 3.7-10.2 3428/6.7=27, 813/3.6=8, 1764/6.1=5 HA GLU 54 - HA ALA 355 poor 9 100 38 24 3.5-8.8 2113/2.1=16, 2.5/2115=5, 2182=2, ~1708=2 HD3 PRO 98 - HA ALA 355 far 0 100 0 - 5.7-11.5 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 6.3-12.1 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 6.9-8.8 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 7.2-10.2 QA GLY 128 - HA ALA 55 far 0 99 0 - 7.6-20.9 HD2 PRO 126 - HA ALA 55 far 0 98 0 - 8.4-18.4 QA GLY 128 - HA ALA 355 far 0 99 0 - 9.9-28.7 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 7 assignments used, quality = 0.62: H GLY 57 + HB THR 56 OK 62 63 100 99 2.2-4.0 4.4=81, 3.6/112=71, 827/2.1=47, 4.6/2119=44...(9) H GLY 57 - HB THR 356 far 5 63 8 - 3.5-10.1 HE21 GLN 59 - HB THR 356 far 0 68 0 - 5.1-12.9 HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.5-7.7 HE21 GLN 59 - HB THR 56 far 0 68 0 - 6.6-10.6 HE21 GLN 64 - HB THR 356 far 0 99 0 - 7.3-13.5 HE21 GLN 101 - HB THR 356 far 0 76 0 - 8.7-14.7 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 5 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.1-2.9 4.1=80, 3.0/112=73, 1773/2.1=65, 2091/2103=40...(12) H THR 56 - HB THR 356 far 0 87 0 - 4.3-10.9 H HIS 51 - HB THR 56 far 0 98 0 - 5.1-8.4 H HIS 51 - HB THR 356 far 0 98 0 - 6.4-8.8 H ALA 63 - HB THR 56 far 0 99 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.81: H GLU 53 + HB THR 56 OK 81 83 100 97 1.6-3.8 4.0/2102=62, 4.4/2103=60, 4.0/2101=54, 159/4.4=18...(10) H GLU 53 - HB THR 356 far 6 83 8 - 1.9-8.2 H GLN 59 - HB THR 56 far 2 78 3 - 4.8-9.1 H GLN 59 - HB THR 356 far 0 78 0 - 7.4-11.9 H GLN 101 - HB THR 356 far 0 60 0 - 9.2-13.3 Violated in 1 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.1-3.5 3.6=100 H GLY 57 - HA THR 356 far 6 81 8 - 2.0-8.1 HE21 GLN 59 - HA THR 356 far 0 85 0 - 4.9-12.0 HE21 GLN 59 - HA THR 56 far 0 85 0 - 5.5-9.8 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.7-8.4 H ALA 95 - HA THR 356 far 0 76 0 - 7.0-13.1 H LEU 122 - HA THR 56 far 0 99 0 - 9.1-13.3 HE21 GLN 64 - HA THR 356 far 0 92 0 - 9.5-12.6 H LEU 122 - HA THR 356 far 0 99 0 - 9.5-16.7 HE21 GLN 101 - HA THR 356 far 0 90 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 56 - HA THR 356 far 2 100 3 - 3.4-8.4 H HIS 51 - HA THR 356 far 0 100 0 - 5.7-11.0 H HIS 51 - HA THR 56 far 0 100 0 - 7.0-10.8 H ALA 63 - HA THR 56 far 0 99 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.42 A increased from 4.82 A): 1 out of 6 assignments used, quality = 0.77: H GLY 57 + HA ALA 55 OK 77 81 98 98 3.0-4.9 8151/2.1=78, 6.8=50, 827/6.1=41, 2185/5.4=30...(8) H GLY 57 - HA ALA 355 far 0 81 0 - 6.4-11.2 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 8.0-12.0 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 8.1-14.7 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 9.0-15.2 H ALA 95 - HA ALA 355 far 0 85 0 - 9.9-15.6 Violated in 5 structures by 0.04 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.0-3.6 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 6.7-11.5 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 3 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 2.9=100 H ALA 55 - HA ALA 355 far 0 99 0 - 5.6-10.3 H ASP 120 - HA ALA 55 far 0 90 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.7 2.9=100 HE21 GLN 59 + HA3 GLY 57 OK 21 100 30 71 2.8-5.9 845/1.8=33, 165/170=22, 846/3.7=19, 843/3.7=17...(6) HE21 GLN 59 - HA3 GLY 357 far 2 100 3 - 2.9-8.8 H GLY 57 - HA3 GLY 357 far 3 100 3 - 3.7-9.7 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 4.7-10.0 H ALA 95 - HA3 GLY 357 far 0 100 0 - 5.5-9.6 H LEU 122 - HA3 GLY 57 far 0 60 0 - 6.9-9.3 H ALA 95 - HA3 GLY 57 far 0 100 0 - 7.9-11.9 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 8.1-11.0 H LEU 122 - HA3 GLY 357 far 0 60 0 - 8.6-14.7 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.8 2.9=100 HE21 GLN 59 + HA2 GLY 57 OK 22 100 30 72 1.9-5.6 845=30, 165/831=22, 846/3.7=18, 843/3.7=16...(7) HE21 GLN 59 - HA2 GLY 357 far 10 100 10 - 3.3-7.9 H GLY 57 - HA2 GLY 357 far 5 99 5 - 3.6-8.9 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 5.3-10.4 H ALA 95 - HA2 GLY 357 far 0 98 0 - 5.5-9.2 H LEU 122 - HA2 GLY 57 far 0 78 0 - 6.7-9.6 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 7.6-11.7 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 7.7-10.2 H LEU 122 - HA2 GLY 357 far 0 78 0 - 8.0-13.2 H ALA 95 - HA2 GLY 57 far 0 98 0 - 8.8-12.3 HE21 GLN 64 - HA2 GLY 357 far 0 60 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.46 A increased from 5.14 A): 2 out of 6 assignments used, quality = 0.68: H GLN 59 + HA2 GLY 57 OK 58 60 98 98 4.0-5.1 170/1.8=58, 6.6=55, 5.6/2147=55, 834/3.7=47...(8) H GLU 53 + HA2 GLY 57 OK 24 95 35 72 4.1-6.0 2120/6.2=44, 159/2.9=37, 1775/5.7=18 H GLU 54 - HA2 GLY 57 poor 15 73 20 - 5.3-7.1 H GLN 59 - HA2 GLY 357 poor 12 60 20 - 4.2-8.2 H GLU 53 - HA2 GLY 357 far 7 95 8 - 4.8-8.9 H GLU 54 - HA2 GLY 357 far 6 73 8 - 4.7-9.2 Violated in 1 structures by 0.01 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 0 out of 6 assignments used, quality = 0.00: H GLU 53 + HA3 GLY 57 far 14 95 15 - 4.2-6.4 H GLN 59 + HA3 GLY 57 poor 14 60 23 - 3.0-5.4 H GLU 54 + HA3 GLY 57 far 0 73 0 - 5.1-7.3 H GLU 54 + HA3 GLY 357 far 0 73 0 - 5.5-10.1 H GLN 59 + HA3 GLY 357 far 0 60 0 - 5.9-9.4 H GLU 53 + HA3 GLY 357 far 0 95 0 - 6.5-9.8 Violated in 20 structures by 0.46 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.36 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 2.7-4.6 2140/1.8=85, 2.1/2133=47, 1758/3.0=47, 181/168=45...(19) QG2 VAL 119 - HB2 PRO 358 far 7 99 8 - 4.6-7.3 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.5-10.5 Violated in 2 structures by 0.01 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 116 + HB2 PRO 58 OK 97 100 98 100 1.1-3.6 2138/1.8=87, 1621/2.3=79, 2.1/2136=69, 1625/2.3=43...(20) QB ALA 116 + HB2 PRO 358 OK 31 100 33 94 2.3-5.3 8135/3.9=57, ~8252=56, 2138/121=16, 1621/8261=14...(16) Violated in 1 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): 2 out of 4 assignments used, quality = 0.98: QG1 VAL 119 + HB2 PRO 58 OK 97 100 98 100 3.1-4.6 2.1/2131=88, ~2140=70, 174/168=62, 2139/1.8=60...(19) QG1 VAL 119 + HB2 PRO 358 OK 26 100 30 87 4.0-7.3 2139/1.8=26, ~2156=22, 3973/156=19, ~1758=19...(15) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 8.9-11.1 QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.5-12.6 Violated in 3 structures by 0.02 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 58 + HB2 PRO 358 OK 37 100 38 100 2.3-6.0 859/860=31, 2141/1.8=28, 2155=24, 2.3/122=24...(43) HA3 GLY 94 - HB2 PRO 358 poor 14 63 23 - 2.5-7.1 HD2 PRO 97 - HB2 PRO 358 far 12 100 13 - 1.8-7.8 HD2 PRO 97 - HB2 PRO 58 far 5 100 5 - 3.8-7.5 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 5.4-9.3 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.6-9.1 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.0-9.2 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 7.1-9.7 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 7.9-12.5 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 8.0-10.8 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 8.3-9.5 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 8.4-12.1 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 8.9-12.7 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.1-12.5 HD2 PRO 126 - HB2 PRO 58 far 0 99 0 - 9.2-20.5 Violated in 0 structures by 0.00 A. Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 2 out of 8 assignments used, quality = 0.98: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HD2 PRO 58 + HB2 PRO 358 OK 41 97 43 100 3.1-6.4 2144=26, 2143/1.8=26, 996/2.3=26, 2.3/122=24...(35) HA TYR 52 - HB2 PRO 58 far 0 100 0 - 6.1-7.9 HA TYR 52 - HB2 PRO 358 far 0 100 0 - 7.6-10.8 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 8.0-10.5 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 8.7-11.1 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 8.8-12.6 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 1 out of 8 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 2.4-4.1 ~2138=60, 2.1/2132=58, ~1621=52, 117/168=52...(15) HA ALA 116 - HB2 PRO 358 far 0 100 0 - 4.9-7.6 HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 6.1-9.7 HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.6-8.7 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 7.5-11.1 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 7.6-11.7 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.5-13.9 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 5 assignments used, quality = 0.00: HA PRO 98 + HB2 PRO 358 far 0 100 0 - 7.1-8.9 HA ALA 102 + HB2 PRO 358 far 0 63 0 - 8.7-10.9 HD2 PRO 112 + HB2 PRO 58 far 0 65 0 - 9.2-12.2 HA PRO 98 + HB2 PRO 58 far 0 100 0 - 9.3-12.3 HA GLU 99 + HB2 PRO 358 far 0 98 0 - 9.4-12.2 Violated in 20 structures by 5.46 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.62: QB ALA 116 + HB3 PRO 58 OK 62 99 63 99 1.4-3.9 1621/2.3=64, 1620=58, 2132/1.8=45, ~2136=37...(20) QB ALA 116 - HB3 PRO 358 far 5 99 5 - 2.1-5.5 QG2 THR 56 - HB3 PRO 358 far 5 60 8 - 3.0-7.9 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.9-6.6 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 6.0-11.0 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 8.2-12.4 Violated in 1 structures by 0.01 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.44: QG1 VAL 119 + HB3 PRO 58 OK 44 98 45 100 3.5-4.8 2.1/2140=81, 174/170=56, ~2131=53, 2133/1.8=47...(18) QG1 VAL 119 - HB3 PRO 358 poor 19 98 25 79 4.2-6.4 ~2156=17, ~1758=15, 3973/2175=15, 3975/2173=14...(15) QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 8.7-11.6 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 8.9-12.5 Violated in 20 structures by 1.10 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.59: QG2 VAL 119 + HB3 PRO 58 OK 59 99 60 99 3.4-4.0 2131/1.8=68, 2.1/2139=44, 1758/3.0=42, 238/232=40...(18) QG2 VAL 119 - HB3 PRO 358 far 0 99 0 - 5.0-6.7 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.4-11.3 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 8.6-11.1 Violated in 18 structures by 0.93 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 17 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 50 100 50 100 1.3-4.3 2153=27, 1.8/2143=24, 2.3/8255=22, 983/2.3=21...(47) HD2 PRO 97 - HB3 PRO 58 far 17 100 18 - 2.5-5.7 HD2 PRO 97 - HB3 PRO 358 far 5 100 5 - 3.2-7.6 HA3 GLY 94 - HB3 PRO 358 far 5 63 8 - 3.5-6.6 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 4.7-8.5 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 6.7-10.6 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 6.8-9.7 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 7.3-8.3 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 7.4-10.8 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 7.5-11.1 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 7.6-10.8 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 8.0-12.2 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 8.3-11.3 HD3 PRO 112 - HB3 PRO 358 far 0 97 0 - 8.9-13.6 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 8.9-12.5 HD2 PRO 126 - HB3 PRO 58 far 0 99 0 - 9.9-19.9 Violated in 0 structures by 0.00 A. Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 2 out of 8 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 58 + HB3 PRO 358 OK 45 100 45 100 1.6-5.1 2143=31, 1.8/2141=26, 996/2.3=24, 2.3/8255=22...(38) HA TYR 52 - HB3 PRO 58 far 0 100 0 - 5.4-7.3 HA TYR 52 - HB3 PRO 358 far 0 100 0 - 6.5-9.7 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 8.0-10.6 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.4-11.4 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 9.5-11.7 HA GLU 114 - HB3 PRO 358 far 0 98 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 17 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.9-3.9 3.0=100 HB3 PRO 58 + HD2 PRO 358 OK 44 99 45 99 1.6-5.1 2142=29, 2141/1.8=24, 2.3/996=24, 8255/2.3=22...(40) QB GLN 59 - HD2 PRO 58 poor 19 63 30 - 4.1-5.1 HG3 PRO 97 - HD2 PRO 358 far 11 87 13 - 3.4-6.6 HB2 GLN 101 - HD2 PRO 358 far 5 71 8 - 3.9-8.2 HG3 GLN 101 - HD2 PRO 358 far 5 60 8 - 3.3-8.9 HG3 PRO 97 - HD2 PRO 58 far 4 87 5 - 3.6-8.0 QB GLN 59 - HD2 PRO 358 far 3 63 5 - 4.4-5.8 HG3 PRO 98 - HD2 PRO 358 far 0 83 0 - 6.1-10.7 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 6.1-15.0 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 6.2-10.2 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 7.2-16.5 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 7.6-10.8 QB GLN 105 - HD2 PRO 358 far 0 95 0 - 7.7-11.6 HG2 PRO 109 - HD2 PRO 58 far 0 73 0 - 9.0-14.1 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.0-12.7 HG2 PRO 109 - HD2 PRO 358 far 0 73 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 2 out of 9 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 58 + HD2 PRO 358 OK 37 100 38 100 3.1-6.4 2135=26, 1.8/2143=26, 2.3/996=25, 122/2.3=23...(36) HG2 GLN 101 - HD2 PRO 358 poor 18 73 25 - 3.5-8.0 HG2 GLU 60 - HD2 PRO 58 far 2 99 3 - 4.4-9.3 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 5.9-11.8 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 6.4-10.6 HB2 PRO 98 - HD2 PRO 358 far 0 100 0 - 7.4-11.0 QG GLN 105 - HD2 PRO 358 far 0 100 0 - 8.0-13.0 QG GLN 105 - HD2 PRO 58 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 5.41 A increased from 4.55 A): 2 out of 2 assignments used, quality = 0.92: QG2 VAL 119 + HD2 PRO 58 OK 86 99 88 100 1.6-3.0 2140/3.0=90, 2131/3.0=86, 1758/1.8=66, 238/48=50...(12) QG2 VAL 119 + HD2 PRO 358 OK 43 99 45 97 2.1-6.0 8189/48=48, 2156/1.8=41, 238/48=33, 1760=29...(15) Violated in 5 structures by 0.22 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 - HD2 PRO 358 poor 20 100 20 - 2.3-6.6 HD2 PRO 97 - HD2 PRO 358 poor 9 100 28 32 1.5-5.8 3428/4.8=18, ~1108=6, 3423/48=6, 4.8/931=3 HD2 PRO 97 - HD2 PRO 58 far 2 100 3 - 3.3-7.3 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 3.8-8.6 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 4.6-10.2 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 5.5-10.7 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 5.6-6.7 HD2 PRO 126 - HD2 PRO 58 far 0 99 0 - 6.7-16.6 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 7.0-10.3 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 7.1-12.4 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 7.3-10.2 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 8.7-12.5 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 9.0-12.4 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 10.0-12.9 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 10 assignments used, quality = 0.88: HA2 GLY 57 + HD2 PRO 58 OK 88 90 100 98 2.1-3.0 3.7=96, 831/832=34, 845/846=7 HA2 GLY 57 - HD2 PRO 358 far 7 90 8 - 2.7-7.4 HA THR 56 - HD2 PRO 358 far 0 60 0 - 4.1-11.2 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 4.5-7.4 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 6.2-10.9 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 6.4-11.0 HA THR 56 - HD2 PRO 58 far 0 60 0 - 6.4-7.0 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 6.8-8.4 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 7.2-10.4 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.8-9.1 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 2 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.1-3.0 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 0 99 0 - 4.4-9.0 Violated in 0 structures by 0.00 A. Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 58 + HD2 PRO 358 OK 29 100 30 98 3.5-6.9 2.3/2143=26, 118/2.3=25, 46/48=24, 2.3/2135=22...(21) HA GLU 125 - HD2 PRO 58 far 0 87 0 - 7.3-15.0 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 5 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 58 - HD3 PRO 358 far 12 100 13 - 2.3-6.6 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 4.9-8.7 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 5.5-7.3 HA GLU 114 - HD3 PRO 58 far 0 98 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-3.3 3.7=100 HA3 GLY 57 - HD3 PRO 358 poor 8 99 23 35 2.8-7.2 6.0/2141=8, 4.8/979=7, 5.6/983=7, 5.6/2154=6...(6) Violated in 0 structures by 0.00 A. Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 58 + HD3 PRO 358 OK 30 100 30 98 2.2-5.7 2.3/2141=26, 118/2.3=23, 979=23, 123/3.0=21...(27) HA GLU 125 - HD3 PRO 58 far 0 87 0 - 8.8-15.6 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): 3 out of 20 assignments used, quality = 0.98: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-3.0 3.0=100 HB3 PRO 58 + HD3 PRO 358 OK 48 96 50 100 1.3-4.3 2141=32, 2143/1.8=24, 8255/2.3=23, 2.3/983=21...(47) QB GLN 59 + HD3 PRO 58 OK 20 76 28 97 3.9-5.6 3.2/834=57, ~836=38, ~832=36, ~2181=35...(11) HG3 PRO 97 - HD3 PRO 358 far 14 95 15 - 1.9-6.2 QB GLN 59 - HD3 PRO 358 far 11 76 15 - 3.9-5.9 HG3 PRO 97 - HD3 PRO 58 far 9 95 10 - 2.5-6.3 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 5.1-9.2 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 5.4-7.5 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 6.6-11.9 HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 7.8-15.7 QB GLN 105 - HD3 PRO 358 far 0 99 0 - 8.7-12.6 QG PRO 126 - HD3 PRO 58 far 0 85 0 - 8.7-16.8 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 9.0-12.7 HG3 PRO 98 - HD3 PRO 58 far 0 92 0 - 9.2-12.6 HG2 PRO 109 - HD3 PRO 358 far 0 85 0 - 9.4-13.9 HG2 PRO 109 - HD3 PRO 58 far 0 85 0 - 9.5-14.5 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 9.7-13.5 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 9.8-13.9 HB2 GLU 125 - HD3 PRO 358 far 0 63 0 - 9.8-18.4 QB GLN 105 - HD3 PRO 58 far 0 99 0 - 9.9-12.2 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 9 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 58 + HD3 PRO 358 OK 28 100 30 94 2.3-6.4 1.8/983=19, 2.3/2141=16, 122/3.0=14, 126/3.0=14...(29) HG2 PRO 97 - HD3 PRO 358 far 8 83 10 - 2.8-6.5 HB VAL 119 - HD3 PRO 358 far 7 99 8 - 3.2-7.5 HB VAL 119 - HD3 PRO 58 far 5 99 5 - 2.7-5.3 HG2 PRO 97 - HD3 PRO 58 far 2 83 3 - 3.8-6.1 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 5.7-10.5 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.7-7.9 HB2 GLN 64 - HD3 PRO 58 far 0 85 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 2 out of 9 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 58 + HD3 PRO 358 OK 32 100 33 100 2.3-6.0 1.8/2141=26, 860/859=26, 2134=23, 122/2.3=23...(43) HG2 GLN 101 - HD3 PRO 358 far 4 73 5 - 3.2-8.1 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 4.6-9.1 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 4.9-9.4 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 5.7-10.9 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 7.5-11.7 QG GLN 105 - HD3 PRO 358 far 0 100 0 - 8.3-12.5 QG GLN 105 - HD3 PRO 58 far 0 100 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.67: QG2 VAL 119 + HD3 PRO 58 OK 49 99 50 100 1.6-3.1 2140/3.0=63, 1758=62, 2131/3.0=58, 1760/1.8=38...(14) QG2 VAL 119 + HD3 PRO 358 OK 34 99 40 87 1.7-4.8 1758=30, 1760/1.8=23, 2140/2141=16, 1753/1751=15...(16) Violated in 20 structures by 1.51 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 3 out of 18 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 HD3 PRO 58 + HG2 PRO 358 OK 21 100 23 92 2.3-6.4 2154=17, 983/1.8=16, 2141/2.3=13, 3.0/122=12...(30) HD2 PRO 97 - HG2 PRO 358 far 5 100 5 - 1.9-6.9 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 3.5-7.9 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 4.8-8.2 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 5.0-10.1 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 5.0-8.6 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 5.8-10.7 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 6.4-9.3 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 6.5-10.2 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 7.1-11.4 HD2 PRO 126 - HG2 PRO 58 far 0 99 0 - 7.5-18.6 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 7.7-8.7 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 8.7-11.2 HD3 PRO 112 - HG2 PRO 58 far 0 97 0 - 9.1-12.8 HA LYS 80 - HG2 PRO 40 far 0 66 0 - 9.1-11.8 HD3 PRO 98 - HG2 PRO 58 far 0 85 0 - 9.2-12.9 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 10 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 58 - HG2 PRO 358 far 7 100 8 - 3.4-7.5 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 6.9-10.8 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.9-8.6 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 7.2-9.8 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 7.4-12.9 HA LEU 68 - HG2 PRO 340 far 0 58 0 - 7.5-12.0 HA GLU 85 - HG2 PRO 40 far 0 74 0 - 9.1-12.9 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 9.1-13.5 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-3.9 3.8=100 HA PRO 58 - HG2 PRO 358 far 5 99 5 - 2.7-6.9 HA GLU 125 - HG2 PRO 58 far 0 95 0 - 8.7-17.1 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.49 A increased from 5.17 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + HD3 PRO 58 OK 91 96 95 100 1.8-4.5 232/3.0=93, 46/3.6=79, ~245=67, 230/3.0=58...(21) QE TYR 52 + HD3 PRO 358 OK 47 96 50 99 1.1-5.2 48/1.8=38, 2173/3.0=34, 238/2156=33, 2.2/2161=30...(22) Violated in 4 structures by 0.04 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 5.50 A increased from 4.74 A): 2 out of 2 assignments used, quality = 0.83: QD TYR 52 + HD3 PRO 58 OK 70 90 78 100 2.9-4.9 245/3.0=84, ~232=71, 42/3.6=69, ~48=52...(18) QD TYR 52 + HD3 PRO 358 OK 44 90 50 98 1.6-5.3 44/7.1=38, ~48=35, 2.2/2160=27, ~2173=24...(21) Violated in 11 structures by 0.15 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 4 out of 6 assignments used, quality = 0.93: HE22 GLN 59 + HD3 PRO 58 OK 69 81 88 98 2.0-5.5 6.9/834=42, 866=41, ~846=36, 1.7/2163=33...(16) H LEU 96 + HD3 PRO 358 OK 48 100 50 95 2.3-5.5 3.8/8242=79, 3.0/3341=26, 4.9/1751=18, 1183/3.0=15...(17) HE22 GLN 59 + HD3 PRO 358 OK 46 81 63 91 3.5-6.5 ~846=29, 866=27, 1.7/843=21, 164/834=20...(18) QD PHE 92 + HD3 PRO 358 OK 22 89 30 84 4.3-9.1 ~157=29, ~156=18, ~2175=17, 153/1751=17...(15) H LEU 96 - HD3 PRO 58 far 3 100 3 - 5.8-7.8 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 6.1-8.2 Violated in 4 structures by 0.03 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 3 out of 12 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.7-5.0 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 80 99 83 99 1.7-4.0 846/1.8=37, 845/3.7=36, 165/834=36, 1.7/866=35...(19) HE21 GLN 59 + HD3 PRO 358 OK 45 99 50 91 2.0-6.8 846/1.8=30, 1.7/866=23, 163/834=19, 843=18...(22) H GLY 57 - HD3 PRO 358 far 15 97 15 - 2.7-8.5 HE21 GLN 101 - HD3 PRO 358 far 12 100 13 - 3.7-7.6 H ALA 95 - HD3 PRO 358 far 12 96 13 - 5.0-7.9 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 5.3-9.5 H ALA 95 - HD3 PRO 58 far 0 96 0 - 7.0-9.8 H LEU 122 - HD3 PRO 58 far 0 85 0 - 7.4-8.7 H LEU 122 - HD3 PRO 358 far 0 85 0 - 7.8-11.7 HE21 GLN 64 - HD3 PRO 358 far 0 68 0 - 8.7-12.8 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.8-11.1 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 6 assignments used, quality = 0.92: H GLN 59 + HD3 PRO 58 OK 86 89 98 100 3.0-4.5 834=89, 836/2.3=86, 2181/1.8=84, 831/3.7=61...(22) H GLN 59 + HD3 PRO 358 OK 44 89 53 94 3.5-7.5 2166/2.3=29, 3.9/2141=22, 2176/3.0=20, 2178/2.3=20...(22) H GLN 101 - HD3 PRO 358 far 10 97 10 - 4.6-7.0 H GLN 101 - HD3 PRO 58 far 2 97 3 - 4.8-7.5 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.5-9.4 H ALA 116 - HD3 PRO 358 far 0 100 0 - 6.6-10.1 Violated in 1 structures by 0.02 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 5 out of 11 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 94 100 100 94 1.6-4.2 866/2.3=35, 867/5.9=29, ~846=28, 167/5.0=27...(9) HE22 GLN 59 + HG3 PRO 358 OK 81 100 93 88 2.4-5.4 866/2.3=23, ~846=23, ~843=19, 167/5.0=15...(16) HZ PHE 92 + HG3 PRO 58 OK 48 87 55 100 2.8-5.7 170/2.3=84, 168/2.3=73, 169/1.8=64, ~157=42...(9) QD PHE 92 + HG3 PRO 358 OK 31 99 40 79 2.5-6.9 ~157=28, 152/2.3=17, ~156=17, ~2175=17...(13) HZ PHE 92 + HG3 PRO 358 OK 27 87 43 74 2.6-6.8 ~157=28, 169/1.8=22, ~156=17, ~2175=17...(7) H LEU 96 - HG3 PRO 358 poor 19 71 28 - 1.4-5.8 QD PHE 92 - HG3 PRO 58 far 15 99 15 - 4.5-7.0 H LEU 96 - HG3 PRO 58 far 4 71 5 - 4.9-6.8 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.8-9.9 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 8.8-11.3 H LEU 96 - HG2 PRO 398 far 0 41 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 9 assignments used, quality = 0.99: H GLN 59 + HG3 PRO 58 OK 97 100 98 100 1.7-3.9 836/1.8=95, 834/2.3=70, 832/2.3=66, 5.0=61...(12) H GLN 59 + HG3 PRO 358 OK 60 100 75 80 3.4-6.1 2178/1.8=19, 2176/2.3=19, 2164/2.3=18, 3.5/118=17...(10) H GLN 101 - HG2 PRO 98 far 0 68 0 - 4.9-6.0 H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.2-7.5 H GLN 101 - HG3 PRO 58 far 0 100 0 - 5.3-7.8 H ALA 116 - HG3 PRO 358 far 0 97 0 - 5.3-7.9 H GLN 101 - HG3 PRO 358 far 0 100 0 - 5.5-8.3 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.8-22.0 H GLN 101 - HG2 PRO 398 far 0 68 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 6 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 358 far 0 89 0 - 5.8-10.4 H GLU 54 + HG2 PRO 398 far 0 67 0 - 6.7-12.6 H GLU 53 + HG3 PRO 58 far 0 89 0 - 7.7-9.3 H GLU 54 + HG3 PRO 358 far 0 99 0 - 8.1-12.2 H GLU 54 + HG2 PRO 98 far 0 67 0 - 8.6-13.2 H GLU 54 + HG3 PRO 58 far 0 99 0 - 8.8-10.3 Violated in 20 structures by 2.70 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 95 97 98 100 1.6-4.8 232/1.8=97, 46/2.3=92, ~245=79, 238/2131=76...(18) QE TYR 52 + HB2 PRO 358 OK 42 97 45 95 3.8-6.5 2173/1.8=37, 48/3.0=37, 2179/2.3=26, 230=23...(17) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.54 A increased from 4.27 A): 5 out of 6 assignments used, quality = 1.00: HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 1.7-4.4 168=94, 170/1.8=90, 169/2.3=61, 117/2136=57...(17) HE22 GLN 59 + HB2 PRO 58 OK 76 98 80 97 2.6-4.2 867/4.9=29, 167/3.9=28, 856/2132=27, 3976/2131=25...(19) QD PHE 92 + HB2 PRO 58 OK 43 95 48 97 2.7-4.9 3.8/168=55, 2.2/156=48, ~157=31, ~2175=31...(13) HE22 GLN 59 + HB2 PRO 358 OK 43 98 50 88 1.0-4.0 6.6/860=30, 2165/2.3=18, 866/3.0=17, ~846=16...(17) QD PHE 92 + HB2 PRO 358 OK 29 95 40 77 3.6-8.4 2.2/156=21, ~157=21, 152/1.8=16, ~2175=15...(15) HZ PHE 92 - HB2 PRO 358 far 12 95 13 - 3.2-8.2 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.98: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 1.0-3.6 2.2/168=82, ~170=73, 156=67, 157/2.3=51...(24) QE PHE 92 + HB2 PRO 358 OK 41 97 45 94 3.0-7.2 157/2.3=34, 156=30, 2175/1.8=24, 110/2.3=17...(21) HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 9.3-12.0 Violated in 1 structures by 0.00 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 + HB2 PRO 58 far 0 100 0 - 6.2-7.1 H VAL 119 + HB2 PRO 358 far 0 100 0 - 7.5-11.0 H GLN 91 + HB2 PRO 358 far 0 85 0 - 8.6-12.5 H GLN 91 + HB2 PRO 58 far 0 85 0 - 9.2-11.1 Violated in 20 structures by 1.25 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 3 out of 7 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.2-3.7 3.9=100 H GLN 59 + HB2 PRO 358 OK 49 100 50 98 1.5-4.1 4.7/860=62, 2166/2.3=32, 169/2.3=25, 2176/1.8=23...(20) H ALA 116 + HB2 PRO 58 OK 35 93 38 100 3.4-6.6 3.0/2136=76, ~2138=62, 2.9/2132=60, ~1621=54...(14) H ALA 116 - HB2 PRO 358 far 0 93 0 - 5.7-8.7 H GLN 101 - HB2 PRO 358 far 0 100 0 - 5.8-7.8 H GLN 101 - HB2 PRO 58 far 0 100 0 - 6.0-9.7 H LEU 89 - HB2 PRO 58 far 0 90 0 - 9.9-12.6 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 = 0.84: QE TYR 52 + HB3 PRO 58 OK 62 92 68 100 1.9-4.1 46/2.3=88, 2.2/245=85, 238/2140=78, ~42=66...(18) QE TYR 52 + HB3 PRO 358 OK 57 92 65 96 3.7-6.1 48/3.0=35, 2179/2.3=27, 2168/1.8=26, 2160/3.0=24...(19) Violated in 4 structures by 0.02 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.72 A increased from 4.20 A): 7 out of 8 assignments used, quality = 1.00: HE22 GLN 59 + HB3 PRO 58 OK 94 100 95 99 2.5-5.0 856/2138=43, 1.7/848=34, 867/4.9=32, 167/3.9=30...(20) HZ PHE 92 + HB3 PRO 58 OK 63 87 73 100 1.4-4.7 170=80, 168/1.8=72, 169/2.3=58, 181/2140=50...(16) HE22 GLN 59 + HB3 PRO 358 OK 45 100 50 90 2.1-5.1 2165/2.3=19, 866/3.0=19, ~846=18, 167/3.9=17...(22) QD PHE 92 + HB3 PRO 58 OK 36 99 38 99 3.4-6.1 3.8/170=66, 2.2/2175=45, ~156=38, ~2170=37...(14) QD PHE 92 + HB3 PRO 358 OK 35 99 43 84 1.9-6.8 ~157=23, 2.2/2175=22, 152=19, ~156=17...(17) HZ PHE 92 + HB3 PRO 358 OK 32 87 43 87 3.0-7.7 ~157=23, 2.2/2175=22, 169/2.3=20, ~156=17...(14) H LEU 96 + HB3 PRO 358 OK 21 71 50 59 1.5-4.9 ~3341=12, 3.0/3345=11, ~3344=10, 1183/1.8=9...(13) H LEU 96 - HB3 PRO 58 poor 18 71 25 - 3.6-5.7 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.4-4.3 2.2/170=90, ~168=65, 156/1.8=60, 3977/2140=58...(22) QE PHE 92 + HB3 PRO 358 OK 48 99 50 96 1.5-6.6 157/2.3=37, 156/1.8=27, 3973/2139=21, 110/2.3=19...(23) HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 8.2-11.5 HD2 HIS 51 - HB3 PRO 358 far 0 87 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 3 out of 7 assignments used, quality = 0.97: H GLN 59 + HB3 PRO 58 OK 93 96 98 100 1.6-2.5 3.9=100 H GLN 59 + HB3 PRO 358 OK 44 96 50 92 1.8-4.6 2166/2.3=26, 169/2.3=20, 2164/3.0=18, 836/8255=17...(21) H ALA 116 + HB3 PRO 58 OK 25 100 25 99 3.8-6.1 2.9/2138=74, ~2136=43, ~1621=41, ~2132=34...(15) H ALA 116 - HB3 PRO 358 far 0 100 0 - 5.6-8.1 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.4-8.6 H GLN 101 - HB3 PRO 358 far 0 100 0 - 6.7-9.0 H LEU 89 - HB3 PRO 358 far 0 99 0 - 9.7-13.8 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 8 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.0-7.7 H GLU 53 + HG2 PRO 358 far 0 79 0 - 7.1-12.0 H GLU 53 + HG2 PRO 58 far 0 79 0 - 7.9-9.1 H GLU 54 + HG2 PRO 358 far 0 96 0 - 8.6-12.8 H ALA 55 + HG2 PRO 358 far 0 64 0 - 8.8-13.9 H ARG 44 + HG2 PRO 340 far 0 100 0 - 8.8-15.4 H GLU 54 + HG2 PRO 58 far 0 96 0 - 9.5-10.7 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.9-10.7 Violated in 20 structures by 2.04 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 9 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-4.2 834/2.3=69, 832/2.3=66, 5.0=62, 2166/1.8=48...(18) H GLN 59 + HG2 PRO 358 OK 32 98 38 86 3.6-6.3 2166/1.8=29, 2176/2.3=19, 2164/2.3=18, 3.9/122=16...(15) H ALA 116 - HG2 PRO 58 far 15 97 15 - 4.3-6.6 H GLN 101 - HG2 PRO 358 far 2 99 3 - 4.5-6.9 H ALA 116 - HG2 PRO 358 far 0 97 0 - 5.8-8.7 H GLN 101 - HG2 PRO 58 far 0 99 0 - 6.8-9.5 H LEU 68 - HG2 PRO 40 far 0 90 0 - 8.9-14.5 H LEU 68 - HG2 PRO 340 far 0 90 0 - 9.1-12.8 H LEU 89 - HG2 PRO 40 far 0 97 0 - 9.2-12.9 Violated in 1 structures by 0.01 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.50 A increased from 5.41 A): 2 out of 2 assignments used, quality = 0.87: QE TYR 52 + HG2 PRO 58 OK 77 96 80 100 3.3-6.1 232/2.3=97, 46/3.8=78, ~245=76, 230/2.3=65...(14) QE TYR 52 + HG2 PRO 358 OK 43 96 45 99 1.8-6.4 3485/8117=78, 48/2.3=39, 2173/2.3=37, 2160/2.3=26...(15) Violated in 10 structures by 0.11 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.93: QE TYR 52 + HD2 PRO 58 OK 87 92 95 100 1.5-4.7 232/3.0=89, 46/3.6=75, ~245=65, 230/3.0=55...(15) QE TYR 52 + HD2 PRO 358 OK 45 92 50 97 1.0-5.3 48=34, 2173/3.0=33, 2160/1.8=27, 2179/2.3=27...(18) 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 6 assignments used, quality = 0.76: H GLN 59 + HD2 PRO 58 OK 76 78 98 100 2.7-3.8 832=78, 836/2.3=74, 834/1.8=67, 831/2147=50...(16) H GLN 101 - HD2 PRO 358 far 7 92 8 - 4.8-6.8 H GLN 59 - HD2 PRO 358 far 2 78 3 - 4.6-8.1 H ALA 116 - HD2 PRO 58 far 0 99 0 - 5.9-8.9 H GLN 101 - HD2 PRO 58 far 0 92 0 - 6.0-8.8 H ALA 116 - HD2 PRO 358 far 0 99 0 - 7.6-10.7 Violated in 1 structures by 0.04 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 9 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, 3.3/2085=39, 6.2/101=37...(12) HA ALA 55 + HA GLU 54 OK 61 63 100 98 4.3-4.7 5.4=62, 3.6/2186=52, ~808=44, 2115/2.5=40...(8) HA THR 56 - HA GLU 354 far 17 100 18 - 1.6-7.3 HA ALA 55 - HA GLU 354 poor 5 63 33 23 3.5-8.8 2.1/2113=15, 2117=4, 2115/2.5=3, ~1708=1 HA THR 56 - HA GLU 54 far 0 100 0 - 6.2-6.9 HA GLU 53 - HA GLU 354 far 0 87 0 - 6.9-9.6 HA GLU 60 - HA GLU 354 far 0 63 0 - 9.5-12.0 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.7-11.3 HA ALA 117 - HA GLU 54 far 0 97 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.97 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + HA GLU 54 OK 95 100 98 97 1.5-4.1 2190/101=54, 2.2/2184=49, 2193/2.5=36, 49=26...(12) QE TYR 52 - HA GLU 354 far 7 100 8 - 3.4-8.4 Violated in 3 structures by 0.02 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 3.2-4.9 2.2/2183=92, 2191/101=52, 61/5.6=50, 63/2186=48...(13) QD TYR 52 - HA GLU 354 far 5 100 5 - 4.5-8.6 Violated in 1 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.91: H GLY 57 + HA GLU 54 OK 91 100 93 98 3.2-3.9 4.6/2186=50, 821=41, 400/2183=37, 8151/5.0=37...(10) H GLY 57 - HA GLU 354 far 2 100 3 - 4.9-8.5 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 6.1-9.5 HE21 GLN 59 - HA GLU 354 far 0 100 0 - 6.6-11.8 HE21 GLN 101 - HA GLU 354 far 0 100 0 - 7.3-13.9 H LEU 122 - HA GLU 54 far 0 63 0 - 8.2-11.2 H ALA 95 - HA GLU 354 far 0 100 0 - 8.5-13.6 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 9.5-13.6 Violated in 5 structures by 0.06 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.5-4.8 813=84, 154/3.6=75, 817/5.0=59, 3.6/2117=53...(12) H THR 56 - HA GLU 354 far 7 99 8 - 3.4-8.5 H HIS 51 - HA GLU 54 far 0 90 0 - 10.0-11.5 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 6 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.3-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 2.7-3.5 3.6=100 H ALA 55 - HA GLU 354 far 0 63 0 - 4.8-9.4 H GLU 53 - HA GLU 54 far 0 83 0 - 5.0-5.7 H GLU 53 - HA GLU 354 far 0 83 0 - 6.6-11.2 H GLU 54 - HA GLU 354 far 0 98 0 - 6.9-9.2 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 14 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-3.0 101=100, 3.0/2192=42, 2183/2190=28, 2184/2191=14...(10) HD3 PRO 98 - QG GLU 354 far 10 100 10 - 1.9-8.7 HD2 PRO 97 - QG GLU 54 far 9 95 10 - 2.7-6.4 HA2 GLY 110 - HG3 GLU 414 far 2 94 3 - 3.5-11.8 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 4.4-10.6 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 4.7-10.1 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.7-8.0 HA GLU 54 - QG GLU 354 far 0 100 0 - 5.1-7.1 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 5.1-7.0 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 5.7-10.5 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.7-7.9 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 6.7-11.7 QA GLY 128 - QG GLU 54 far 0 99 0 - 7.6-20.6 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 8.3-26.1 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 13 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 GLU 113 - HG3 GLU 114 far 2 98 3 - 2.7-4.8 HB3 PRO 97 - QG GLU 354 far 2 96 3 - 1.9-8.8 HB3 PRO 97 - QG GLU 54 far 2 96 3 - 1.9-6.9 QB GLU 99 - QG GLU 354 far 0 76 0 - 3.5-10.7 QB GLU 54 - QG GLU 354 far 0 100 0 - 4.0-7.2 QB GLU 99 - QG GLU 54 far 0 76 0 - 4.1-8.5 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 4.4-12.0 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 5.0-12.2 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 6.8-12.4 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 7.7-10.4 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.5-14.7 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.16 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.91: QE TYR 52 + QG GLU 54 OK 91 100 93 98 1.7-4.6 2183/101=62, 231=54, 2.2/2191=48, 2193/2.1=41...(12) QE TYR 52 - QG GLU 354 far 0 100 0 - 4.6-9.1 Violated in 5 structures by 0.06 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 5.21 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.86: QD TYR 52 + QG GLU 54 OK 86 90 95 100 2.4-5.3 2.2/2190=94, 2184/101=63, ~2183=53, ~2193=52...(13) QD TYR 52 - QG GLU 354 far 0 90 0 - 5.5-9.2 Violated in 5 structures by 0.07 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.90: H GLU 54 + QG GLU 54 OK 90 96 98 96 1.6-3.3 1344=82, 3.0/101=66, 721/6.2=21, 7.3/2191=12...(6) H ALA 55 - QG GLU 54 far 5 71 8 - 2.4-4.6 H ALA 55 - QG GLU 354 far 0 71 0 - 4.1-6.8 H GLU 53 - QG GLU 54 far 0 76 0 - 5.1-6.8 H GLU 53 - QG GLU 354 far 0 76 0 - 5.7-9.4 H GLU 54 - QG GLU 354 far 0 96 0 - 6.0-8.6 Violated in 1 structures by 0.02 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 5.50 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 2.1-5.5 2183/2.5=96, 2190/2.1=95, ~2191=61, ~2184=60...(11) QE TYR 52 - QB GLU 354 far 7 99 8 - 4.6-8.8 Violated in 1 structures by 0.01 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.1-2.9 3.3=100 H ALA 55 + QB GLU 54 OK 67 71 100 94 2.3-3.5 4.0=78, 2.9/2115=40, ~2117=19, 810/5.8=15...(8) H ALA 55 - QB GLU 354 far 0 71 0 - 4.3-8.9 H GLU 53 - QB GLU 54 far 0 76 0 - 5.8-6.4 H GLU 54 - QB GLU 354 far 0 96 0 - 6.3-9.7 H GLU 53 - QB GLU 354 far 0 76 0 - 6.5-11.4 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.95: QD2 LEU 62 + HA GLN 59 OK 90 100 90 100 1.2-4.1 3.1/2198=78, 2.1/2196=58, ~8308=50, ~839=41...(30) QD2 LEU 62 + HA GLN 359 OK 50 100 50 100 1.6-4.5 8214=93, 8218/3.0=71, 2.1/2196=31, 8211/3.7=23...(27) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 6.9-8.1 HB3 ARG 44 - HA ARG 346 far 0 57 0 - 7.8-14.9 Violated in 0 structures by 0.00 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 59 OK 92 99 93 100 1.3-4.1 3.1/2198=61, 8308/2.9=60, 8301/2197=41, 2.1/2195=36...(29) QD1 LEU 62 + HA GLN 359 OK 49 99 50 98 1.7-6.3 2.1/8214=80, ~8218=34, 2290=17, 842/3.0=14...(29) Violated in 1 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.30: QB ALA 116 + HA GLN 59 OK 30 60 53 95 1.7-3.3 8137/2.5=32, 2205/3.7=26, 8301/2196=25, 2206/3.7=24...(22) QB ALA 116 - HA GLN 359 poor 14 60 23 - 3.8-4.9 QG2 THR 56 - HA GLN 59 far 2 99 3 - 4.2-6.8 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 5.1-8.5 QG2 THR 56 - HA GLN 359 far 0 99 0 - 5.8-7.9 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.5-10.4 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 7.5-11.1 QG2 THR 56 - HA ARG 46 far 0 56 0 - 9.6-12.8 Violated in 19 structures by 0.78 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.67: HB2 LEU 62 + HA GLN 59 OK 67 99 70 97 1.5-3.8 838/2.9=41, 883/877=39, 3.1/2196=35, 3.1/2195=27...(17) QB ARG 48 - HA ARG 46 poor 13 37 35 - 3.8-4.9 HB2 LEU 45 - HA ARG 46 far 3 57 5 - 4.1-5.3 HB2 LEU 62 - HA GLN 359 far 0 99 0 - 4.2-8.0 QB ARG 48 - HA ARG 346 far 0 37 0 - 5.9-10.9 HG LEU 89 - HA GLN 359 far 0 63 0 - 7.2-13.6 HG LEU 89 - HA GLN 59 far 0 63 0 - 7.9-12.7 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 9.2-12.0 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 9.5-12.0 HB2 LEU 45 - HA ARG 346 far 0 57 0 - 10.0-18.0 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 10.0-12.9 Violated in 13 structures by 0.61 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 8 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.6-3.9 4.4=100 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 5.4-8.0 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.5-6.0 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 6.7-9.1 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 6.9-9.8 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 6.9-10.4 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 8.0-11.0 HB2 PHE 47 - HA ARG 346 far 0 36 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 4.0-6.7 HG3 GLN 59 - QB GLN 359 far 0 100 0 - 4.6-6.4 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 6.5-9.2 QB GLU 90 - QB GLN 359 far 0 68 0 - 7.1-11.4 QG GLN 107 - QB GLN 59 far 0 99 0 - 10.0-11.8 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 16 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLU 60 - HG2 GLN 359 far 2 92 3 - 2.8-7.2 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 3.5-6.4 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.2-7.7 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 4.6-11.2 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 5.7-10.9 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.5-10.2 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 7.0-12.3 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 7.4-11.2 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 7.5-13.3 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 7.7-14.9 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 7.8-12.4 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 8.7-15.5 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 9.4-15.5 QB GLU 67 - HG2 GLN 359 far 0 97 0 - 9.8-13.6 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 10.0-15.1 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 17 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 3.5-7.5 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 3.9-8.3 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 4.0-11.2 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 4.6-6.4 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 5.6-10.4 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 6.9-9.9 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 7.2-13.3 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 7.4-12.9 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 7.7-10.7 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 7.9-12.6 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 7.9-14.2 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 8.5-14.7 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 8.5-14.6 QB GLU 85 - HG3 GLN 359 far 0 96 0 - 9.7-14.9 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 9.9-14.8 QB GLU 67 - HG3 GLN 359 far 0 97 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.85 A increased from 3.42 A): 2 out of 11 assignments used, quality = 0.98: HA GLN 59 + HG3 GLN 59 OK 97 100 98 100 2.1-3.9 3.7=100 HA GLN 59 + HG3 GLN 359 OK 41 100 45 92 3.1-6.3 1316=29, 877/880=28, 2204/1.8=22, 2216/896=18...(22) HA PRO 112 - HG3 GLN 359 far 2 85 3 - 4.1-10.5 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 4.9-12.1 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 5.6-9.8 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 5.7-7.6 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 6.6-9.8 QA GLY 127 - HG3 GLN 59 far 0 99 0 - 6.7-20.0 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 6.9-12.1 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 7.9-11.6 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 9.9-12.8 Violated in 1 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.79 A increased from 3.56 A): 2 out of 16 assignments used, quality = 0.95: HA GLN 59 + HG2 GLN 59 OK 93 97 95 100 2.3-4.2 3.7=100 HA GLN 59 + HG2 GLN 359 OK 39 97 48 85 1.6-6.3 129=25, 2203/1.8=21, 2.9/835=17, 128/2.5=15...(21) HA PRO 112 - HG2 GLN 59 far 0 93 0 - 4.1-9.8 HA PHE 92 - HG2 GLN 359 far 0 65 0 - 4.5-7.9 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 4.7-10.8 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 5.7-7.8 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 6.6-12.3 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.6-10.3 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 7.3-13.0 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 7.7-10.9 QA GLY 127 - HG2 GLN 59 far 0 100 0 - 8.2-20.6 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 8.2-13.3 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 8.4-12.6 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 9.1-12.6 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 9.4-12.4 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 9.5-16.0 Violated in 2 structures by 0.03 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 2 out of 5 assignments used, quality = 0.63: QB ALA 116 + HG3 GLN 59 OK 44 85 53 98 1.5-4.1 2197/3.7=49, 8137/2.5=46, 2206/1.8=39, 1622=37...(13) QB ALA 116 + HG3 GLN 359 OK 34 85 45 89 1.9-5.9 2206/1.8=35, 8135/4.9=34, 8137/2.5=24, 1622=23...(14) QG2 THR 56 - HG3 GLN 59 far 2 89 3 - 3.1-7.8 QG2 THR 56 - HG3 GLN 359 far 2 89 3 - 3.8-8.0 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 5.5-11.0 Violated in 19 structures by 1.32 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.61: QB ALA 116 + HG2 GLN 59 OK 40 85 48 98 1.1-5.0 2197/3.7=51, 8137/2.5=47, 1622/1.8=46, 850/3.5=35...(16) QB ALA 116 + HG2 GLN 359 OK 35 85 48 87 1.5-6.3 8135/4.9=35, 2205/1.8=34, 8137/2.5=25, 856/3.5=16...(14) QG2 THR 56 - HG2 GLN 359 far 4 89 5 - 3.2-7.5 QG2 THR 56 - HG2 GLN 59 far 2 89 3 - 3.6-8.0 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 7.1-11.9 Violated in 20 structures by 1.62 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.59: QD1 LEU 62 + HG3 GLN 59 OK 41 68 63 96 1.3-4.8 2208/1.8=36, 8308/4.9=34, 2.1/8211=31, 2196/3.7=29...(14) QD1 LEU 62 + HG3 GLN 359 OK 32 68 48 98 1.0-5.4 4.4/880=51, 5.1/896=43, 2.1/8211=30, 852/3.5=27...(20) Violated in 2 structures by 0.01 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.50 A increased from 4.82 A): 2 out of 2 assignments used, quality = 0.73: QD1 LEU 62 + HG2 GLN 59 OK 59 68 88 99 2.7-6.2 2207/1.8=54, 8308/4.9=46, 2196/3.7=36, 852/3.5=35...(19) QD1 LEU 62 + HG2 GLN 359 OK 35 68 53 98 1.7-5.8 2207/1.8=42, 852/3.5=36, ~853=30, ~8211=28...(22) 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 9 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.6 2.9=100 H ALA 116 - HA GLN 59 far 0 96 0 - 4.3-6.4 H GLN 59 - HA GLN 359 far 0 100 0 - 4.4-6.3 H ALA 116 - HA GLN 359 far 0 96 0 - 6.4-8.2 H LEU 68 - HA ARG 46 far 0 43 0 - 7.1-9.3 H LEU 89 - HA GLN 359 far 0 93 0 - 7.3-11.2 H LEU 89 - HA GLN 59 far 0 93 0 - 8.8-10.5 H LEU 68 - HA ARG 346 far 0 43 0 - 9.5-12.4 H GLN 101 - HA GLN 359 far 0 100 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 1 out of 3 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.6=100 H GLU 60 - HA GLN 359 far 0 99 0 - 4.8-6.9 H CYS 69 - HA ARG 46 far 0 47 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 10 assignments used, quality = 0.98: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.2-3.0 3.2=100 H GLN 59 + QB GLN 359 OK 39 97 48 85 2.2-3.8 837=21, 835/2.5=17, 2.9/128=12, 161/881=11...(28) H ALA 116 - QB GLN 59 far 0 99 0 - 4.1-7.0 H ALA 116 - QB GLN 359 far 0 99 0 - 5.4-7.1 H GLY 127 - QB GLN 59 far 0 97 0 - 7.2-19.0 H GLN 101 - QB GLN 359 far 0 100 0 - 7.8-10.4 H LEU 89 - QB GLN 359 far 0 99 0 - 7.9-11.3 H LEU 89 - QB GLN 59 far 0 99 0 - 9.8-10.9 H LEU 68 - QB GLN 359 far 0 95 0 - 9.9-12.2 H GLN 101 - QB GLN 59 far 0 100 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 2 out of 2 assignments used, quality = 0.95: H GLU 60 + QB GLN 59 OK 93 100 100 93 1.8-3.3 4.0=66, 4.7/837=27, 862/6.0=19, 172/6.5=16...(12) H GLU 60 + QB GLN 359 OK 23 100 40 57 2.7-4.1 860/5.7=22, 171/881=16, 3.6/128=10, 4.7/2211=10...(9) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 3 out of 8 assignments used, quality = 0.99: H ALA 61 + QB GLN 59 OK 98 98 100 100 3.7-4.8 174/4.0=78, 162/3.2=60, 178/897=59, 872/5.4=48...(13) H ALA 61 + QB GLN 359 OK 46 98 50 93 1.4-3.2 177/881=79, 891=17, 174/2212=17, 162/2211=16...(12) H ALA 117 + QB GLN 59 OK 35 83 48 90 3.3-5.5 1292=75, 1659/8137=56, 1299/2275=9 H GLY 94 - QB GLN 359 far 5 100 5 - 4.2-8.6 H ALA 117 - QB GLN 359 far 0 83 0 - 6.0-7.9 H ARG 123 - QB GLN 59 far 0 73 0 - 7.5-9.5 H GLY 94 - QB GLN 59 far 0 100 0 - 8.3-11.6 H ARG 123 - QB GLN 359 far 0 73 0 - 9.5-11.9 Violated in 1 structures by 0.01 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.32 A increased from 5.01 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.3-5.2 176/897=85, 877/2.5=66, 177/6.5=50, 875/5.4=45...(18) H LEU 62 + QB GLN 359 OK 50 100 50 100 1.6-4.8 881=99, 880/2.5=88, 2215/2.5=25, 177/2213=18...(18) H LEU 93 - QB GLN 359 poor 20 98 20 - 4.6-7.3 H GLN 64 - QB GLN 359 far 10 100 10 - 5.2-7.7 H GLN 64 - QB GLN 59 far 0 100 0 - 5.7-6.6 H LEU 93 - QB GLN 59 far 0 98 0 - 6.9-9.0 Violated in 1 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 2 out of 9 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 99 100 100 99 2.7-3.7 877=65, 883/2198=61, 4.4/2196=28, 2214/2.5=27...(18) H LEU 62 + HA GLN 359 OK 41 100 43 97 2.8-5.8 881/2.5=66, 4.4/8214=47, 880/3.7=46, 877=25...(18) H LEU 93 - HA GLN 359 poor 9 92 25 39 2.8-6.7 1173/8214=18, 161/3.0=6, 1173/2289=5, 6.4/111=4...(9) H LEU 45 - HA ARG 46 far 0 55 0 - 4.9-5.5 H GLN 64 - HA GLN 59 far 0 97 0 - 5.5-6.8 H LEU 93 - HA GLN 59 far 0 92 0 - 5.6-7.8 H GLN 64 - HA GLN 359 far 0 97 0 - 6.8-9.3 H GLN 64 - HA ARG 346 far 0 53 0 - 8.7-12.4 H LEU 45 - HA ARG 346 far 0 55 0 - 9.1-17.1 Violated in 1 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.06 A increased from 4.50 A): 2 out of 12 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 83 90 93 100 3.5-4.5 897/2.5=81, 899/2198=73, 176/877=54, 5.1/2196=36...(11) H ALA 117 + HA GLN 59 OK 42 90 48 97 4.3-5.5 1292/2.5=81, 3.6/2197=77, 1299/2196=33, 130/111=3 H ALA 63 - HA GLN 359 far 0 90 0 - 5.7-8.6 H GLU 90 - HA GLN 359 far 0 100 0 - 6.0-10.9 H HIS 51 - HA GLN 359 far 0 85 0 - 6.9-10.2 H HIS 51 - HA ARG 46 far 0 43 0 - 7.7-9.5 H ALA 117 - HA GLN 359 far 0 90 0 - 7.9-9.5 H HIS 51 - HA GLN 59 far 0 85 0 - 7.9-10.6 H THR 56 - HA GLN 59 far 0 63 0 - 8.5-10.4 H GLU 90 - HA GLN 59 far 0 100 0 - 9.6-11.5 H THR 56 - HA GLN 359 far 0 63 0 - 9.8-12.3 H ALA 63 - HA ARG 346 far 0 47 0 - 9.8-13.9 Violated in 7 structures by 0.12 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 2 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-4.1 3.5=100 QD PHE 92 + HG3 GLN 359 OK 28 95 48 62 1.8-6.3 186/880=17, 147/8211=13, 152/2.5=11, ~159=8...(13) HZ PHE 92 - HG3 GLN 359 poor 19 95 20 - 2.0-8.0 HE22 GLN 59 - HG3 GLN 359 poor 19 98 23 84 2.6-7.3 828/1.8=19, 867/3.7=17, 856/2205=16, ~2222=15...(18) HZ PHE 92 - HG3 GLN 59 far 14 95 15 - 2.0-6.9 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 4.9-8.3 H PHE 50 - HG3 GLN 359 far 0 97 0 - 8.7-13.6 HE22 GLN 107 - HG3 GLN 59 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 4.24 A increased from 3.99 A): 1 out of 11 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-4.1 3.5=100 HE21 GLN 59 - HG3 GLN 359 far 9 95 10 - 2.7-7.3 H ALA 95 - HG3 GLN 359 far 2 89 3 - 3.6-7.3 H GLY 57 - HG3 GLN 59 far 0 92 0 - 4.7-9.3 H GLY 57 - HG3 GLN 359 far 0 92 0 - 5.4-10.7 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 5.5-10.8 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 6.6-10.5 H LEU 122 - HG3 GLN 59 far 0 93 0 - 6.6-9.0 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 7.7-10.9 H ALA 95 - HG3 GLN 59 far 0 89 0 - 8.2-11.9 HE21 GLN 101 - HG3 GLN 59 far 0 97 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.96 A increased from 3.72 A): 1 out of 9 assignments used, quality = 0.73: H GLN 59 + HG3 GLN 59 OK 73 78 98 95 2.2-3.9 4.9=52, 837/2.5=51, 835/1.8=48, 165/3.5=25...(10) H GLN 59 - HG3 GLN 359 far 10 78 13 - 3.8-5.1 H ALA 116 - HG3 GLN 59 far 7 99 8 - 3.7-6.9 H ALA 116 - HG3 GLN 359 far 0 99 0 - 4.4-9.8 H LEU 89 - HG3 GLN 359 far 0 100 0 - 6.6-13.0 H GLY 127 - HG3 GLN 59 far 0 78 0 - 7.8-20.8 H GLN 101 - HG3 GLN 59 far 0 92 0 - 8.9-13.6 H GLN 101 - HG3 GLN 359 far 0 92 0 - 9.1-13.9 H LEU 89 - HG3 GLN 59 far 0 100 0 - 10.0-13.6 Violated in 7 structures by 0.06 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 2 out of 5 assignments used, quality = 0.90: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 1.6-5.1 4.9=100 H GLU 60 + HG3 GLN 359 OK 22 87 35 73 3.3-6.2 171/880=30, 860/7.3=29, 3.6/2203=24, 2212/2.5=14...(7) H GLN 105 - HG3 GLN 59 far 0 85 0 - 9.6-12.9 H GLN 105 - HG3 GLN 359 far 0 85 0 - 9.8-14.4 H CYS 69 - HG3 GLN 359 far 0 99 0 - 10.0-14.7 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 8 assignments used, quality = 0.99: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.1-3.5 3.5=100 HE22 GLN 59 + HG2 GLN 359 OK 48 98 60 82 1.7-6.5 1.7/2222=20, 828=17, 867/3.7=16, 856/2206=16...(18) HZ PHE 92 - HG2 GLN 59 poor 19 95 38 53 2.0-7.1 176/2206=24, 168/7.2=21, 169/7.9=13, 2174/7.2=4...(6) HZ PHE 92 - HG2 GLN 359 far 17 95 18 - 1.8-8.7 QD PHE 92 - HG2 GLN 359 poor 14 95 33 45 2.9-7.1 152/2.5=10, ~159=8, 108/3.7=6, 164/4.9=6...(12) QD PHE 92 - HG2 GLN 59 far 0 95 0 - 5.2-8.2 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.5-13.6 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 9.5-12.5 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): 2 out of 11 assignments used, quality = 0.96: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.1-4.0 3.5=100 HE21 GLN 59 + HG2 GLN 359 OK 29 95 40 77 1.9-7.1 1.7/2221=19, 829=16, 850/2206=14, 163/4.9=12...(17) H ALA 95 - HG2 GLN 359 far 0 89 0 - 5.2-8.6 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 5.4-10.1 H GLY 57 - HG2 GLN 359 far 0 92 0 - 5.5-9.8 H GLY 57 - HG2 GLN 59 far 0 92 0 - 5.9-9.6 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 6.0-10.7 H LEU 122 - HG2 GLN 59 far 0 93 0 - 6.8-9.3 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 7.6-11.5 H ALA 95 - HG2 GLN 59 far 0 89 0 - 9.0-12.6 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.51 A increased from 3.80 A): 3 out of 8 assignments used, quality = 0.81: H GLN 59 + HG2 GLN 59 OK 62 63 100 100 2.0-3.7 2219/1.8=89, 4.9=77, 837/2.5=46, 165/3.5=27...(11) H ALA 116 + HG2 GLN 59 OK 29 96 35 88 3.5-7.4 2.9/2206=38, ~1622=33, ~8137=31, ~2205=28...(7) H GLN 59 + HG2 GLN 359 OK 27 63 48 89 2.2-5.3 2.9/2204=23, 2211/2.5=19, 835=16, ~2203=15...(23) H ALA 116 - HG2 GLN 359 far 12 96 13 - 4.2-10.3 H LEU 89 - HG2 GLN 359 far 0 97 0 - 7.9-12.9 H GLN 101 - HG2 GLN 359 far 0 81 0 - 8.2-13.9 H GLY 127 - HG2 GLN 59 far 0 63 0 - 9.5-21.5 H GLN 101 - HG2 GLN 59 far 0 81 0 - 9.7-12.7 Violated in 3 structures by 0.01 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.11 A increased from 4.31 A): 2 out of 6 assignments used, quality = 0.80: H GLU 60 + HG2 GLN 59 OK 73 73 100 100 1.9-5.1 4.9=100 H GLU 60 + HG2 GLN 359 OK 25 73 50 67 2.5-5.1 3.6/2204=24, 860/7.3=24, 4.7/835=18, 6.6/2221=10...(7) H LEU 65 - HG2 GLN 359 far 0 68 0 - 5.6-9.6 H LEU 65 - HG2 GLN 59 far 0 68 0 - 9.0-10.7 H GLN 105 - HG2 GLN 359 far 0 71 0 - 9.4-15.5 H GLN 105 - HG2 GLN 59 far 0 71 0 - 9.6-13.2 Violated in 1 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.47 A increased from 3.27 A): 1 out of 10 assignments used, quality = 0.53: QB ALA 63 + HA GLU 60 OK 53 97 90 60 1.9-3.6 911/2247=41, 863/3.0=31, 523=2 QG ARG 74 - HA GLU 67 far 0 54 0 - 5.1-8.4 QB ALA 63 - HA GLU 360 far 0 97 0 - 5.2-6.8 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.9-8.4 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 7.4-10.8 QB ALA 63 - HA GLU 367 far 0 86 0 - 7.6-9.6 QG ARG 74 - HA GLU 367 far 0 54 0 - 8.0-13.2 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 8.8-12.2 Violated in 6 structures by 0.14 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 2 out of 17 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.8-3.8 3.7=100 HA THR 56 + HG3 GLU 60 OK 32 81 40 99 2.7-6.4 3.2/2229=61, 3.0/2105=48, 3.6/824=43, ~2231=38...(12) HA2 GLY 57 - HG3 GLU 60 far 2 73 3 - 4.2-6.9 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 4.8-9.0 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 5.0-8.3 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 5.2-11.1 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 5.2-8.6 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 5.3-8.9 HA THR 56 - QG GLU 399 far 0 67 0 - 5.3-11.5 HA THR 56 - HG3 GLU 360 far 0 81 0 - 5.4-9.8 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 6.1-9.5 HA ALA 117 - QG GLU 399 far 0 86 0 - 7.3-13.2 HA GLU 53 - QG GLU 399 far 0 90 0 - 7.4-13.1 HA GLU 53 - QG GLU 99 far 0 90 0 - 7.5-10.5 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 9.1-11.7 HA ALA 117 - QG GLU 99 far 0 86 0 - 9.9-12.0 HA THR 56 - QG GLU 99 far 0 67 0 - 10.0-12.9 Violated in 2 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.59 A increased from 3.38 A): 1 out of 9 assignments used, quality = 0.97: HA GLU 60 + HG2 GLU 60 OK 97 100 98 100 2.1-3.4 135=100, 3.0/2245=41, 134/3.0=35, 3.0/298=30...(11) HA2 GLY 57 - HG2 GLU 60 far 7 87 8 - 3.4-7.9 HA THR 56 - HG2 GLU 60 far 0 65 0 - 4.2-7.1 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 5.1-10.8 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 5.1-8.3 HA THR 56 - HG2 GLU 360 far 0 65 0 - 5.6-10.9 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 5.9-9.2 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 6.1-10.5 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 8.4-11.7 Violated in 4 structures by 0.03 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 60 - HB3 GLU 360 far 2 100 3 - 3.5-5.7 HA THR 56 - HB3 GLU 60 far 2 65 3 - 3.4-7.0 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 4.0-13.0 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 4.3-8.4 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 4.5-6.7 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 5.2-9.7 HA THR 56 - HB3 GLU 360 far 0 65 0 - 6.4-9.0 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 6.4-8.5 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 8.8-10.5 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.4-2.9 1765=79, 2231/1.8=73, 1767/3.0=61, 2236/3.0=57...(12) QG2 THR 56 - HG3 GLU 360 far 5 97 5 - 1.7-8.6 QG2 THR 56 - QG GLU 399 far 0 85 0 - 6.1-10.3 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.7-11.0 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 7.9-14.1 HG3 GLN 91 - HG3 GLU 360 far 0 93 0 - 8.1-13.9 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 8.3-10.9 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 8.5-14.4 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.60 A increased from 3.68 A): 1 out of 6 assignments used, quality = 0.89: HG12 ILE 100 + QG GLU 99 OK 89 90 100 100 2.3-4.8 3492/243=67, 3477=49, 3.2/1613=45, ~1612=40...(16) HB3 LEU 122 - QG GLU 99 far 2 83 3 - 3.8-9.2 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 7.7-11.6 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 8.8-13.1 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 8.8-13.8 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.9-12.9 Violated in 1 structures by 0.01 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.94: QG2 THR 56 + HG2 GLU 60 OK 94 97 98 99 1.5-3.5 1765/1.8=77, 1767/3.0=63, 2236/3.0=58, ~2105=38...(10) QG2 THR 56 - HG2 GLU 360 far 2 97 3 - 2.1-8.8 HG3 GLN 91 - HG2 GLU 360 far 0 93 0 - 6.4-13.0 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.7-9.8 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.1-13.8 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 7.7-13.5 Violated in 1 structures by 0.03 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.6-11.8 HG12 ILE 100 + HG2 GLU 60 far 0 100 0 - 8.7-14.2 HG12 ILE 100 + HG2 GLU 360 far 0 100 0 - 8.9-13.8 Violated in 20 structures by 5.33 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 9 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.4-3.5 1767=96, 2236/1.8=74, 1765/3.0=58, 2231/3.0=57...(11) QG2 THR 56 - HB3 GLU 360 far 12 97 13 - 3.1-7.2 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 6.7-12.2 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.0-9.2 HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 8.1-13.1 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 8.3-17.2 HG3 GLN 91 - HB3 GLU 60 far 0 93 0 - 9.8-12.7 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 14 assignments used, quality = 0.00: QB ALA 63 + HB3 GLU 60 far 7 68 10 - 3.7-6.0 QG ARG 66 + HB2 GLU 81 far 4 85 5 - 3.1-12.2 QG ARG 74 + HB2 GLU 81 far 0 92 0 - 4.2-8.1 QB ALA 63 + HB3 GLU 360 far 0 68 0 - 4.5-6.3 QG ARG 74 + HB2 GLU 381 far 0 92 0 - 5.5-11.9 QG ARG 66 + HB2 GLU 381 far 0 85 0 - 7.8-16.0 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 8.0-11.8 HG12 ILE 100 + HB3 GLU 60 far 0 100 0 - 8.1-12.9 QB ALA 63 + HB2 GLU 81 far 0 63 0 - 8.9-15.6 QB ALA 63 + HB2 GLU 381 far 0 63 0 - 8.9-18.1 HG12 ILE 100 + HB3 GLU 360 far 0 100 0 - 9.6-12.7 QG ARG 66 + HB3 GLU 360 far 0 90 0 - 9.8-13.1 Violated in 18 structures by 0.61 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 4.09 A increased from 3.63 A): 1 out of 17 assignments used, quality = 0.74: QG ARG 66 + QB GLU 67 OK 74 86 88 98 3.0-4.0 953/951=61, 2456/2.5=55, 2459/2.5=48, 5.5=40...(13) QB ALA 63 - HB3 GLN 64 poor 9 31 28 - 3.9-4.9 QB ALA 63 - HB2 GLU 60 far 3 68 5 - 4.2-5.6 QB ALA 63 - HB3 GLN 364 far 2 31 8 - 2.6-7.2 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 4.5-7.7 QB ALA 63 - QB GLU 67 far 0 64 0 - 5.0-6.6 QB ALA 63 - HB2 GLU 360 far 0 68 0 - 5.1-7.2 QG ARG 74 - QB GLU 67 far 0 93 0 - 6.2-9.1 QB ALA 63 - QB GLU 367 far 0 64 0 - 6.4-8.1 QG ARG 66 - QB GLU 367 far 0 86 0 - 6.7-8.5 QG ARG 66 - HB3 GLN 364 far 0 45 0 - 7.7-10.1 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.2-12.5 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 8.5-11.1 QG ARG 74 - QB GLU 367 far 0 93 0 - 8.7-13.2 HG12 ILE 100 - HB2 GLU 60 far 0 100 0 - 9.4-12.4 Violated in 7 structures by 0.27 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 19 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.3-3.1 1767/1.8=81, 1765/3.0=59, 2231/3.0=58, 1776/2250=43...(13) QG2 THR 56 - HB2 GLU 360 far 5 97 5 - 3.2-7.2 HG3 GLN 91 - HB3 GLN 64 far 1 48 3 - 3.9-9.7 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 4.5-10.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.0-10.2 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.1-8.4 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 6.8-9.6 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 7.1-10.4 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.2-9.6 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 7.3-13.2 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 7.5-9.5 QG2 THR 56 - HB3 GLN 364 far 0 52 0 - 8.1-12.3 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 8.2-12.9 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 8.3-14.9 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 9.1-13.8 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.1-13.6 QG2 THR 56 - QB GLU 67 far 0 94 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 8 assignments used, quality = 0.97: HE22 GLN 64 + HG3 GLU 60 OK 97 100 98 100 3.0-4.7 1.7/2238=85, 923=76, 925/3.0=69, ~2242=66...(8) H PHE 50 - HG3 GLU 360 far 0 65 0 - 5.5-9.1 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 6.9-12.4 HE22 GLN 64 - HG3 GLU 360 far 0 100 0 - 7.1-12.6 H PHE 50 - HG3 GLU 60 far 0 65 0 - 7.4-10.8 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.3-11.3 HZ PHE 92 - QG GLU 399 far 0 60 0 - 9.0-14.1 HZ PHE 92 - HG3 GLU 360 far 0 73 0 - 9.3-12.6 Violated in 4 structures by 0.03 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.45 A increased from 4.19 A): 1 out of 4 assignments used, quality = 0.97: HE21 GLN 64 + HG3 GLU 60 OK 97 100 98 100 2.9-4.4 914=93, 2242/1.8=81, 1.7/2237=72, 916/3.0=57...(9) H LEU 122 - QG GLU 99 far 0 86 0 - 5.8-8.9 HE21 GLN 64 - HG3 GLU 360 far 0 100 0 - 6.7-12.0 H LEU 122 - QG GLU 399 far 0 86 0 - 9.3-13.1 Violated in 4 structures by 0.04 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 3.2-4.6 862/3.0=85, 2245/1.8=80, 2250/3.0=76, 5.1=71...(16) H GLU 60 - HG3 GLU 360 far 0 100 0 - 5.1-8.7 H GLN 105 - QG GLU 99 far 0 89 0 - 8.4-9.6 H GLU 60 - QG GLU 399 far 0 90 0 - 9.1-12.9 H GLN 105 - QG GLU 399 far 0 89 0 - 10.0-13.7 Violated in 3 structures by 0.01 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 4.5-7.7 H ARG 123 + QG GLU 399 far 0 75 0 - 7.8-12.1 H LEU 118 + QG GLU 99 far 0 83 0 - 9.7-11.8 H LEU 118 + QG GLU 399 far 0 83 0 - 10.0-15.3 Violated in 20 structures by 2.06 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 1 out of 6 assignments used, quality = 0.55: H ALA 102 + QG GLU 99 OK 55 69 80 99 5.1-5.9 2033/3.4=64, 3437/6.0=47, 467/6.9=42, 7.6/243=36...(11) H LEU 62 - HG3 GLU 60 far 7 87 8 - 5.2-7.5 H GLN 64 - HG3 GLU 60 far 0 65 0 - 6.0-7.6 H ALA 102 - QG GLU 399 far 0 69 0 - 7.3-10.1 H LEU 62 - HG3 GLU 360 far 0 87 0 - 7.9-10.9 H GLN 64 - HG3 GLU 360 far 0 65 0 - 8.9-12.6 Violated in 5 structures by 0.03 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.30 A increased from 4.05 A): 1 out of 3 assignments used, quality = 0.87: HE21 GLN 64 + HG2 GLU 60 OK 87 100 88 100 1.6-4.8 914/1.8=78, 916/3.0=53, ~2237=50, ~923=49...(10) HE21 GLN 64 - HG2 GLU 360 far 0 100 0 - 5.3-11.4 H PHE 47 - HG2 GLU 360 far 0 100 0 - 9.8-14.9 Violated in 4 structures by 0.10 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.21: H GLN 64 + HG2 GLU 60 OK 21 65 50 63 4.5-7.3 6.8/2242=37, 2247/135=34, 3664/6.7=10 H LEU 62 - HG2 GLU 60 far 13 87 15 - 3.8-7.1 H LEU 62 - HG2 GLU 360 far 0 87 0 - 6.6-9.9 H GLN 64 - HG2 GLU 360 far 0 65 0 - 7.6-11.9 Violated in 17 structures by 1.01 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 2 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 1.8-4.5 2250/3.0=83, 2251/3.0=81, 3.0/135=81, 2239/1.8=75...(14) H GLU 60 - HG2 GLU 360 far 2 97 3 - 4.0-9.0 Violated in 1 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-2.8 3.0=100 H CYS 69 + HA GLU 67 OK 36 89 48 85 3.2-5.2 959/3.6=48, 199/3.0=27, 987/6.5=16, 6.8=14...(11) H CYS 69 - HA GLU 367 far 0 89 0 - 3.9-7.6 H GLU 60 - HA GLU 360 far 0 100 0 - 5.0-7.5 H CYS 69 - HA GLU 360 far 0 99 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 1 out of 11 assignments used, quality = 0.30: H GLN 64 + HA GLU 60 OK 30 100 38 81 3.7-4.9 911/2225=72, 2244/135=18, 3664/5.4=16 H LEU 62 - HA GLU 60 far 12 99 13 - 3.8-5.5 H LEU 62 - HA GLU 360 far 2 99 3 - 4.4-7.7 H LEU 45 - HA GLU 367 far 0 76 0 - 5.4-7.5 H GLN 64 - HA GLU 360 far 0 100 0 - 6.4-9.0 H GLN 64 - HA GLU 67 far 0 91 0 - 7.0-8.4 H LEU 93 - HA GLU 360 far 0 99 0 - 7.2-11.4 HE1 HIS 51 - HA GLU 360 far 0 57 0 - 7.3-10.8 H LEU 45 - HA GLU 67 far 0 76 0 - 7.5-11.8 HE1 HIS 51 - HA GLU 60 far 0 57 0 - 9.0-12.6 H LEU 93 - HA GLU 60 far 0 99 0 - 10.0-12.1 Violated in 19 structures by 1.18 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 8 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.0-3.5 3.6=100 H ALA 61 - HA GLU 360 poor 19 85 23 - 2.8-5.8 H GLY 94 - HA GLU 360 far 0 100 0 - 6.1-11.3 H ALA 117 - HA GLU 60 far 0 97 0 - 8.6-10.2 H GLY 94 - HA GLU 60 far 0 100 0 - 9.2-12.2 H GLU 90 - HA GLU 360 far 0 76 0 - 9.3-13.9 H VAL 77 - HA GLU 67 far 0 85 0 - 9.4-13.0 H GLU 90 - HA GLU 367 far 0 64 0 - 9.9-12.9 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 5 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.6-4.1 4.1=96, 2252/1.8=86, 172/2250=56, 3.6/134=36...(8) H ALA 61 - HB2 GLU 360 far 4 71 5 - 4.2-7.5 H ALA 61 - HB3 GLN 64 far 0 33 0 - 4.7-7.8 H ALA 61 - HB3 GLN 364 far 0 33 0 - 8.2-11.5 H ALA 61 - QB GLU 67 far 0 66 0 - 9.0-10.6 Violated in 3 structures by 0.02 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 8 assignments used, quality = 0.81: H GLU 60 + HB2 GLU 60 OK 81 89 93 98 2.1-3.2 2251/1.8=62, 4.1=49, 172/4.1=31, 2245/3.0=31...(13) H CYS 69 - QB GLU 367 far 2 96 3 - 3.5-7.4 H CYS 69 - QB GLU 67 far 0 96 0 - 4.1-5.4 H GLU 60 - HB2 GLU 360 far 0 89 0 - 4.8-6.9 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.2-9.5 H GLU 60 - HB3 GLN 64 far 0 44 0 - 6.9-9.1 H GLU 60 - HB3 GLN 364 far 0 44 0 - 8.0-12.3 H CYS 69 - HB3 GLN 364 far 0 54 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 3 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.3-3.1 862=94, 2250/1.8=76, 172/2252=41, 2245/3.0=36...(15) H GLU 60 - HB3 GLU 360 far 0 97 0 - 3.8-6.2 H CYS 69 - HB2 GLU 81 far 0 97 0 - 6.6-15.5 Violated in 3 structures by 0.02 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.42: H ALA 61 + HB3 GLU 60 OK 42 71 63 96 2.6-3.4 4.1=67, 2249/1.8=61, 172/862=48, 5.0/298=15...(7) H ALA 61 - HB3 GLU 360 far 0 71 0 - 4.0-8.0 Violated in 20 structures by 0.60 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 9 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 360 poor 13 73 48 37 1.2-4.9 794/1.8=36, 152/276=2 H GLN 71 - QB GLU 67 far 7 91 8 - 4.4-6.0 H TYR 52 - HB2 GLU 60 far 2 73 3 - 4.5-8.0 H TYR 52 - HB3 GLN 364 far 0 34 0 - 6.2-9.9 H GLN 71 - QB GLU 367 far 0 91 0 - 6.3-9.6 H TYR 52 - HB3 GLN 64 far 0 34 0 - 6.9-10.3 H ARG 74 - QB GLU 367 far 0 53 0 - 7.6-12.0 H ARG 74 - QB GLU 67 far 0 53 0 - 7.9-9.9 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.2-11.4 Violated in 20 structures by 1.32 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 74 100 78 96 2.7-4.0 908/2349=46, 3.8/2332=42, 201/207=35, 907/2329=34...(10) H LEU 62 - HA ALA 361 far 0 99 0 - 5.0-7.5 H GLN 64 - HA ALA 361 far 0 100 0 - 5.5-7.1 H LEU 93 - HA ALA 61 far 0 99 0 - 6.9-10.0 H LEU 93 - HA ALA 361 far 0 99 0 - 7.1-11.9 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 9.1-11.7 H LEU 93 - HA ARG 108 far 0 73 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 1 out of 5 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.3-5.6 174/2.9=96, 1671/2.1=71, 6.4=64, 2250/5.9=61...(10) H GLU 60 - HA ALA 361 poor 14 97 40 37 4.5-6.8 1671/2.1=20, 171/3.6=16, 2212/7.9=6 H GLN 105 - HA ARG 108 far 2 69 3 - 5.6-7.8 H GLN 105 - HA GLN 107 far 0 91 0 - 6.6-7.3 H CYS 69 - HA ALA 61 far 0 100 0 - 7.7-9.6 Violated in 4 structures by 0.02 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.91: QE PHE 50 + HA ALA 61 OK 91 96 95 100 1.7-2.9 71=96, 266/2.1=83, ~277=47, 78/3.6=39...(11) QE PHE 50 - HA ALA 361 far 0 96 0 - 4.4-6.2 Violated in 3 structures by 0.07 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 + HA ALA 61 far 0 57 0 - 4.8-6.2 QE PHE 47 + HA ALA 361 far 0 57 0 - 5.6-7.4 H GLU 67 + HA ALA 61 far 0 97 0 - 6.9-8.0 H GLU 67 + HA ALA 361 far 0 97 0 - 8.7-11.0 Violated in 20 structures by 3.54 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 out of 2 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 69 100 75 92 1.0-3.3 2269=41, 2.1/2278=17, 2279/2.1=13, ~2269=11...(30) 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 4 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 82 90 93 98 1.5-3.3 2361=50, 2.1/2374=31, 8289/8215=30, 2368/779=28...(23) QD1 LEU 65 + QD2 LEU 362 OK 41 90 50 91 1.4-3.6 2.1/2374=30, 8289/147=27, 2361=24, 3.1/2366=15...(21) QD2 LEU 93 - QD2 LEU 62 far 2 63 3 - 3.7-6.5 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 4.0-7.3 Violated in 4 structures by 0.08 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 2 out of 16 assignments used, quality = 0.75: QG1 VAL 88 + QD2 LEU 62 OK 64 100 65 99 1.4-2.9 2.1/3148=50, 8202/779=40, 2270/2.1=33, 4.1/2314=25...(23) QG1 VAL 88 + QD2 LEU 362 OK 29 100 33 89 1.6-4.2 3777/8268=31, 3796/8266=28, 3794/8264=26, 2270/2.1=16...(19) QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 5.4-6.9 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 5.4-8.7 QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 5.6-7.7 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 5.7-9.5 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 6.4-9.0 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 6.5-9.5 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 6.6-8.9 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 7.3-10.1 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.4-9.0 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.5-9.7 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.6-9.8 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 8.6-10.4 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 8.6-12.0 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 9.6-11.7 Violated in 18 structures by 0.65 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 6 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 + QD2 LEU 362 OK 37 100 43 87 2.1-3.9 2.1/2269=27, 2278=25, 2279/2.1=15, ~2269=13...(23) HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 3.7-7.0 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.2-6.1 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 4.5-7.9 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 5.4-6.7 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.2 3.1=100 HG3 GLN 91 - QD2 LEU 362 far 14 95 15 - 1.5-5.6 HG3 GLN 91 - QD2 LEU 62 far 2 95 3 - 1.7-7.8 HB3 LEU 62 - QD2 LEU 362 far 0 78 0 - 3.5-4.6 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.5-8.8 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 6.0-9.3 Violated in 3 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 3 out of 13 assignments used, quality = 0.89: QB ALA 61 + QD2 LEU 62 OK 64 100 65 99 1.9-4.1 8145/8215=51, 8146/8216=45, 882/4.4=38, 1603/3.9=31...(21) HB3 PRO 112 + QD2 LEU 62 OK 45 95 48 100 1.4-4.4 2.3/3747=48, 2.3/3746=45, 1.8/3752=42, 3751=33...(27) QB ALA 61 + QD2 LEU 362 OK 44 100 50 89 1.7-3.7 8145/147=30, 8146/166=21, 1595=19, 882/888=18...(21) HB3 GLU 113 - QD2 LEU 362 far 2 76 3 - 3.8-7.4 HB3 PRO 112 - QD2 LEU 362 far 0 95 0 - 4.0-6.1 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 5.6-8.4 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.8-9.8 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 6.1-10.3 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 6.7-9.5 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 8.2-11.1 QB ARG 46 - QD2 LEU 362 far 0 60 0 - 9.4-12.2 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 9.8-11.9 HB2 ARG 74 - QD2 LEU 62 far 0 68 0 - 9.8-13.4 Violated in 10 structures by 0.22 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 4.03 A increased from 3.58 A): 4 out of 20 assignments used, quality = 0.98: HB2 PRO 112 + QD2 LEU 62 OK 95 100 95 100 1.4-4.0 3752=72, 2.3/3747=65, 2.3/3746=62, 1.8/3751=49...(29) HB2 PRO 112 + QD2 LEU 362 OK 42 100 43 100 2.9-5.6 8264=88, 1.8/8266=72, 2.3/8268=69, 8265/2.1=68...(20) QB GLN 59 + QD2 LEU 62 OK 29 97 30 99 2.9-5.2 2.5/2195=33, ~8308=33, 897/5.1=31, ~2198=30...(28) QB GLN 59 + QD2 LEU 362 OK 25 97 28 91 1.6-5.0 881/4.8=34, 2.5/8211=23, 3.9/853=21, 2.5/2195=19...(22) HB3 PRO 58 - QD2 LEU 62 far 12 71 18 - 3.0-6.5 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 4.4-7.3 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 4.9-8.5 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.4-9.0 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 5.6-8.8 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 5.7-9.7 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 5.8-8.2 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.2-8.5 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.5-9.5 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.7-9.7 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 8.0-9.9 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 9.1-10.7 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.7-12.7 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.8-13.5 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 9.9-12.3 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 5.50 A increased from 4.69 A): 5 out of 10 assignments used, quality = 0.92: HG2 GLN 59 + QD2 LEU 62 OK 50 99 53 97 3.5-7.1 2208/2.1=49, 3.7/2195=48, ~2207=41, 3.5/853=27...(13) HG2 GLU 113 + QD2 LEU 62 OK 48 60 80 99 3.8-6.8 ~3835=41, 1266/1275=39, 7.3/3746=37, 3833=37...(15) HG2 GLN 59 + QD2 LEU 362 OK 42 99 48 91 2.3-7.1 3.5/853=43, ~2207=32, 2208/2.1=29, 3.7/2195=27...(12) HG2 GLU 113 + QD2 LEU 362 OK 30 60 50 99 2.0-5.6 3.9/3836=78, 1.8/3834=53, 7.0/8266=41, 7.0/8264=37...(14) QB GLU 90 + QD2 LEU 362 OK 21 76 30 90 2.9-6.5 1157/2312=34, 6.4/2317=23, 5.4/3177=15, 6.0/1133=14...(19) QB GLU 90 - QD2 LEU 62 poor 19 76 25 - 4.6-7.7 HG3 GLN 64 - QD2 LEU 62 far 2 96 3 - 5.6-8.5 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 6.6-9.6 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 6.7-9.6 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.6-9.9 Violated in 0 structures by 0.00 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 4 out of 6 assignments used, quality = 0.80: HB3 PHE 92 + QD2 LEU 62 OK 38 65 60 96 1.2-3.4 2.4/2308=46, 4.4/2309=27, 1.8/3238=26, 3.0/3228=23...(19) HB2 PHE 92 + QD2 LEU 62 OK 36 73 50 97 1.2-3.6 2.4/2308=46, 1.8/3237=30, 4.4/2309=27, 3.0/3228=23...(21) HB2 PHE 92 + QD2 LEU 362 OK 32 73 50 86 1.7-3.6 2.4/147=24, 429/2317=21, 444/1173=17, 1.8/3237=17...(17) HB3 PHE 92 + QD2 LEU 362 OK 27 65 48 86 1.2-4.6 2.4/147=24, 1.8/3238=22, 4.0/2317=19, 3.0/3228=16...(16) HD2 ARG 66 - QD2 LEU 62 far 5 97 5 - 4.1-7.1 HD2 ARG 66 - QD2 LEU 362 far 0 97 0 - 4.8-8.5 Violated in 16 structures by 0.58 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 5 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 70 100 75 93 1.0-3.3 2260=41, 2278/2.1=17, 8214/2196=15, 3752/8265=14...(29) QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 9.2-12.9 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.2-12.9 HB3 ARG 44 - QD1 LEU 62 far 0 100 0 - 9.3-13.9 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 14 assignments used, quality = 0.81: QG1 VAL 88 + QD1 LEU 62 OK 72 100 73 99 1.6-3.9 2262/2.1=58, 8202/3.9=52, ~3148=43, 886/4.4=31...(16) QG1 VAL 88 + QD1 LEU 362 OK 34 100 38 92 1.6-5.3 3794/8265=40, 3796/8267=39, 2262/2.1=26, 2262/2269=20...(16) HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 5.4-7.9 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 5.7-9.4 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 5.7-9.3 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.7-7.9 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 5.7-9.8 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.0-8.6 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 6.3-10.4 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 6.7-9.4 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 6.8-10.0 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.5-9.7 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.0-11.8 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 8.1-11.2 Violated in 13 structures by 0.60 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 1.9-3.2 3.1=100 HG3 GLN 91 - QD1 LEU 62 far 2 95 3 - 2.5-8.7 HB3 LEU 62 - QD1 LEU 362 far 2 78 3 - 3.3-5.8 HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 3.7-6.5 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.2-8.2 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 5.9-9.7 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 34 100 38 92 2.1-4.5 2.1/2269=32, 2278/2.1=24, 2279=22, ~2269=16...(25) QB ALA 115 - QD1 LEU 62 poor 19 97 20 - 3.0-5.2 QB ALA 115 - QD1 LEU 362 far 2 97 3 - 3.4-5.9 HB3 LEU 93 - QD1 LEU 362 far 2 71 3 - 1.5-6.9 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 4.0-7.1 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 13 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.6 3.1=100 HB2 LEU 62 - QD1 LEU 362 far 5 96 5 - 2.8-5.7 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.0-10.6 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 6.0-10.9 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 6.1-8.9 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 6.3-9.6 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 7.1-12.1 HG2 ARG 70 - QD1 LEU 362 far 0 83 0 - 7.3-11.8 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 7.5-11.2 HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 8.3-12.2 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 9.1-12.3 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.9-12.5 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 10.0-14.2 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 11 assignments used, quality = 0.82: HB3 PRO 112 + QD1 LEU 62 OK 61 95 65 100 1.2-4.1 3751/2.1=35, ~3747=33, 1.8/3792=33, ~3746=32...(28) QB ALA 61 + QD1 LEU 362 OK 35 100 48 73 1.3-5.2 8209/2.1=23, 882/889=15, 1596=14, 8209/2260=12...(18) QB ALA 61 + QD1 LEU 62 OK 30 100 33 92 2.0-4.6 882/4.4=43, 1603/3.9=35, 8209/2.1=34, 1596=25...(16) HB3 PRO 112 - QD1 LEU 362 far 9 95 10 - 3.3-6.2 HB3 GLU 113 - QD1 LEU 362 far 8 76 10 - 3.2-6.7 HG LEU 96 - QD1 LEU 362 far 2 81 3 - 3.5-10.1 HB3 GLU 113 - QD1 LEU 62 far 0 76 0 - 4.0-7.1 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 5.3-9.9 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.7-8.8 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.4-10.5 QB ARG 46 - QD1 LEU 362 far 0 60 0 - 9.6-14.5 Violated in 7 structures by 0.24 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 4.33 A increased from 3.65 A): 5 out of 22 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 95 100 95 100 1.3-4.3 3792=58, 3752/2.1=58, ~3747=48, ~3746=46...(27) QB GLN 59 + QD1 LEU 62 OK 56 97 58 100 2.2-5.5 3.2/8308=65, 2.5/2196=48, 8137/1619=45, ~2198=36...(28) HB2 PRO 112 + QD1 LEU 362 OK 45 100 45 100 2.9-6.0 8265=98, 8264/2.1=81, 1.8/8267=76, ~8266=55...(18) QB GLN 59 + QD1 LEU 362 OK 36 97 38 99 1.8-6.2 ~8214=53, 881/4.8=40, ~8218=37, 2.5/2196=25...(24) HB3 PRO 58 + QD1 LEU 62 OK 21 71 33 91 3.2-6.1 3.9/8308=56, 2138/1619=50, 4.9/2196=28, 3889/3885=9...(14) HB3 PRO 58 - QD1 LEU 362 poor 18 71 30 87 3.7-7.5 8257/1619=59, 8252/3885=40, 4.9/2196=15, 3.9/842=14...(11) QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.0-6.8 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.1-8.8 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 5.7-10.1 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 5.9-11.0 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.0-9.6 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 6.0-9.1 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 6.2-9.4 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 7.0-10.4 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.4-10.1 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.7-11.4 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 8.0-11.2 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.1-12.6 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.8-12.6 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 8.9-11.7 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.2-13.1 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 9.4-12.4 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): 4 out of 10 assignments used, quality = 0.98: HG2 GLU 113 + QD1 LEU 62 OK 74 85 88 100 2.5-5.9 3832=54, 3838/8301=50, 1.8/3835=48, 3.9/3837=45...(18) HG2 GLN 59 + QD1 LEU 62 OK 74 87 85 100 2.7-6.2 4.9/8308=67, 3.7/2196=54, 2206/8301=37, 3.5/857=37...(19) HG2 GLN 59 + QD1 LEU 362 OK 42 87 50 97 1.7-5.8 3.5/852=33, 2206/1619=31, 3.7/2196=29, 1.8/2207=28...(18) HG2 GLU 113 + QD1 LEU 362 OK 42 85 50 98 1.8-5.4 ~3834=42, 7.0/8265=39, 7.0/8267=39, 1.8/3835=38...(15) QB GLU 90 - QD1 LEU 362 poor 15 95 28 58 3.3-7.5 7.6/2270=11, 3.3/2303=10, ~2311=9, 6.0/2305=9...(11) HG3 GLN 64 - QD1 LEU 62 far 5 100 5 - 5.2-9.2 QB GLU 90 - QD1 LEU 62 far 5 95 5 - 4.9-8.1 HG3 GLN 64 - QD1 LEU 362 far 0 100 0 - 6.8-11.4 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 7.4-11.0 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.50 A increased from 5.09 A): 3 out of 4 assignments used, quality = 0.79: HB2 PHE 92 + QD1 LEU 62 OK 47 85 55 100 1.0-4.0 ~2308=51, ~147=50, ~3237=45, 3238/2.1=42...(18) HB2 PHE 92 + QD1 LEU 362 OK 42 85 50 99 0.8-3.9 ~8215=80, 3238/2.1=35, 4.4/2302=28, ~147=26...(20) HD2 ARG 66 + QD1 LEU 62 OK 32 99 45 71 4.1-8.8 2422/5.9=43, 8.9/2306=22, 1290/3.9=16, ~8212=14...(6) HD2 ARG 66 - QD1 LEU 362 far 7 99 8 - 5.1-10.6 Violated in 10 structures by 0.16 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 65 100 68 97 2.1-3.9 2269/2.1=34, 2263=27, 8218/839=25, 2.1/2279=22...(29) 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 81 100 83 99 2.1-4.5 2269/2.1=40, 2.1/2278=35, ~2269=27, ~2260=26...(29) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.36 A increased from 4.76 A): 2 out of 8 assignments used, quality = 0.93: QD1 LEU 65 + HG LEU 62 OK 86 97 90 99 3.3-5.5 2261/2.1=66, 2368/4.3=49, 887/884=41, ~2374=39...(14) QD1 LEU 65 + HG LEU 362 OK 46 97 50 96 0.8-4.7 ~2374=38, 2261/2.1=33, ~2366=24, 2261/2278=23...(17) QD2 LEU 89 - HG LEU 62 poor 16 65 43 56 1.6-7.1 6.5/2288=24, 3744/3742=23, 3200/2298=15, 3795/2282=11 QD2 LEU 89 - HG LEU 362 far 10 65 15 - 4.2-8.8 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 7.3-10.7 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 8.0-11.0 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 8.1-13.5 QD1 LEU 84 - HG LEU 362 far 0 71 0 - 9.0-13.6 Violated in 1 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 12 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-2.9 3.0=100 HG LEU 89 - HG LEU 62 far 3 60 5 - 3.8-10.4 HB2 LEU 62 - HG LEU 362 far 0 99 0 - 5.1-7.4 QB LEU 84 - HG LEU 62 far 0 100 0 - 5.9-12.5 HG LEU 89 - HG LEU 362 far 0 60 0 - 6.9-11.5 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 7.3-11.0 QB LEU 84 - HG LEU 362 far 0 100 0 - 7.5-12.4 HG2 ARG 70 - HG LEU 362 far 0 90 0 - 8.4-12.5 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 8.8-12.7 QB ARG 48 - HG LEU 362 far 0 78 0 - 8.8-13.0 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 9.3-13.5 HB2 LEU 86 - HG LEU 362 far 0 100 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 5.50 A increased from 4.48 A): 3 out of 9 assignments used, quality = 0.99: QB ALA 61 + HG LEU 62 OK 97 99 98 100 2.9-5.8 882/5.3=70, 1603/4.3=69, 8209/2.1=58, 1596/2.1=58...(17) HB3 PRO 112 + HG LEU 62 OK 53 78 68 100 1.2-5.4 ~3747=72, ~3746=70, ~1873=63, 3751/2.1=59...(31) QB ALA 61 + HG LEU 362 OK 47 99 50 94 1.5-4.7 1595/2.1=39, 1596/2.1=33, 8145/145=24, 6.0/2279=23...(16) QB ARG 66 - HG LEU 62 poor 18 71 25 - 4.3-7.5 HB3 PRO 112 - HG LEU 362 far 8 78 10 - 4.6-7.6 HG LEU 96 - HG LEU 362 far 0 96 0 - 5.9-13.0 QB ARG 66 - HG LEU 362 far 0 71 0 - 6.5-9.4 HG LEU 96 - HG LEU 62 far 0 96 0 - 6.7-12.6 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 7.1-10.8 Violated in 2 structures by 0.01 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 5 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 89 - HG LEU 62 far 0 87 0 - 4.2-9.7 HB3 LEU 62 - HG LEU 362 far 0 100 0 - 4.9-7.7 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 5.9-11.0 HB3 LEU 86 - HG LEU 362 far 0 76 0 - 8.7-13.2 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 5 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 38 100 40 95 3.5-4.6 2269/3.1=31, 2278/3.0=25, 888/3.8=19, 152/1.8=19...(25) HB3 ARG 44 - HB3 LEU 62 far 0 100 0 - 8.4-13.9 QD1 LEU 73 - HB3 LEU 362 far 0 98 0 - 9.1-14.5 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.2-13.9 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 11 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 5.0-9.2 HB2 LEU 62 - HB3 LEU 362 far 0 100 0 - 5.6-9.0 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 5.9-12.0 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 7.2-11.9 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 7.2-11.5 HB2 LEU 86 - HB3 LEU 362 far 0 93 0 - 8.0-13.3 HG2 ARG 70 - HB3 LEU 362 far 0 99 0 - 8.1-13.1 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 8.2-11.1 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 9.0-12.2 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 9.9-13.9 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 7 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 0 100 0 - 5.6-9.0 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 6.0-10.0 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 6.7-11.4 HB3 LEU 86 - HB2 LEU 45 far 0 75 0 - 8.0-15.3 HB3 LEU 86 - HB2 LEU 362 far 0 76 0 - 8.3-13.8 HB3 LEU 89 - HB2 LEU 45 far 0 86 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 62 - HA LEU 362 far 0 100 0 - 4.5-7.9 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 5.7-8.5 HB3 LEU 86 - HA LEU 362 far 0 76 0 - 7.5-12.3 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 7.8-11.6 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 7.9-13.8 HB3 LEU 89 - HA LEU 45 far 0 66 0 - 8.5-12.1 HB3 LEU 86 - HA LEU 62 far 0 76 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 5.49 A increased from 4.63 A): 2 out of 15 assignments used, quality = 0.96: QG1 VAL 88 + HG LEU 62 OK 92 100 93 100 1.7-4.6 8202/4.3=85, ~3148=80, 2262/2.1=69, 2270/2.1=67...(13) QG1 VAL 88 + HG LEU 362 OK 45 100 48 95 1.6-6.3 ~3138=48, 2270/2.1=32, 2262/2.1=31, 2262/2278=26...(11) QD1 LEU 93 - HG LEU 362 far 2 68 3 - 5.2-9.7 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 6.2-8.5 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 7.0-10.3 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.2-9.6 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 7.5-10.9 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 7.7-12.9 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 7.7-12.3 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 7.9-11.7 HB3 LEU 96 - HG LEU 62 far 0 97 0 - 8.0-11.3 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.0-12.3 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 9.1-13.2 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 9.7-12.9 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 9.9-13.1 Violated in 5 structures by 0.14 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 5 out of 12 assignments used, quality = 0.89: HA GLN 59 + QD2 LEU 62 OK 49 96 53 98 1.2-4.1 2198/3.1=46, 2196/2.1=35, ~8308=27, 2195=27...(24) HA PRO 112 + QD2 LEU 62 OK 38 96 40 99 1.5-5.0 3746=53, 1873/3.1=42, 2.3/3752=40, 3.8/3747=36...(23) HA PHE 92 + QD2 LEU 62 OK 32 71 50 90 1.6-3.8 3.7/2308=28, 3.0/3237=21, 3.0/2317=19, 3230/2361=18...(21) HA PHE 92 + QD2 LEU 362 OK 30 71 50 84 1.0-3.4 3.0/2317=19, 3.0/3238=15, 3.6/1173=15, 3.7/147=15...(23) HA GLN 59 + QD2 LEU 362 OK 25 96 33 81 1.6-4.5 2196/2.1=19, 2195=15, 3.7/8211=14, 2196/2269=12...(20) HA GLN 91 - QD2 LEU 362 far 12 100 13 - 3.2-4.8 HA PRO 112 - QD2 LEU 362 far 2 96 3 - 3.6-6.2 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 4.7-7.2 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.5-9.1 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 7.9-10.2 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.3-13.2 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 9.7-12.1 Violated in 2 structures by 0.01 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.79 A increased from 3.56 A): 5 out of 15 assignments used, quality = 0.97: HA GLN 59 + QD1 LEU 62 OK 81 96 85 99 1.3-4.1 2.9/8308=54, 2198/3.1=52, 2196=52, 2197/8301=35...(24) HA PRO 112 + QD1 LEU 62 OK 50 96 53 100 1.4-3.7 3746/2.1=54, 1873/3.1=48, 2.3/2274=34, 2.3/3792=33...(24) HA GLN 59 + QD1 LEU 362 OK 39 96 45 90 1.7-6.3 ~8218=30, 2196=28, 2195/2.1=17, 2.9/842=12...(24) HA PHE 92 + QD1 LEU 362 OK 27 71 48 79 0.8-4.4 ~2317=14, ~1172=13, 2289/2.1=13, ~3238=12...(21) HA PHE 92 + QD1 LEU 62 OK 24 71 40 84 1.6-5.0 3228/2.1=17, ~3237=16, 3.7/2301=15, ~3238=14...(18) HA GLN 91 - QD1 LEU 362 far 15 100 15 - 3.7-6.5 HA PRO 112 - QD1 LEU 362 far 14 96 15 - 2.7-5.7 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 4.5-7.7 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 5.3-8.3 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 7.0-10.5 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 8.7-11.5 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.8-12.1 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 8.8-12.3 HA GLN 82 - QD1 LEU 62 far 0 92 0 - 9.7-13.6 HA GLN 82 - QD1 LEU 362 far 0 92 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 5 out of 10 assignments used, quality = 0.97: HA GLN 59 + HG LEU 62 OK 88 96 93 100 2.2-4.3 2198/3.0=72, 2.9/839=56, 2196/2.1=52, ~8308=45...(19) HA PRO 112 + HG LEU 62 OK 45 96 48 100 1.9-5.3 3746/2.1=74, 1873/3.0=66, 3745/2.1=44, ~3752=38...(24) HA PHE 92 + HG LEU 362 OK 30 71 50 86 1.4-4.0 ~2317=20, ~1172=19, 3228/2.1=18, ~3238=17...(18) HA GLN 59 + HG LEU 362 OK 24 96 28 90 2.8-7.4 ~8218=43, 2196/2.1=28, 2195/2.1=24, 2196/2279=15...(17) HA PHE 92 + HG LEU 62 OK 21 71 33 91 2.7-6.4 3228/2.1=26, ~3237=24, ~3238=20, ~2317=20...(16) HA GLN 91 - HG LEU 362 far 10 100 10 - 3.0-7.2 HA PRO 112 - HG LEU 362 far 2 96 3 - 4.4-7.7 HA GLN 91 - HG LEU 62 far 0 100 0 - 6.8-10.1 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.2-9.9 HB3 SER 111 - HG LEU 362 far 0 68 0 - 9.9-13.5 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 9 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 2.9-3.6 3.6=100 H GLU 90 - HA LEU 362 far 5 100 5 - 4.5-8.7 H ALA 63 - HA LEU 362 far 0 92 0 - 5.2-7.7 H GLU 90 - HA LEU 62 far 0 100 0 - 5.6-7.9 H GLU 90 - HA LEU 45 far 0 82 0 - 5.8-8.7 H HIS 51 - HA LEU 62 far 0 87 0 - 6.7-9.8 H ALA 117 - HA LEU 62 far 0 89 0 - 7.6-9.6 H HIS 51 - HA LEU 362 far 0 87 0 - 8.7-12.4 H HIS 51 - HA LEU 345 far 0 66 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 11 assignments used, quality = 0.89: H LEU 65 + HA LEU 62 OK 78 85 93 100 2.7-3.8 203=78, 202/3.6=43, 2400/2368=36, 2306/3.9=35...(15) H ARG 66 + HA LEU 62 OK 50 63 83 97 2.8-4.3 4.6/203=42, 2767/8202=32, 4.2/2356=30, 5.0/2380=29...(13) HE ARG 44 - HA LEU 45 far 0 71 0 - 5.8-8.7 HE ARG 44 - HA LEU 62 far 0 92 0 - 6.0-12.5 H ARG 66 - HA LEU 45 far 0 45 0 - 7.2-10.1 H ARG 66 - HA LEU 362 far 0 63 0 - 7.5-10.6 H LEU 65 - HA LEU 362 far 0 85 0 - 7.7-9.7 H LEU 65 - HA LEU 345 far 0 64 0 - 8.1-11.3 H LEU 65 - HA LEU 45 far 0 64 0 - 8.2-10.2 H ARG 66 - HA LEU 345 far 0 45 0 - 8.3-11.2 HE ARG 44 - HA LEU 345 far 0 71 0 - 8.5-12.8 Violated in 3 structures by 0.09 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 10 assignments used, quality = 0.94: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.6-2.8 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 32 97 35 93 3.1-5.1 180/3.6=49, 201/203=39, 1697/5.0=31, 6.8=14...(15) H LEU 93 - HA LEU 362 far 0 100 0 - 4.8-8.2 H LEU 93 - HA LEU 62 far 0 100 0 - 5.7-8.2 H LEU 62 - HA LEU 362 far 0 85 0 - 5.9-8.3 H GLN 64 - HA LEU 362 far 0 97 0 - 6.5-9.0 H LEU 93 - HA LEU 45 far 0 82 0 - 8.3-11.0 H GLN 64 - HA LEU 345 far 0 78 0 - 9.1-11.4 H GLN 64 - HA LEU 45 far 0 78 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 1 out of 11 assignments used, quality = 0.21: H ALA 116 + HB2 LEU 62 OK 21 97 23 97 4.2-7.9 978/3.1=77, ~1619=54, ~8301=53, ~3885=43...(6) H GLN 59 - HB2 LEU 62 poor 19 68 28 - 3.3-6.3 H LEU 89 - HB2 LEU 362 far 10 99 10 - 4.9-10.2 H LEU 89 - HB2 LEU 62 far 5 99 5 - 4.6-8.1 H GLN 59 - HB2 LEU 362 far 0 68 0 - 5.5-9.8 H LEU 68 - HB2 LEU 45 far 0 100 0 - 7.6-10.9 H ALA 116 - HB2 LEU 362 far 0 97 0 - 7.9-11.0 H LEU 68 - HB2 LEU 362 far 0 100 0 - 8.1-14.3 H LEU 68 - HB2 LEU 345 far 0 100 0 - 8.3-12.4 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.4-11.1 H LEU 89 - HB2 LEU 45 far 0 98 0 - 9.8-12.4 Violated in 18 structures by 2.50 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.54 A increased from 4.27 A): 1 out of 10 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 2.6-4.3 4.6=94, 1878/1.8=81, 176/4.0=61, 2299/3.0=45...(8) H GLU 90 - HB3 LEU 362 poor 16 100 30 53 2.4-7.7 406/1168=15, 2311/3.1=10, 2299/3.0=8, 2303/3.1=7...(12) H GLY 94 - HB3 LEU 362 far 10 68 15 - 3.0-7.6 H ALA 117 - HB3 LEU 62 far 0 97 0 - 5.1-7.9 H ALA 63 - HB3 LEU 362 far 0 81 0 - 5.9-9.7 H GLU 90 - HB3 LEU 62 far 0 100 0 - 6.0-8.5 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.0-10.7 H HIS 51 - HB3 LEU 362 far 0 73 0 - 7.4-13.5 H HIS 51 - HB3 LEU 62 far 0 73 0 - 8.6-11.7 H ALA 117 - HB3 LEU 362 far 0 97 0 - 9.8-13.0 Violated in 5 structures by 0.01 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 8 assignments used, quality = 0.00: H LEU 89 + HB3 LEU 62 far 7 99 8 - 4.2-6.7 H LEU 89 + HB3 LEU 362 far 2 99 3 - 4.4-8.7 H GLN 59 + HB3 LEU 62 far 2 68 3 - 4.6-8.0 H ALA 116 + HB3 LEU 62 far 0 97 0 - 5.0-8.0 H GLN 59 + HB3 LEU 362 far 0 68 0 - 6.9-10.6 H ALA 116 + HB3 LEU 362 far 0 97 0 - 7.9-11.4 H LEU 68 + HB3 LEU 362 far 0 100 0 - 8.6-14.3 H LEU 68 + HB3 LEU 62 far 0 100 0 - 8.7-10.8 Violated in 18 structures by 0.81 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.50 A increased from 5.24 A): 4 out of 6 assignments used, quality = 0.99: QD PHE 92 + HG LEU 62 OK 95 97 98 100 2.0-4.2 147/2.1=64, 1852/4.3=56, ~2309=52, ~166=49...(24) QD PHE 92 + HG LEU 362 OK 48 97 50 100 2.3-5.4 ~8216=78, 147/2.1=34, ~3238=28, ~2302=28...(22) HE22 GLN 59 + HG LEU 62 OK 39 93 48 88 4.1-8.6 857/2.1=42, 6.9/839=38, ~852=34, ~853=26...(7) HE22 GLN 59 + HG LEU 362 OK 28 93 35 85 2.5-8.8 ~853=41, ~852=35, 857/2.1=31, 164/839=19...(7) H LEU 96 - HG LEU 362 far 0 99 0 - 6.1-10.7 H LEU 96 - HG LEU 62 far 0 99 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.21 A increased from 4.90 A): 1 out of 10 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 1.9-5.2 1878/3.0=80, 901/3.0=75, 6.0=67, 176/884=59...(14) H GLY 94 - HG LEU 362 poor 15 68 23 - 2.8-7.5 H GLU 90 - HG LEU 362 poor 14 100 28 52 3.9-9.1 2311/2.1=15, 8205/2288=13, 2296/3.0=13, 2303/2.1=10...(8) H ALA 117 - HG LEU 62 far 12 97 13 - 4.4-7.3 H GLU 90 - HG LEU 62 far 2 100 3 - 5.1-9.2 H ALA 63 - HG LEU 362 far 2 81 3 - 5.3-8.7 H GLY 94 - HG LEU 62 far 2 68 3 - 5.4-9.3 H HIS 51 - HG LEU 362 far 0 73 0 - 7.5-11.7 H ALA 117 - HG LEU 362 far 0 97 0 - 8.2-11.0 H HIS 51 - HG LEU 62 far 0 73 0 - 8.3-11.7 Violated in 1 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.01 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 81 85 95 100 1.8-4.3 884=67, 883/3.0=63, 1877/3.0=60, 889/2.1=44...(19) H LEU 62 + HG LEU 362 OK 21 85 30 84 3.4-5.9 888/2.1=25, 889/2.1=19, 4.4/2278=19, 884=18...(17) H LEU 93 - HG LEU 362 far 10 100 10 - 1.5-6.9 H LEU 93 - HG LEU 62 far 7 100 8 - 4.0-7.0 H GLN 64 - HG LEU 62 far 2 97 3 - 4.1-7.0 H GLN 64 - HG LEU 362 far 0 97 0 - 6.1-9.8 Violated in 1 structures by 0.01 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 5 out of 11 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.2-3.1 2308/2.1=58, 1852/3.9=39, ~2309=37, 2.2/2302=34...(29) QD PHE 92 + QD1 LEU 362 OK 49 100 50 99 1.4-3.4 ~8216=56, 147/2.1=30, 2.2/2302=27, 152/8265=21...(31) HE22 GLN 59 + QD1 LEU 62 OK 48 100 50 95 2.2-7.2 856/8301=43, 857=30, 1.7/852=29, 6.9/8308=25...(19) HZ PHE 92 + QD1 LEU 62 OK 41 73 60 92 2.4-5.9 176/8301=40, ~2309=37, 117/3885=36, 2.2/2302=34...(9) HE22 GLN 59 + QD1 LEU 362 OK 33 100 38 89 1.9-5.9 1.7/852=30, ~853=27, 857=22, 856/1619=20...(16) HZ PHE 92 - QD1 LEU 362 far 11 73 15 - 3.6-6.4 H LEU 96 - QD1 LEU 362 far 4 85 5 - 4.2-8.5 H LEU 96 - QD1 LEU 62 far 0 85 0 - 6.0-8.9 H PHE 50 - QD1 LEU 362 far 0 81 0 - 7.8-12.3 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 8.8-14.1 H PHE 50 - QD1 LEU 62 far 0 81 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.94: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 2.2-4.3 2309/2.1=64, 1657/1619=56, ~2308=45, ~147=45...(29) QE PHE 92 + QD1 LEU 362 OK 65 83 80 99 2.5-5.1 ~8215=73, 158/8267=30, 2309/2.1=25, ~147=24...(25) QD PHE 50 - QD1 LEU 362 poor 20 100 20 - 4.2-8.7 QD PHE 50 - QD1 LEU 62 far 0 100 0 - 5.3-8.1 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 8.8-13.9 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.4-13.4 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 = 0.84: H ALA 63 + QD1 LEU 62 OK 65 65 100 100 2.4-5.1 5.1=100 H ALA 117 + QD1 LEU 62 OK 40 100 40 100 3.7-6.6 1299=99, 1294/8301=95, 533/978=74, 3.6/3885=64...(9) H GLU 90 + QD1 LEU 362 OK 21 99 35 61 2.3-7.0 8205/2270=16, 2311/2.1=15, 412/2305=13, 2296/3.1=12...(9) H GLY 94 - QD1 LEU 62 poor 19 83 23 - 4.1-6.8 H GLY 94 - QD1 LEU 362 poor 17 83 48 43 1.5-5.6 437/2277=12, 2311/2.1=10, 422/2304=10, 435/2290=8...(7) H ALA 63 - QD1 LEU 362 poor 15 65 23 - 4.3-7.7 H GLU 90 - QD1 LEU 62 poor 14 99 25 56 3.3-6.9 8205/2270=33, 2311/2.1=20, 8205/8300=10, 2311/2260=5 H ALA 117 - QD1 LEU 362 far 0 100 0 - 5.9-8.5 Violated in 1 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 4 out of 6 assignments used, quality = 0.99: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.3-3.9 4.4=90, 883/3.1=73, 1877/3.1=65, 2300/2.1=60...(24) H LEU 62 + QD1 LEU 362 OK 50 95 55 95 1.9-5.6 888/2.1=30, 889=28, 4.4/2269=25, 882/2274=18...(24) H LEU 93 + QD1 LEU 62 OK 33 100 50 66 2.6-4.4 1173/2.1=27, 4.6/2301=15, 444/2277=14, 6.4/2302=13...(10) H LEU 93 + QD1 LEU 362 OK 32 100 50 64 1.9-4.1 1173/2.1=27, 444/2277=13, 1661/1619=11, 6.4/2302=10...(10) H GLN 64 - QD1 LEU 62 far 0 100 0 - 4.5-7.0 H GLN 64 - QD1 LEU 362 far 0 100 0 - 5.7-9.4 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.57: H ALA 116 + QD1 LEU 62 OK 41 97 43 100 2.4-5.2 2.9/1619=81, 978=80, 3.0/3885=50, 565/1288=47...(13) H GLN 59 + QD1 LEU 62 OK 27 68 40 99 2.8-5.2 2.9/2196=42, 839/2.1=38, 838/3.1=33, ~2198=30...(24) H GLN 59 - QD1 LEU 362 poor 17 68 25 - 2.9-7.4 H LEU 89 - QD1 LEU 362 poor 15 99 23 66 2.7-7.8 2314/2269=25, 4.1/2270=17, 1133/2.1=16, 3811/3750=10...(9) H LEU 89 - QD1 LEU 62 far 12 99 13 - 3.0-6.7 H ALA 116 - QD1 LEU 362 far 0 97 0 - 4.6-7.1 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.2-12.0 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.2-10.8 H GLN 101 - QD1 LEU 362 far 0 85 0 - 8.5-13.0 H GLN 101 - QD1 LEU 62 far 0 85 0 - 9.2-12.9 Violated in 8 structures by 0.19 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.50 A increased from 5.40 A): 1 out of 6 assignments used, quality = 0.30: H LEU 65 + QD1 LEU 62 OK 30 85 35 99 5.0-6.6 203/3.9=69, 2315/2.1=55, 202/5.1=51, 1698/5.9=46...(11) H LEU 65 - QD1 LEU 362 poor 19 85 23 - 5.1-8.6 H ARG 66 - QD1 LEU 362 poor 14 63 23 - 4.6-8.2 H ARG 66 - QD1 LEU 62 far 11 63 18 - 4.2-6.6 HE ARG 44 - QD1 LEU 62 far 0 92 0 - 7.8-13.1 HE ARG 44 - QD1 LEU 362 far 0 92 0 - 9.6-12.2 Violated in 19 structures by 1.03 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.50 A increased from 4.85 A): 2 out of 6 assignments used, quality = 0.86: H GLU 113 + QD1 LEU 62 OK 76 87 88 100 2.6-5.6 1271/8301=59, 1274=57, 2.9/3837=53, 543/1288=50...(19) H GLU 113 + QD1 LEU 362 OK 41 87 48 100 3.9-6.9 3.7/8265=80, 3.7/8267=78, ~3836=64, 1274=30...(14) H VAL 88 - QD1 LEU 362 poor 19 95 23 89 4.1-8.1 ~3138=50, 1124/2.1=32, 4.0/2270=27, ~3141=27...(9) H VAL 88 - QD1 LEU 62 far 7 95 8 - 4.5-8.0 H GLY 110 - QD1 LEU 362 far 0 63 0 - 6.4-10.3 H GLY 110 - QD1 LEU 62 far 0 63 0 - 6.5-9.0 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 10 assignments used, quality = 0.99: QD PHE 92 + QD2 LEU 62 OK 97 100 98 100 1.1-3.6 147=65, 2.2/2309=41, 1852/779=30, 2.4/3237=26...(32) QD PHE 92 + QD2 LEU 362 OK 47 100 50 95 1.3-3.5 147=35, 2.4/3238=19, 2.2/166=17, 4.5/2317=16...(30) HE22 GLN 59 - QD2 LEU 362 far 15 100 15 - 3.5-7.2 HZ PHE 92 - QD2 LEU 62 far 4 73 5 - 3.6-6.2 HE22 GLN 59 - QD2 LEU 62 far 2 100 3 - 4.0-6.4 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 4.6-6.6 H LEU 96 - QD2 LEU 362 far 0 85 0 - 5.7-8.7 H LEU 96 - QD2 LEU 62 far 0 85 0 - 5.8-8.9 H PHE 50 - QD2 LEU 362 far 0 81 0 - 7.4-10.3 H PHE 50 - QD2 LEU 62 far 0 81 0 - 8.2-10.8 Violated in 3 structures by 0.02 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.92: QE PHE 92 + QD2 LEU 62 OK 88 93 95 99 2.7-4.5 166=59, 2.2/2308=55, 2302/2.1=31, 187/4.4=26...(22) QE PHE 92 + QD2 LEU 362 OK 34 93 38 97 3.4-5.2 ~8306=53, 2.2/147=28, 158/8266=28, 166=26...(22) QD PHE 50 - QD2 LEU 362 far 14 97 15 - 4.3-7.1 QD PHE 50 - QD2 LEU 62 far 0 97 0 - 5.1-7.7 HD2 HIS 51 - QD2 LEU 362 far 0 100 0 - 8.9-12.7 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 6 assignments used, quality = 0.59: QE PHE 47 + QD2 LEU 362 OK 42 100 45 93 4.0-5.8 3154/3141=29, 2405/2374=27, 425/2317=25, 98/2312=24...(17) QE PHE 47 + QD2 LEU 62 OK 29 100 30 98 4.6-6.1 316/3148=64, 2397/2361=37, 317/2375=30, 3154/3141=29...(15) H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.4-7.7 H GLU 67 - QD2 LEU 362 far 0 78 0 - 6.8-9.3 HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 9.0-12.0 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 9.3-12.0 Violated in 20 structures by 2.02 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.64 A increased from 4.37 A): 3 out of 10 assignments used, quality = 0.89: H ALA 63 + QD2 LEU 62 OK 77 81 95 100 2.3-4.8 3.6/779=80, 5.1=74, 899/3.1=67, 901/3.1=65...(20) H GLU 90 + QD2 LEU 62 OK 36 100 38 97 3.6-6.3 404/2314=61, 3.6/3177=41, 8205/2262=37, 6.9/3148=29...(13) H GLU 90 + QD2 LEU 362 OK 27 100 33 84 1.9-5.6 403/2312=26, 406/2317=22, 8205/2262=17, 3.6/3177=16...(14) H GLY 94 - QD2 LEU 362 poor 19 68 43 66 2.1-5.8 4.5/1173=22, 430/2317=16, 437/3238=13, 435/3228=13...(10) H ALA 63 - QD2 LEU 362 poor 18 81 23 - 3.7-6.6 H GLY 94 - QD2 LEU 62 poor 17 68 25 - 4.2-6.7 H ALA 117 - QD2 LEU 62 far 0 97 0 - 5.1-7.3 H HIS 51 - QD2 LEU 362 far 0 73 0 - 6.9-10.2 H HIS 51 - QD2 LEU 62 far 0 73 0 - 7.3-10.0 H ALA 117 - QD2 LEU 362 far 0 97 0 - 7.4-8.6 Violated in 2 structures by 0.03 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 6 assignments used, quality = 0.71: H GLN 91 + QD2 LEU 362 OK 49 99 50 99 1.7-4.4 1160/3148=73, 1149/147=42, 413/2317=35, 1153/2374=27...(21) H GLN 91 + QD2 LEU 62 OK 44 99 45 99 3.8-5.9 1149/8215=66, 413/2317=35, 1159/2262=32, 7.6/2314=29...(19) H ALA 115 - QD2 LEU 62 far 0 81 0 - 5.5-7.2 H ALA 115 - QD2 LEU 362 far 0 81 0 - 7.0-8.9 H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.3-9.9 H VAL 119 - QD2 LEU 362 far 0 76 0 - 8.8-10.4 Violated in 20 structures by 2.38 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 4 out of 6 assignments used, quality = 0.93: H LEU 62 + QD2 LEU 62 OK 76 85 90 100 1.1-3.6 3.0/779=68, 4.4=64, 883/3.1=55, 1877/3.1=52...(32) H LEU 62 + QD2 LEU 362 OK 46 85 58 94 2.9-4.3 888=29, 3.6/8209=20, 4.4/2269=20, 889/2.1=18...(31) H LEU 93 + QD2 LEU 362 OK 31 100 43 74 3.0-5.1 1173=21, 419/2317=17, 444/3238=15, 3.6/3228=13...(13) H LEU 93 + QD2 LEU 62 OK 25 100 30 83 2.6-5.2 4.6/2308=25, 1173=21, 3.6/3228=19, 444/3238=18...(13) H GLN 64 - QD2 LEU 62 far 2 97 3 - 4.0-6.2 H GLN 64 - QD2 LEU 362 far 0 97 0 - 4.9-7.6 Violated in 6 structures by 0.08 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.36: H LEU 89 + QD2 LEU 62 OK 36 99 38 98 2.4-5.7 4.1/3148=56, 4.1/8207=46, 1133=42, 3.0/3177=41...(11) H LEU 89 - QD2 LEU 362 poor 20 99 20 - 2.8-6.3 H GLN 59 - QD2 LEU 62 poor 17 68 25 - 2.6-5.9 H GLN 59 - QD2 LEU 362 poor 14 68 20 - 3.3-6.4 H ALA 116 - QD2 LEU 62 far 5 97 5 - 4.2-6.4 H ALA 116 - QD2 LEU 362 far 0 97 0 - 6.2-7.5 H LEU 68 - QD2 LEU 362 far 0 100 0 - 7.9-10.3 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.9-9.6 Violated in 20 structures by 2.38 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 2 out of 4 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 62 OK 83 95 88 100 4.0-5.3 203/779=79, 2306/2.1=78, 938=67, 202/5.1=57...(16) H LEU 65 + QD2 LEU 362 OK 34 95 38 95 4.8-7.2 2408/2374=40, 930/2366=32, 2382/2367=30, 2306/2269=29...(11) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 7.0-10.5 HE ARG 44 - QD2 LEU 362 far 0 98 0 - 8.7-11.2 Violated in 6 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): 4 out of 6 assignments used, quality = 0.91: H GLU 113 + QD2 LEU 62 OK 72 96 75 100 4.0-6.2 3.5/3746=81, 3814/3747=69, 1275=64, 3.7/3751=61...(17) H VAL 88 + QD2 LEU 62 OK 38 85 45 100 4.4-6.2 4.0/3148=83, 365/2314=68, 4.0/8207=66, 1124=51...(11) H GLU 113 + QD2 LEU 362 OK 33 96 35 100 4.2-6.7 2.9/3836=89, 3.7/8266=82, 3.7/8264=75, 3814/8268=71...(15) H VAL 88 + QD2 LEU 362 OK 22 85 28 93 3.9-6.7 ~3138=50, 3.0/3141=36, 1124=33, 4.0/2262=28...(13) H GLY 110 - QD2 LEU 62 far 0 78 0 - 6.8-10.6 H GLY 110 - QD2 LEU 362 far 0 78 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.74: H PHE 92 + QD2 LEU 62 OK 49 98 50 100 1.9-4.3 1166/8266=48, 1172=41, 4.5/2308=38, 3.0/3228=33...(23) H PHE 92 + QD2 LEU 362 OK 49 98 50 99 1.0-3.4 1172=41, 1166/3751=39, 1168/3.1=27, 413/2312=26...(26) Violated in 20 structures by 1.46 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 7 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 90 - HA ALA 363 far 2 93 3 - 3.6-8.7 H ALA 63 - HA ALA 363 far 0 100 0 - 6.6-8.2 H HIS 51 - HA ALA 363 far 0 99 0 - 6.8-10.7 H HIS 51 - HA ALA 63 far 0 99 0 - 7.9-10.7 H ALA 117 - HA ALA 63 far 0 65 0 - 8.0-10.7 H GLU 90 - HA ALA 63 far 0 93 0 - 9.7-12.1 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 = 0.21: H ARG 66 + HA ALA 63 OK 21 98 25 87 4.0-5.6 208/3.6=38, 942/2418=27, 940/2422=23, 6.3/2421=22...(9) H ARG 66 - HA ALA 363 far 0 98 0 - 5.1-7.0 Violated in 18 structures by 0.48 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 2.7-3.5 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 4.7-5.6 H LEU 62 - HA ALA 363 far 0 95 0 - 5.3-7.2 H GLN 64 - HA ALA 363 far 0 78 0 - 5.4-7.8 H LEU 93 - HA ALA 363 far 0 65 0 - 6.1-10.7 H LEU 45 - HA ALA 363 far 0 100 0 - 9.7-13.6 H LEU 93 - HA ALA 63 far 0 65 0 - 10.0-12.2 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 9 assignments used, quality = 0.77: HG2 GLN 64 + QB ALA 63 OK 77 85 93 98 2.2-4.2 2326=66, 2339/1697=56, 3.5/917=40, 895/2.9=33...(8) HG2 GLN 64 - QB ALA 363 poor 17 85 20 - 2.3-5.8 HB3 ASP 120 - QB ALA 117 far 3 36 8 - 4.1-5.6 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 6.7-8.1 HA ARG 44 - QB ALA 363 far 0 96 0 - 6.8-9.5 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 7.5-11.3 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 9.1-11.4 HA ARG 44 - QB ALA 63 far 0 96 0 - 9.5-12.0 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 9.5-12.2 Violated in 2 structures by 0.12 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 24 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 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 poor 14 53 28 - 2.5-5.1 HA ARG 44 - QB GLN 71 far 2 87 3 - 2.5-7.4 HA ARG 44 - QB GLU 367 lone 2 64 48 5 1.6-3.9 2452/2.5=4 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 3.9-6.2 QB PRO 40 - QB GLN 371 far 0 83 0 - 4.2-7.6 QB PRO 40 - QB GLU 367 far 0 61 0 - 5.0-8.9 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.2-7.4 HA ARG 44 - QB GLU 67 far 0 64 0 - 5.3-8.1 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.4-6.9 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 5.9-9.1 HA ARG 44 - QB GLN 371 far 0 87 0 - 6.5-9.8 HA ARG 44 - HB3 GLN 364 far 0 98 0 - 7.2-10.2 HG2 GLN 64 - HB3 GLN 364 far 0 100 0 - 7.4-12.7 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 7.6-11.1 HG2 GLN 71 - QB GLU 367 far 0 53 0 - 7.7-10.9 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 7.8-11.1 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.0-10.3 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 8.2-12.0 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 8.5-12.7 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.2-11.3 HG2 GLN 71 - QB GLN 371 far 0 74 0 - 9.5-12.2 HG2 GLN 64 - QB GLN 71 far 0 90 0 - 9.9-11.8 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 11 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 - 3.4-8.3 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.3-6.1 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 4.4-8.5 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 7.0-14.5 QB GLU 67 - HB2 GLN 364 far 0 76 0 - 7.3-10.4 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 7.6-10.3 HB2 LEU 68 - HB2 GLN 364 far 0 87 0 - 8.3-11.4 HB3 GLN 64 - HB2 GLN 364 far 0 100 0 - 8.4-11.6 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 8.4-11.0 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 8.6-12.2 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 10 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 6.0-11.4 HG3 GLN 64 - HB2 GLN 364 far 0 100 0 - 6.9-12.5 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 7.2-10.5 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 7.5-12.6 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 7.6-12.6 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 8.4-12.5 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.1-13.5 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.2-11.8 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 9.6-11.6 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 5 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 64 - HG3 GLN 364 far 0 100 0 - 6.4-12.3 HA ARG 44 - HG3 GLN 364 far 0 100 0 - 7.6-11.6 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 8.6-12.8 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.5-12.1 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 5 assignments used, quality = 0.87: QB ALA 63 + HG2 GLN 64 OK 87 92 95 99 2.2-4.2 2321=78, 911/907=69, 900/895=49, 917/912=42...(8) QB ALA 63 - HG2 GLN 364 poor 18 92 20 - 2.3-5.8 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.1-8.5 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 7.4-10.9 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 9.5-13.6 Violated in 2 structures by 0.09 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HG2 GLN 364 far 0 89 0 - 8.5-12.5 QD2 LEU 87 + HG2 GLN 64 far 0 89 0 - 8.6-12.6 Violated in 20 structures by 5.72 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 - 8.1-12.2 QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 8.3-11.6 Violated in 20 structures by 5.01 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.80: HA ALA 61 + HG2 GLN 64 OK 80 87 93 100 2.1-4.9 2349/1.8=92, 2332/3.0=76, 2330/3.0=57, 185/912=48...(9) HA ALA 61 - HG2 GLN 364 far 2 87 3 - 4.3-9.1 HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.3-9.7 HB THR 56 - HG2 GLN 364 far 0 99 0 - 8.7-14.7 Violated in 4 structures by 0.13 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.97 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.92: HA ALA 61 + HB2 GLN 64 OK 92 95 98 100 2.8-5.0 2332/1.8=98, 2349/3.0=86, 2329/3.0=74, 71/264=71...(7) HA ALA 61 - HB2 GLN 364 far 0 95 0 - 6.2-9.6 HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.6-11.6 Violated in 3 structures by 0.05 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 1 out of 27 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA TYR 52 - HB2 GLU 60 poor 14 40 35 - 1.8-5.4 HA GLN 64 - QB GLU 67 poor 14 68 20 - 2.3-4.3 HA PHE 50 - HB3 GLN 64 far 8 83 10 - 2.6-7.5 HA TYR 52 - HB2 GLU 360 far 3 40 8 - 2.3-6.1 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 4.1-8.0 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 4.5-10.4 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.9-6.8 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.6-6.5 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 6.0-8.3 HA PHE 50 - QB GLU 67 far 0 49 0 - 6.2-10.6 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.3-8.2 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 6.6-8.2 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.9-9.5 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.1-9.2 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 7.1-10.4 HA GLN 64 - HB3 GLN 364 far 0 100 0 - 7.3-11.5 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.4-8.8 HA PHE 50 - QB GLU 367 far 0 49 0 - 7.5-9.3 HA ALA 63 - QB GLU 367 far 0 49 0 - 7.5-10.0 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 8.3-11.1 HA GLN 64 - QB GLU 367 far 0 68 0 - 8.3-11.4 HA TYR 52 - HB3 GLN 364 far 0 83 0 - 8.4-11.8 HA ARG 74 - QB GLN 371 far 0 84 0 - 8.5-11.6 HA ALA 63 - QB GLN 371 far 0 70 0 - 8.7-12.0 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.8-11.6 HA GLN 64 - QB GLN 371 far 0 91 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 1 out of 11 assignments used, quality = 0.23: HA ALA 61 + HB3 GLN 64 OK 23 95 25 96 2.0-6.1 2349/3.0=58, 2329/3.0=45, 2330/1.8=45, 207/4.3=34...(7) HB THR 56 - HB2 GLU 60 far 1 49 3 - 3.6-5.5 HA ALA 61 - HB2 GLU 60 far 1 49 3 - 4.0-5.7 HA ALA 61 - HB2 GLU 360 far 0 49 0 - 5.4-8.0 HB THR 56 - HB2 GLU 360 far 0 49 0 - 5.5-10.7 HA ALA 61 - HB3 GLN 364 far 0 95 0 - 7.1-9.8 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 7.3-9.4 HA ALA 61 - QB GLU 67 far 0 60 0 - 7.4-9.2 HA ALA 61 - QB GLU 367 far 0 60 0 - 8.4-10.4 HB THR 56 - HB3 GLN 64 far 0 95 0 - 9.3-11.5 HA ALA 55 - HB2 GLU 360 far 0 34 0 - 9.5-13.0 Violated in 16 structures by 1.48 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 5.7-9.5 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 6.4-12.3 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.0-10.2 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 7.5-10.3 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 8.0-12.5 HB3 CYS 69 - HG2 GLN 364 far 0 68 0 - 8.3-11.7 QB GLU 90 - HG2 GLN 64 far 0 97 0 - 8.5-13.7 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.8-12.5 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 4 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 4.9-7.3 HB2 GLN 64 - HG3 GLN 364 far 0 100 0 - 6.9-12.5 HG3 GLU 67 - HG3 GLN 364 far 0 60 0 - 8.2-14.7 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 3.07 A increased from 2.73 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 3.5-7.1 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 4.6-7.7 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 5.6-9.7 HB2 LEU 68 - HG3 GLN 364 far 0 87 0 - 6.5-12.3 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 6.9-10.8 HB3 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.2-13.2 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 7.6-12.1 QG GLU 90 - HG3 GLN 64 far 0 100 0 - 8.4-16.1 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 8.4-13.8 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 8.9-14.9 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 9.2-12.5 QB GLN 71 - HG3 GLN 64 far 0 100 0 - 9.6-12.0 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 5 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 3.4-3.8 3.5=100 H PHE 50 - HG2 GLN 364 lone 0 85 35 1 1.7-7.6 H PHE 50 - HG2 GLN 64 far 0 85 0 - 4.6-9.4 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.5-13.9 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.0 3.5=100 H PHE 47 - HG2 GLN 364 far 0 99 0 - 6.6-10.7 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.0-12.8 H PHE 47 - HG2 GLN 64 far 0 99 0 - 7.2-11.1 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 2 assignments used, quality = 0.00: QE PHE 47 + HG2 GLN 364 poor 18 89 20 - 4.3-6.0 QE PHE 47 + HG2 GLN 64 far 2 89 3 - 4.3-8.6 Violated in 19 structures by 3.99 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 9 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.6-2.6 907=100, 908/1.8=70, 2343/3.0=51, 2347/3.0=48...(17) H LEU 62 - HG2 GLN 64 far 0 95 0 - 3.9-6.2 H LEU 62 - HG2 GLN 364 far 0 95 0 - 6.6-10.6 H LEU 93 - HG2 GLN 64 far 0 100 0 - 6.7-13.2 H GLN 64 - HG2 GLN 364 far 0 100 0 - 6.7-10.7 H LEU 93 - HG2 GLN 364 far 0 100 0 - 8.7-12.7 HE1 HIS 51 - HG2 GLN 364 far 0 71 0 - 9.1-13.9 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.3-12.2 H LEU 45 - HG2 GLN 364 far 0 78 0 - 9.9-13.3 Violated in 2 structures by 0.02 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 3 assignments used, quality = 0.92: H LEU 65 + HG2 GLN 64 OK 92 100 93 100 3.2-4.6 939=83, 201/2339=77, 931/3.0=68, 207/2329=47...(13) H LEU 65 - HG2 GLN 364 far 0 100 0 - 6.2-11.5 HE ARG 44 - HG2 GLN 64 far 0 99 0 - 8.0-11.8 Violated in 4 structures by 0.07 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 4.02 A increased from 3.57 A): 1 out of 17 assignments used, quality = 0.91: H TRP 72 + QB GLN 71 OK 91 91 100 100 3.0-3.8 3.9=100 QE PHE 47 - QB GLU 367 poor 17 46 38 - 2.4-4.8 QE PHE 47 - HB3 GLN 364 far 8 78 10 - 3.2-5.4 QE PHE 47 - HB3 GLN 64 far 2 78 3 - 4.2-8.2 QE PHE 47 - QB GLU 67 far 1 46 3 - 4.0-7.5 HZ2 TRP 72 - QB GLU 367 far 0 53 0 - 4.3-8.2 HZ2 TRP 72 - QB GLN 371 far 0 74 0 - 5.7-8.3 H TRP 72 - QB GLU 367 far 0 68 0 - 5.8-9.7 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 6.0-8.7 QE PHE 47 - QB GLN 71 far 0 65 0 - 6.7-8.9 H TRP 72 - QB GLU 67 far 0 68 0 - 6.9-8.8 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 7.6-10.6 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 7.9-10.5 H TRP 72 - QB GLN 371 far 0 91 0 - 8.3-11.2 QE PHE 47 - QB GLN 371 far 0 65 0 - 8.5-10.9 QE PHE 47 - HB2 GLU 60 far 0 37 0 - 9.1-11.0 HZ2 TRP 72 - HB3 GLN 364 far 0 87 0 - 9.2-13.9 Violated in 5 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 - HB2 GLN 364 lone 4 78 38 12 4.1-5.6 93/6.1=5, 318/7.2=4, 2405/7.2=3 QE PHE 47 - HB2 GLN 64 far 0 78 0 - 5.3-7.1 HZ2 TRP 72 - HB2 GLN 364 far 0 87 0 - 10.0-13.7 Violated in 20 structures by 2.94 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 9 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.8 909=87, 2347/1.8=68, 2339/3.0=59, 908/3.0=58...(17) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.2-7.8 H GLN 64 - HB2 GLN 364 far 0 100 0 - 7.5-10.0 H LEU 62 - HB2 GLN 364 far 0 95 0 - 7.6-11.3 H LEU 93 - HB2 GLN 364 far 0 100 0 - 8.2-14.3 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.2-13.3 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 9.5-11.6 H LEU 45 - HB2 GLN 364 far 0 78 0 - 9.5-11.6 H LEU 45 - HB2 GLN 64 far 0 78 0 - 9.7-11.9 Violated in 5 structures by 0.02 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.37 A increased from 4.11 A): 1 out of 4 assignments used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.4-4.4 4.3=100 HE ARG 44 - HB2 GLN 64 far 0 100 0 - 6.9-11.3 H LEU 65 - HB2 GLN 364 far 0 100 0 - 8.0-11.1 HE ARG 44 - HB2 GLN 364 far 0 100 0 - 9.1-13.5 Violated in 2 structures by 0.00 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 15 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-2.9 3.0=100 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.4-7.1 H LEU 62 - HA TYR 52 far 0 62 0 - 5.5-8.8 H LEU 62 - HA GLN 64 far 0 95 0 - 6.4-7.4 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 6.5-10.8 H LEU 62 - HA TYR 352 far 0 62 0 - 6.8-10.1 H LEU 45 - HA GLN 364 far 0 78 0 - 7.6-9.7 H LEU 62 - HA GLN 364 far 0 95 0 - 7.6-11.0 H GLN 64 - HA TYR 52 far 0 70 0 - 8.0-9.9 H GLN 64 - HA TYR 352 far 0 70 0 - 8.1-10.6 H GLN 64 - HA GLN 364 far 0 100 0 - 8.2-11.2 H LEU 93 - HA GLN 364 far 0 100 0 - 9.4-13.5 H LEU 45 - HA GLN 64 far 0 78 0 - 9.6-13.3 H LEU 93 - HA GLN 64 far 0 100 0 - 9.7-13.7 H LEU 93 - HA TYR 352 far 0 71 0 - 9.9-14.9 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 6 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 2.9-3.4 3.6=100 HE ARG 44 - HA GLN 64 far 0 99 0 - 5.1-9.3 H LEU 65 - HA GLN 364 far 0 100 0 - 6.5-10.2 HE ARG 44 - HA GLN 364 far 0 99 0 - 7.0-11.3 H LEU 65 - HA TYR 52 far 0 70 0 - 8.2-11.5 H LEU 65 - HA TYR 352 far 0 70 0 - 9.8-12.4 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 25 assignments used, quality = 0.99: H GLN 64 + HB3 GLN 64 OK 99 100 100 99 2.4-3.7 3.8=99 H LEU 45 - QB GLU 367 far 6 46 13 - 3.9-5.4 H LEU 45 - QB GLN 71 far 2 65 3 - 4.0-9.1 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.6-6.7 H GLN 64 - QB GLU 67 far 0 67 0 - 4.6-6.6 H LEU 62 - HB3 GLN 64 far 0 95 0 - 4.8-8.2 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.0-7.1 H LEU 62 - HB2 GLU 360 far 0 49 0 - 6.1-9.5 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 6.4-9.4 H LEU 45 - QB GLU 67 far 0 46 0 - 6.7-11.0 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 6.9-10.8 H GLN 64 - HB3 GLN 364 far 0 100 0 - 7.0-11.3 H LEU 45 - QB GLN 371 far 0 65 0 - 7.1-10.9 H LEU 62 - HB3 GLN 364 far 0 95 0 - 7.7-11.8 H LEU 62 - QB GLU 67 far 0 60 0 - 7.9-9.8 H LEU 45 - HB3 GLN 364 far 0 78 0 - 8.3-12.0 H LEU 93 - HB2 GLU 360 far 0 56 0 - 8.3-12.4 H GLN 64 - HB2 GLU 360 far 0 56 0 - 8.5-11.5 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 8.9-12.4 H GLN 64 - QB GLU 367 far 0 67 0 - 9.4-11.9 H LEU 93 - HB3 GLN 64 far 0 100 0 - 9.4-14.1 H GLN 64 - QB GLN 71 far 0 90 0 - 9.5-11.4 H LEU 45 - HB3 GLN 64 far 0 78 0 - 9.5-12.9 H LEU 93 - HB3 GLN 364 far 0 100 0 - 9.9-14.6 H LEU 93 - HB2 GLU 60 far 0 56 0 - 10.0-12.3 Violated in 5 structures by 0.02 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 0 out of 13 assignments used, quality = 0.00: H LEU 65 + HB3 GLN 64 poor 20 100 20 - 2.5-4.6 HE ARG 44 + QB GLN 371 far 11 91 13 - 2.8-8.1 HE ARG 44 + QB GLU 367 far 3 68 5 - 2.8-5.9 HE ARG 44 + QB GLU 67 far 2 68 3 - 3.4-7.1 H LEU 65 + QB GLU 67 far 0 67 0 - 4.0-5.9 HE ARG 44 + QB GLN 71 far 0 91 0 - 4.8-8.7 H LEU 65 + HB2 GLU 60 far 0 56 0 - 6.4-9.0 HE ARG 44 + HB3 GLN 64 far 0 100 0 - 6.8-10.4 H LEU 65 + QB GLU 367 far 0 67 0 - 8.0-10.8 H LEU 65 + QB GLN 71 far 0 90 0 - 8.0-10.1 HE ARG 44 + HB3 GLN 364 far 0 100 0 - 8.2-13.7 H LEU 65 + HB3 GLN 364 far 0 100 0 - 8.6-11.8 H LEU 65 + HB2 GLU 360 far 0 56 0 - 9.3-12.2 Violated in 13 structures by 0.15 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.43: HA ALA 61 + HG3 GLN 64 OK 43 95 48 96 1.5-5.4 2332/3.0=59, 2329/1.8=55, 2330/3.0=40, 185/3.5=31...(6) HA ALA 61 - HG3 GLN 364 far 0 95 0 - 5.4-10.3 HB THR 56 - HG3 GLN 64 far 0 95 0 - 7.6-10.4 HB THR 56 - HG3 GLN 364 far 0 95 0 - 9.2-15.9 Violated in 16 structures by 0.95 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.92: H GLN 64 + HG3 GLN 64 OK 92 100 93 100 1.7-3.4 908=100, 907/1.8=77, 2343/3.0=54, 2347/3.0=51...(17) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.1-7.4 H LEU 93 - HG3 GLN 64 far 0 99 0 - 7.2-14.7 H GLN 64 - HG3 GLN 364 far 0 100 0 - 7.2-11.2 H LEU 62 - HG3 GLN 364 far 0 99 0 - 7.8-11.9 H LEU 45 - HG3 GLN 364 far 0 90 0 - 8.4-12.9 H LEU 45 - HG3 GLN 64 far 0 90 0 - 9.2-14.0 Violated in 11 structures by 0.15 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 5.33 A increased from 4.27 A): 1 out of 4 assignments used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 3.8-5.1 5.3=100 H LEU 65 - HG3 GLN 364 far 0 100 0 - 6.4-12.2 HE ARG 44 - HG3 GLN 64 far 0 100 0 - 8.1-11.7 HE ARG 44 - HG3 GLN 364 far 0 100 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 5 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.4-4.1 3.5=100 H PHE 50 - HG3 GLN 64 far 2 85 3 - 3.7-9.4 H PHE 50 - HG3 GLN 364 lone 0 85 35 1 1.7-7.9 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 8.0-13.2 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 9.1-13.6 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 3 assignments used, quality = 0.00: QE PHE 47 + HG3 GLN 364 far 3 63 5 - 3.4-6.7 QE PHE 47 + HG3 GLN 64 far 2 63 3 - 2.9-8.6 HZ2 TRP 72 + HG3 GLN 364 far 0 73 0 - 9.7-14.9 Violated in 19 structures by 4.28 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.61 A increased from 4.34 A): 2 out of 13 assignments used, quality = 0.98: HA ARG 66 + HB3 LEU 65 OK 88 99 90 100 3.6-4.4 3.0/943=77, 3.6/954=45, 6.1=44, ~946=35...(16) HA LEU 62 + HB3 LEU 65 OK 82 97 85 100 2.5-3.9 203/933=66, 8202/2364=64, 2380/3.0=53, 2356/1.8=53...(17) HA LEU 62 - HB3 LEU 365 far 5 97 5 - 4.3-7.7 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 5.4-10.4 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 5.5-8.4 HA ARG 66 - HB3 LEU 365 far 0 99 0 - 5.7-8.3 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 6.1-10.8 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 7.9-11.2 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 8.2-11.3 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 8.3-10.8 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 8.9-11.7 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 9.6-11.8 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.54 A increased from 4.27 A): 2 out of 14 assignments used, quality = 0.92: HA LEU 62 + HB2 LEU 65 OK 87 100 88 100 1.7-2.6 203/930=64, 8202/2365=49, 2368/3.1=48, 2380/3.0=48...(17) HA ARG 66 + HB2 LEU 65 OK 39 89 45 99 3.6-5.4 ~943=51, 6.1=42, 2355/1.8=38, ~946=34...(15) HA LEU 45 - HB2 LEU 65 far 0 83 0 - 5.1-8.0 HA LEU 62 - HB2 LEU 365 far 0 100 0 - 5.8-8.3 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 6.2-10.2 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 6.3-9.7 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 6.4-9.8 HA ARG 66 - HB2 LEU 365 far 0 89 0 - 7.3-9.7 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 7.3-9.8 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 7.4-12.0 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 7.9-11.4 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 7.9-11.6 HA GLU 113 - HB2 LEU 365 far 0 92 0 - 9.1-11.3 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 9.3-13.7 Violated in 5 structures by 0.10 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 1.9-2.7 3.1=100 HB3 LEU 65 - QD1 LEU 365 far 0 100 0 - 4.1-7.7 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 4.9-7.9 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 5.6-9.2 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 5.7-9.3 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 6.4-9.7 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 6.4-10.4 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 6.5-10.1 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 13 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 4.1-7.8 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.0-9.1 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 6.1-9.0 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 6.8-10.7 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 7.2-14.4 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 7.5-11.8 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.0-9.2 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 8.0-11.0 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 8.4-12.2 HB2 ARG 74 - QD1 LEU 65 far 0 73 0 - 9.1-13.8 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.1-12.5 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 4.87 A increased from 3.90 A): 2 out of 8 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.6-5.0 2014=96, 1.8/2011=90, 2.5/2403=90, 772/779=72...(12) HB2 PHE 47 + QD2 LEU 65 OK 58 89 65 100 1.6-5.5 2.4/2404=82, ~305=62, ~304=61, 3.0/2379=55...(10) HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 5.4-8.9 HB2 PHE 50 - QD2 LEU 365 far 0 100 0 - 5.8-8.9 HB2 PHE 47 - QD2 LEU 365 far 0 89 0 - 6.1-8.8 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 7.8-10.3 HD2 ARG 70 - QD2 LEU 365 far 0 63 0 - 7.9-11.9 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 1 out of 8 assignments used, quality = 0.30: HB3 PHE 92 + QD2 LEU 65 OK 30 76 40 100 2.1-6.0 2.4/2402=70, 3.0/3229=58, ~2395=50, ~3230=39...(17) HD2 ARG 66 - QD2 LEU 365 poor 17 92 30 63 1.7-7.1 2.5/8295=17, ~8283=16, ~8285=12, 8286/2.1=9...(12) HB2 PHE 92 - QD2 LEU 65 far 9 63 15 - 3.3-6.5 HD2 ARG 66 - QD2 LEU 65 far 2 92 3 - 4.3-8.4 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 5.2-8.4 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.2-8.2 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 6.3-9.6 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 8.5-12.2 Violated in 10 structures by 0.52 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 2 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + QD1 LEU 65 OK 93 99 95 99 1.5-3.3 2261=59, 8215/8289=35, 2374/2.1=34, 779/2368=34...(25) QD2 LEU 62 + QD1 LEU 365 OK 45 99 50 91 1.4-3.6 2374/2.1=34, 2261=30, 8209/1598=16, 2366/3.1=16...(20) HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 5.5-8.9 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 7.0-10.9 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.3-10.1 HB3 ARG 44 - QD1 LEU 365 far 0 100 0 - 8.6-12.0 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 HG LEU 65 - QD1 LEU 365 far 2 99 3 - 3.0-6.7 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 4.0-7.1 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.4-6.6 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.0-7.9 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 7.5-10.7 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 7.5-9.8 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 8.7-10.0 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 9 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 7 100 8 - 3.0-6.7 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 5.2-8.9 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.4-9.3 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 6.4-10.0 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 7.6-10.8 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 8.4-12.1 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 8.5-11.2 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 1 out of 8 assignments used, quality = 0.72: QG1 VAL 88 + HB3 LEU 65 OK 72 96 78 97 1.9-3.8 2365/1.8=74, 945/943=40, 8199/6.2=23, 8202/2355=20...(13) QG1 VAL 88 - HB3 LEU 365 far 0 96 0 - 4.7-7.1 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 5.7-9.3 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 6.4-11.4 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 6.7-12.5 QD2 LEU 118 - HB3 LEU 65 far 0 100 0 - 9.9-14.1 Violated in 15 structures by 0.37 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 6 assignments used, quality = 0.61: QG1 VAL 88 + HB2 LEU 65 OK 61 87 73 97 1.7-3.7 2364/1.8=75, 945/4.2=37, 3146=33, 8202/2356=23...(12) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 5.6-10.8 QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 5.9-7.8 QD2 LEU 118 - HB2 LEU 65 far 0 97 0 - 9.9-13.0 Violated in 14 structures by 0.67 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 2 out of 8 assignments used, quality = 0.72: QD2 LEU 62 + HB2 LEU 65 OK 50 100 50 100 2.7-3.9 8207/2365=60, 2261/3.1=59, 779/2356=50, 2367/1.8=43...(16) QD2 LEU 62 + HB2 LEU 365 OK 43 100 48 91 3.0-5.5 2374/3.1=42, 2367/1.8=36, 2261/3.1=29, 1595/8142=23...(11) HB3 ARG 44 - HB2 LEU 65 far 10 96 10 - 4.8-9.1 QD1 LEU 73 - HB2 LEU 365 far 0 100 0 - 7.1-12.8 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 7.6-12.2 HB3 ARG 44 - HB2 LEU 365 far 0 96 0 - 8.9-12.3 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 2 out of 8 assignments used, quality = 0.72: QD2 LEU 62 + HB3 LEU 65 OK 51 98 53 100 3.0-4.9 8207/2364=59, 2261/3.1=58, 2366/1.8=43, 948/943=40...(17) QD2 LEU 62 + HB3 LEU 365 OK 43 98 48 92 2.9-5.8 2374/3.1=39, 2366/1.8=37, 2261/3.1=29, 2310/315=26...(12) HB3 ARG 44 - HB3 LEU 65 far 11 87 13 - 4.3-8.8 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 7.2-11.1 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 7.7-11.7 HB3 ARG 44 - HB3 LEU 365 far 0 87 0 - 9.3-12.2 Violated in 2 structures by 0.02 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 3 out of 18 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 98 99 100 99 1.2-2.8 203/936=47, 2369/2.1=45, 2380/2.1=39, 779/2361=37...(21) HA LEU 62 + QD1 LEU 365 OK 25 99 40 62 2.5-5.1 779/2261=18, 2369/2.1=14, 3.0/887=11, 4.3/2280=9...(13) HA ARG 66 + QD1 LEU 65 OK 23 97 25 96 2.6-5.4 3.0/946=54, 2431=28, ~947=26, ~943=24...(14) HA ARG 66 - QD1 LEU 365 far 7 97 8 - 3.7-7.5 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 4.4-8.2 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 4.9-8.3 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.7-9.0 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 6.2-8.5 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 6.2-9.1 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.2-9.3 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 6.4-10.8 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.8-9.6 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.4-10.9 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 8.3-11.6 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.5-11.0 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 8.5-11.9 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 9.1-11.9 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.37 A increased from 4.11 A): 2 out of 14 assignments used, quality = 0.93: HA LEU 62 + QD2 LEU 65 OK 90 95 95 100 1.3-4.9 203/937=57, 2368/2.1=56, 2380/2.1=53, 2356/3.1=37...(21) HA LEU 62 + QD2 LEU 365 OK 28 95 43 70 3.2-6.8 779/2374=31, 3.0/2371=14, 2368/2.1=14, ~887=10...(13) HA ARG 66 - QD2 LEU 365 far 7 99 8 - 3.9-7.6 HA ARG 66 - QD2 LEU 65 far 2 99 3 - 4.3-6.3 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 5.0-9.7 HA3 GLY 94 - QD2 LEU 65 far 0 99 0 - 5.3-7.9 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 5.6-9.7 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 7.1-10.5 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 7.2-11.5 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 7.5-11.5 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 7.8-11.3 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.4-11.5 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.4-11.2 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.5-12.3 Violated in 1 structures by 0.01 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 4.57 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.92: HB3 PHE 50 + QD2 LEU 65 OK 92 100 93 100 2.0-4.1 2011=100, 2.5/2403=84, 1.8/2014=70, 775/779=64...(11) HB2 CYS 69 - QD2 LEU 65 poor 13 96 23 59 3.6-8.3 2547/2404=33, 2546/6.3=24, 312/2405=18, 2550/7.6=3 HD3 ARG 44 - QD2 LEU 65 far 5 100 5 - 3.6-8.0 HB3 PHE 50 - QD2 LEU 365 far 2 100 3 - 4.6-8.8 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 6.1-9.7 HD3 ARG 44 - QD2 LEU 365 far 0 100 0 - 6.9-10.8 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 10 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-3.1 3.1=100 HB3 LEU 62 - QD2 LEU 365 poor 18 95 28 68 1.4-8.1 3.1/2374=24, 3.0/2369=10, 1168/1171=9, ~2261=9...(15) HB3 LEU 62 - QD2 LEU 65 far 7 95 8 - 3.3-6.5 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 4.6-7.7 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 5.3-9.3 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 6.8-10.9 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 7.9-11.6 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 8.4-11.8 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 HG LEU 65 - QD2 LEU 365 far 0 96 0 - 3.9-7.2 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.5-7.2 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.7-7.7 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.0-8.5 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.3-9.8 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 7.4-10.3 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 8.8-11.4 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 12 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 65 - QD2 LEU 365 far 7 100 8 - 2.5-5.9 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.0-7.5 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 4.2-7.8 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 5.7-8.3 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.9-9.3 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.9-9.6 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 6.9-10.0 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 8.2-11.7 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 8.5-11.3 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 8 assignments used, quality = 0.65: QD2 LEU 62 + QD2 LEU 65 OK 41 100 43 98 1.7-5.2 2261/2.1=50, 779/2369=31, 147/2402=26, 2375/2.1=20...(19) QD2 LEU 62 + QD2 LEU 365 OK 41 100 48 86 1.3-5.4 2261/2.1=25, 2366/3.1=17, 2367/3.1=15, 2317/1171=12...(19) HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 5.5-8.8 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 7.1-11.5 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 7.3-11.1 HB3 ARG 44 - QD2 LEU 365 far 0 99 0 - 8.1-11.6 Violated in 1 structures by 0.06 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.50 A increased from 4.50 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 62 + HG LEU 65 OK 91 98 93 100 2.2-5.4 2261/2.1=65, 3.9/2380=64, 6.0/8144=51, 2374/2.1=46...(12) QD2 LEU 62 + HG LEU 365 OK 45 98 48 96 3.4-6.0 2374/2.1=46, 2366/3.0=36, 2367/3.0=35, 8281/2.1=33...(13) HB3 ARG 44 - HG LEU 65 far 0 87 0 - 6.5-11.0 QD1 LEU 73 - HG LEU 365 far 0 100 0 - 7.6-13.3 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 8.8-12.7 HB3 ARG 44 - HG LEU 365 far 0 87 0 - 9.6-13.8 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 8 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 65 - HG LEU 365 far 0 100 0 - 6.2-10.3 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 6.5-12.5 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.1-10.8 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 8.1-12.7 HB3 LEU 86 - HG LEU 365 far 0 99 0 - 9.2-13.6 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 9.3-13.2 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 1 out of 10 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 65 - HG LEU 365 far 0 100 0 - 6.2-10.7 QB ARG 70 - HG LEU 65 far 0 65 0 - 6.4-9.8 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.4-11.8 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.4-9.8 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 8.9-11.9 HB3 GLU 81 - HG LEU 65 far 0 96 0 - 9.4-18.2 HB3 GLN 101 - HG LEU 65 far 0 100 0 - 9.8-14.3 HB VAL 104 - HG LEU 65 far 0 93 0 - 10.0-15.7 QB ARG 46 - HG LEU 365 far 0 65 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 4.02 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 68 + HA LEU 65 OK 91 97 95 98 1.9-3.9 2485=95, 2511/2386=27, 2499/6.8=18, 2513/6.3=13...(8) QD1 LEU 68 - HA LEU 365 far 0 97 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 5.50 A increased from 4.58 A): 1 out of 4 assignments used, quality = 0.83: HA PHE 47 + QD2 LEU 65 OK 83 100 88 95 3.5-5.9 3.7/2404=79, 5.6/2405=41, 3.0/2359=29, 59/2014=20...(6) HA PHE 47 - QD2 LEU 365 far 0 100 0 - 6.4-10.0 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 8.6-11.5 HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 8.7-11.9 Violated in 4 structures by 0.13 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 9 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.7-4.7 203/935=74, 2369/2.1=70, 2368/2.1=65, 1603/8144=63...(15) HA ARG 66 - HG LEU 65 poor 20 99 20 - 3.0-6.6 HA LEU 62 - HG LEU 365 far 17 95 18 - 4.4-8.6 HA ARG 66 - HG LEU 365 far 0 99 0 - 5.6-9.8 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 5.8-10.9 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 6.5-10.9 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 6.5-10.4 HA GLU 113 - HG LEU 65 far 0 100 0 - 7.2-12.4 HA GLU 113 - HG LEU 365 far 0 100 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 3 out of 9 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.4-3.7 317/3.0=83, 315=83, 2.2/302=68, 2397/3.1=53...(20) H GLU 67 + HB3 LEU 65 OK 72 93 78 100 4.1-5.2 210/943=70, 954=61, 214/6.2=37, 957/3.1=36...(14) QE PHE 47 + HB3 LEU 365 OK 37 100 45 83 2.6-6.7 2397/3.1=19, 2405/3.1=17, ~292=15, 315=15...(16) HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 5.1-9.9 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 5.1-9.5 H GLU 67 - HB3 LEU 365 far 0 93 0 - 5.9-9.1 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 6.6-10.5 HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 6.8-10.4 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.3-11.1 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 4 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.0-3.6 4.0=96, 930/1.8=82, 2400/3.1=56, 2408/3.1=54...(18) HE ARG 44 - HB3 LEU 65 lone 0 98 23 2 3.1-9.6 4.0/180=2 H LEU 65 - HB3 LEU 365 far 0 95 0 - 6.2-8.2 HE ARG 44 - HB3 LEU 365 far 0 98 0 - 7.1-9.6 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 3 out of 8 assignments used, quality = 0.99: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 2.4-4.6 317/3.0=84, 315/1.8=79, ~305=57, ~302=57...(19) H GLU 67 + HB2 LEU 65 OK 72 99 73 100 4.1-5.3 210/4.2=75, 954/1.8=69, 214/6.2=43, 957/3.1=41...(14) QE PHE 47 + HB2 LEU 365 OK 36 96 45 84 3.1-7.4 2397/3.1=18, 2405/3.1=16, ~292=16, 2381/1.8=15...(17) HZ2 TRP 72 - HB2 LEU 65 far 2 90 3 - 5.1-11.0 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 5.5-11.0 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 6.4-10.8 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 6.6-11.2 H GLU 67 - HB2 LEU 365 far 0 99 0 - 7.1-10.4 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 4 assignments used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.1-2.5 4.0=95, 933/1.8=75, 2400/3.1=56, 2408/3.1=54...(17) HE ARG 44 - HB2 LEU 65 far 7 98 8 - 2.7-10.5 H LEU 65 - HB2 LEU 365 far 0 95 0 - 7.1-8.7 HE ARG 44 - HB2 LEU 365 far 0 98 0 - 8.8-11.0 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 4 assignments used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 6.3-9.3 QD PHE 92 + HA LEU 365 far 0 81 0 - 8.9-11.0 H LEU 96 + HA LEU 65 far 0 100 0 - 9.6-12.0 HE22 GLN 59 + HA LEU 365 far 0 71 0 - 9.7-13.6 Violated in 20 structures by 2.37 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.0-3.2 102=74, 305/3.7=65, 2404/168=59, 304/4.0=58...(13) QD PHE 47 - HA LEU 365 poor 15 98 28 55 3.6-7.9 307/6.4=19, 2.2/2387=12, 2398/3.9=9, 307/7.5=8...(8) Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 3 out of 7 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 97 100 98 100 1.5-3.2 317/3.7=69, 2.2/2386=65, 315/3.0=64, 2405/168=45...(10) H GLU 67 + HA LEU 65 OK 75 83 93 98 3.1-4.2 210/3.6=63, 954/3.0=40, 214/5.3=38, 6.9=30...(12) QE PHE 47 + HA LEU 365 OK 36 100 48 76 2.8-6.6 2342/6.1=21, 2397/3.9=15, 2405/793=14, 93=12...(14) H GLU 67 - HA LEU 365 far 2 83 3 - 4.8-8.7 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 6.5-10.4 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 6.6-10.7 H TRP 72 - HA LEU 65 far 0 78 0 - 8.8-10.5 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 6 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 2.9-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 6 85 8 - 3.4-8.7 H ARG 66 - HA LEU 365 far 0 73 0 - 5.7-7.6 H LEU 65 - HA LEU 365 far 0 76 0 - 6.0-7.9 HE ARG 44 - HA LEU 365 far 0 85 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 7 assignments used, quality = 0.97: H GLN 64 + HB2 LEU 65 OK 94 99 95 100 3.4-4.8 201/930=91, 208/4.2=57, 2390/1.8=53, 2343/6.6=45...(16) H LEU 62 + HB2 LEU 65 OK 56 90 63 100 3.3-4.5 3.6/8142=72, 886/2365=59, 3.0/2356=57, 887/3.1=53...(15) H LEU 93 - HB2 LEU 65 far 2 100 3 - 4.8-8.8 H GLN 64 - HB2 LEU 365 far 2 99 3 - 5.2-8.3 H LEU 45 - HB2 LEU 65 far 0 71 0 - 5.9-9.6 H LEU 62 - HB2 LEU 365 far 0 90 0 - 5.9-9.1 H LEU 93 - HB2 LEU 365 far 0 100 0 - 9.5-12.2 Violated in 3 structures by 0.04 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 2 out of 7 assignments used, quality = 0.97: H GLN 64 + HB3 LEU 65 OK 94 99 95 100 4.6-5.8 201/933=91, 208/943=63, 2389/1.8=53, 2343/6.6=48...(15) H LEU 62 + HB3 LEU 65 OK 45 90 50 100 4.7-5.6 886/2364=64, 887/3.1=55, ~2380=45, ~2356=44...(14) H LEU 62 - HB3 LEU 365 far 5 90 5 - 5.1-8.9 H GLN 64 - HB3 LEU 365 far 2 99 3 - 4.3-7.3 H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.0-8.9 H LEU 45 - HB3 LEU 65 far 0 71 0 - 6.2-10.0 H LEU 93 - HB3 LEU 365 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 3 out of 6 assignments used, quality = 0.99: QE PHE 47 + HG LEU 65 OK 97 100 98 100 1.1-4.7 2.2/305=96, 317=78, 315/3.0=75, ~304=71...(16) QE PHE 47 + HG LEU 365 OK 37 100 45 82 2.0-7.0 2397/2.1=25, 2405/2.1=22, ~292=21, 2381/3.0=13...(13) H GLU 67 + HG LEU 65 OK 33 83 40 99 4.1-6.1 210/5.0=56, 954/3.0=53, 957/2.1=43, 214/6.9=32...(10) H GLU 67 - HG LEU 365 far 2 83 3 - 5.0-9.9 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 6.4-11.5 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 7.4-11.8 Violated in 1 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.41 A): 2 out of 7 assignments used, quality = 0.98: H GLN 64 + HG LEU 65 OK 89 99 90 100 2.2-5.5 181/2393=85, 208/5.0=52, 2390/3.0=47, 2389/3.0=45...(15) H LEU 62 + HG LEU 65 OK 84 90 93 100 2.7-5.8 3.6/8144=81, 3.0/2380=74, 887/2.1=63, ~2369=47...(13) H LEU 62 - HG LEU 365 poor 14 90 25 62 4.8-7.8 887/2.1=22, 4.4/2375=19, ~2369=15, 2407/2.1=12...(6) H LEU 93 - HG LEU 65 far 10 100 10 - 4.4-9.5 H GLN 64 - HG LEU 365 poor 8 99 35 24 4.0-7.2 7.4/2375=11, 2407/2.1=8, 2399/2.1=7 H LEU 45 - HG LEU 65 far 0 71 0 - 7.2-11.8 H LEU 93 - HG LEU 365 far 0 100 0 - 8.0-10.6 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 4 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 1.4-4.3 935=89, 2400/2.1=77, 2408/2.1=74, 930/3.0=66...(15) HE ARG 44 - HG LEU 65 far 2 95 3 - 3.8-11.8 H LEU 65 - HG LEU 365 far 2 89 3 - 4.4-8.0 HE ARG 44 - HG LEU 365 far 0 95 0 - 7.1-11.9 Violated in 1 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 4.01 A increased from 3.38 A): 2 out of 13 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 1.7-4.2 3230=95, 3229/2.1=63, 3.7/2395=56, 3232/1712=46...(23) HA GLN 91 + QD1 LEU 365 OK 33 85 48 81 1.4-4.6 3219=48, 2.5/3218=17, 3.9/3215=15, 3.9/3213=13...(13) HA PHE 92 - QD1 LEU 365 far 5 100 5 - 3.9-5.4 HA GLN 91 - QD1 LEU 65 far 2 85 3 - 4.0-6.2 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 4.7-7.3 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 7.1-9.4 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 7.5-12.0 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.1-10.8 HA ARG 46 - QD1 LEU 365 far 0 99 0 - 9.3-13.2 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 9.5-13.4 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 9.6-12.6 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 9.7-12.9 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 9.8-11.8 Violated in 3 structures by 0.02 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.24: QD PHE 92 + QD1 LEU 65 OK 24 92 28 97 1.5-4.6 2402/2.1=54, 3.7/3230=39, 2.4/8286=34, 2.4/8285=30...(18) QD PHE 92 - QD1 LEU 365 far 0 92 0 - 4.6-6.2 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 4.8-9.2 H LEU 96 - QD1 LEU 65 far 0 100 0 - 5.0-8.2 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 6.6-10.3 H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.7-9.5 Violated in 13 structures by 0.43 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.27: QD PHE 50 + QD1 LEU 65 OK 27 100 28 100 1.8-4.9 284=100, 2403/2.1=67, 2.2/271=63, 277/1598=45...(16) QE PHE 92 - QD1 LEU 65 far 2 76 3 - 3.3-6.2 QD PHE 50 - QD1 LEU 365 far 0 100 0 - 4.2-7.3 QE PHE 92 - QD1 LEU 365 far 0 76 0 - 4.8-6.6 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 8.2-12.0 HD2 HIS 51 - QD1 LEU 365 far 0 97 0 - 8.7-13.0 Violated in 12 structures by 0.32 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.29 A increased from 4.04 A): 2 out of 7 assignments used, quality = 0.97: QE PHE 47 + QD1 LEU 65 OK 95 100 95 100 1.7-3.9 317/2.1=84, 2.2/304=79, 318=61, 315/3.1=56...(20) QE PHE 47 + QD1 LEU 365 OK 34 100 40 86 1.7-5.7 2.2/292=23, 318=23, 2405/2.1=17, 2310/2261=15...(18) H GLU 67 - QD1 LEU 65 far 10 83 13 - 3.9-6.1 H GLU 67 - QD1 LEU 365 far 2 83 3 - 4.4-8.1 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 5.8-9.0 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 6.3-9.9 H TRP 72 - QD1 LEU 65 far 0 78 0 - 8.9-11.1 Violated in 5 structures by 0.07 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 5.23 A increased from 4.18 A): 2 out of 3 assignments used, quality = 0.99: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 3.1-5.1 304=98, 305/2.1=96, 2404/2.1=93, ~317=73...(19) QD PHE 47 + QD1 LEU 365 OK 27 98 33 84 3.7-7.5 2.2/2397=25, 307/6.9=24, 3.8/292=23, ~2405=16...(13) HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 3 out of 8 assignments used, quality = 0.96: H LEU 62 + QD1 LEU 65 OK 86 90 95 100 1.9-4.4 3.6/1598=62, 887=53, 3.0/2368=47, 4.4/2361=35...(20) H GLN 64 + QD1 LEU 65 OK 59 99 60 100 1.8-4.4 201/936=65, 208/946=36, 2390/3.1=28, 2389/3.1=27...(21) H LEU 62 + QD1 LEU 365 OK 27 90 43 71 2.5-5.2 887=18, 4.4/2361=17, 888/2261=13, 3.0/2368=12...(12) H GLN 64 - QD1 LEU 365 poor 13 99 40 32 2.2-5.3 180/906=10, 7.4/8281=6, 2407/2.1=5, 7.1/887=5...(7) H LEU 93 - QD1 LEU 65 far 10 100 10 - 4.0-6.6 H LEU 93 - QD1 LEU 365 far 0 100 0 - 6.0-7.7 H LEU 45 - QD1 LEU 65 far 0 71 0 - 7.4-10.0 H LEU 45 - QD1 LEU 365 far 0 71 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.71: H LEU 65 + QD1 LEU 65 OK 71 89 80 100 1.6-3.5 936=88, 2408/2.1=68, 2393/2.1=64, 930/3.1=58...(21) H LEU 65 - QD1 LEU 365 far 11 89 13 - 3.3-5.9 HE ARG 44 - QD1 LEU 65 far 5 95 5 - 4.0-8.6 HE ARG 44 - QD1 LEU 365 far 0 95 0 - 5.0-9.2 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.40 A increased from 4.14 A): 2 out of 2 assignments used, quality = 0.98: H PHE 92 + QD1 LEU 65 OK 97 99 98 100 1.3-4.2 3.0/3230=69, 1170=59, 2409/2.1=56, 4.5/2395=54...(19) H PHE 92 + QD1 LEU 365 OK 25 99 30 82 3.5-5.5 3.6/3219=45, 1170=18, 2317/2261=16, 4.0/3218=16...(10) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.23: QD PHE 92 + QD2 LEU 65 OK 23 92 25 100 2.4-6.1 2395/2.1=84, 3.7/3229=48, 2.4/2360=42, 4.5/2409=33...(18) H LEU 96 - QD2 LEU 65 far 0 100 0 - 4.8-7.4 QD PHE 92 - QD2 LEU 365 far 0 92 0 - 4.9-7.9 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 5.5-9.5 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 6.5-10.5 H LEU 96 - QD2 LEU 365 far 0 100 0 - 6.7-9.6 Violated in 15 structures by 0.81 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.87: QD PHE 50 + QD2 LEU 65 OK 87 100 88 100 1.4-3.5 281=92, 284/2.1=76, 2.5/2011=55, 278/1711=51...(17) QE PHE 92 - QD2 LEU 65 far 4 76 5 - 4.0-7.4 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 4.2-7.2 QE PHE 92 - QD2 LEU 365 far 0 76 0 - 5.1-8.7 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 5.8-10.5 HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 4.37 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 2.2-4.5 305/2.1=84, 304/2.1=81, 303=66, ~317=54...(19) QD PHE 47 - QD2 LEU 365 far 7 98 8 - 4.1-7.4 HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 8.0-12.0 Violated in 1 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 4.46 A increased from 3.75 A): 2 out of 7 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 1.1-3.5 317/2.1=88, 2.2/2404=75, 315/3.1=59, 2397/2.1=57...(21) QE PHE 47 + QD2 LEU 365 OK 32 100 40 81 2.9-5.9 2397/2.1=21, 319=18, ~292=16, 2391/2.1=12...(16) H GLU 67 - QD2 LEU 65 far 14 83 18 - 4.5-6.3 H GLU 67 - QD2 LEU 365 far 6 83 8 - 4.4-7.4 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 6.6-10.0 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 7.8-10.9 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.2-11.3 Violated in 5 structures by 0.04 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 4 out of 9 assignments used, quality = 0.95: H ALA 63 + QD2 LEU 65 OK 78 95 83 100 2.2-6.0 202/937=74, 3.6/2369=61, 906/2.1=54, 6.2/1597=39...(11) H HIS 51 + QD2 LEU 65 OK 52 90 58 100 3.7-6.7 4.5/2403=76, 3.6/2035=73, 4.5/779=70, 4.6/2011=69...(10) H ALA 63 + QD2 LEU 365 OK 35 95 50 75 1.2-4.4 5.1/2374=33, 906/2.1=20, 3.6/2369=19, 901/2371=16...(11) H GLU 90 + QD2 LEU 65 OK 26 99 28 96 3.8-7.5 403/1153=61, 406/2409=53, 6.5/3140=35, 7.6/8296=28...(7) H GLU 90 - QD2 LEU 365 far 5 99 5 - 5.2-9.5 H HIS 51 - QD2 LEU 365 far 0 90 0 - 6.8-9.1 H ALA 117 - QD2 LEU 65 far 0 85 0 - 8.4-12.0 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.7-12.3 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 4 out of 8 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 95 100 95 100 1.7-5.2 181/2408=81, 208/4.9=46, 6.3/168=45, 2390/3.1=40...(20) H LEU 62 + QD2 LEU 65 OK 93 98 95 100 2.3-5.5 887/2.1=64, 3.0/2369=61, 882/1597=61, ~2380=46...(19) H LEU 62 + QD2 LEU 365 OK 35 98 43 84 2.8-6.4 4.4/2374=35, 887/2.1=22, 3.0/2369=19, 1726/1711=17...(12) H GLN 64 + QD2 LEU 365 OK 24 100 50 48 3.0-4.5 7.4/2374=16, 180/2406=11, 6.8/2369=9, 2399/2.1=6...(9) H LEU 93 - QD2 LEU 65 poor 20 100 20 - 4.2-7.0 H LEU 45 - QD2 LEU 65 far 0 87 0 - 6.6-9.1 H LEU 93 - QD2 LEU 365 far 0 100 0 - 7.0-10.1 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.3-4.0 937=88, 2400/2.1=75, 3.0/168=69, 2393/2.1=68...(15) H LEU 65 - QD2 LEU 365 poor 18 89 20 - 3.3-5.0 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 4.8-9.4 HE ARG 44 - QD2 LEU 365 far 0 95 0 - 5.2-8.6 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.82: H PHE 92 + QD2 LEU 65 OK 82 99 83 100 1.9-4.9 1171=84, 3.0/3229=81, 2401/2.1=73, 4.5/2402=65...(18) H PHE 92 - QD2 LEU 365 far 10 99 10 - 4.4-7.9 Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 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 366 far 2 83 3 - 2.0-7.4 QB ARG 66 - QG ARG 366 far 0 100 0 - 4.6-7.8 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 4.6-9.6 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 5.5-9.2 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 8.8-13.6 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 4 assignments used, quality = 0.92: QG2 VAL 88 + QG ARG 66 OK 92 100 93 100 1.9-4.0 3145/2.1=92, 3144=90, 8234/3.4=75, 944/942=58...(16) QG2 VAL 88 - QG ARG 366 poor 11 100 30 38 1.8-6.6 ~3139=11, 3144=9, 3150/2.5=8, 316/2432=7...(7) ?HB3 LEU 73 - QG ARG 366 far 2 99 3 - 4.2-8.5 Violated in 4 structures by 0.07 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.89 A increased from 4.60 A): 1 out of 10 assignments used, quality = 0.87: QG1 VAL 88 + QG ARG 66 OK 87 100 88 100 2.6-4.7 8199/2.1=99, 2.1/3144=83, ~3145=76, ~8231=73...(20) QG1 VAL 88 - QG ARG 366 far 17 100 18 - 4.1-7.8 QD2 LEU 86 - QG ARG 366 far 16 92 18 - 3.6-8.7 ?HB3 LEU 73 - QG ARG 366 far 5 100 5 - 4.2-8.5 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 6.1-8.7 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 7.1-11.5 QG2 VAL 77 - QG ARG 366 far 0 85 0 - 7.5-11.7 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 8.5-12.9 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 8.6-12.4 Violated in 7 structures by 0.23 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 4 out of 12 assignments used, quality = 0.91: QD1 LEU 65 + QG ARG 66 OK 70 100 70 100 2.0-6.2 946/942=81, 6.7=55, 936/6.9=44, 957/4.5=40...(12) QD1 LEU 65 + QG ARG 366 OK 43 100 45 96 1.6-7.0 8282/8198=51, 304/307=48, 8283=35, 8286/2.5=32...(9) QD1 LEU 87 + QG ARG 66 OK 27 96 30 93 4.6-7.6 6.6/3144=42, 6.6/2412=41, 2431/3.4=40, ~8226=39...(7) QD1 LEU 87 + QG ARG 366 OK 25 96 50 53 1.4-5.3 ~8226=20, 2431/3.3=20, 2427/2.1=11, 957/4.4=6...(9) ?HB3 LEU 73 - QG ARG 366 far 10 96 10 - 4.2-8.5 QD1 LEU 84 - QG ARG 366 far 10 96 10 - 4.6-7.7 QD2 LEU 89 - QG ARG 66 far 7 93 8 - 5.0-8.5 QD1 LEU 84 - QG ARG 66 lone 0 96 33 1 4.0-7.6 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 6.8-11.0 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 7.0-10.9 QD2 LEU 45 - QG ARG 66 far 0 78 0 - 9.8-11.9 Violated in 1 structures by 0.01 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 6 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 47 - QG ARG 366 poor 13 99 23 60 1.9-6.5 2.4/307=48, 3235=14, 4.4/2432=11 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 5.6-8.7 HD3 ARG 66 - QG ARG 366 far 0 100 0 - 5.6-10.9 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.0-10.0 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 6.3-12.3 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 9 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA CYS 69 - QG ARG 366 lone 1 73 28 6 1.9-6.3 ~2546=2, 2556/2413=1, ~2541=1 HA CYS 69 - QG ARG 66 far 0 73 0 - 5.0-8.6 HD2 ARG 66 - QG ARG 366 far 0 100 0 - 5.7-10.3 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 6.4-11.1 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 7.3-12.5 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.4-10.9 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 7.8-11.5 HB2 CYS 49 - QG ARG 66 far 0 97 0 - 9.7-14.2 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 11 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-3.4 3.4=100 HA LEU 62 - QG ARG 66 poor 18 78 23 - 2.4-6.2 HA ARG 66 - QG ARG 366 far 7 100 8 - 3.7-6.8 HA LEU 62 - QG ARG 366 far 0 78 0 - 4.9-9.5 HA LYS 80 - QG ARG 66 far 0 95 0 - 5.9-9.9 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.2-9.1 HA GLU 113 - QG ARG 66 far 0 100 0 - 6.4-9.7 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 8.5-13.8 HA LYS 80 - QG ARG 366 far 0 95 0 - 8.7-12.4 HA3 GLY 94 - QG ARG 366 far 0 92 0 - 8.7-14.8 HA GLU 113 - QG ARG 366 far 0 100 0 - 9.7-12.9 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 6 assignments used, quality = 0.95: HA ALA 63 + QG ARG 66 OK 89 100 93 97 2.8-5.2 2319/942=70, 2422/2.5=64, 2421/2.5=63, 205/6.9=13 HA GLN 64 + QG ARG 66 OK 48 76 73 88 2.7-5.7 214/4.5=62, 6.8/942=36, 2453/2459=28, 6.5/8283=15...(6) HA GLU 85 - QG ARG 66 far 0 73 0 - 5.5-8.3 HA GLU 85 - QG ARG 366 far 0 73 0 - 6.5-10.0 HA ALA 63 - QG ARG 366 far 0 100 0 - 7.0-9.1 HA GLN 64 - QG ARG 366 far 0 76 0 - 7.0-9.3 Violated in 3 structures by 0.06 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HB2 LYS 80 - HD2 ARG 378 far 4 60 8 - 2.1-9.7 HG2 GLN 91 - HD3 ARG 366 far 0 83 0 - 4.0-10.2 QB ARG 66 - HD3 ARG 366 far 0 100 0 - 4.4-10.2 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 5.8-11.7 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 6.3-11.9 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.6-11.8 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 9.5-17.6 Violated in 1 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 21 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 378 far 5 35 15 - 1.7-9.7 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 4.2-10.8 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 4.2-10.4 QB ALA 43 - HD3 ARG 366 far 0 90 0 - 4.8-10.4 QG ARG 66 - HD3 ARG 366 far 0 100 0 - 5.6-10.9 QG ARG 74 - HD3 ARG 366 far 0 99 0 - 5.7-12.3 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 6.5-11.1 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 6.6-12.5 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 6.9-14.3 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 6.9-12.3 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 7.2-12.1 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 7.5-12.0 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 7.8-12.1 HG LEU 45 - HD3 ARG 366 far 0 78 0 - 8.0-16.0 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.3-12.0 QG ARG 48 - HD3 ARG 66 far 0 71 0 - 8.6-15.8 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 5.50 A increased from 4.88 A): 1 out of 11 assignments used, quality = 0.80: HA ALA 63 + HD3 ARG 66 OK 80 100 83 97 1.9-5.8 2422/1.8=84, 2418/2.5=53, 2319/6.3=48, 4.8/1289=11...(6) HA GLN 64 - HD3 ARG 66 far 15 87 18 - 2.7-8.0 HA GLU 85 - HD3 ARG 66 far 5 60 8 - 4.8-9.1 HA ARG 74 - HD2 ARG 78 far 3 34 10 - 4.7-8.3 HA GLU 85 - HD3 ARG 366 far 2 60 3 - 5.7-13.2 HA ARG 74 - HD2 ARG 378 far 1 34 3 - 5.6-14.1 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 6.8-11.3 HA ALA 63 - HD3 ARG 366 far 0 100 0 - 7.7-10.8 HA GLU 85 - HD2 ARG 378 far 0 35 0 - 7.9-15.5 HA ARG 74 - HD3 ARG 366 far 0 57 0 - 8.6-13.9 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 9.6-14.4 Violated in 9 structures by 0.25 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.43 A increased from 4.82 A): 1 out of 12 assignments used, quality = 0.87: HA ALA 63 + HD2 ARG 66 OK 87 100 90 97 3.0-5.4 2421/1.8=80, 2418/2.5=52, 2319/940=49, 4.8/1290=14...(6) HA GLN 64 - HD2 ARG 66 poor 17 87 20 - 3.7-7.2 HA ARG 74 - HD2 ARG 78 far 3 32 10 - 4.7-8.3 HA ARG 74 - HD2 ARG 378 far 1 32 3 - 5.6-14.1 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 5.9-8.7 HA GLU 85 - HD2 ARG 366 far 0 60 0 - 6.0-12.0 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 6.6-11.3 HA ALA 63 - HD2 ARG 366 far 0 100 0 - 7.6-10.4 HA GLU 85 - HD2 ARG 378 far 0 34 0 - 7.9-15.5 HA ARG 74 - HD2 ARG 366 far 0 57 0 - 8.5-13.9 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 8.5-13.3 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 10.0-13.2 Violated in 4 structures by 0.20 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-3.2 3.2=100 HB2 LYS 80 - HD2 ARG 378 far 4 57 8 - 2.1-9.7 HG2 GLN 91 - HD2 ARG 366 far 2 83 3 - 2.8-9.3 QB ARG 66 - HD2 ARG 366 far 0 100 0 - 4.5-9.8 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 5.2-10.6 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 7.6-12.1 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.6-11.8 Violated in 1 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 21 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 LYS 80 - HD2 ARG 378 far 5 34 15 - 1.7-9.7 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 4.2-10.4 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 4.8-10.6 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 5.3-11.3 QG ARG 74 - HD2 ARG 366 far 0 99 0 - 5.6-11.5 QG ARG 66 - HD2 ARG 366 far 0 100 0 - 5.7-10.3 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 6.6-12.5 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 6.9-11.8 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 6.9-14.3 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 7.2-10.9 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 7.3-12.0 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 8.0-13.2 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.3-12.0 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 8.7-15.3 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.8-11.4 HG LEU 45 - HD2 ARG 366 far 0 78 0 - 8.9-15.8 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 66 OK 97 100 98 100 1.2-2.3 3145=94, 8234/2.5=78, 2.1/8199=72, 3144/2.1=59...(18) QG2 VAL 88 - QB ARG 366 poor 8 100 23 35 3.4-5.6 676/3139=12, 4.0/2448=10, 2411/2.1=6, 3150/3.2=6...(6) Violated in 1 structures by 0.04 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 10 assignments used, quality = 0.70: QG1 VAL 88 + QB ARG 66 OK 70 100 70 100 1.7-3.5 8199=92, 2.1/3145=80, 8198/2.1=51, ~8234=45...(23) QD2 LEU 86 - QB ARG 366 far 5 92 5 - 4.0-7.6 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 4.6-7.0 QG1 VAL 88 - QB ARG 366 far 0 100 0 - 4.8-6.7 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 7.5-11.2 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.9-11.7 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 8.2-10.9 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 9.0-12.5 Violated in 14 structures by 0.54 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 5.24 A increased from 4.41 A): 4 out of 12 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 97 100 98 100 2.3-5.0 946/941=84, 6.3=58, 936/6.0=49, ~947=44...(10) QD1 LEU 87 + QB ARG 66 OK 69 96 75 96 3.3-6.4 6.6/3145=43, ~8226=43, 2431/2.5=42, 6.6/2426=42...(9) QD1 LEU 65 + QB ARG 366 OK 48 100 50 95 1.8-5.5 8282/8199=79, 8283/2.1=34, 8286/3.2=28, 8285/3.2=20...(9) QD1 LEU 87 + QB ARG 366 OK 31 96 50 65 1.8-4.2 ~8226=22, 2431/2.5=21, 5.0/2448=17, 6.3/3139=12...(9) QD2 LEU 89 - QB ARG 66 far 16 93 18 - 4.0-7.0 ?HB3 LEU 73 - QB ARG 366 far 10 96 10 - 5.0-8.4 QD1 LEU 84 - QB ARG 366 far 2 96 3 - 5.2-7.3 QD1 LEU 84 - QB ARG 66 lone 0 96 38 1 2.8-6.7 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 7.4-9.6 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 8.7-11.1 QD2 LEU 45 - QB ARG 66 far 0 78 0 - 9.0-11.8 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 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 HB3 PHE 47 - QB ARG 366 far 5 99 5 - 3.7-7.3 HD3 ARG 66 - QB ARG 366 far 0 100 0 - 4.4-10.2 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.5-9.0 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 6.1-7.9 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.5-10.3 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 8 assignments used, quality = 1.00: QG2 VAL 88 + HA ARG 66 OK 100 100 100 100 1.4-2.5 8234=99, 3145/2.5=64, 944/3.0=45, 3144/3.4=36...(22) QG2 VAL 88 - HA ARG 366 far 0 100 0 - 4.6-7.0 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 5.5-8.6 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 5.8-7.8 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 6.9-9.5 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 5.10 A increased from 4.08 A): 1 out of 22 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 2.7-5.0 2.1/2429=100, 8199/2.5=98, 945/3.0=74, ~3145=73...(24) QD2 LEU 86 - HA ARG 66 poor 18 92 25 80 4.5-7.8 3049/2431=38, 7.2/8234=34, 2998/8248=29, 6.9/8226=23 QD2 LEU 86 - HA ARG 366 far 16 92 18 - 4.5-9.6 QG1 VAL 88 - HA GLU 113 far 4 58 8 - 5.1-7.1 QG1 VAL 88 - HA GLU 413 far 1 58 3 - 5.2-7.6 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 5.7-6.4 QD1 LEU 118 - HA GLU 413 far 0 31 0 - 5.8-9.9 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 6.2-8.6 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 6.3-8.0 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 6.3-10.8 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 6.7-10.2 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 8.1-11.9 QD1 ILE 100 - HA GLU 413 far 0 34 0 - 8.2-12.5 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.3-11.6 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 8.6-12.5 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 8.9-12.7 QG2 VAL 77 - HA ARG 366 far 0 85 0 - 9.0-13.0 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 9.2-12.5 QD2 LEU 86 - HA GLU 413 far 0 48 0 - 9.6-12.0 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.9-12.5 Violated in 2 structures by 0.02 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 17 assignments used, quality = 0.55: QD1 LEU 87 + HA ARG 66 OK 39 96 45 90 2.8-5.4 2.1/8226=44, 8273=26, 2560/2541=25, 6.6/8234=22...(13) QD1 LEU 65 + HA ARG 66 OK 27 100 28 97 2.6-5.4 946/3.0=56, ~947=27, 6.3=26, ~943=26...(14) QD1 LEU 87 - HA ARG 366 poor 19 96 28 74 1.3-5.7 3117/8248=47, 2.1/8226=23, 3116/8226=13, 8273=9...(12) QD2 LEU 89 - HA GLU 413 poor 11 49 23 - 2.6-7.3 QD1 LEU 65 - HA ARG 366 far 7 100 8 - 3.7-7.5 QD2 LEU 89 - HA GLU 113 far 1 49 3 - 4.2-6.8 QD1 LEU 84 - HA ARG 66 lone 0 96 23 1 2.9-6.4 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 5.9-8.6 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 6.2-9.1 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.2-9.3 QD1 LEU 84 - HA ARG 366 far 0 96 0 - 6.8-9.2 QD2 LEU 45 - HA ARG 66 far 0 78 0 - 8.6-11.9 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.1-14.0 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 9.3-11.2 QD1 LEU 87 - HA GLU 413 far 0 51 0 - 9.3-12.9 Violated in 5 structures by 0.11 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.9-3.9 4.5=100 QE PHE 47 + QG ARG 366 OK 42 87 50 96 1.8-4.1 2.2/307=55, ~285=53, 308/2.5=21, 2437/2.1=21...(19) H GLU 67 - QG ARG 366 far 15 100 15 - 4.6-7.2 HZ2 TRP 72 - QG ARG 366 poor 12 78 35 43 2.8-6.5 138/6.1=31, 2438/3.3=4, ~2438=4, ~2437=3...(7) QE PHE 47 - QG ARG 66 far 11 87 13 - 4.8-6.8 HH2 TRP 72 - QG ARG 366 poor 8 97 38 23 2.2-6.1 2438/3.3=6, 2437/2.1=4, 2434/2.5=4, 205/2413=4...(7) HH2 TRP 72 - QG ARG 66 far 2 97 3 - 5.2-9.2 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 5.5-9.2 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 8.3-13.3 Violated in 20 structures by 6.21 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 2 out of 8 assignments used, quality = 0.68: H GLU 67 + HD3 ARG 66 OK 54 98 55 100 1.4-6.3 953/2.5=93, 6.0=75, 949/1.8=69, 210/2439=59...(13) QE PHE 47 + HD3 ARG 366 OK 30 63 50 95 1.4-5.3 ~285=69, ~307=45, 2436/1.8=20, 2432/2.5=20...(15) H GLU 67 - HD3 ARG 366 poor 9 98 28 34 3.5-9.3 3.6/1292=11, 957/8285=10, 949/1.8=9, 210/2439=9 HH2 TRP 72 - HD3 ARG 366 poor 6 100 28 21 3.1-8.7 2438/4.7=5, 2436/1.8=4, 2437/3.2=4, 2432/2.5=4 QE PHE 47 - HD3 ARG 66 far 3 63 5 - 4.0-9.2 HH2 TRP 72 - HD3 ARG 66 far 0 100 0 - 6.3-10.9 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 7.9-12.7 HH2 TRP 72 - HD2 ARG 378 far 0 71 0 - 9.5-15.7 Violated in 9 structures by 0.19 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 8.7-13.0 Violated in 20 structures by 6.39 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 2 out of 12 assignments used, quality = 0.95: H GLU 67 + HD2 ARG 66 OK 92 100 93 100 1.2-5.8 953/2.5=95, 949=75, 3.6/184=60, 210/940=57...(13) QE PHE 47 + HD2 ARG 366 OK 37 76 50 97 1.7-5.1 2.2/285=78, ~307=45, 2434/1.8=25, 2432/2.5=21...(17) H GLU 67 - HD2 ARG 366 poor 12 100 25 49 3.9-9.1 3.6/184=12, 7.6/2360=11, 957/8286=11, 210/2441=10...(7) HH2 TRP 72 - HD2 ARG 366 poor 8 99 35 23 3.3-7.5 2438/4.7=5, 2434/1.8=5, 2432/2.5=4, 2437/3.2=4...(6) HZ2 TRP 72 - HD2 ARG 366 far 7 65 10 - 4.0-7.2 QE PHE 47 - HD2 ARG 66 far 4 76 5 - 2.9-8.7 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 6.4-11.1 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 7.2-11.4 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.8-13.3 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 7.9-12.7 HH2 TRP 72 - HD2 ARG 378 far 0 66 0 - 9.5-15.7 HZ2 TRP 72 - HD2 ARG 378 far 0 37 0 - 9.7-15.5 Violated in 7 structures by 0.09 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 4.19 A increased from 3.95 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 1.4-4.0 3.8=100 QE PHE 47 + QB ARG 366 OK 32 76 50 83 1.8-4.1 ~307=31, ~285=31, 2432/2.1=13, 2434/3.2=12...(17) HZ2 TRP 72 - QB ARG 366 poor 15 65 23 - 2.8-5.4 HH2 TRP 72 - QB ARG 366 lone 7 99 35 19 2.1-5.6 2438/2.5=5, 2432/2.1=3, ~2432=3, 2434/3.2=2...(8) QE PHE 47 - QB ARG 66 far 6 76 8 - 3.9-6.6 H GLU 67 - QB ARG 366 far 0 100 0 - 4.7-7.5 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 5.2-8.4 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 5.5-8.3 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 3 out of 10 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 2.7-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 42 76 60 92 2.5-5.8 316/8234=41, 311/2541=27, 2.2/103=25, 315/6.1=21...(13) QE PHE 47 + HA ARG 366 OK 25 76 45 73 3.5-5.3 ~307=25, 2437/2.5=17, 2432/3.3=13, 209/2.9=13...(14) HH2 TRP 72 - HA ARG 366 poor 15 99 30 51 3.3-5.8 3090/8226=16, 3090/8226=13, 203/8248=6, 205/2431=6...(14) HZ2 TRP 72 - HA ARG 366 poor 10 65 35 44 3.1-5.9 138/5.3=23, 192/8226=6, 192/8226=5, 186/2546=5...(9) HH2 TRP 72 - HA ARG 66 far 0 99 0 - 4.8-7.2 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 5.0-7.4 H GLU 67 - HA ARG 366 far 0 100 0 - 6.3-10.2 H GLU 67 - HA GLU 113 far 0 57 0 - 9.7-13.1 QE PHE 47 - HA GLU 113 far 0 37 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 5.04 A increased from 4.75 A): 1 out of 6 assignments used, quality = 0.90: H ARG 66 + HD3 ARG 66 OK 90 100 90 100 1.6-5.0 941/3.2=95, 942/2.5=95, 940/1.8=75, 6.3=51...(16) H ARG 66 - HD3 ARG 366 poor 13 100 28 48 3.8-10.5 946/8285=15, 2441/1.8=13, 3.0/1292=10, ~184=8...(7) H GLU 81 - HD2 ARG 378 far 3 39 8 - 4.4-8.8 H GLU 81 - HD2 ARG 78 far 0 39 0 - 6.0-11.0 H GLU 81 - HD3 ARG 66 far 0 65 0 - 6.4-11.2 H GLU 81 - HD3 ARG 366 far 0 65 0 - 9.5-16.4 Violated in 6 structures by 0.16 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 - HD3 ARG 366 poor 7 57 40 31 1.8-9.5 2448/3.2=20, ~3139=12 H VAL 88 - HD3 ARG 66 far 1 57 3 - 5.0-8.2 Violated in 20 structures by 2.78 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 5 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.7-4.5 941/3.2=92, 942/2.5=91, 940=74, 2439/1.8=68...(15) H ARG 66 - HD2 ARG 366 poor 19 97 30 64 4.1-9.8 4.9/2360=18, 946/8286=16, 3.0/184=11, 940=10...(10) H GLU 81 - HD2 ARG 378 far 3 46 8 - 4.4-8.8 H GLU 81 - HD2 ARG 78 far 0 46 0 - 6.0-11.0 H GLU 81 - HD2 ARG 66 far 0 78 0 - 8.0-11.7 Violated in 1 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.6-3.5 4.3=100 H ARG 66 - QG ARG 366 far 2 97 3 - 4.0-7.2 H GLU 81 - QG ARG 66 far 0 78 0 - 5.7-11.2 H GLU 81 - QG ARG 366 far 0 78 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.4-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 78 0 - 7.1-11.2 H ARG 66 - HA ARG 366 far 0 97 0 - 7.4-9.6 H ARG 66 - HA GLU 113 far 0 53 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 5.12 A increased from 4.09 A): 3 out of 8 assignments used, quality = 0.85: H LEU 68 + HA ARG 66 OK 59 99 60 100 3.3-6.1 963/3.6=83, 973/5.3=63, 6.5=50, 6.6/2541=34...(10) H ALA 116 + HA GLU 113 OK 46 48 95 100 3.1-5.4 2.9/1623=91, 565/567=76, 975=65, 544/2.9=59...(14) H LEU 89 + HA ARG 66 OK 31 95 35 95 4.3-6.6 4.1/8234=82, 3166/2430=48, 7.6/8226=19, 4.5/586=16...(6) H ALA 116 - HA GLU 413 poor 14 48 30 - 4.2-7.1 H LEU 89 - HA GLU 413 far 1 50 3 - 5.2-9.1 H LEU 89 - HA ARG 366 far 0 95 0 - 7.3-9.9 H LEU 89 - HA GLU 113 far 0 50 0 - 7.7-10.1 H LEU 68 - HA ARG 366 far 0 99 0 - 8.4-11.4 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 2.1-3.0 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 5.1-9.5 H ARG 66 - QB ARG 366 far 0 97 0 - 5.2-7.5 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 5.50 A increased from 4.88 A): 2 out of 2 assignments used, quality = 0.58: H VAL 88 + QB ARG 66 OK 44 57 78 99 2.8-5.3 4.0/3145=85, 4.0/2426=82, 3.0/3139=33, 5.0/2427=15...(6) H VAL 88 + QB ARG 366 OK 25 57 50 86 3.0-5.3 2440/3.2=77, 3.0/3139=24, 5.0/2427=7, 4.0/2425=6...(6) Violated in 9 structures by 0.36 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 3 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 67 - HG3 GLU 367 far 0 100 0 - 9.5-13.8 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 11 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 3.6-5.2 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.8-6.7 QB GLU 67 - HG3 GLU 367 far 0 100 0 - 6.8-10.3 QB GLN 71 - HG3 GLU 367 far 0 85 0 - 8.6-11.1 HG3 PRO 40 - HG3 GLU 367 far 0 97 0 - 8.6-12.8 HB2 PRO 112 - HG3 GLU 67 far 0 73 0 - 8.8-12.8 QB GLN 59 - HG3 GLU 367 far 0 96 0 - 9.1-12.4 QG GLU 90 - HG3 GLU 367 far 0 87 0 - 9.2-14.7 HB2 GLU 60 - HG3 GLU 67 far 0 100 0 - 9.7-12.9 HB3 GLN 64 - HG3 GLU 367 far 0 85 0 - 9.9-13.0 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 8 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.7-3.9 2463/2.5=89, 2457/1.8=82, 970/2476=58, 282/270=54...(14) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 5.4-7.9 QD2 LEU 87 - HG3 GLU 367 far 0 71 0 - 5.9-9.7 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 6.0-9.5 QD2 LEU 68 - HG3 GLU 367 far 0 99 0 - 7.9-10.7 HG LEU 65 - HG3 GLU 367 far 0 100 0 - 8.6-14.1 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.50 A increased from 4.54 A): 2 out of 7 assignments used, quality = 0.92: HG2 GLN 71 + HG3 GLU 67 OK 90 99 93 98 3.6-5.9 3.5/2469=83, 3.5/2467=72, 2507/2451=36, 2488/6.8=30 HA ARG 44 + HG3 GLU 367 OK 24 81 48 63 1.8-5.9 5.2/1820=45, 6.3/653=29, 1843/5.1=2 HG2 GLN 64 - HG3 GLU 67 poor 17 93 23 81 5.2-7.2 3.7/2453=78, 2497/7.9=9 HA ARG 44 - HG3 GLU 67 poor 16 81 20 - 3.3-7.6 QB PRO 40 - HG3 GLU 367 far 0 73 0 - 6.5-10.0 HG2 GLN 64 - HG3 GLU 367 far 0 93 0 - 8.7-14.4 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.8-12.5 Violated in 3 structures by 0.04 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.47: HA GLN 64 + HG3 GLU 67 OK 47 100 50 94 1.9-4.4 2454/1.8=78, 214/2468=58, 2466/2.5=18, 158=7...(6) HA ALA 63 - HG3 GLU 367 far 0 87 0 - 5.8-9.8 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 5.8-8.4 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 8.0-10.1 HA GLN 64 - HG3 GLU 367 far 0 100 0 - 8.1-11.0 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.7-12.9 Violated in 20 structures by 2.05 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.52: HA GLN 64 + HG2 GLU 67 OK 52 100 55 95 1.6-4.3 2453/1.8=76, 214/950=58, 3.6/2478=40, 2466/2.5=18 HA ALA 63 - HG2 GLU 67 far 2 76 3 - 4.5-8.4 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 6.7-10.2 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 7.1-10.7 HA PHE 50 - HG2 GLU 367 far 0 89 0 - 8.9-11.4 HA GLN 64 - HG2 GLU 367 far 0 100 0 - 9.5-12.5 Violated in 20 structures by 0.86 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HA ARG 44 + HG2 GLU 367 far 8 81 10 - 3.3-6.7 HG2 GLN 71 + HG2 GLU 67 far 2 99 3 - 4.5-6.4 HA ARG 44 + HG2 GLU 67 far 2 81 3 - 3.9-7.5 HG2 GLN 64 + HG2 GLU 67 far 0 93 0 - 4.8-7.2 QB PRO 40 + HG2 GLU 367 far 0 73 0 - 7.6-11.3 HG2 GLN 64 + HG2 GLU 367 far 0 93 0 - 9.8-14.6 Violated in 19 structures by 0.71 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 1 out of 7 assignments used, quality = 0.33: QG ARG 66 + HG2 GLU 67 OK 33 89 38 99 3.2-6.0 2462/2.5=80, 2459/1.8=70, 953/950=61, 7.4=24...(10) QB ALA 63 - HG2 GLU 67 far 9 71 13 - 4.6-7.5 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 5.8-8.2 QG ARG 66 - HG2 GLU 367 far 0 89 0 - 6.8-9.0 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 8.4-11.7 Violated in 20 structures by 1.33 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 1.8-4.1 2463/2.5=87, 2451/1.8=78, 2.1/2458=68, 2534/2477=59...(12) QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 5.4-9.3 HG LEU 65 - HG2 GLU 67 far 0 100 0 - 5.8-7.9 QD2 LEU 87 - HG2 GLU 367 far 0 71 0 - 6.2-10.3 HG LEU 65 - HG2 GLU 367 far 0 100 0 - 7.1-13.2 QD2 LEU 68 - HG2 GLU 367 far 0 99 0 - 7.8-10.8 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 4 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 1.7-4.8 2.1/2457=86, ~2463=69, ~2451=65, 4.5/2477=61...(10) QD1 LEU 68 - HG2 GLU 367 far 0 93 0 - 6.1-9.8 Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 1 out of 7 assignments used, quality = 0.42: QG ARG 66 + HG3 GLU 67 OK 42 89 48 100 3.5-5.6 2456/1.8=88, 2462/2.5=88, 953/2468=67, 6.4/191=41...(10) QB ALA 63 - HG3 GLU 367 far 2 71 3 - 5.1-8.3 QG ARG 66 - HG3 GLU 367 far 0 89 0 - 5.6-8.1 QB ALA 63 - HG3 GLU 67 far 0 71 0 - 5.6-7.7 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 7.9-11.5 Violated in 20 structures by 1.29 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 15 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.3 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 64 76 95 90 2.2-2.7 3.0=64, 1765/2465=19, ~135=15, ~2227=14...(12) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.2-5.5 HB2 PRO 58 - HB2 GLU 360 far 0 82 0 - 4.1-8.2 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 4.6-9.4 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.7-8.4 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.1-7.6 HG2 GLU 67 - QB GLU 367 far 0 100 0 - 7.3-11.8 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 8.5-13.3 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 9.0-13.0 HG2 GLN 101 - HB2 GLU 360 far 0 98 0 - 9.1-13.0 HG2 GLN 101 - HB2 GLU 60 far 0 98 0 - 9.1-13.7 HG2 GLN 101 - HB3 GLN 64 far 0 68 0 - 9.7-15.8 HB2 PRO 58 - HB3 GLN 64 far 0 53 0 - 9.7-12.9 HG2 GLU 76 - QB GLU 367 far 0 96 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 2 out of 23 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 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 - 3.6-5.2 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.3-6.1 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 4.4-8.5 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 5.3-9.7 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 6.2-8.5 HG3 GLU 67 - QB GLU 367 far 0 100 0 - 6.8-10.3 HG2 PRO 40 - QB GLU 367 far 0 98 0 - 7.2-11.5 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 7.3-10.1 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 7.3-10.4 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 7.5-10.1 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 7.8-12.7 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 7.9-12.3 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.3-11.0 HB2 GLN 64 - HB3 GLN 364 far 0 41 0 - 8.4-11.6 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 8.6-12.2 HG3 GLU 76 - QB GLU 367 far 0 68 0 - 8.7-15.5 HB2 LEU 89 - QB GLU 67 far 0 99 0 - 8.8-13.0 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 8.8-13.0 HG3 GLU 76 - QB GLU 67 far 0 68 0 - 9.1-16.4 HG3 GLU 67 - HB2 GLU 60 far 0 97 0 - 9.7-12.9 HG3 GLU 67 - HB3 GLN 364 far 0 67 0 - 9.9-13.0 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 17 assignments used, quality = 0.76: QG ARG 66 + QB GLU 67 OK 76 89 88 98 3.0-4.0 953/951=61, 2456/2.5=55, 2459/2.5=48, 5.5=40...(13) QB ALA 63 - HB3 GLN 64 poor 11 41 28 - 3.9-4.9 QB ALA 63 - HB2 GLU 60 far 3 66 5 - 4.2-5.6 QB ALA 63 - HB3 GLN 364 far 3 41 8 - 2.6-7.2 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 4.5-7.7 QB ALA 63 - QB GLU 67 far 0 71 0 - 5.0-6.6 QB ALA 63 - HB2 GLU 360 far 0 66 0 - 5.1-7.2 QG ARG 74 - QB GLU 67 far 0 96 0 - 6.2-9.1 QB ALA 63 - QB GLU 367 far 0 71 0 - 6.4-8.1 QG ARG 66 - QB GLU 367 far 0 89 0 - 6.7-8.5 QG ARG 66 - HB3 GLN 364 far 0 54 0 - 7.7-10.1 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.2-12.5 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 8.5-11.1 QG ARG 74 - QB GLU 367 far 0 96 0 - 8.7-13.2 HG12 ILE 100 - HB2 GLU 60 far 0 97 0 - 9.4-12.4 Violated in 7 structures by 0.27 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 1 out of 19 assignments used, quality = 0.86: QD2 LEU 68 + QB GLU 67 OK 86 99 88 99 2.0-3.9 970/4.0=53, 2457/2.5=48, 2451/2.5=47, 809/5.5=37...(14) QD2 LEU 68 - HB3 GLN 64 poor 20 66 30 - 2.0-5.3 HG LEU 65 - HB3 GLN 64 far 12 68 18 - 3.7-7.5 QD2 LEU 87 - QB GLU 67 far 0 71 0 - 4.7-8.0 QD2 LEU 87 - QB GLU 367 far 0 71 0 - 4.8-8.3 QD2 LEU 68 - QB GLU 367 far 0 99 0 - 5.3-7.8 HG LEU 65 - QB GLU 67 far 0 100 0 - 5.4-8.2 QG2 VAL 119 - HB2 GLU 360 far 0 95 0 - 5.8-8.9 HG LEU 65 - HB3 GLN 364 far 0 68 0 - 6.0-10.1 HG LEU 65 - QB GLU 367 far 0 100 0 - 6.0-10.4 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 6.5-10.0 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.6-9.4 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 6.6-10.4 QD2 LEU 68 - HB3 GLN 364 far 0 66 0 - 7.2-11.3 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 8.3-11.9 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 8.4-12.0 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 8.7-12.0 Violated in 7 structures by 0.28 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 5.12 A increased from 4.31 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 68 + QB GLU 67 OK 97 100 98 100 2.8-5.2 2.1/2463=95, 971/4.0=76, 2458/2.5=65, ~2457=53...(15) QD1 LEU 68 + HB3 GLN 64 OK 55 67 85 97 2.1-4.6 2499/3.0=74, 2510/276=62, 2485/5.8=48, 2513/3.8=38 QD1 LEU 68 - QB GLU 367 far 17 100 18 - 4.3-7.1 QD1 LEU 68 - HB3 GLN 364 far 2 67 3 - 4.9-9.0 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 7.3-9.7 QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 7.9-11.5 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 19 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 99 1.3-3.1 1767/1.8=79, 2229/3.0=58, 2231/3.0=58, 1776/2250=39...(13) QG2 THR 56 - HB2 GLU 360 far 5 90 5 - 3.2-7.2 HG3 GLN 91 - HB3 GLN 64 far 1 54 3 - 3.9-9.7 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 4.5-10.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.0-10.2 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.1-8.4 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 6.8-9.6 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 7.1-10.4 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.2-9.6 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 7.3-13.2 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 7.5-9.5 QG2 THR 56 - HB3 GLN 364 far 0 60 0 - 8.1-12.3 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 8.2-12.9 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 8.3-14.9 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 9.1-13.8 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.1-13.6 QG2 THR 56 - QB GLU 67 far 0 95 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 1 out of 22 assignments used, quality = 0.67: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-3.0 3.0=100 HA GLN 64 - QB GLU 67 poor 17 100 23 74 2.3-4.3 214/951=40, 2454/2.5=35, 2453/2.5=33 HA PHE 50 - HB3 GLN 64 far 5 54 10 - 2.6-7.5 HA TYR 52 - HB2 GLU 360 far 5 71 8 - 2.3-6.1 HA TYR 52 - HB2 GLU 60 lone 1 71 40 3 1.8-5.4 2071/265=3 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 4.1-8.0 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 4.5-10.4 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.9-6.8 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.6-6.5 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 6.0-8.3 HA PHE 50 - QB GLU 67 far 0 89 0 - 6.2-10.6 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 6.6-8.2 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.9-9.5 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 7.1-10.4 HA GLN 64 - HB3 GLN 364 far 0 67 0 - 7.3-11.5 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.4-8.8 HA PHE 50 - QB GLU 367 far 0 89 0 - 7.5-9.3 HA ALA 63 - QB GLU 367 far 0 76 0 - 7.5-10.0 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 8.3-11.1 HA GLN 64 - QB GLU 367 far 0 100 0 - 8.3-11.4 HA TYR 52 - HB3 GLN 364 far 0 44 0 - 8.4-11.8 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.8-11.6 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 3.2-5.2 268=100, 1.7/2469=94, 2471/1.8=69, ~2473=64...(8) Violated in 2 structures by 0.01 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 1 out of 8 assignments used, quality = 0.95: H GLU 67 + HG3 GLU 67 OK 95 100 95 100 1.9-3.6 951/2.5=89, 950/1.8=81, 3.0/191=66, 5.2=51...(10) QE PHE 47 - HG3 GLU 367 far 2 81 3 - 4.2-7.5 QE PHE 47 - HG3 GLU 67 far 0 81 0 - 4.6-6.5 HZ2 TRP 72 - HG3 GLU 367 far 0 71 0 - 5.1-9.1 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 7.2-9.7 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 7.3-10.4 H GLU 67 - HG3 GLU 367 far 0 100 0 - 7.3-11.4 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 8.1-11.5 Violated in 10 structures by 0.11 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 6 assignments used, quality = 0.97: HE21 GLN 71 + HG3 GLU 67 OK 97 100 98 100 2.1-4.3 270=100, 2473/1.8=63, 1.7/2467=59, ~2471=39...(8) H ALA 43 - HG3 GLU 367 far 0 100 0 - 6.9-10.3 H ALA 42 - HG3 GLU 367 far 0 92 0 - 7.8-10.4 H ALA 43 - HG3 GLU 67 far 0 100 0 - 8.1-10.9 H GLU 85 - HG3 GLU 67 far 0 96 0 - 9.9-12.7 H ALA 42 - HG3 GLU 67 far 0 92 0 - 10.0-13.6 Violated in 1 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.50 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.1-5.3 1.7/2473=94, 2467/1.8=91, ~2469=83, ~270=83...(7) Violated in 2 structures by 0.01 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 2.6-4.0 950=99, 951/2.5=86, 2468/1.8=73, 214/2454=44...(13) QE PHE 47 - HG2 GLU 367 poor 13 65 20 - 3.1-7.2 QE PHE 47 - HG2 GLU 67 far 0 65 0 - 4.7-7.4 HH2 TRP 72 - HG2 GLU 367 far 0 100 0 - 6.1-10.1 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 7.8-11.6 H GLU 67 - HG2 GLU 367 far 0 99 0 - 8.3-12.3 Violated in 1 structures by 0.01 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.82 A increased from 4.06 A): 1 out of 5 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 2.6-4.8 270/1.8=91, 1.7/2471=63, ~2467=58, ~268=58...(7) H ALA 43 - HG2 GLU 367 far 0 99 0 - 8.3-11.4 H ALA 43 - HG2 GLU 67 far 0 99 0 - 8.3-11.8 H ALA 42 - HG2 GLU 367 far 0 97 0 - 9.5-11.9 H ALA 42 - HG2 GLU 67 far 0 97 0 - 9.6-14.4 Violated in 1 structures by 0.00 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.5-2.9 3.0=100 HH2 TRP 72 - HA GLU 367 far 5 100 5 - 3.3-7.2 QE PHE 47 - HA GLU 367 far 2 65 3 - 3.9-6.1 QE PHE 47 - HA GLU 67 far 0 65 0 - 4.7-8.0 QE PHE 47 - HA GLU 360 far 0 54 0 - 6.1-8.2 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 7.1-9.3 H GLU 67 - HA GLU 367 far 0 99 0 - 7.6-11.3 H GLU 67 - HA GLU 60 far 0 88 0 - 8.7-11.1 QE PHE 47 - HA GLU 60 far 0 54 0 - 8.9-10.0 H GLU 67 - HA GLU 360 far 0 88 0 - 9.4-12.8 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 3 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.3-2.2 973/2.5=98, 5.5=85, 3.6/191=82, 2477/1.8=80...(10) H LEU 89 - HG3 GLU 67 far 0 95 0 - 8.6-10.8 H LEU 68 - HG3 GLU 367 far 0 99 0 - 9.3-12.7 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 3 assignments used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 1.0-3.5 973/2.5=80, 217/950=74, 5.5=67, 2476/1.8=63...(9) H LEU 68 - HG2 GLU 367 far 0 83 0 - 8.7-12.7 H LEU 89 - HG2 GLU 67 far 0 71 0 - 8.9-11.8 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 3 assignments used, quality = 0.46: H LEU 65 + HG2 GLU 67 OK 46 90 55 92 3.2-6.1 3.6/2454=81, 6.9/2456=40, 7.7/950=34 HE ARG 44 - HG2 GLU 367 far 10 96 10 - 3.5-7.3 HE ARG 44 - HG2 GLU 67 lone 0 96 23 1 3.3-7.9 Violated in 16 structures by 0.53 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 16 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-2.4 951=100, 950/2.5=42, 2468/2.5=38, 217/4.0=32...(15) QE PHE 47 - QB GLU 367 poor 18 92 20 - 2.4-4.8 QE PHE 47 - HB3 GLN 364 far 1 57 3 - 3.2-5.4 QE PHE 47 - QB GLU 67 far 0 92 0 - 4.0-7.5 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 4.2-8.2 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 4.3-8.2 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 4.9-8.2 H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-7.3 H GLU 67 - QB GLU 367 far 0 100 0 - 6.9-10.6 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 7.3-10.0 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 7.6-10.6 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 7.9-10.5 H GLU 67 - HB3 GLN 364 far 0 67 0 - 8.4-13.3 HH2 TRP 72 - HB3 GLN 364 far 0 58 0 - 8.7-13.5 QE PHE 47 - HB2 GLU 60 far 0 87 0 - 9.1-11.0 HZ2 TRP 72 - HB3 GLN 364 far 0 51 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.36: H GLN 71 + HA GLU 67 OK 36 89 45 90 2.9-4.9 220=76, 5.0/2596=35, 2516/5.4=26, 276/1323=11 H TYR 52 - HA GLU 360 poor 19 49 38 - 1.4-6.0 H GLN 71 - HA GLU 367 far 0 89 0 - 6.0-9.3 H TYR 52 - HA GLU 60 far 0 49 0 - 6.2-9.9 H ARG 74 - HA GLU 67 far 0 71 0 - 6.7-8.9 H ARG 74 - HA GLU 367 far 0 71 0 - 7.0-11.5 Violated in 20 structures by 1.35 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 6 78 8 - 4.4-6.0 H GLN 71 + QB GLU 367 far 0 78 0 - 6.3-9.6 H ARG 74 + QB GLU 367 far 0 83 0 - 7.6-12.0 H ARG 74 + QB GLU 67 far 0 83 0 - 7.9-9.9 H GLN 71 + HB3 GLN 64 far 0 46 0 - 9.2-11.4 Violated in 20 structures by 2.13 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 0 out of 10 assignments used, quality = 0.00: QD ARG 46 - QD2 LEU 68 poor 19 99 23 84 3.3-4.8 2.2/2505=63, 661/668=21, 1580/1582=18, 5.8/2533=16...(6) HB2 PHE 47 - QD2 LEU 68 far 3 68 5 - 3.5-5.8 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 5.2-7.4 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.7-7.6 HB2 PHE 47 - QD2 LEU 368 far 0 68 0 - 6.1-10.1 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 8.0-11.5 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 8.3-11.0 HD2 ARG 70 - QD2 LEU 368 far 0 85 0 - 8.6-11.8 HA LEU 73 - QD2 LEU 368 far 0 96 0 - 8.8-13.2 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.5-11.7 Violated in 20 structures by 0.41 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 4.19 A increased from 3.94 A): 2 out of 7 assignments used, quality = 0.92: HB2 PHE 47 + QD1 LEU 68 OK 88 97 90 100 1.8-4.8 2.4/2511=74, 3.0/2486=68, 1.8/2496=56, ~2508=47...(11) HB2 PHE 50 + QD1 LEU 68 OK 36 100 38 96 2.7-4.8 2.5/2510=78, 1.8/2498=60, 2013=44, 59/2486=14 QD ARG 46 - QD1 LEU 68 poor 20 98 20 - 3.4-6.5 HB2 PHE 47 - QD1 LEU 368 far 0 97 0 - 5.4-9.3 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 6.4-10.5 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 8.6-12.4 HA LEU 73 - QD1 LEU 368 far 0 63 0 - 9.5-13.2 Violated in 1 structures by 0.03 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 4.00 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.91: HA LEU 65 + QD1 LEU 68 OK 91 97 95 98 1.9-3.9 2378=94, 102/306=36, 6.8/2499=19, 6.3/2513=13...(8) HA LEU 89 - QD1 LEU 68 far 0 99 0 - 7.2-11.8 HA LEU 65 - QD1 LEU 368 far 0 97 0 - 7.4-10.6 HA GLN 59 - QD1 LEU 368 far 0 63 0 - 8.4-11.0 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 8.8-10.8 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.96: HA PHE 47 + QD1 LEU 68 OK 96 99 98 100 1.6-3.2 1975=86, 3.7/2511=46, 3.0/2512=43, 2487/2.1=42...(9) HA PHE 47 - QD1 LEU 368 far 0 99 0 - 6.2-10.7 Violated in 1 structures by 0.09 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.81 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.97: HA PHE 47 + QD2 LEU 68 OK 97 100 98 100 3.2-5.1 1975/2.1=91, 3.0/2508=71, 3.0/2533=62, 101/2530=55...(11) HA PHE 47 - QD2 LEU 368 far 0 100 0 - 7.5-10.4 Violated in 6 structures by 0.04 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 2 out of 7 assignments used, quality = 0.81: HG2 GLN 71 + HA LEU 68 OK 74 99 95 79 1.9-4.9 271/2516=52, 2507/809=35, 2452/6.8=16, 2.5/193=14 HA ARG 44 + HA LEU 68 OK 26 85 60 51 3.4-5.3 2497/195=19, 1152/3.0=19, 2507/809=16, ~1811=5...(6) HA ARG 44 - HA LEU 368 far 0 85 0 - 5.0-9.3 QB PRO 40 - HA LEU 368 far 0 78 0 - 6.5-10.4 QB PRO 40 - HA LEU 68 far 0 78 0 - 6.6-10.3 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.0-10.6 HG2 GLN 64 - HA LEU 368 far 0 96 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 6 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 - 4.9-8.4 QD2 LEU 68 - HB3 LEU 368 far 0 100 0 - 7.8-11.2 HG LEU 65 - HB3 LEU 368 far 0 99 0 - 8.7-12.5 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 4 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-2.9 3.1=100 QD1 LEU 68 - HB3 LEU 368 far 0 100 0 - 7.1-10.5 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 5 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 4.8-11.2 HG3 GLU 41 - HB3 LEU 368 far 0 76 0 - 9.1-14.6 HB2 LEU 68 - HB3 LEU 368 far 0 98 0 - 9.5-12.6 HG3 MET 83 - HB3 LEU 68 far 0 78 0 - 10.0-14.5 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 6 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 GLU 41 - HB3 LEU 68 far 2 96 3 - 2.9-11.0 HG LEU 68 - HB3 LEU 368 far 0 100 0 - 8.1-13.6 HB2 GLU 81 - HB3 LEU 68 far 0 68 0 - 9.0-18.0 HB2 GLU 41 - HB3 LEU 368 far 0 96 0 - 9.1-12.6 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 1 out of 8 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 poor 10 92 30 36 3.4-5.8 ~1152=10, ~2497=8, ~1811=6, ~2507=5...(7) HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 4.9-10.3 HB2 ARG 44 - HB2 LEU 368 far 0 92 0 - 5.8-9.4 HG3 ARG 70 - HB2 LEU 368 far 0 97 0 - 9.5-13.8 HB3 LEU 68 - HB2 LEU 368 far 0 100 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 ARG 44 - HA LEU 68 far 2 83 3 - 1.0-7.3 HB2 ARG 44 - HA LEU 368 far 2 83 3 - 3.9-7.6 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.6-8.7 QB ALA 63 - HA LEU 368 far 0 65 0 - 6.4-9.3 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.6-10.0 HB3 LEU 68 - HA LEU 368 far 0 99 0 - 8.7-11.8 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 9.2-13.6 HG3 ARG 70 - HA LEU 368 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 7 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 1.0-4.5 2.4/2511=92, 3.0/2486=86, 2508/2.1=82, 1.8/2484=67...(12) HB2 CYS 49 - QD1 LEU 68 poor 14 60 23 - 4.1-7.0 HD3 ARG 66 - QD1 LEU 368 far 12 93 13 - 4.2-8.8 HB3 PHE 47 - QD1 LEU 368 far 4 89 5 - 4.8-10.5 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 5.4-9.5 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 6.6-10.2 HB2 CYS 49 - QD1 LEU 368 far 0 60 0 - 7.0-10.9 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.50 A increased from 4.76 A): 3 out of 8 assignments used, quality = 0.91: HA ARG 44 + QD1 LEU 68 OK 73 93 85 92 1.9-5.9 1846/2512=51, 1809/2496=33, 1152/3.1=27, 2507/2.1=22...(9) HG2 GLN 64 + QD1 LEU 68 OK 51 99 53 99 3.7-5.9 1.8/2499=94, 907/2513=45, 6.8/2485=44, 3.0/2464=28 HG2 GLN 71 + QD1 LEU 68 OK 33 95 43 81 4.7-7.2 2488/195=55, 2507/2.1=49, 2452/7.9=19 HG2 GLN 64 - QD1 LEU 368 far 7 99 8 - 5.5-10.4 HA ARG 44 - QD1 LEU 368 far 5 93 5 - 4.8-9.6 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 6.8-10.6 QB PRO 40 - QD1 LEU 368 far 0 89 0 - 7.8-10.9 HG2 GLN 71 - QD1 LEU 368 far 0 95 0 - 9.9-13.1 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 6 assignments used, quality = 0.24: HB3 PHE 50 + QD1 LEU 68 OK 24 100 25 97 2.8-6.2 2.5/2510=92, 1.8/2013=63 HD3 ARG 44 - QD1 LEU 68 far 17 99 18 - 3.4-6.9 HD3 ARG 44 - QD1 LEU 368 far 7 99 8 - 4.4-10.0 HB2 CYS 69 - QD1 LEU 68 far 0 95 0 - 5.2-6.7 HB3 PHE 50 - QD1 LEU 368 far 0 100 0 - 5.9-9.5 HB2 CYS 69 - QD1 LEU 368 far 0 95 0 - 6.7-9.2 Violated in 20 structures by 1.63 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 1 out of 7 assignments used, quality = 0.32: HG3 GLN 64 + QD1 LEU 68 OK 32 90 50 71 3.2-5.3 6.8/2485=32, 2351/2513=30, 3.0/2464=22, 1.8/2497=20 HG3 GLN 64 - QD1 LEU 368 far 2 90 3 - 4.8-10.6 QB GLU 90 - QD1 LEU 68 far 2 65 3 - 3.7-9.6 HB3 CYS 69 - QD1 LEU 68 far 0 97 0 - 5.1-6.8 HB3 CYS 69 - QD1 LEU 368 far 0 97 0 - 5.9-9.1 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 6.7-10.8 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 7.4-11.0 Violated in 18 structures by 1.62 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-2.9 3.1=100 HG3 GLU 41 - QD1 LEU 68 far 2 76 3 - 3.7-11.2 HG3 GLU 41 - QD1 LEU 368 far 0 76 0 - 7.4-12.3 HB2 LEU 68 - QD1 LEU 368 far 0 98 0 - 7.7-10.7 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 8.5-10.6 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 7 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 41 - QD1 LEU 68 far 0 96 0 - 3.7-10.8 HB2 GLU 41 - QD1 LEU 368 far 0 96 0 - 7.5-10.8 HG LEU 68 - QD1 LEU 368 far 0 100 0 - 8.5-11.5 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 8.6-13.4 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 8.7-16.1 HG3 GLN 101 - QD1 LEU 68 far 0 95 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-2.9 3.1=100 QB ALA 63 - QD1 LEU 368 poor 18 65 28 - 2.3-6.2 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 4.0-6.9 HB2 ARG 44 - QD1 LEU 368 far 0 83 0 - 4.3-8.8 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.6-6.8 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 6.1-10.1 HB3 LEU 68 - QD1 LEU 368 far 0 99 0 - 7.1-10.5 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 9 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.0-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 68 far 2 92 3 - 2.3-7.0 HB2 ARG 44 - QD2 LEU 368 far 2 92 3 - 3.3-7.4 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.9-9.4 HB3 LEU 68 - QD2 LEU 368 far 0 100 0 - 7.8-11.2 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.1-12.7 HG3 ARG 70 - QD2 LEU 368 far 0 97 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 0 out of 13 assignments used, quality = 0.00: QB ALA 43 - QD2 LEU 68 poor 19 87 30 74 2.3-4.8 2.1/1582=44, 1633=29, 1653/2532=14, 9.0/2505=8...(8) QG ARG 48 - QD2 LEU 368 poor 13 65 20 - 1.8-5.9 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 4.8-9.4 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 4.9-9.2 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 5.0-10.1 QG ARG 66 - QD2 LEU 368 far 0 100 0 - 5.2-7.9 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 5.8-6.9 QB ALA 43 - QD2 LEU 368 far 0 87 0 - 6.8-9.9 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 7.4-10.1 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.9-10.5 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 9.8-11.8 Violated in 20 structures by 0.91 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 3.48 A increased from 2.93 A): 1 out of 7 assignments used, quality = 0.64: QB ARG 46 + QD2 LEU 68 OK 64 71 98 93 1.8-3.5 2.2/2483=67, 4.0/2533=26, 3.4/2532=26, 1584/1582=23...(8) HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 5.7-7.9 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.8-7.1 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 7.6-11.2 QB ARG 70 - QD2 LEU 368 far 0 60 0 - 8.6-10.1 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.0-12.6 HB3 GLU 81 - QD2 LEU 68 far 0 97 0 - 9.5-16.0 Violated in 6 structures by 0.04 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 12 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.1 3.1=100 HB3 GLN 64 - QD2 LEU 68 far 10 68 15 - 2.0-5.3 QB GLN 71 - QD2 LEU 68 far 0 68 0 - 3.6-5.2 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 5.0-11.7 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 5.4-11.1 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 6.2-12.0 HB3 GLN 64 - QD2 LEU 368 far 0 68 0 - 7.2-11.3 HB2 LEU 68 - QD2 LEU 368 far 0 100 0 - 7.7-11.3 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 7.8-13.2 QB GLN 71 - QD2 LEU 368 far 0 68 0 - 9.1-13.1 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 9.8-12.4 HB VAL 77 - QD2 LEU 68 far 0 71 0 - 9.8-15.3 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): 2 out of 5 assignments used, quality = 0.97: HG2 GLN 71 + QD2 LEU 68 OK 95 100 98 97 3.1-5.3 3.5/281=70, 3.5/282=65, 2488/809=55, 2452/2451=30 HA ARG 44 + QD2 LEU 68 OK 42 60 73 98 2.9-5.0 4.8/2504=69, 5.4/1582=53, 6.9/2532=32, 2497/2.1=27...(11) HG2 GLN 64 - QD2 LEU 68 far 10 78 13 - 4.6-7.5 HA ARG 44 - QD2 LEU 368 far 6 60 10 - 4.2-9.0 HG2 GLN 64 - QD2 LEU 368 far 0 78 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 9 assignments used, quality = 0.49: HB3 PHE 47 + QD2 LEU 68 OK 49 65 75 100 2.7-4.4 2496/2.1=59, 3.0/2487=57, 2.4/2530=57, ~306=54...(16) HD2 ARG 66 - QD2 LEU 68 far 2 65 3 - 4.4-8.7 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 5.3-9.7 HB3 PHE 47 - QD2 LEU 368 far 0 65 0 - 5.6-9.5 HD3 ARG 66 - QD2 LEU 368 far 0 73 0 - 5.6-9.9 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 5.9-8.2 HD2 ARG 66 - QD2 LEU 368 far 0 65 0 - 6.1-10.2 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 7.2-10.8 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 0 out of 7 assignments used, quality = 0.00: H PHE 50 + QD1 LEU 68 far 6 83 8 - 4.2-6.2 H PHE 50 + QD1 LEU 368 far 0 83 0 - 5.4-9.4 QD PHE 92 + QD1 LEU 68 far 0 100 0 - 7.2-10.2 QD PHE 92 + QD1 LEU 368 far 0 100 0 - 9.3-12.3 HZ PHE 92 + QD1 LEU 68 far 0 76 0 - 9.7-14.0 H LEU 96 + QD1 LEU 68 far 0 83 0 - 9.9-12.4 HE22 GLN 59 + QD1 LEU 368 far 0 100 0 - 9.9-13.7 Violated in 20 structures by 1.15 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 50 - QD1 LEU 68 poor 14 100 23 63 2.5-5.5 2.5/2498=40, 2.5/2013=29, 276/2464=8, 80/2513=5 QD PHE 50 - QD1 LEU 368 far 0 100 0 - 6.7-9.7 HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.4-11.6 HD2 HIS 51 - QD1 LEU 368 far 0 87 0 - 9.4-14.8 Violated in 20 structures by 1.61 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 5 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.7-3.3 306=51, 3.7/2486=50, 2.4/2496=43, 2.4/2484=42...(15) QD PHE 47 - QD1 LEU 368 far 8 65 13 - 3.0-8.1 QE PHE 50 - QD1 LEU 68 far 4 83 5 - 3.2-6.8 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 6.2-11.2 HE21 GLN 105 - QD1 LEU 68 far 0 93 0 - 8.4-15.3 Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 99 1.8-4.0 3.0/2486=80, 4.6/2511=56, 675/2496=51, ~2487=42...(8) HE21 GLN 64 - QD1 LEU 68 far 10 99 10 - 4.5-6.9 H PHE 47 - QD1 LEU 368 far 0 99 0 - 6.1-10.0 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 6.1-11.0 Violated in 0 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 2 out of 7 assignments used, quality = 0.66: H GLN 64 + QD1 LEU 68 OK 56 97 63 92 4.4-5.8 2351/2499=65, 6.3/2485=49, 3.8/2464=24, 80/2510=23 H LEU 45 + QD1 LEU 68 OK 23 99 30 78 4.2-7.0 7.4/2512=35, 3.6/2497=30, 8.6/2486=26, 8.9/2496=23 H GLN 64 - QD1 LEU 368 far 7 97 8 - 5.2-8.7 H LEU 45 - QD1 LEU 368 far 0 99 0 - 6.0-10.6 H LEU 62 - QD1 LEU 68 far 0 100 0 - 6.5-8.6 H LEU 93 - QD1 LEU 68 far 0 92 0 - 6.8-11.0 H LEU 62 - QD1 LEU 368 far 0 100 0 - 7.3-11.3 Violated in 5 structures by 0.03 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 1.7-3.9 971=93, 970/2.1=82, 2528/2.1=72, 2.9/195=69...(13) H LEU 89 - QD1 LEU 68 far 0 85 0 - 6.4-10.6 H LEU 68 - QD1 LEU 368 far 0 93 0 - 7.1-10.0 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.56 A increased from 4.05 A): 1 out of 5 assignments used, quality = 0.91: H CYS 69 + QD1 LEU 68 OK 91 98 93 100 3.6-4.9 4.7=90, 987/3.1=75, 959/971=72, 2535/2.1=69...(14) H CYS 69 - QD1 LEU 368 far 0 98 0 - 6.9-10.0 H GLU 60 - QD1 LEU 368 far 0 85 0 - 7.8-11.4 H GLU 60 - QD1 LEU 68 far 0 85 0 - 8.0-10.0 H GLY 39 - QD1 LEU 68 far 0 85 0 - 9.6-13.2 Violated in 4 structures by 0.09 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 = 0.90: H GLN 71 + HA LEU 68 OK 90 100 100 90 3.4-4.7 271/2488=52, 220/5.4=49, 222/6.9=36, 276/8.0=24 Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.5-2.9 2.9=100 H LEU 89 - HA LEU 68 far 0 95 0 - 8.9-13.1 H LEU 68 - HA LEU 368 far 0 99 0 - 9.2-11.2 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 3 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 2.9-3.6 3.6=100 H CYS 69 - HA LEU 368 far 0 100 0 - 8.7-11.9 H GLY 39 - HA LEU 68 far 0 99 0 - 9.9-12.9 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 2 assignments used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.5-4.3 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=59...(15) QD PHE 47 - HB2 LEU 368 far 0 100 0 - 5.4-8.5 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 7 assignments used, quality = 0.92: QE PHE 47 + HB2 LEU 68 OK 83 97 85 100 1.5-5.9 2.2/301=98, 2524/1.8=81, ~2523=72, ~306=65...(12) H GLU 67 + HB2 LEU 68 OK 53 60 90 99 3.7-5.9 217/3.7=54, ~2463=48, 2531/3.1=46, 7.2=45...(12) QE PHE 47 - HB2 LEU 368 far 15 97 15 - 4.4-7.7 HZ2 TRP 72 - HB2 LEU 368 far 7 99 8 - 5.6-8.8 HZ2 TRP 72 - HB2 LEU 68 far 5 99 5 - 4.8-8.9 H GLU 67 - HB2 LEU 368 far 3 60 5 - 5.2-8.2 H TRP 72 - HB2 LEU 68 far 0 95 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.2-3.6 3.7=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 6.5-12.3 H LEU 68 - HB2 LEU 368 far 0 99 0 - 7.7-11.0 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 2 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.2-4.0 4.1=100 H CYS 69 - HB2 LEU 368 far 0 100 0 - 8.3-11.7 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + HB3 LEU 68 OK 95 100 95 100 1.6-3.2 301/1.8=93, 306/3.1=79, 2.2/2524=57, 2530/3.1=56...(14) QD PHE 47 - HB3 LEU 368 far 0 100 0 - 6.6-9.9 Violated in 6 structures by 0.08 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.50 A increased from 5.12 A): 1 out of 5 assignments used, quality = 0.84: QE PHE 47 + HB3 LEU 68 OK 84 90 93 100 3.1-5.3 2.2/2523=91, ~301=81, ~2519=70, ~306=65...(14) HZ2 TRP 72 - HB3 LEU 68 far 2 96 3 - 4.0-9.2 QE PHE 47 - HB3 LEU 368 far 2 90 3 - 5.6-9.1 H TRP 72 - HB3 LEU 68 far 0 99 0 - 6.1-8.3 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 6.3-9.6 Violated in 9 structures by 0.11 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.3-3.6 3.7=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 6.8-11.9 H LEU 68 - HB3 LEU 368 far 0 93 0 - 6.9-9.9 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 2 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 1.8-3.3 4.1=100 H CYS 69 - HB3 LEU 368 far 0 100 0 - 8.0-10.9 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 2 out of 9 assignments used, quality = 0.42: H GLU 67 + HG LEU 68 OK 27 99 28 99 3.9-7.0 217/2528=80, ~2463=57, 956/2.1=44, 951/7.5=35...(10) QE PHE 47 + HG LEU 68 OK 21 83 25 100 3.9-7.2 ~306=75, ~2511=74, ~301=61, ~2530=59...(13) QE PHE 47 - HG LEU 368 far 4 83 5 - 5.0-9.9 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 6.1-11.1 HZ2 TRP 72 - HG LEU 368 far 0 74 0 - 6.6-11.2 H GLU 67 - HG LEU 368 far 0 99 0 - 6.6-9.7 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 7.0-11.3 HH2 TRP 72 - HG LEU 368 far 0 96 0 - 8.3-11.7 QE PHE 47 - QG PRO 38 far 0 85 0 - 9.5-12.4 Violated in 8 structures by 0.11 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.28 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 1.7-4.5 2534/2.1=81, 2514/2.1=72, 5.0=64, ~809=49...(10) H LEU 68 - HG LEU 368 far 0 83 0 - 8.4-11.8 H LEU 89 - HG LEU 68 far 0 71 0 - 8.9-13.4 H LEU 68 - QG PRO 38 far 0 85 0 - 9.8-15.6 Violated in 1 structures by 0.01 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.69: H GLY 39 + QG PRO 38 OK 69 85 85 96 1.9-4.3 640/2.0=67, 4.8=55, 646/1526=29, ~1503=22...(8) H CYS 69 - HG LEU 68 far 10 97 10 - 3.6-5.4 H CYS 69 - HG LEU 368 far 0 97 0 - 8.6-12.8 H CYS 69 - QG PRO 38 far 0 98 0 - 9.9-15.0 Violated in 6 structures by 0.11 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.2-5.1 306/2.1=98, 2.4/2508=85, 301/3.1=84, 2523/3.1=73...(20) QD PHE 47 - QD2 LEU 368 far 15 100 15 - 4.6-7.1 Violated in 3 structures by 0.02 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 5.50 A increased from 4.46 A): 2 out of 8 assignments used, quality = 0.80: H GLU 67 + QD2 LEU 68 OK 70 76 93 100 4.2-5.1 3.3/2463=87, 4.6/970=77, 5.8/809=66, 5.2/2457=55...(13) QE PHE 47 + QD2 LEU 68 OK 32 100 33 100 2.7-6.6 2.2/2530=85, ~306=80, ~2511=78, 4.4/2508=69...(18) QE PHE 47 - QD2 LEU 368 far 12 100 13 - 5.1-7.5 HZ2 TRP 72 - QD2 LEU 368 far 0 100 0 - 5.9-9.8 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 5.9-9.7 H TRP 72 - QD2 LEU 68 far 0 85 0 - 6.2-8.1 H GLU 67 - QD2 LEU 368 far 0 76 0 - 7.0-9.2 H TRP 72 - QD2 LEU 368 far 0 85 0 - 9.2-12.8 Violated in 1 structures by 0.00 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.30 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.84: H ARG 46 + QD2 LEU 68 OK 84 89 95 100 2.7-5.5 3.4/2505=90, 668=80, 661/2483=76, 397/2533=61...(10) H ARG 46 - QD2 LEU 368 far 0 89 0 - 6.8-10.9 H LEU 87 - QD2 LEU 68 far 0 98 0 - 7.4-12.0 H LEU 87 - QD2 LEU 368 far 0 98 0 - 10.0-13.3 Violated in 2 structures by 0.02 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 5.03 A increased from 4.73 A): 1 out of 5 assignments used, quality = 0.88: H PHE 47 + QD2 LEU 68 OK 88 90 98 100 2.1-5.0 4.0/2505=77, 3.0/2487=71, 4.1/2508=63, ~2486=59...(12) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 5.5-8.6 H PHE 47 - QD2 LEU 368 far 0 90 0 - 6.5-9.8 H ALA 95 - QD2 LEU 68 far 0 83 0 - 8.4-12.8 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.6-3.1 970=85, 2.9/809=75, 971/2.1=62, 2528/2.1=60...(11) H LEU 89 - QD2 LEU 68 far 0 73 0 - 8.0-11.7 H LEU 68 - QD2 LEU 368 far 0 85 0 - 8.6-10.9 Violated in 3 structures by 0.02 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.55 A increased from 3.83 A): 1 out of 6 assignments used, quality = 0.77: H CYS 69 + QD2 LEU 68 OK 77 83 93 100 3.9-4.5 4.7=89, 3.6/809=82, 2515/2.1=69, 959/970=68...(16) HE ARG 44 - QD2 LEU 368 far 4 73 5 - 3.4-8.5 H LEU 65 - QD2 LEU 68 far 2 83 3 - 4.7-6.9 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 4.9-7.3 H CYS 69 - QD2 LEU 368 far 0 83 0 - 7.7-11.0 H LEU 65 - QD2 LEU 368 far 0 83 0 - 8.5-10.9 Violated in 7 structures by 0.13 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 47 + HA CYS 69 poor 18 65 28 - 3.2-6.6 HB2 TRP 72 + HA CYS 69 far 14 81 18 - 4.2-6.5 HB2 PHE 47 + HA CYS 369 far 0 65 0 - 7.4-12.0 HB2 TRP 72 + HA CYS 369 far 0 81 0 - 8.7-10.8 Violated in 18 structures by 0.82 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.28: HD1 TRP 72 + HA CYS 69 OK 28 63 48 93 2.7-6.4 3.9/2637=43, 5.1/123=40, 3.9/2638=37, 5.4/247=35...(9) HD1 TRP 72 - HA CYS 369 far 0 63 0 - 6.3-9.0 Violated in 13 structures by 0.67 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.87 A increased from 4.33 A): 4 out of 8 assignments used, quality = 1.00: H TRP 72 + HA CYS 69 OK 94 95 100 100 3.6-4.9 247=94, 228/2637=52, 5.4/2537=44, 3.9/2638=43...(9) HZ2 TRP 72 + HA CYS 69 OK 76 99 78 99 1.6-5.5 5.0/123=49, 5.0/2537=49, 4.3/213=46, 188/3.0=43...(14) QE PHE 47 + HA CYS 69 OK 53 97 55 100 3.8-5.9 311/3.0=64, 91/2.9=56, ~200=50, ~2547=44...(13) HZ2 TRP 72 + HA CYS 369 OK 29 99 48 60 3.8-6.9 138/8.1=21, 186/3.0=16, 188/3.0=14, ~200=7...(10) H GLU 67 - HA CYS 369 poor 15 60 25 - 3.6-6.9 H GLU 67 - HA CYS 69 far 0 60 0 - 5.3-6.9 QE PHE 47 - HA CYS 369 far 0 97 0 - 7.1-9.7 H TRP 72 - HA CYS 369 far 0 95 0 - 9.2-10.9 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 5 assignments used, quality = 0.87: H ARG 70 + HA CYS 69 OK 78 78 100 100 3.3-3.6 3.5=100 H LEU 73 + HA CYS 69 OK 39 99 40 98 3.8-5.2 4.0/2555=56, 315/247=50, 750/2637=37, 319/5.3=37...(9) H ARG 70 - HA CYS 369 far 0 78 0 - 5.3-7.3 H GLU 41 - HA CYS 69 far 0 81 0 - 5.8-8.6 H LEU 73 - HA CYS 369 far 0 99 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.6-2.9 2.9=100 H CYS 69 - HA CYS 369 far 0 97 0 - 5.4-9.1 H LEU 65 - HA CYS 369 far 0 57 0 - 6.8-10.0 H LEU 65 - HA CYS 69 far 0 57 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 1 out of 9 assignments used, quality = 0.63: HA ARG 66 + HB3 CYS 69 OK 63 99 70 90 2.2-4.5 8234/8232=53, 2546/1.8=53, 8158/4.0=26, 2431/2560=19...(7) HA ARG 66 - HB3 CYS 369 lone 4 99 33 11 3.5-5.9 2546/1.8=4, 2438/311=4 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.2-13.5 HA LEU 62 - HB3 CYS 369 far 0 71 0 - 7.2-11.2 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 7.3-10.3 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 7.5-11.4 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 7.5-10.2 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 8.7-12.0 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.50 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.78: QD PHE 47 + HB3 CYS 69 OK 78 92 85 100 3.6-5.5 2547/1.8=90, 2.2/311=82, 97/2544=59, 301/6.0=50...(12) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 6.1-8.7 Violated in 10 structures by 0.24 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 1.5-3.0 4.7=94, 2551/1.8=80, 194/986=68, 991/2559=38...(12) H ARG 70 - HB3 CYS 369 far 12 100 13 - 4.2-6.6 H GLU 41 - HB3 CYS 69 far 0 99 0 - 7.4-10.9 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 2.1-3.5 986=99, 984/1.8=78, 194/2544=41, 987/6.0=26...(10) H CYS 69 - HB3 CYS 369 far 5 100 5 - 4.0-7.8 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.50 A increased from 4.89 A): 1 out of 8 assignments used, quality = 0.91: HA ARG 66 + HB2 CYS 69 OK 91 99 93 99 2.0-5.5 2541/1.8=91, 2429/2561=46, 8158/4.0=35, 2431/2563=24...(9) HA ARG 66 - HB2 CYS 369 lone 7 99 43 16 3.7-6.4 2541/1.8=5, 2438/312=3, 2438/200=3, 2431/2563=2 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.3-10.5 HA LEU 62 - HB2 CYS 369 far 0 71 0 - 6.5-10.6 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.6-11.0 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.2-10.8 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 7.8-13.7 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.47: QD PHE 47 + HB2 CYS 69 OK 47 99 48 100 1.9-5.6 2542/1.8=66, ~311=57, 97/2551=55, 200/2552=48...(15) QD PHE 47 - HB2 CYS 369 far 2 99 3 - 5.2-8.7 Violated in 20 structures by 1.32 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 8 assignments used, quality = 0.98: HH2 TRP 72 + HB3 CYS 69 OK 86 96 98 93 1.8-4.5 200/1.8=45, ~213=37, 195/2544=34, 2.5/188=29...(11) QE PHE 47 + HB3 CYS 69 OK 72 89 83 99 3.6-5.4 311=70, 2.2/2542=56, ~2547=50, 91/986=42...(12) HZ2 TRP 72 + HB3 CYS 69 OK 59 81 90 82 2.0-5.2 186/1.8=31, 188=31, ~200=31, ~2550=17...(9) HZ2 TRP 72 - HB3 CYS 369 poor 18 81 48 47 1.9-5.5 186/1.8=15, 188=10, ~200=8, 199/986=6...(8) HH2 TRP 72 - HB3 CYS 369 poor 17 96 45 38 2.9-6.5 200/1.8=12, ~186=12, 2.5/188=10, ~2538=4...(6) H GLU 67 - HB3 CYS 69 far 12 100 13 - 4.2-6.7 H GLU 67 - HB3 CYS 369 lone 2 100 30 6 2.2-6.2 3.6/2541=3, 949/3.0=1 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 5.7-8.5 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 6 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + HB2 CYS 69 OK 88 96 95 97 1.8-4.8 200=56, ~213=37, 195/2551=36, 2.5/186=35...(12) QE PHE 47 + HB2 CYS 69 OK 48 89 55 99 2.1-5.6 2.2/2547=69, 311/1.8=65, ~2542=44, 312=41...(15) HZ2 TRP 72 + HB2 CYS 69 OK 47 81 65 90 2.6-6.5 2.5/200=42, 188/1.8=39, 186=32, ~2549=18...(10) H GLU 67 + HB2 CYS 69 OK 36 100 40 89 4.0-6.8 3.6/2546=44, 199/2552=37, 217/6.6=34, 951/8.9=16...(10) HH2 TRP 72 + HB2 CYS 369 OK 23 96 48 50 2.8-6.4 2.5/186=17, 200=15, ~188=11, 2549/1.8=5...(9) HZ2 TRP 72 + HB2 CYS 369 OK 21 81 50 51 1.6-4.8 186=16, 188/1.8=13, 2.5/200=12, 2.8/253=7...(9) H GLU 67 - HB2 CYS 369 lone 2 100 35 7 3.3-6.3 3.6/2546=3, 949/3.0=1 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 5.4-8.8 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 6 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 1.3-3.0 4.7=84, 2544/1.8=72, 194/4.0=60, 991/2564=34...(12) H LEU 73 - HB2 CYS 69 poor 14 63 23 - 4.2-6.6 H ARG 70 - HB2 CYS 369 far 5 100 5 - 4.2-8.1 H LEU 73 - HB2 CYS 369 far 0 63 0 - 6.0-9.8 H GLU 41 - HB2 CYS 69 far 0 100 0 - 6.6-10.4 H GLU 41 - HB2 CYS 369 far 0 100 0 - 9.9-12.9 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 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.6 4.0=92, 986/1.8=85, 194/2551=43, 987/6.0=26...(11) H CYS 69 - HB2 CYS 369 far 0 100 0 - 4.3-8.8 Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 5.29 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.97: HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 2.7-5.2 2637=94, 3.9/2537=71, 228/247=71, 124/123=71...(10) HB3 TRP 72 - HA CYS 369 far 0 97 0 - 8.4-10.9 Violated in 4 structures by 0.01 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.50 A increased from 5.30 A): 2 out of 4 assignments used, quality = 0.77: ?HB3 LEU 73 + HA CYS 69 OK 63 99 80 80 3.2-5.8 992/3.5=47, 2561/3.0=45, 2557/3.0=29 QG2 VAL 88 + HA CYS 69 OK 37 100 38 99 3.7-7.5 8232/3.0=95, 2561/3.0=49, 992/3.5=30, 6.6/2556=19...(7) QG2 VAL 88 - HA CYS 369 far 0 100 0 - 6.0-8.1 Violated in 1 structures by 0.01 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 1 out of 4 assignments used, quality = 0.22: ?HB3 LEU 73 + HA CYS 69 OK 22 100 23 99 3.2-5.8 2562/3.0=80, 2564/3.0=79, 208/123=56, 991/3.5=53...(8) QG1 VAL 88 - HA CYS 69 far 0 68 0 - 6.4-8.9 QG1 VAL 88 - HA CYS 369 far 0 68 0 - 7.9-10.4 Violated in 14 structures by 0.43 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 5.50 A increased from 4.89 A): 2 out of 9 assignments used, quality = 0.93: QD1 LEU 87 + HA CYS 69 OK 75 81 95 98 2.9-5.8 2560/3.0=51, 2563/3.0=49, 990/3.5=45, 3094/123=31...(15) ?HB3 LEU 73 + HA CYS 69 OK 73 96 80 95 3.2-5.8 209/123=67, 2636/2638=39, 216/213=34, 2634/2637=30...(8) QD1 LEU 87 - HA CYS 369 far 14 81 18 - 4.3-8.4 QD1 LEU 84 - HA CYS 69 far 10 81 13 - 4.2-7.6 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 5.9-9.4 QD1 LEU 84 - HA CYS 369 far 0 81 0 - 6.1-10.4 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 6.5-10.8 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.60: QG2 VAL 88 + HB3 CYS 69 OK 49 100 50 98 2.4-5.2 8232=71, 1121/1116=53, 8234/2541=48, 2561/1.8=43...(9) ?HB3 LEU 73 + HB3 CYS 69 OK 21 99 28 76 3.2-5.8 2561/1.8=43, 2554/3.0=41, 992/2544=29 QG2 VAL 88 - HB3 CYS 369 far 2 100 3 - 4.3-6.0 Violated in 1 structures by 0.03 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.30: ?HB3 LEU 73 + HB3 CYS 69 OK 30 100 30 100 3.2-5.8 2564/1.8=94, 2555/3.0=89, 991/2544=54, 1904/6.0=16...(6) Violated in 14 structures by 0.55 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 10 assignments used, quality = 0.95: QD1 LEU 87 + HB3 CYS 69 OK 93 100 98 96 1.2-4.1 2563/1.8=59, 3098/1116=47, 990/2544=33, 6.6/8232=22...(13) ?HB3 LEU 73 + HB3 CYS 69 OK 20 95 45 47 3.2-5.8 2556/3.0=30, 2563/1.8=18, 205/2549=7 QD1 LEU 84 - HB3 CYS 69 far 12 100 13 - 3.4-6.6 QD1 LEU 87 - HB3 CYS 369 lone 4 100 40 11 2.6-6.6 2563/1.8=5, 3095/188=2, 205/2549=2, 2431/2541=1 QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 5.0-8.0 QD1 LEU 84 - HB3 CYS 369 far 0 100 0 - 5.2-8.6 QD1 LEU 65 - HB3 CYS 369 far 0 97 0 - 5.6-8.7 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 7.7-11.5 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.9-10.2 Violated in 1 structures by 0.01 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 2 out of 4 assignments used, quality = 0.46: QG2 VAL 88 + HB2 CYS 69 OK 29 100 30 96 3.5-6.3 8232/1.8=87, 2429/2546=34, 316/312=18, 6.6/2563=17...(9) ?HB3 LEU 73 + HB2 CYS 69 OK 24 99 35 69 3.3-5.6 2554/3.0=40, 992/2551=29, 2557/1.8=28 ?HB3 LEU 73 - HB2 CYS 369 far 10 99 10 - 4.1-8.9 QG2 VAL 88 - HB2 CYS 369 far 2 100 3 - 4.0-6.3 Violated in 2 structures by 0.01 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.30: ?HB3 LEU 73 + HB3 CYS 69 OK 30 100 30 100 3.2-5.8 2564/1.8=95, 2555/3.0=90, 991/2544=53, 1904/6.0=12...(6) QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 4.9-6.9 QG1 VAL 88 - HB3 CYS 369 far 0 68 0 - 5.8-8.2 Violated in 14 structures by 0.55 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 10 assignments used, quality = 0.91: QD1 LEU 87 + HB2 CYS 69 OK 88 100 95 93 1.5-4.6 2560/1.8=62, 990/2551=35, 2556/3.0=19, 2431/2546=17...(13) ?HB3 LEU 73 + HB2 CYS 69 OK 22 95 48 49 3.3-5.6 2556/3.0=30, 2560/1.8=16, 205/200=12 ?HB3 LEU 73 - HB2 CYS 369 poor 19 95 20 - 4.1-8.9 QD1 LEU 84 - HB2 CYS 69 far 15 100 15 - 2.0-6.4 QD1 LEU 65 - HB2 CYS 69 far 10 97 10 - 4.1-8.4 QD1 LEU 87 - HB2 CYS 369 lone 7 100 43 17 2.1-6.3 3095/200=5, 205/200=4, 2560/1.8=3, 3095/186=3...(6) QD1 LEU 84 - HB2 CYS 369 far 2 100 3 - 4.7-9.3 QD1 LEU 65 - HB2 CYS 369 far 2 97 3 - 4.8-9.3 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 8.5-11.6 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.42: ?HB3 LEU 73 + HB2 CYS 69 OK 42 100 43 100 3.3-5.6 2562/1.8=95, 2555/3.0=90, 991/2551=55, 1904/6.0=12...(6) ?HB3 LEU 73 - HB2 CYS 369 far 17 100 18 - 4.1-8.9 QG1 VAL 88 - HB2 CYS 369 far 0 68 0 - 5.9-8.6 QG1 VAL 88 - HB2 CYS 69 far 0 68 0 - 5.9-7.9 Violated in 9 structures by 0.22 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 2.1-4.1 5.2=100 HA ARG 70 - HD3 ARG 370 far 0 99 0 - 6.8-9.4 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 11 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HD3 ARG 370 far 0 68 0 - 3.8-7.8 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 5.1-11.8 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 5.4-9.1 QB ALA 63 - HD3 ARG 370 far 0 81 0 - 6.3-10.1 HB3 LEU 68 - HD3 ARG 370 far 0 95 0 - 8.1-12.9 HG3 ARG 70 - HD3 ARG 370 far 0 100 0 - 8.2-10.8 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.6-11.6 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 9.7-12.6 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 12 assignments used, quality = 0.73: QD1 LEU 84 + HD3 ARG 70 OK 49 100 50 98 2.6-4.3 2996/5.2=52, 2574/3.0=44, 2573/3.2=43, 2572/3.0=39...(12) QD1 LEU 87 + HD3 ARG 70 OK 46 100 50 93 1.1-3.4 2572/3.0=37, 2574/3.0=37, 2570/1.8=36, 990/2597=30...(9) ?HB3 LEU 73 - HD3 ARG 70 far 14 95 15 - 4.1-6.9 ?HB3 LEU 73 - HD3 ARG 370 far 10 95 10 - 4.6-8.7 QD1 LEU 87 - HD3 ARG 370 far 7 100 8 - 3.9-8.0 QD1 LEU 84 - HD3 ARG 370 far 5 100 5 - 4.7-8.3 QD1 LEU 65 - HD3 ARG 70 far 5 97 5 - 4.8-8.0 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 6.4-9.8 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 7.5-9.4 QD2 LEU 45 - HD3 ARG 370 far 0 93 0 - 8.3-11.8 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 9.1-12.7 QD2 LEU 45 - HD3 ARG 70 far 0 93 0 - 9.5-15.0 Violated in 20 structures by 2.31 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 2 out of 15 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 70 OK 25 97 38 69 1.7-4.8 2.3/2567=20, 3117/2567=15, ~2570=14, ~2574=13...(10) QB LEU 84 - HD3 ARG 370 far 0 97 0 - 4.0-7.4 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 4.9-9.2 QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.7-8.3 HB2 LEU 45 - HD3 ARG 370 far 0 97 0 - 6.9-11.8 QE MET 83 - HD3 ARG 370 far 0 63 0 - 7.0-11.4 HB2 LEU 62 - HD3 ARG 370 far 0 99 0 - 7.5-13.6 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 7.7-11.2 HG2 ARG 70 - HD3 ARG 370 far 0 100 0 - 7.7-11.4 HG LEU 89 - HD3 ARG 70 far 0 93 0 - 7.8-11.6 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 8.6-14.5 HB2 LEU 45 - HD3 ARG 70 far 0 97 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.8 3.2=100 QB GLU 76 - HD3 ARG 370 far 5 99 5 - 3.2-11.7 QG PRO 75 - HD3 ARG 70 far 0 100 0 - 5.1-8.3 QG PRO 75 - HD3 ARG 370 far 0 100 0 - 5.2-11.5 QB ARG 70 - HD3 ARG 370 far 0 100 0 - 5.9-8.8 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 7.5-10.6 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 2 out of 10 assignments used, quality = 0.73: QD1 LEU 84 + HD2 ARG 70 OK 49 100 50 99 2.0-4.5 2996/214=71, 2574/3.0=43, 2573/3.2=41, 2567/1.8=38...(14) QD1 LEU 87 + HD2 ARG 70 OK 47 100 50 93 1.2-3.3 2567/1.8=36, 2572/3.0=36, 2574/3.0=35, 990/2599=29...(11) ?HB3 LEU 73 - HD2 ARG 70 poor 10 95 23 46 3.3-7.1 1003/2606=21, 205/2601=19, 2556/8.0=11, 1932/1783=4 QD1 LEU 84 - HD2 ARG 370 far 2 100 3 - 4.1-7.9 QD1 LEU 65 - HD2 ARG 70 far 2 97 3 - 4.4-8.5 ?HB3 LEU 73 - HD2 ARG 370 far 2 95 3 - 4.6-8.4 QD1 LEU 87 - HD2 ARG 370 far 0 100 0 - 4.9-8.3 QD1 LEU 65 - HD2 ARG 370 far 0 97 0 - 6.9-10.1 QD2 LEU 45 - HD2 ARG 370 far 0 93 0 - 7.3-12.2 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 7.4-10.6 Violated in 20 structures by 2.30 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 9 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 70 far 4 58 8 - 3.3-7.1 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.3-9.0 HG3 ARG 70 - HD2 ARG 370 far 0 100 0 - 7.7-10.7 QB ALA 63 - HD2 ARG 370 far 0 90 0 - 7.7-10.3 HB3 LEU 68 - HD2 ARG 370 far 0 87 0 - 7.8-12.5 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.1-12.4 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 9.3-11.6 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 10 assignments used, quality = 0.56: QD1 LEU 84 + HG3 ARG 70 OK 34 89 40 96 1.2-4.7 2996/3.9=55, 2574/1.8=45, 2573/2.5=38, 2567/3.0=24...(13) QD1 LEU 87 + HG3 ARG 70 OK 33 89 43 87 1.5-5.0 2574/1.8=37, 2573/2.5=26, 990/2603=23, 2567/3.0=23...(10) ?HB3 LEU 73 - HG3 ARG 370 poor 16 82 20 - 3.0-6.9 QD1 LEU 84 - HG3 ARG 370 far 0 89 0 - 4.7-9.7 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 4.8-9.0 QD1 LEU 87 - HG3 ARG 370 far 0 89 0 - 5.3-8.5 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 7.3-10.2 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 7.4-11.5 QD2 LEU 45 - HG3 ARG 370 far 0 80 0 - 9.0-13.4 Violated in 20 structures by 1.96 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 2 out of 11 assignments used, quality = 0.73: QD1 LEU 84 + QB ARG 70 OK 57 100 58 99 1.2-3.8 2996/2.5=79, 2574/2581=40, 2572/2.5=34, ~8249=26...(15) QD1 LEU 87 + QB ARG 70 OK 38 100 43 90 2.5-4.6 990/3.3=34, 2574/2581=33, 2572/2.5=32, 2567/3.2=22...(9) QD1 LEU 87 - QB ARG 370 far 12 100 13 - 3.6-6.2 ?HB3 LEU 73 - QB ARG 70 far 10 95 10 - 3.8-6.0 QD1 LEU 84 - QB ARG 370 far 2 100 3 - 3.8-7.8 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 5.3-8.6 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 7.6-10.3 QD2 LEU 45 - QB ARG 370 far 0 93 0 - 7.9-11.6 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 7.9-11.2 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.9-12.4 Violated in 17 structures by 0.54 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 2 out of 10 assignments used, quality = 0.40: QD1 LEU 84 + HG2 ARG 70 OK 25 77 35 92 1.2-4.5 2996/1195=49, 2572/1.8=33, 2573/2581=33, 2567/3.0=20...(14) QD1 LEU 87 + HG2 ARG 70 OK 21 77 33 82 2.8-5.3 2572/1.8=31, 2573/2581=22, 990/2607=22, 2567/3.0=19...(11) QD1 LEU 87 - HG2 ARG 370 far 0 77 0 - 5.6-9.0 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 5.7-8.5 QD1 LEU 84 - HG2 ARG 370 far 0 77 0 - 5.9-9.7 QD2 LEU 89 - HG2 ARG 70 far 0 76 0 - 6.7-9.9 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 8.2-11.2 QD2 LEU 45 - HG2 ARG 370 far 0 68 0 - 9.9-14.1 Violated in 20 structures by 1.98 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 14 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 3.9-9.3 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 5.8-10.1 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.8-9.3 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 7.4-11.4 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 7.5-10.5 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.6-12.5 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 8.9-15.1 HG3 ARG 70 - HG2 ARG 370 far 0 77 0 - 8.9-12.3 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.0-10.6 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 9.1-14.5 HB3 LEU 68 - HG2 ARG 370 far 0 74 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.1-2.7 3.2=100 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 4.3-8.3 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 4.6-11.2 QB ARG 70 - HD2 ARG 370 far 0 100 0 - 5.4-7.9 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 6.6-11.0 QG PRO 75 - HD2 ARG 370 far 0 100 0 - 6.8-10.4 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 7.5-10.5 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 2.3-3.0 3.0=100 QB LEU 84 - HD2 ARG 70 poor 18 97 28 67 1.6-4.8 2.3/2570=18, 2568/1.8=14, ~2567=13, 3117/2570=13...(10) ?HB3 LEU 73 - HD2 ARG 70 far 1 29 5 - 3.3-7.1 QB LEU 84 - HD2 ARG 370 far 0 97 0 - 4.4-7.4 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 5.6-10.0 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.7-8.1 HG2 ARG 70 - HD2 ARG 370 far 0 100 0 - 6.4-11.5 HB2 LEU 62 - HD2 ARG 370 far 0 99 0 - 6.9-14.3 HG LEU 89 - HD2 ARG 70 far 0 93 0 - 7.3-12.4 QE MET 83 - HD2 ARG 370 far 0 63 0 - 7.8-11.8 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 8.2-10.5 HB2 LEU 45 - HD2 ARG 370 far 0 97 0 - 8.2-12.1 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 8.7-14.2 HB2 LEU 62 - HD2 ARG 70 far 0 99 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.3-4.6 214=99, 1195/3.0=89, 3.0/2599=73, 213/3.0=71...(16) HA ARG 70 - HD2 ARG 370 far 0 99 0 - 5.6-9.7 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 18 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 70 poor 14 85 25 64 1.8-5.8 2.3/2572=20, ~2574=15, 3117/2572=14, ~2573=12...(10) ?HB3 LEU 73 - HG3 ARG 370 far 2 23 10 - 3.0-6.9 QE MET 83 - HG3 ARG 70 far 0 51 0 - 4.6-8.5 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 5.2-8.9 QE MET 83 - HG3 ARG 370 far 0 51 0 - 5.3-10.8 HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 5.3-11.2 QD LYS 80 - HG3 ARG 70 far 0 89 0 - 6.5-11.2 HG LEU 89 - HG3 ARG 70 far 0 80 0 - 7.3-13.1 HB2 LEU 62 - HG3 ARG 370 far 0 88 0 - 7.5-15.2 HG2 ARG 78 - HG3 ARG 370 far 0 63 0 - 8.1-16.4 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 8.4-15.4 HB2 LEU 45 - HG3 ARG 370 far 0 85 0 - 8.8-13.6 HG2 ARG 70 - HG3 ARG 370 far 0 90 0 - 8.9-12.3 HB2 LEU 62 - HG3 ARG 70 far 0 88 0 - 9.0-13.3 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 9.4-14.8 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 9.8-14.5 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 9 assignments used, quality = 0.87: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.2 2.5=100 QB GLU 76 - HG3 ARG 370 far 4 89 5 - 3.1-9.1 HB2 GLU 81 - HG3 ARG 70 far 3 53 5 - 3.3-11.8 QG PRO 75 - HG3 ARG 70 far 2 90 3 - 3.7-6.7 QG PRO 75 - HG3 ARG 370 far 0 90 0 - 4.9-8.9 QB ARG 70 - HG3 ARG 370 far 0 87 0 - 6.1-9.9 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 6.5-9.4 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 6.7-11.5 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 8.0-16.1 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 20 assignments used, quality = 0.98: HG2 ARG 70 + QB ARG 70 OK 98 100 100 98 2.1-2.2 2.5=93, 1195/2.5=26, 2607/3.3=17, ~213=12...(12) ?HB3 LEU 73 - QB ARG 370 poor 9 29 30 - 1.6-6.2 QB LEU 84 - QB ARG 70 far 0 97 0 - 2.8-5.2 QE MET 83 - QB ARG 70 far 0 63 0 - 4.0-6.4 QB LEU 84 - QB ARG 370 far 0 97 0 - 4.6-8.0 QD LYS 80 - QB ARG 70 far 0 100 0 - 5.2-8.0 QE MET 83 - QB ARG 370 far 0 63 0 - 5.4-10.0 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 6.3-10.9 QD LYS 80 - QB ARG 370 far 0 100 0 - 6.9-13.0 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 7.1-11.8 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 7.3-12.8 HG2 ARG 70 - QB ARG 370 far 0 100 0 - 7.3-10.3 HB2 LEU 45 - QB ARG 370 far 0 97 0 - 7.6-11.5 HB2 LEU 62 - QB ARG 370 far 0 99 0 - 7.6-14.2 HG LEU 89 - QB ARG 70 far 0 93 0 - 7.7-13.0 HG2 ARG 78 - QB ARG 370 far 0 76 0 - 8.3-14.8 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 8.4-12.3 HB2 LEU 62 - QB ARG 70 far 0 99 0 - 9.6-12.7 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 9.8-20.0 Violated in 19 structures by 0.04 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.31: QG2 THR 56 + HB2 GLU 53 OK 31 77 40 100 3.5-5.9 2078/2.5=70, 2.1/2102=61, 2081/1.8=50, 818/815=48...(17) ?HB3 LEU 73 - QB ARG 70 far 11 88 13 - 3.8-6.0 QG2 THR 56 - HB2 GLU 353 far 0 77 0 - 5.0-8.4 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 7.9-13.0 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.2-11.7 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.7-13.2 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 9.6-14.4 Violated in 19 structures by 1.09 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 3 out of 8 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-2.8 3.2=100 HD3 PRO 75 + QB ARG 70 OK 33 97 38 91 2.0-5.7 2688/2.5=55, ~2687=37, 2704/995=20, 1010=20...(9) HD2 ARG 44 + QB ARG 370 OK 32 92 48 72 1.4-4.1 1819=56, ~2598=18, ~2600=18, ~651=5 QD ARG 74 - QB ARG 70 poor 15 65 40 56 1.5-6.1 ~2655=20, 5.1/995=16, 8315/2573=11, 2585/2581=10...(7) HD2 ARG 44 - QB ARG 70 far 2 92 3 - 2.7-6.8 HD3 PRO 75 - QB ARG 370 far 0 97 0 - 4.8-8.9 QD ARG 74 - QB ARG 370 far 0 65 0 - 4.9-10.7 HD3 ARG 70 - QB ARG 370 far 0 100 0 - 5.9-8.8 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 9 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.7 3.2=100 HA LEU 73 - QB ARG 370 lone 2 100 38 6 1.3-7.2 ~1904=2, ~1905=1 HD2 ARG 70 - QB ARG 370 far 0 100 0 - 5.4-7.9 HA LEU 73 - QB ARG 70 far 0 100 0 - 5.6-7.5 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 8.0-13.9 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.7-11.2 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 8.7-10.7 QD ARG 124 - HB2 GLU 53 far 0 83 0 - 8.9-16.4 QD ARG 46 - QB ARG 370 far 0 73 0 - 9.0-11.7 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 8 assignments used, quality = 0.74: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG2 ARG 70 poor 13 54 58 41 1.9-5.5 5.1/2608=24, 8315/2574=11, 2587/1.8=9, 2583/2581=5 HD2 ARG 44 - HG2 ARG 370 far 2 73 3 - 3.9-6.7 HD3 PRO 75 - HG2 ARG 70 far 0 76 0 - 4.2-6.1 HD2 ARG 44 - HG2 ARG 70 far 0 73 0 - 5.0-8.9 HD3 PRO 75 - HG2 ARG 370 far 0 76 0 - 6.7-10.4 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 7.0-13.0 HD3 ARG 70 - HG2 ARG 370 far 0 74 0 - 7.7-11.4 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 5 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.3-3.0 3.0=100 HA LEU 73 - HG2 ARG 370 far 12 78 15 - 2.9-7.0 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.3-7.6 HD2 ARG 70 - HG2 ARG 370 far 0 75 0 - 6.4-11.5 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.5-12.7 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 8 assignments used, quality = 0.86: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-3.0 3.0=100 QD ARG 74 - HG3 ARG 70 poor 11 65 40 44 2.3-6.6 5.1/2604=19, 5.9/2594=11, 2585/1.8=10, 8315/2572=9 HD2 ARG 44 - HG3 ARG 370 far 4 85 5 - 2.2-6.2 HD3 PRO 75 - HG3 ARG 70 far 0 89 0 - 4.3-6.0 HD3 PRO 75 - HG3 ARG 370 far 0 89 0 - 4.9-9.3 HD2 ARG 44 - HG3 ARG 70 far 0 85 0 - 5.2-9.7 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 6.8-12.4 HD3 ARG 70 - HG3 ARG 370 far 0 86 0 - 8.2-10.8 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 6 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-3.0 3.0=100 HA LEU 73 - HG3 ARG 370 lone 1 89 28 3 1.7-6.7 2584/2.5=1 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 6.5-8.8 HD2 ARG 70 - HG3 ARG 370 far 0 90 0 - 7.7-10.7 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 9.4-13.7 QD ARG 46 - HG3 ARG 370 far 0 60 0 - 9.8-13.6 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 2.5-3.6 3.9=100 HA ARG 70 - HG3 ARG 370 far 0 90 0 - 5.8-9.1 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 1 out of 9 assignments used, quality = 0.42: HA GLN 71 + HD3 ARG 70 OK 42 89 48 100 2.5-6.7 2592/1.8=87, ~274=53, ~276=44, 2.9/273=38...(9) HD2 PRO 75 - HD3 ARG 70 far 2 100 3 - 4.6-7.4 HD2 PRO 75 - HD3 ARG 370 far 0 100 0 - 7.2-12.7 HA GLN 71 - HD3 ARG 370 far 0 89 0 - 7.3-12.5 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 8.7-12.5 HA GLN 91 - HD3 ARG 70 far 0 68 0 - 8.8-13.6 HA ARG 46 - HD3 ARG 370 far 0 92 0 - 9.7-14.6 HA PHE 92 - HD3 ARG 70 far 0 100 0 - 9.9-13.0 HA ARG 46 - HD3 ARG 70 far 0 92 0 - 9.9-15.1 Violated in 1 structures by 0.09 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 86 + HD3 ARG 70 far 0 76 0 - 5.1-8.0 HA GLU 67 + HD3 ARG 70 far 0 100 0 - 5.2-6.7 HA GLU 67 + HD3 ARG 370 far 0 100 0 - 5.3-10.4 HA GLU 76 + HD3 ARG 370 far 0 83 0 - 6.2-13.8 HA3 GLY 39 + HD3 ARG 370 far 0 100 0 - 7.0-10.4 HA LEU 86 + HD3 ARG 370 far 0 76 0 - 7.8-13.0 Violated in 20 structures by 1.00 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 1 out of 6 assignments used, quality = 0.38: HA GLN 71 + HD2 ARG 70 OK 38 81 48 99 2.6-6.9 2590/1.8=70, 2.9/274=54, 5.4/214=46, ~276=37...(10) HD2 PRO 75 - HD2 ARG 70 far 10 100 10 - 4.2-7.2 HA GLN 71 - HD2 ARG 370 far 0 81 0 - 7.7-11.3 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 8.3-13.0 HD2 PRO 75 - HD2 ARG 370 far 0 100 0 - 8.7-12.5 HA PHE 92 - HD2 ARG 70 far 0 99 0 - 9.3-12.9 Violated in 5 structures by 0.13 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 67 + HD2 ARG 70 far 0 100 0 - 4.6-6.4 HA GLU 67 + HD2 ARG 370 far 0 100 0 - 5.0-9.3 HA LEU 86 + HD2 ARG 70 far 0 65 0 - 6.3-8.8 HA GLU 76 + HD2 ARG 370 far 0 73 0 - 7.6-13.2 HA3 GLY 39 + HD2 ARG 370 far 0 99 0 - 7.7-10.1 HA LEU 86 + HD2 ARG 370 far 0 65 0 - 8.4-13.8 HA GLU 76 + HD2 ARG 70 far 0 73 0 - 9.2-12.9 Violated in 20 structures by 0.98 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 5.50 A increased from 4.55 A): 2 out of 5 assignments used, quality = 0.83: HD2 PRO 75 + HG3 ARG 70 OK 74 89 85 98 3.7-5.9 2687/3.9=79, 313/2604=62, 3006/2572=44, 2685/2.5=27...(7) HA GLN 71 + HG3 ARG 70 OK 36 56 65 100 4.7-6.4 2592/3.0=84, 2590/3.0=76, ~276=67, 6.8=52...(11) HD2 PRO 75 - HG3 ARG 370 far 0 89 0 - 6.3-11.0 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 7.0-12.5 HA GLN 71 - HG3 ARG 370 far 0 56 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 67 - HG3 ARG 70 poor 17 89 30 64 3.1-7.0 2481/5.0=52, 1323/2.5=19, 2246/8.1=7 HA GLU 76 - HG3 ARG 370 far 0 60 0 - 6.1-10.9 HA LEU 86 - HG3 ARG 70 far 0 53 0 - 6.4-10.0 HA GLU 67 - HG3 ARG 370 far 0 89 0 - 6.7-10.0 HA3 GLY 39 - HG3 ARG 370 far 0 88 0 - 7.2-10.4 HA GLU 76 - HG3 ARG 70 far 0 60 0 - 8.8-11.0 HA LEU 86 - HG3 ARG 370 far 0 53 0 - 9.6-15.0 Violated in 20 structures by 1.53 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 1 out of 6 assignments used, quality = 0.87: H ARG 70 + HD3 ARG 70 OK 87 100 88 100 1.3-3.7 989/3.2=92, 2599/1.8=84, 2607/3.0=79, 2603/3.0=73...(19) H LEU 73 - HD3 ARG 370 far 9 60 15 - 4.3-9.5 H LEU 73 - HD3 ARG 70 far 5 60 8 - 5.0-7.2 H GLU 41 - HD3 ARG 370 far 0 100 0 - 5.3-7.5 H ARG 70 - HD3 ARG 370 far 0 100 0 - 5.9-8.8 H GLU 41 - HD3 ARG 70 far 0 100 0 - 9.5-14.3 Violated in 9 structures by 0.14 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 1 out of 6 assignments used, quality = 0.39: HE ARG 44 + HD3 ARG 370 OK 39 89 48 92 2.3-5.8 2600/1.8=80, ~1819=48, 651=18, ~2583=9 H ARG 66 - HD3 ARG 70 poor 15 68 23 - 4.8-7.5 HE ARG 44 - HD3 ARG 70 far 2 89 3 - 3.8-9.4 H ARG 66 - HD3 ARG 370 far 0 68 0 - 6.3-9.0 H LEU 65 - HD3 ARG 70 far 0 81 0 - 6.9-9.6 H LEU 65 - HD3 ARG 370 far 0 81 0 - 7.6-11.0 Violated in 20 structures by 1.50 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.94: H ARG 70 + HD2 ARG 70 OK 94 99 95 100 1.2-4.0 989/3.2=88, 3.0/214=84, 2597/1.8=73, 2607/3.0=70...(18) H LEU 73 - HD2 ARG 70 poor 17 76 23 - 3.6-7.3 H GLU 41 - HD2 ARG 370 far 0 99 0 - 5.2-7.7 H LEU 73 - HD2 ARG 370 far 0 76 0 - 5.2-8.7 H ARG 70 - HD2 ARG 370 far 0 99 0 - 5.4-8.8 Violated in 3 structures by 0.05 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.41: HE ARG 44 + HD2 ARG 370 OK 41 89 50 93 1.9-5.5 2598/1.8=84, ~1819=49, ~2583=10 H ARG 66 - HD2 ARG 70 far 9 68 13 - 4.1-7.6 HE ARG 44 - HD2 ARG 70 far 2 89 3 - 3.0-9.6 H LEU 65 - HD2 ARG 70 far 0 81 0 - 6.4-9.6 H ARG 66 - HD2 ARG 370 far 0 68 0 - 6.7-8.9 H LEU 65 - HD2 ARG 370 far 0 81 0 - 8.9-11.0 Violated in 20 structures by 1.77 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.41: HH2 TRP 72 + HD2 ARG 70 OK 41 95 48 91 2.0-5.1 2602/1.8=71, 184=37, 195/2599=33, 205/2570=12...(7) HZ2 TRP 72 - HD2 ARG 370 poor 19 83 23 - 4.2-6.2 H GLU 67 - HD2 ARG 70 far 12 100 13 - 4.0-7.1 HZ2 TRP 72 - HD2 ARG 70 far 6 83 8 - 3.8-6.8 QE PHE 47 - HD2 ARG 70 far 5 90 5 - 4.6-8.2 HH2 TRP 72 - HD2 ARG 370 far 2 95 3 - 4.8-8.0 H GLU 67 - HD2 ARG 370 far 0 100 0 - 5.2-9.7 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 7.3-10.4 Violated in 20 structures by 3.82 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 8 assignments used, quality = 0.44: HH2 TRP 72 + HD3 ARG 70 OK 44 95 50 94 2.4-4.8 2601/1.8=87, 195/2597=37, 205/2567=14, 205/2567=4 H GLU 67 - HD3 ARG 70 poor 20 100 20 - 4.0-7.1 QE PHE 47 - HD3 ARG 70 far 16 90 18 - 4.5-7.5 HZ2 TRP 72 - HD3 ARG 70 far 12 83 15 - 4.6-6.9 HZ2 TRP 72 - HD3 ARG 370 far 12 83 15 - 4.7-6.5 H GLU 67 - HD3 ARG 370 far 0 100 0 - 5.6-9.5 HH2 TRP 72 - HD3 ARG 370 far 0 95 0 - 5.9-8.3 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 8.2-10.1 Violated in 20 structures by 3.75 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-4.2 989/2.5=95, 2607/1.8=87, 4.9=86, 3.0/213=66...(19) H LEU 73 - HG3 ARG 370 poor 13 49 28 - 3.8-7.2 H LEU 73 - HG3 ARG 70 far 1 49 3 - 4.9-6.5 H GLU 41 - HG3 ARG 370 far 0 90 0 - 5.2-9.4 H ARG 70 - HG3 ARG 370 far 0 90 0 - 6.5-9.9 Violated in 17 structures by 0.10 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.50 A increased from 4.94 A): 1 out of 4 assignments used, quality = 0.70: H ARG 74 + HG3 ARG 70 OK 70 87 80 100 3.4-5.7 3659/1.8=92, 2610/3.9=83, 2605/3.0=78, 2606/3.0=65...(9) H ARG 74 - HG3 ARG 370 far 11 87 13 - 4.6-8.9 H ARG 48 - HG3 ARG 370 far 0 51 0 - 9.6-13.5 H ARG 48 - HG3 ARG 70 far 0 51 0 - 9.8-13.0 Violated in 4 structures by 0.03 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.29: H ARG 74 + HD3 ARG 70 OK 29 99 30 99 4.3-6.9 3659/3.0=71, 2606/1.8=64, 2604/3.0=59, 2610/5.2=56...(6) H ARG 74 - HD3 ARG 370 far 0 99 0 - 5.7-11.4 H ARG 48 - HD3 ARG 370 far 0 63 0 - 7.9-11.8 H ARG 48 - HD3 ARG 70 far 0 63 0 - 9.9-12.7 Violated in 19 structures by 0.85 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 4 assignments used, quality = 0.65: H ARG 74 + HD2 ARG 70 OK 65 100 65 100 4.0-6.6 314/214=86, 2605/1.8=84, 3659/3.0=84, 2604/3.0=65...(8) H ARG 74 - HD2 ARG 370 far 0 100 0 - 7.0-10.8 H ARG 48 - HD2 ARG 370 far 0 89 0 - 8.0-12.0 H ARG 48 - HD2 ARG 70 far 0 89 0 - 9.7-12.9 Violated in 15 structures by 0.36 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 1 out of 3 assignments used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 2.6-4.3 989/2.5=88, 3.0/1195=72, 2603/1.8=67, 4.9=65...(16) H ARG 70 - HG2 ARG 370 far 0 77 0 - 6.7-10.7 H GLU 41 - HG2 ARG 370 far 0 77 0 - 6.8-9.9 Violated in 18 structures by 0.20 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.46: H ARG 74 + HG2 ARG 70 OK 46 78 60 100 3.1-4.4 314/1195=74, 2604/1.8=63, 2605/3.0=62, 2606/3.0=56...(9) H ARG 74 - HG2 ARG 370 far 0 78 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 4 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.4-2.6 3.0=100 H ARG 70 - HA ARG 370 far 0 100 0 - 5.4-8.4 H GLU 41 - HA ARG 370 far 0 100 0 - 7.5-11.8 H GLU 41 - HA ARG 70 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 3 assignments used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 1.6-3.8 314=100, 313/2687=47, 290/319=43, 2704/2688=40...(14) H ARG 74 - HA ARG 370 far 0 100 0 - 5.9-8.5 H ARG 48 - HA ARG 70 far 0 71 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 11 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 12 81 15 - 2.5-5.1 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.4-7.3 QB GLU 67 - HG2 GLN 371 far 0 81 0 - 7.7-10.9 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.0-10.3 HB2 LEU 68 - HG2 GLN 371 far 0 83 0 - 9.2-14.2 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 9.4-13.2 QB GLN 71 - HG2 GLN 371 far 0 100 0 - 9.5-12.2 QG GLU 90 - HG2 GLN 71 far 0 100 0 - 9.5-14.3 QB GLU 85 - HG2 GLN 71 far 0 83 0 - 9.6-13.5 QG GLU 90 - HG2 GLN 371 far 0 100 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.3-3.0 3.0=100 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 6.9-12.0 HG3 GLN 64 - HB3 GLN 364 far 0 49 0 - 7.2-13.2 QB GLU 90 - QB GLN 71 far 0 87 0 - 8.3-12.3 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 8.6-12.9 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 8.8-12.4 HG3 GLN 71 - QB GLN 371 far 0 100 0 - 9.0-13.2 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.3-11.7 HG3 GLN 64 - QB GLN 71 far 0 60 0 - 9.6-12.0 QB GLU 90 - HB3 GLN 64 far 0 74 0 - 9.6-14.0 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 9.6-11.9 QG GLN 82 - QB GLN 71 far 0 99 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 3.8-8.2 QB PRO 40 - HG3 GLN 371 far 0 76 0 - 3.8-9.2 QB PRO 40 - QG GLN 82 far 0 75 0 - 5.2-9.4 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.5-9.9 HA ARG 44 - HG3 GLN 371 far 0 83 0 - 6.4-10.1 HG2 GLN 71 - QG GLN 82 far 0 99 0 - 9.7-14.0 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 3 63 5 - 4.0-8.0 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.1-10.7 QB ALA 63 + HG2 GLN 371 far 0 98 0 - 9.1-11.1 Violated in 20 structures by 1.35 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 6 62 10 - 3.4-8.9 QG ARG 74 + HG3 GLN 71 far 3 63 5 - 3.9-7.8 QG ARG 74 + QG GLN 382 far 0 62 0 - 8.8-13.4 Violated in 20 structures by 1.37 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 10 assignments used, quality = 0.00: QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 5.4-9.3 QG1 VAL 77 + QG GLN 82 far 0 80 0 - 6.4-10.0 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 6.9-11.6 QG1 VAL 77 + HG3 GLN 371 far 0 81 0 - 6.9-11.7 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 9.2-10.8 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 9.5-11.7 Violated in 20 structures by 2.34 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 71 far 0 68 0 - 5.8-9.9 QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 7.3-11.3 QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 8.4-10.3 Violated in 20 structures by 1.54 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 75 + HG3 GLN 71 far 0 99 0 - 6.0-7.8 HA PRO 75 + QG GLN 82 far 0 99 0 - 6.3-9.5 HA PRO 75 + QG GLN 382 far 0 99 0 - 9.2-13.0 Violated in 20 structures by 4.05 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 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.95 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.91: H TRP 72 + HG2 GLN 71 OK 91 99 93 100 3.8-5.4 5.1=90, 193/271=85, 3.6/1355=78, 228/7.6=27...(7) HZ2 TRP 72 - HG2 GLN 371 lone 1 96 23 3 4.2-7.7 195/7.6=2 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.5-8.6 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 6.6-9.6 QE PHE 47 - HG2 GLN 371 far 0 90 0 - 7.7-10.6 H TRP 72 - HG2 GLN 371 far 0 99 0 - 8.3-11.0 Violated in 1 structures by 0.02 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 7 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.6 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.3-8.7 H ALA 42 - HG2 GLN 371 far 0 100 0 - 7.6-11.8 H GLN 82 - HG2 GLN 71 far 0 81 0 - 8.0-13.5 H ALA 43 - HG2 GLN 371 far 0 96 0 - 8.4-11.6 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.7-11.3 H GLU 85 - HG2 GLN 71 far 0 100 0 - 9.3-12.1 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 2 assignments used, quality = 0.96: H GLN 71 + HG2 GLN 71 OK 96 98 98 100 1.4-2.9 271=97, 272/1.8=73, 275/2.5=72, 2.9/1355=53...(11) H GLN 71 - HG2 GLN 371 far 0 98 0 - 9.9-12.5 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 3.1-4.1 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 8 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 3.1-5.3 5.1=100 HZ2 TRP 72 - HG3 GLN 371 far 7 96 8 - 4.9-8.9 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 6.4-10.6 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.8-10.2 H TRP 72 - HG3 GLN 371 far 0 99 0 - 7.7-12.0 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 7.7-10.3 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 8.6-12.1 H TRP 72 - QG GLN 82 far 0 99 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 12 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 57 65 98 91 1.7-3.7 4.4=59, 347/4.3=39, 3.0/1348=28, 335/7.1=13...(10) H GLU 85 - QG GLN 82 far 2 100 3 - 3.9-6.8 H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.9-9.8 H GLU 85 - QG GLN 382 far 0 100 0 - 5.8-12.0 H GLN 82 - QG GLN 382 far 0 65 0 - 6.1-12.4 H GLN 82 - HG3 GLN 71 far 0 65 0 - 7.3-13.8 H ALA 42 - HG3 GLN 371 far 0 100 0 - 7.3-13.6 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.4-12.4 H ALA 43 - HG3 GLN 371 far 0 87 0 - 8.2-13.3 H GLU 85 - HG3 GLN 71 far 0 100 0 - 9.8-13.1 H ALA 42 - QG GLN 82 far 0 100 0 - 9.8-13.9 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 6 assignments used, quality = 0.89: H GLN 71 + HG3 GLN 71 OK 89 92 98 100 1.9-3.4 272=87, 271/1.8=76, 275/2.5=70, 2.9/1348=36...(10) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.1-7.8 H ARG 74 - QG GLN 82 far 0 65 0 - 7.3-10.2 H ARG 74 - HG3 GLN 371 far 0 65 0 - 9.3-13.9 H GLN 71 - QG GLN 82 far 0 91 0 - 9.4-12.9 H GLN 71 - HG3 GLN 371 far 0 92 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.1-2.7 3.1=100 H TYR 52 - HB3 GLN 364 far 0 67 0 - 6.2-9.9 H TYR 52 - HB3 GLN 64 far 0 67 0 - 6.9-10.3 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.2-11.4 H GLN 71 - QB GLN 371 far 0 98 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 1 out of 8 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.8-3.3 3.6=100 HZ2 TRP 72 - HA GLN 371 far 0 99 0 - 6.3-8.5 H GLU 67 - HA GLN 71 far 0 60 0 - 6.7-8.5 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 7.6-11.6 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.0-9.4 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.1-10.7 H TRP 72 - HA GLN 371 far 0 95 0 - 9.2-11.4 H GLU 67 - HA GLN 371 far 0 60 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 4.02 A increased from 3.57 A): 1 out of 13 assignments used, quality = 0.85: H TRP 72 + QB GLN 71 OK 85 85 100 100 3.0-3.8 3.9=100 QE PHE 47 - HB3 GLN 364 far 9 90 10 - 3.2-5.4 QE PHE 47 - HB3 GLN 64 far 2 90 3 - 4.2-8.2 H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.9-7.3 H GLU 67 - QB GLN 71 far 0 76 0 - 5.0-7.0 HZ2 TRP 72 - QB GLN 371 far 0 100 0 - 5.7-8.3 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 6.0-8.7 QE PHE 47 - QB GLN 71 far 0 100 0 - 6.7-8.9 H GLU 67 - QB GLN 371 far 0 76 0 - 7.5-11.1 H TRP 72 - QB GLN 371 far 0 85 0 - 8.3-11.2 H GLU 67 - HB3 GLN 364 far 0 63 0 - 8.4-13.3 QE PHE 47 - QB GLN 371 far 0 100 0 - 8.5-10.9 HZ2 TRP 72 - HB3 GLN 364 far 0 91 0 - 9.2-13.9 Violated in 5 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 13 assignments used, quality = 0.97: QB ALA 43 + HB3 TRP 72 OK 97 100 98 100 1.6-3.6 1630/1.8=77, 1632/3.0=76, 223/3.9=62, 1652/228=59...(11) QG ARG 66 - HB3 TRP 372 far 0 76 0 - 4.9-10.2 QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.4-7.7 QG ARG 74 - HB3 TRP 372 far 0 63 0 - 5.8-10.0 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 7.5-11.8 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 8.2-12.9 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 8.3-13.8 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 8.3-11.2 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 8.7-18.0 QB ALA 43 - HB3 TRP 372 far 0 100 0 - 9.1-12.0 QG ARG 48 - HB3 TRP 372 far 0 100 0 - 9.6-14.5 Violated in 1 structures by 0.03 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.50 A increased from 5.27 A): 1 out of 5 assignments used, quality = 0.95: ?HB3 LEU 73 + HB3 TRP 72 OK 95 98 98 100 4.6-5.5 2636/1.8=97, 754/2641=76, 209/124=56, 236/6.1=37...(10) HG LEU 73 - HB3 TRP 72 far 7 100 8 - 5.0-8.0 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 7.0-9.2 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 8.8-12.5 Violated in 6 structures by 0.06 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 13 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 1.7-3.4 2633/1.8=90, 1632/3.0=86, 223/3.9=77, 1652/3.9=65...(9) ?HB3 LEU 73 - HB2 TRP 72 far 6 46 13 - 4.7-5.9 QG ARG 66 - HB2 TRP 372 far 0 63 0 - 5.8-10.9 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.8-10.8 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 7.9-17.8 QB ALA 43 - HB2 TRP 372 far 0 97 0 - 8.0-11.9 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 8.2-12.0 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 8.5-14.1 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.8-12.6 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 9.2-14.6 QG ARG 48 - HB2 TRP 372 far 0 100 0 - 9.8-14.6 QG ARG 46 - HB2 TRP 372 far 0 63 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.83: ?HB3 LEU 73 + HB2 TRP 72 OK 83 97 85 100 4.7-5.9 2634/1.8=97, 754/4.6=74, 209/4.2=61, 236/6.1=37...(10) HG LEU 73 - HB2 TRP 72 far 7 99 8 - 5.5-7.9 HG LEU 73 - HB2 TRP 372 far 0 99 0 - 7.7-12.2 Violated in 10 structures by 0.14 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 5.16 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + HB3 TRP 72 OK 97 97 100 100 2.7-5.2 2553=87, 2638/1.8=73, 123/124=68, 2537/3.9=66...(10) HA CYS 69 - HB3 TRP 372 far 0 97 0 - 8.4-10.9 Violated in 5 structures by 0.04 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 5.50 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.68: HA CYS 69 + HB2 TRP 72 OK 68 90 75 100 4.2-6.5 2637/1.8=88, 123/4.2=72, 2537/3.9=68, 247/3.9=58...(8) HA CYS 69 - HB2 TRP 372 far 0 90 0 - 8.7-10.8 Violated in 7 structures by 0.20 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.9-3.7 3.9=100 HD1 TRP 72 - HB3 TRP 372 far 0 60 0 - 7.3-10.5 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 2.8-3.2 228=99, 1652/2633=44, 315/2641=42, 5.7/124=27...(14) QE PHE 47 - HB3 TRP 72 far 0 89 0 - 5.2-9.7 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.1-6.4 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 6.3-10.0 H TRP 72 - HB3 TRP 372 far 0 99 0 - 8.3-10.5 QE PHE 47 - HB3 TRP 372 far 0 89 0 - 9.5-13.1 Violated in 2 structures by 0.02 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.98: H LEU 73 + HB3 TRP 72 OK 98 99 100 99 3.3-4.2 750=85, 315/228=66, 4.0/2634=35, 6.3/124=28...(14) H ARG 78 - HB3 TRP 72 far 0 65 0 - 7.5-11.1 H LEU 73 - HB3 TRP 372 far 0 99 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.64: H GLN 71 + HB3 TRP 72 OK 54 60 93 98 4.3-5.0 4.6/228=73, 7.4=36, 6.9/2637=34, 2928/7.6=30...(10) H ARG 74 + HB3 TRP 72 OK 21 95 23 99 5.2-6.5 289/2641=75, 291/228=72, 4.6/2634=50, 8.1=28...(9) H GLN 71 - HB3 TRP 372 far 0 60 0 - 6.3-8.6 H ARG 74 - HB3 TRP 372 far 0 95 0 - 6.7-10.1 Violated in 2 structures by 0.03 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.58: H ARG 44 + HB3 TRP 72 OK 58 63 98 94 2.8-5.6 3.6/2633=83, 647/3.9=45, 703=15, 4.6/695=10...(7) H ARG 48 - HB3 TRP 72 far 0 63 0 - 8.2-11.0 H ARG 44 - HB3 TRP 372 far 0 63 0 - 9.7-14.7 Violated in 1 structures by 0.02 A. Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 2.5-2.9 3.9=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 8.2-11.6 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 5 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 3.1-4.0 3.9=100 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 5.8-9.8 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.4-6.5 H TRP 72 - HB2 TRP 372 far 0 99 0 - 7.5-9.8 HZ2 TRP 72 - HB2 TRP 372 far 0 95 0 - 7.7-10.0 Violated in 9 structures by 0.03 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.63 A increased from 4.35 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.4-4.5 4.6=100 H ARG 78 - HB2 TRP 72 far 0 65 0 - 6.6-10.8 H LEU 73 - HB2 TRP 372 far 0 99 0 - 7.7-10.8 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 5 98 5 - 5.1-6.9 H ARG 74 + HB2 TRP 372 far 0 98 0 - 6.0-9.4 H ARG 48 + HB2 TRP 72 far 0 60 0 - 9.1-12.0 Violated in 19 structures by 0.67 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 13 assignments used, quality = 0.77: QE MET 83 + HA LEU 73 OK 77 100 78 100 1.7-4.0 8122/4.3=77, 8128/3.0=76, 1635/4.1=75, 2937/4.1=54...(14) HG2 ARG 70 - HA LEU 373 poor 19 63 30 - 2.9-7.0 QB LEU 84 - HA LEU 73 far 13 89 15 - 4.6-7.8 QB LEU 84 - HA LEU 373 far 7 89 8 - 4.9-8.0 HB3 ARG 74 - HA LEU 373 far 5 71 8 - 3.1-7.3 HG2 ARG 78 - HA LEU 73 far 2 100 3 - 4.6-10.0 HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.1-6.4 QE MET 83 - HA LEU 373 far 0 100 0 - 5.8-7.8 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.3-7.6 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 6.4-11.2 HB2 LEU 86 - HA LEU 373 far 0 99 0 - 7.2-12.3 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 7.8-10.4 HG2 ARG 78 - HA LEU 373 far 0 100 0 - 9.6-14.4 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 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.9 753/3.0=91, 1900/2.9=90, 1899=80, 1894/4.1=72...(12) QD2 LEU 87 - HA LEU 73 far 8 65 13 - 3.3-7.5 QD2 LEU 87 - HA LEU 373 far 0 65 0 - 5.2-7.8 QD2 LEU 68 - HA LEU 373 far 0 100 0 - 8.8-13.2 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.5-11.7 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 4 assignments used, quality = 0.20: ?HB3 LEU 73 + HA LEU 73 OK 20 91 100 22 2.3-2.9 260/8.8=12, 194/1853=11 QD1 LEU 86 - HA LEU 73 far 2 92 3 - 3.9-8.3 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 4.4-9.3 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-3.0 3.0=100 HA ARG 74 - HB3 ARG 374 far 0 99 0 - 7.2-11.5 HA GLN 64 - HB3 GLU 41 far 0 76 0 - 9.3-16.3 HA ARG 74 - HB3 GLU 341 far 0 91 0 - 9.8-16.2 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 8 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-2.9 3.0=100 HD2 PRO 112 - HB3 GLU 413 far 4 75 5 - 4.0-8.4 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.6-6.1 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.5-13.4 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 7.1-11.5 HA ARG 74 - HB2 ARG 374 far 0 100 0 - 7.2-11.3 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 7.9-10.1 HA GLN 64 - HB3 GLU 81 far 0 79 0 - 8.9-18.2 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 4 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 1.8-4.2 4.2=100 HA ARG 74 - QD ARG 374 far 0 99 0 - 4.8-11.5 HA GLN 64 - QD ARG 74 far 0 87 0 - 8.1-14.7 HD2 PRO 112 - QD ARG 74 far 0 100 0 - 10.0-15.0 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 5 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.2 3.4=100 HA ARG 74 - QG ARG 374 far 0 99 0 - 5.9-10.5 HA PHE 50 - HG LEU 45 far 0 60 0 - 7.6-12.0 HA GLN 64 - HG LEU 345 far 0 46 0 - 8.2-11.0 HA GLN 64 - QG ARG 74 far 0 87 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.94 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.50: HA ARG 70 + QG ARG 74 OK 50 57 93 95 2.2-4.7 3.6/286=67, 2610/4.3=38, 2688/4.4=36, 2687/4.4=25...(9) HA MET 83 - QG ARG 74 poor 20 90 25 87 3.0-8.2 3.6/2673=47, ~1066=43, 2973/6.4=35, 2972/6.4=32 HA ARG 70 - QG ARG 374 far 0 57 0 - 6.3-10.0 HA MET 83 - QG ARG 374 far 0 90 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 7 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 HD3 PRO 75 + QG ARG 74 OK 38 85 53 85 1.5-4.4 3.8/1265=33, 4.4=31, 2677/2.5=28, 994/4.3=26...(8) HD2 ARG 44 - QG ARG 374 far 0 93 0 - 5.7-9.1 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 5.9-9.9 HD3 PRO 75 - QG ARG 374 far 0 85 0 - 6.1-9.0 QD ARG 74 - QG ARG 374 far 0 100 0 - 6.8-12.1 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 7.6-10.6 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 7 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 3 57 5 - 3.7-8.3 HB2 LEU 87 + QG ARG 74 far 2 100 3 - 5.0-9.5 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 7.0-12.4 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 7.6-13.6 HB VAL 88 + QG ARG 74 far 0 100 0 - 7.6-10.8 HG2 GLU 41 + QG ARG 374 far 0 99 0 - 8.4-13.3 HB VAL 88 + QG ARG 374 far 0 100 0 - 9.5-15.2 Violated in 20 structures by 1.94 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HB2 LEU 87 + QD ARG 374 far 0 95 0 - 5.8-13.3 HB2 LEU 87 + QD ARG 74 far 0 95 0 - 5.9-10.1 HB VAL 88 + QD ARG 74 far 0 98 0 - 7.2-12.0 HG2 GLU 41 + QD ARG 374 far 0 100 0 - 7.6-13.5 HB VAL 88 + QD ARG 374 far 0 98 0 - 9.5-15.7 Violated in 20 structures by 4.36 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 8 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 QG ARG 66 - QD ARG 74 far 0 100 0 - 3.5-10.3 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.3-8.8 QG ARG 74 - QD ARG 374 far 0 100 0 - 6.8-12.1 QG ARG 66 - QD ARG 374 far 0 100 0 - 6.9-11.8 QB ALA 43 - QD ARG 374 far 0 78 0 - 7.9-11.8 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 17 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 16 63 25 - 1.5-4.2 HG LEU 84 - QG ARG 74 far 7 89 8 - 1.9-5.6 QB ARG 48 - HG LEU 45 far 2 44 5 - 2.7-5.6 HB3 GLU 41 - HG LEU 45 far 1 58 3 - 2.1-7.6 HG LEU 87 - QG ARG 74 far 0 99 0 - 4.1-9.9 HG LEU 86 - QG ARG 74 far 0 100 0 - 4.2-10.3 QE MET 83 - QG ARG 374 far 0 63 0 - 4.6-10.2 HG LEU 84 - QG ARG 374 far 0 89 0 - 4.7-10.2 HG LEU 87 - QG ARG 374 far 0 99 0 - 6.4-11.4 HB3 ARG 74 - QG ARG 374 far 0 100 0 - 7.4-11.9 HG LEU 86 - QG ARG 374 far 0 100 0 - 7.7-11.1 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 7.9-13.5 HG3 PRO 112 - QG ARG 74 far 0 83 0 - 8.8-14.3 HG LEU 86 - HG LEU 45 far 0 59 0 - 9.2-16.0 QB ARG 48 - HG LEU 345 far 0 44 0 - 9.2-13.5 HG LEU 87 - HG LEU 45 far 0 58 0 - 9.8-14.2 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 11 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 0 60 0 - 3.6-6.6 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 4.6-8.5 QB ARG 46 - HG LEU 345 far 0 60 0 - 5.0-14.0 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 6.4-12.8 HB2 ARG 74 - QG ARG 374 far 0 100 0 - 7.3-11.8 HB2 LEU 65 - HG LEU 45 far 0 37 0 - 7.7-11.6 HB2 LEU 93 - HG LEU 45 far 0 57 0 - 7.9-15.1 HB2 LEU 65 - QG ARG 74 far 0 73 0 - 8.9-12.7 QB ALA 61 - HG LEU 45 far 0 29 0 - 9.1-13.6 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 2 out of 12 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.3 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 55 73 78 96 1.8-4.2 1.8/2684=53, 994/3.9=47, 4.8=47, 311/1012=27...(12) HD2 ARG 70 - HB3 ARG 74 far 3 68 5 - 3.5-6.6 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 4.4-9.8 HD3 PRO 75 - HB3 ARG 374 far 0 73 0 - 5.3-9.8 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 6.1-8.4 QD ARG 74 - HB3 ARG 374 far 0 99 0 - 6.5-13.2 HD2 ARG 44 - HB3 ARG 374 far 0 85 0 - 7.1-11.3 QD ARG 74 - HB3 GLU 341 far 0 91 0 - 7.2-12.7 HD2 ARG 44 - HB3 ARG 74 far 0 85 0 - 7.4-11.9 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 8.3-13.7 HD2 ARG 44 - HB3 GLU 341 far 0 74 0 - 8.4-14.9 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 2 out of 17 assignments used, quality = 0.97: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.1-3.0 3.2=100 HD3 PRO 75 + HB2 ARG 74 OK 31 60 53 98 2.5-4.7 4.8=54, ~2684=52, 994/3.9=52, 2677/1.8=40...(12) HD2 ARG 70 - HB2 ARG 74 far 8 81 10 - 3.0-7.5 QD ARG 74 - HB3 GLU 81 far 0 79 0 - 4.4-9.1 HA LEU 73 - HB2 ARG 374 far 0 63 0 - 4.4-8.2 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.4-6.3 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 4.7-12.4 HD3 PRO 75 - HB2 ARG 374 far 0 60 0 - 5.1-9.5 QD ARG 74 - HB3 GLU 381 far 0 79 0 - 6.2-13.3 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 6.4-11.8 QD ARG 74 - HB2 ARG 374 far 0 96 0 - 7.0-13.9 HD2 ARG 44 - HB2 ARG 374 far 0 73 0 - 7.3-11.5 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 7.6-11.8 HA LEU 73 - HB3 GLU 381 far 0 48 0 - 9.1-14.5 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 9.1-12.7 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 9.7-15.1 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 10.0-12.9 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 19 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HB3 GLU 81 far 2 85 3 - 2.9-12.0 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 4.6-8.5 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 6.0-11.2 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 6.4-12.8 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.5-8.9 QG ARG 66 - HB2 ARG 374 far 0 100 0 - 6.7-11.4 QG ARG 74 - HB2 ARG 374 far 0 100 0 - 7.3-11.8 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 7.3-9.8 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 7.9-12.6 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 8.1-15.6 QB ALA 43 - HB2 ARG 374 far 0 78 0 - 8.7-13.2 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 9.0-13.1 QB ALA 43 - HB3 GLU 81 far 0 61 0 - 9.3-16.3 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 15 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 45 - HB3 GLU 41 far 1 54 3 - 2.1-7.6 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.7-6.4 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 6.1-10.0 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 6.7-9.4 QB ALA 43 - HB3 GLU 341 far 0 68 0 - 6.9-12.1 QG ARG 66 - HB3 ARG 374 far 0 100 0 - 6.9-10.7 QG ARG 74 - HB3 ARG 374 far 0 100 0 - 7.4-11.9 QB ALA 43 - HB3 ARG 374 far 0 78 0 - 7.6-12.5 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 7.9-13.5 QG ARG 66 - HB3 GLU 341 far 0 92 0 - 9.2-13.5 QG ARG 66 - HB3 GLU 41 far 0 92 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 10 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 341 far 0 93 0 - 4.5-13.3 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 5.8-10.2 HB2 LEU 65 - HB3 GLU 41 far 0 63 0 - 6.8-11.1 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.4-9.0 HB3 GLU 81 - HB3 ARG 374 far 0 89 0 - 8.6-13.4 HB2 LEU 93 - HB3 GLU 41 far 0 90 0 - 9.0-11.8 HB2 ARG 74 - HB3 ARG 374 far 0 100 0 - 9.0-13.4 HB3 PRO 112 - HB3 GLU 41 far 0 83 0 - 9.1-14.0 HB2 LEU 65 - HB3 ARG 74 far 0 73 0 - 9.3-13.6 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 24 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 poor 13 63 20 - 1.2-3.8 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 3.1-5.6 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 3.7-9.3 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.1-8.6 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.5-5.5 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 5.0-10.6 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 5.1-9.5 QE MET 83 - HB3 GLU 381 far 0 48 0 - 5.3-9.1 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 5.3-8.4 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 5.4-12.2 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 5.8-10.2 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.2-13.5 QE MET 83 - HB2 ARG 374 far 0 63 0 - 6.4-10.7 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.5-8.3 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 7.7-15.3 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 7.7-13.0 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 7.8-11.4 HB3 ARG 74 - HB3 GLU 381 far 0 85 0 - 8.6-13.4 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.7-13.1 HB3 ARG 74 - HB2 ARG 374 far 0 100 0 - 9.0-13.4 HG LEU 86 - HB2 ARG 374 far 0 100 0 - 9.1-12.7 HG3 PRO 112 - HB2 ARG 74 far 0 83 0 - 9.5-15.8 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 6.0-10.3 H LEU 87 + QD ARG 374 far 0 73 0 - 6.7-13.6 Violated in 20 structures by 4.83 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.57: H LEU 73 + QD ARG 74 OK 57 89 65 99 3.8-6.2 289/5.1=63, 6.7/1270=49, 2707/5.9=41, 2703/5.9=39...(11) H ARG 78 - QD ARG 74 poor 19 87 38 60 3.2-7.3 2673/2.1=23, 296/8.4=23, 1025/1641=21, 8.6/2701=7 H LEU 73 - QD ARG 374 far 0 89 0 - 6.0-10.5 H ARG 78 - QD ARG 374 far 0 87 0 - 6.6-12.5 Violated in 8 structures by 0.15 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 15 98 15 - 3.3-6.4 H LEU 84 + HA ARG 374 far 0 98 0 - 6.2-10.2 Violated in 20 structures by 3.18 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 0 out of 5 assignments used, quality = 0.00: H TRP 72 + HA ARG 74 far 14 93 15 - 4.3-5.9 HZ2 TRP 72 + HA ARG 374 far 5 100 5 - 4.5-7.9 H TRP 72 + HA ARG 374 far 0 93 0 - 6.5-9.2 HZ2 TRP 72 + HA ARG 74 far 0 100 0 - 7.5-9.4 H GLU 67 + HA ARG 74 far 0 63 0 - 9.2-12.7 Violated in 17 structures by 0.40 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: H LEU 84 - HB3 ARG 74 poor 13 97 25 54 2.4-6.1 2673/2.5=35, 1080/8313=14, 1082/6.9=10, 1081/6.9=8 H ARG 78 - HB3 ARG 74 far 0 97 0 - 4.3-7.6 H ARG 78 - HB3 ARG 374 far 0 97 0 - 7.0-11.5 H LEU 84 - HB3 ARG 374 far 0 97 0 - 7.5-10.9 H LEU 84 - HB3 GLU 41 far 0 87 0 - 8.8-13.4 H CYS 49 - HB3 GLU 41 far 0 89 0 - 8.9-11.6 Violated in 20 structures by 1.44 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 1 out of 6 assignments used, quality = 0.25: H LEU 84 + QG ARG 74 OK 25 83 38 81 2.1-5.8 2672/2.5=71, 1082/6.4=13, 3.6/2655=12, 1081/6.4=10 H ARG 78 - QG ARG 74 poor 13 100 25 52 3.5-6.7 2714/6.3=18, 296/7.7=16, 300/8.1=13, 4.3/8198=13 H CYS 49 - HG LEU 45 far 3 60 5 - 4.3-7.2 H ARG 78 - QG ARG 374 far 0 100 0 - 5.9-11.5 H LEU 84 - QG ARG 374 far 0 83 0 - 6.4-11.0 H CYS 49 - HG LEU 345 far 0 60 0 - 9.2-17.2 Violated in 20 structures by 4.50 A. Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 2 out of 8 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 + HD2 PRO 75 OK 41 97 45 94 1.4-4.8 3.2/2684=46, 1270/4.8=33, 5.1/313=28, ~2677=26...(14) HD3 ARG 70 - HD2 PRO 75 far 0 83 0 - 4.6-7.4 QD ARG 74 - HD2 PRO 375 far 0 97 0 - 5.3-10.8 HD3 PRO 75 - HD2 PRO 375 far 0 99 0 - 5.4-9.0 HD2 ARG 44 - HD2 PRO 375 far 0 100 0 - 6.9-11.2 HD3 ARG 70 - HD2 PRO 375 far 0 83 0 - 7.2-12.7 HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 7.5-11.9 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + HA PRO 75 far 5 96 5 - 4.2-7.2 HB3 ARG 78 + HA PRO 375 far 0 96 0 - 5.2-9.0 HG3 ARG 70 + HA PRO 75 far 0 96 0 - 7.3-9.0 HG3 ARG 70 + HA PRO 375 far 0 96 0 - 7.8-12.5 Violated in 18 structures by 1.13 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 4.19 A increased from 3.73 A): 1 out of 8 assignments used, quality = 0.66: HB3 ARG 74 + HD3 PRO 75 OK 66 76 88 99 1.8-4.2 2684/1.8=85, 4.8=68, 3.9/2704=52, 1012/2705=26...(13) HG LEU 84 - HD3 PRO 75 far 7 100 8 - 3.7-7.6 HB3 ARG 74 - HD3 PRO 375 far 0 76 0 - 5.3-9.8 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 6.4-10.2 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 6.5-10.5 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 6.5-10.4 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 7.2-12.0 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 7.2-11.1 Violated in 6 structures by 0.12 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 0 out of 9 assignments used, quality = 0.00: ?HB3 LEU 73 + HD3 PRO 75 poor 17 58 30 - 3.0-5.6 HG3 ARG 70 + HD3 PRO 75 far 7 100 8 - 4.3-6.0 ?HB3 LEU 73 + HD3 PRO 375 far 7 58 13 - 3.8-7.0 HB3 ARG 78 + HD3 PRO 375 far 0 100 0 - 4.9-10.1 HG3 ARG 70 + HD3 PRO 375 far 0 100 0 - 4.9-9.3 HB3 ARG 78 + HD3 PRO 75 far 0 100 0 - 5.9-9.1 HB2 ARG 44 + HD3 PRO 375 far 0 60 0 - 8.3-14.9 HB3 LEU 68 + HD3 PRO 75 far 0 90 0 - 8.9-10.9 HB2 ARG 44 + HD3 PRO 75 far 0 60 0 - 9.4-12.8 Violated in 17 structures by 0.48 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.49: ?HB3 LEU 73 + HD3 PRO 75 OK 35 91 45 86 3.0-5.6 998/2704=37, 752/2703=35, 1905/2688=27, 235/6.7=22...(7) HB2 LEU 73 + HD3 PRO 75 OK 21 95 23 98 3.2-6.5 1.8/2681=69, 4.6/2704=56, 4.0/2703=52, 6.8/2677=31...(8) ?HB3 LEU 73 - HD3 PRO 375 poor 18 91 20 - 3.8-7.0 HB2 LEU 73 - HD3 PRO 375 lone 7 95 40 17 2.5-6.5 242/7.8=5, 1.8/2681=4, 243/7.8=4, 998/4.8=3 Violated in 18 structures by 0.83 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 4.45 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.92: QD1 LEU 84 + HD3 PRO 75 OK 92 100 93 100 1.7-4.6 3006/1.8=94, 2697/2.9=72, 2996/2688=65, 8315=64...(14) ?HB3 LEU 73 - HD3 PRO 75 poor 17 95 38 48 3.0-5.6 1003/2704=28, 1918/6.9=14, 1932/6.9=10, 1901/7.6=6 ?HB3 LEU 73 - HD3 PRO 375 far 17 95 18 - 3.8-7.0 QD1 LEU 87 - HD3 PRO 75 far 10 100 10 - 4.1-6.8 QD1 LEU 84 - HD3 PRO 375 far 2 100 3 - 4.7-7.8 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 5.5-8.9 QD1 LEU 65 - HD3 PRO 75 far 0 98 0 - 9.5-13.1 Violated in 4 structures by 0.09 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.51: ?HB3 LEU 73 + HD3 PRO 75 OK 51 100 53 98 3.0-5.6 999/2704=86, 753/2703=42, 1904/2688=24, 1894/6.9=19...(10) ?HB3 LEU 73 - HD3 PRO 375 lone 3 100 23 14 3.8-7.0 1895/7.8=5, 1933/8315=4, 1911/2679=3, 1904/1188=1 QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.4-11.5 Violated in 19 structures by 1.83 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 0 out of 8 assignments used, quality = 0.00: HG3 ARG 70 + HD2 PRO 75 far 17 100 18 - 3.7-5.9 ?HB3 LEU 73 + HD2 PRO 75 far 3 58 5 - 4.2-6.9 HB3 ARG 78 + HD2 PRO 375 far 0 100 0 - 5.0-11.3 HB3 ARG 78 + HD2 PRO 75 far 0 100 0 - 5.8-9.2 HG3 ARG 70 + HD2 PRO 375 far 0 100 0 - 6.3-11.0 HB2 ARG 44 + HD2 PRO 375 far 0 60 0 - 8.7-15.1 HB3 LEU 68 + HD2 PRO 75 far 0 90 0 - 9.4-10.8 Violated in 18 structures by 0.62 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.68: QD1 LEU 84 + HD2 PRO 75 OK 68 93 73 100 1.5-3.9 3006=93, 2697/2.9=64, 8315/1.8=58, 2996/2687=53...(15) ?HB3 LEU 73 - HD2 PRO 75 far 2 96 3 - 4.2-6.9 QD1 LEU 87 - HD2 PRO 75 far 2 93 3 - 4.4-7.4 QD1 LEU 84 - HD2 PRO 375 far 0 93 0 - 5.4-8.6 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 6.5-10.0 QD1 LEU 65 - HD2 PRO 75 far 0 100 0 - 9.6-12.6 Violated in 16 structures by 0.55 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.74: HB3 ARG 74 + HD2 PRO 75 OK 74 76 100 97 1.6-3.9 2677/1.8=65, 4.8=52, 3.9/313=50, 1012/310=29...(11) HG LEU 84 - HD2 PRO 75 far 5 100 5 - 3.5-6.6 HB3 ARG 74 - HD2 PRO 375 far 0 76 0 - 6.0-11.1 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 6.3-11.4 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 6.6-11.0 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 7.5-12.0 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 8.0-11.8 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 8.1-12.2 Violated in 2 structures by 0.00 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 10 assignments used, quality = 0.99: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 + HD2 PRO 75 OK 37 89 48 88 1.7-4.7 2.5/2687=50, ~2688=33, 995/313=25, 2573/3006=22...(7) QB GLU 76 - HD2 PRO 375 far 2 100 3 - 3.1-8.4 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 4.0-9.8 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.0-6.2 QG PRO 75 - HD2 PRO 375 far 0 98 0 - 5.6-9.1 QB ARG 70 - HD2 PRO 375 far 0 89 0 - 6.1-10.3 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 6.2-10.5 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 8.6-14.3 HB2 GLU 81 - HD2 PRO 375 far 0 87 0 - 9.3-14.3 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 8 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 PRO 40 - HD2 PRO 375 far 0 87 0 - 4.7-11.9 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 5.5-10.1 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 5.7-9.4 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 7.0-11.2 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 8.6-13.3 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 8.8-13.3 QB GLU 85 - HD2 PRO 375 far 0 57 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.50: HA ARG 70 + HD2 PRO 75 OK 50 100 50 99 3.4-4.8 2688/1.8=77, 2996/3006=66, 314/313=59, 319/2707=37...(11) HA ARG 70 - HD2 PRO 375 far 0 100 0 - 7.2-10.1 Violated in 20 structures by 1.01 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 2 assignments used, quality = 0.56: HA ARG 70 + HD3 PRO 75 OK 56 99 58 99 2.5-4.9 2687/1.8=74, 314/2704=49, 2996/8315=47, 1188=40...(12) HA ARG 70 - HD3 PRO 375 far 0 99 0 - 6.5-9.2 Violated in 16 structures by 0.82 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 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 HA GLN 71 - HD3 PRO 75 poor 10 76 33 41 2.3-4.5 5.4/2688=22, 6.4/2703=14, 4.9/1010=6, 2.9/273=4 HD2 PRO 75 - HD3 PRO 375 far 0 100 0 - 5.4-9.0 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 6.4-9.8 HA GLN 71 - HD3 PRO 375 far 0 76 0 - 7.8-11.0 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 8.1-14.3 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 3 assignments used, quality = 0.00: HB2 LYS 80 + HA PRO 75 poor 20 100 20 - 2.9-5.1 HB2 LYS 80 + HA PRO 375 far 0 100 0 - 7.5-11.3 QB ARG 66 + HA PRO 75 far 0 99 0 - 8.7-11.3 Violated in 17 structures by 0.59 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 8 assignments used, quality = 0.00: HB3 ARG 74 + HA PRO 75 far 0 99 0 - 3.8-5.8 HG LEU 84 + HA PRO 75 far 0 95 0 - 4.5-8.3 HB3 ARG 74 + HA PRO 375 far 0 99 0 - 7.5-11.7 HG LEU 84 + HA PRO 375 far 0 95 0 - 8.0-12.9 HG LEU 86 + HA PRO 75 far 0 100 0 - 8.3-14.3 HG LEU 87 + HA PRO 75 far 0 100 0 - 8.3-12.8 HG LEU 86 + HA PRO 375 far 0 100 0 - 8.7-11.3 HG LEU 87 + HA PRO 375 far 0 100 0 - 9.2-13.8 Violated in 20 structures by 1.23 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.22: QG1 VAL 77 + HA PRO 75 OK 22 100 25 88 3.2-5.1 2764/2714=42, 2770/3.5=32, 2763/6.4=22, 2779/7.2=17...(10) QG2 VAL 77 - HA PRO 75 far 17 95 18 - 3.7-6.2 QG1 VAL 77 - HA PRO 375 poor 12 100 23 53 1.7-6.0 ~1731=31, 3146/3.5=15, 8196/8.8=12, 2770/3.5=8 QG2 VAL 77 - HA PRO 375 far 12 95 13 - 3.2-6.7 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 6.5-10.2 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.7-10.5 Violated in 18 structures by 0.36 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 5.31 A increased from 4.48 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 84 + HA PRO 75 OK 91 98 93 100 3.3-5.1 3007=97, 2697/2.2=97, 1636/1643=86, 3006/3.6=85...(13) QD1 LEU 84 - HA PRO 375 far 2 98 3 - 5.4-9.3 ?HB3 LEU 73 - HA PRO 375 far 2 96 3 - 5.6-9.5 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 5.9-10.0 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 7.1-10.6 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 4 assignments used, quality = 0.00: HB2 LYS 80 - QB PRO 75 poor 19 100 38 51 1.6-4.5 3.3/2879=22, 2860/2697=17, 4.8/2873=15, 4.8/2874=11 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.8-9.9 HB2 LYS 80 - QB PRO 375 far 0 100 0 - 8.5-11.6 QB ARG 66 - QB PRO 375 far 0 99 0 - 8.8-11.9 Violated in 16 structures by 0.51 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.41: QD1 LEU 84 + QB PRO 75 OK 41 98 43 99 2.2-5.5 3007/2.2=71, 3006/2.9=68, 8315/2.9=49, 2860/2696=39...(12) QD1 LEU 84 - QB PRO 375 far 5 98 5 - 4.3-9.3 QD1 LEU 87 - QB PRO 75 far 0 98 0 - 5.2-8.9 QD1 LEU 87 - QB PRO 375 far 0 98 0 - 5.8-9.8 Violated in 11 structures by 0.32 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 4 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 - 6.4-8.1 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.0-12.0 HA GLN 107 - HG LEU 393 far 0 73 0 - 9.8-15.8 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 17 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA GLN 105 - HG LEU 93 poor 12 58 20 - 2.0-6.2 HA PRO 112 - HG LEU 393 far 5 73 8 - 2.0-10.4 HA GLN 71 - QG PRO 75 lone 5 76 50 13 1.2-3.7 2689/2.2=7, ~273=6 HA PRO 112 - HG LEU 93 far 4 73 5 - 3.1-7.8 HB3 SER 111 - HG LEU 393 far 0 95 0 - 4.8-14.4 HB3 SER 111 - HG LEU 93 far 0 95 0 - 4.9-11.1 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.3-7.5 HB3 SER 79 - QG PRO 375 far 0 100 0 - 5.6-12.2 HD2 PRO 75 - QG PRO 375 far 0 100 0 - 5.6-9.1 HA GLN 71 - QG PRO 375 far 0 76 0 - 6.5-10.8 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.6-9.7 QA GLY 121 - HG LEU 393 far 0 66 0 - 7.7-12.4 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.3-11.8 HA PHE 92 - HG LEU 393 far 0 94 0 - 8.5-12.9 HA GLN 105 - HG LEU 393 far 0 58 0 - 8.7-15.7 HA ILE 100 - HG LEU 393 far 0 94 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.98: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-3.5 2.9=100 QD ARG 74 + QB PRO 75 OK 34 99 35 97 2.7-6.5 1270/6.0=43, ~2684=39, ~2677=37, 7.4=27...(13) QD ARG 74 - QB PRO 375 far 5 99 5 - 4.5-9.8 HD3 PRO 75 - QB PRO 375 far 2 97 3 - 4.0-9.4 HD3 ARG 70 - QB PRO 75 far 0 71 0 - 6.7-9.5 HD3 ARG 70 - QB PRO 375 far 0 71 0 - 6.9-12.4 HD2 ARG 44 - QB PRO 375 far 0 99 0 - 8.1-12.9 HD2 ARG 44 - QB PRO 75 far 0 99 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 2 out of 8 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 75 OK 21 97 23 95 2.1-6.0 ~2684=37, ~2677=35, 1270/5.9=33, 2675/2.2=25...(13) QD ARG 74 - QG PRO 375 far 5 97 5 - 4.1-9.4 HD3 PRO 75 - QG PRO 375 far 2 99 3 - 4.1-8.1 HD3 ARG 70 - QG PRO 75 far 0 83 0 - 5.1-8.3 HD3 ARG 70 - QG PRO 375 far 0 83 0 - 5.2-11.5 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 6.3-10.4 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 6.7-11.7 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.52: H LEU 73 + HD3 PRO 75 OK 52 100 53 100 1.7-3.6 2707/1.8=86, 290/2704=76, 319/2688=56, 4.0/2681=53...(16) H LEU 73 - HD3 PRO 375 far 10 100 10 - 4.2-7.5 Violated in 20 structures by 1.48 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.65: H ARG 74 + HD3 PRO 75 OK 65 100 65 100 1.3-2.5 313/1.8=89, 994=68, 314/2688=49, 3.9/2677=48...(17) H ARG 74 - HD3 PRO 375 far 0 100 0 - 4.9-7.7 Violated in 16 structures by 0.46 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 2.6-4.0 310/1.8=93, 5.6=87, 2719/2.2=86, 1012/4.8=66...(13) H GLU 76 - HD3 PRO 375 far 10 97 10 - 5.1-9.8 Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.60: H ARG 74 + HD2 PRO 75 OK 60 100 60 100 2.0-3.4 313=100, 994/1.8=89, 3.9/2684=53, 314/2687=49...(17) H ARG 74 - HD2 PRO 375 far 0 100 0 - 5.4-8.2 Violated in 16 structures by 0.47 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.47: H LEU 73 + HD2 PRO 75 OK 47 100 48 100 2.4-5.1 290/313=79, 2703/1.8=73, 319/2687=55, 6.7/2684=33...(12) H LEU 73 - HD2 PRO 375 far 0 100 0 - 5.4-8.3 Violated in 20 structures by 1.94 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.40 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.76: H ARG 78 + HA PRO 75 OK 76 83 98 94 3.0-4.3 306/3.5=45, 1647/1643=41, 2764/2694=37, 300/5.3=27...(9) H LEU 84 - HA PRO 75 far 0 100 0 - 5.4-8.6 H ARG 78 - HA PRO 375 far 0 83 0 - 6.1-8.5 H LEU 84 - HA PRO 375 far 0 100 0 - 7.6-12.7 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 3.0-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 5.6-11.3 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 6 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 1.9-4.5 767/2.1=91, 765/3.0=77, 3300/2.1=73, 2.9/389=72...(16) H LEU 62 - HG LEU 393 far 0 85 0 - 6.4-11.7 H LEU 93 - HG LEU 393 far 0 97 0 - 7.2-13.2 H LEU 62 - HG LEU 93 far 0 85 0 - 7.4-11.6 H LEU 45 - QG PRO 75 far 0 71 0 - 9.5-12.4 H GLN 64 - HG LEU 393 far 0 95 0 - 9.6-15.1 Violated in 1 structures by 0.00 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 1.7-3.2 4.8=100 H GLU 76 - QG PRO 375 far 15 100 15 - 3.4-7.3 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 10 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 93 95 100 98 1.9-2.8 3.2=70, 1611/1.8=52, 1617/3.9=27, 4.0/233=25...(18) QQG VAL 104 - HG13 ILE 100 far 5 92 5 - 3.0-6.2 QD1 LEU 122 - HG13 ILE 100 far 2 87 3 - 3.1-8.1 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.6-9.6 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 5.7-8.4 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 6.2-9.5 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 6.9-9.8 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 7.6-11.1 QD2 LEU 122 - HG13 ILE 400 far 0 85 0 - 9.5-15.5 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 5 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 5.2-7.4 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 5.2-8.1 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 8.1-11.1 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.4-10.5 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 - 5.7-8.4 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 4 assignments used, quality = 0.00: QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 7.3-10.0 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 8.1-10.6 QD1 LEU 65 + QD1 ILE 400 far 0 98 0 - 9.0-11.0 QD2 LEU 89 + QD1 ILE 400 far 0 71 0 - 9.2-12.6 Violated in 20 structures by 5.05 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 13 assignments used, quality = 0.00: HB2 GLN 101 - QD1 ILE 400 poor 20 99 20 - 2.7-5.7 HG3 GLN 101 - QD1 ILE 400 poor 15 96 33 47 1.9-5.9 1.8/3504=18, 3.0/3512=17, 4093=6, 4093/3.2=4...(9) HB2 GLN 101 - QD1 ILE 100 far 12 99 13 - 2.6-5.5 HG3 GLN 101 - QD1 ILE 100 far 12 96 13 - 3.2-6.4 HB3 PRO 58 - QD1 ILE 100 far 10 97 10 - 3.2-5.2 QB GLU 99 - QD1 ILE 100 far 2 85 3 - 3.0-5.6 HB3 PRO 58 - QD1 ILE 400 far 0 97 0 - 4.1-6.7 QB GLN 105 - QD1 ILE 100 far 0 57 0 - 5.6-9.0 QB GLU 99 - QD1 ILE 400 far 0 85 0 - 5.9-8.4 QB GLN 105 - QD1 ILE 400 far 0 57 0 - 6.0-9.3 HB2 GLU 125 - QD1 ILE 100 far 0 99 0 - 8.1-12.3 QG PRO 126 - QD1 ILE 100 far 0 100 0 - 9.2-13.8 HB2 GLU 125 - QD1 ILE 400 far 0 99 0 - 9.8-17.6 Violated in 15 structures by 0.35 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.96: HG2 PRO 97 + QD1 ILE 100 OK 95 97 98 100 1.3-3.3 2.3/2728=63, 3386/2.1=39, 2.3/2731=38, 1748/3472=32...(23) HB VAL 119 + QD1 ILE 100 OK 30 73 75 55 1.6-4.8 ~3953=32, 3.0/2730=29, ~3945=8 HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 4.3-7.5 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 6.5-11.5 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 6.7-9.3 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.7-9.3 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 9.2-16.2 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.33 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 1.7-4.8 3.0/2728=96, 3395/2.1=86, 2.3/2726=75, 246/3488=72...(22) HB2 PRO 97 - QD1 ILE 400 lone 3 97 35 9 3.6-6.3 7.1/3487=7, 3396=2 HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 8.0-12.4 Violated in 3 structures by 0.01 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.5-2.9 2.3/2726=47, 1.8/2731=42, 3327/3472=38, 3478/2.1=32...(22) HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 4.0-6.4 QD ARG 103 - QD1 ILE 100 far 0 99 0 - 5.2-7.9 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 7.3-11.6 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 8.4-15.2 HB2 PHE 50 - QD1 ILE 100 far 0 81 0 - 8.7-13.2 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 8.9-10.6 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.30 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.87: QD ARG 123 + QD1 ILE 100 OK 87 100 98 89 2.2-4.3 4026=63, 4040/3485=39, ~4039=23, ~3554=13...(8) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 5.3-9.1 Violated in 1 structures by 0.00 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 5.00 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.76: HA VAL 119 + QD1 ILE 100 OK 76 92 95 87 2.8-5.2 ~3953=53, 3948/3472=51, 3945/2.1=29, 3.0/2726=22 HA VAL 119 - QD1 ILE 400 far 0 92 0 - 7.8-9.9 Violated in 2 structures by 0.03 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 18 assignments used, quality = 0.97: HD2 PRO 97 + QD1 ILE 100 OK 95 100 95 100 2.7-4.2 1.8/2728=80, 3412=63, 2.3/2726=54, 3375/2.1=35...(22) HD3 PRO 58 + QD1 ILE 100 OK 41 100 55 74 1.8-4.0 3483/631=38, 2160/3485=16, 2161/3486=13, 1751/3472=12...(10) HD3 PRO 58 - QD1 ILE 400 lone 7 100 45 16 1.9-4.2 3481/2.1=8, 2160/237=6, 1108/3374=2 HA GLU 54 - QD1 ILE 100 far 5 92 5 - 2.8-7.2 HD2 PRO 97 - QD1 ILE 400 far 2 100 3 - 2.8-6.6 HA3 GLY 94 - QD1 ILE 400 far 2 63 3 - 3.7-6.7 HD3 PRO 98 - QD1 ILE 400 lone 1 85 38 2 2.0-4.8 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 4.2-7.7 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 4.2-7.0 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 4.7-9.8 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 6.4-8.8 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 8.0-13.8 HA GLU 113 - QD1 ILE 400 far 0 87 0 - 8.2-12.5 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.3-11.6 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 8.5-11.3 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 9.0-14.0 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 9.1-19.4 HD3 PRO 112 - QD1 ILE 100 far 0 97 0 - 10.0-13.2 Violated in 1 structures by 0.03 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.37 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.3-4.2 4.2=100 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 7.3-9.0 HA ILE 100 - QD1 ILE 400 far 0 99 0 - 7.4-9.1 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 8.4-10.0 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 4.05 A increased from 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 3.3-3.9 3.9=100 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 2.7-2.9 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 7.1-11.2 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 1.5-4.2 1005=97, 3.0/2744=80, 1011/1.8=80, 294/5.0=56...(10) H GLU 76 - HG2 GLU 376 far 0 100 0 - 5.1-9.7 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 2.1-3.0 3.1=100 H GLU 76 - QB GLU 376 far 0 100 0 - 4.7-10.2 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 2.1-4.5 1011=99, 1005/1.8=85, 294/2755=61, ~2744=56...(11) H GLU 76 - HG3 GLU 376 far 10 100 10 - 3.8-11.4 Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.04 A increased from 3.40 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 2.7-4.1 3.9=100 HG3 GLU 76 - HA GLU 376 far 2 100 3 - 4.0-12.5 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 6.7-14.8 HG2 PRO 40 - HA GLU 376 far 0 81 0 - 8.5-16.1 HG2 GLU 41 - HA GLU 76 far 0 63 0 - 9.3-17.8 HB2 PRO 38 - HA GLU 76 far 0 81 0 - 9.6-19.1 Violated in 5 structures by 0.03 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 = 0.97: HG2 GLU 76 + HA GLU 76 OK 97 99 100 98 2.7-3.7 2748=88, 2737/3.0=42, ~1011=29, ~2741=28...(7) HG2 GLU 76 - HA GLU 376 far 0 99 0 - 4.6-11.9 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 9.1-12.9 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 6 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLU 76 - QB GLU 376 far 2 100 3 - 3.3-10.9 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 4.4-12.4 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 6.1-12.4 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 7.1-14.9 HB2 PRO 38 - QB GLU 76 far 0 81 0 - 8.3-15.6 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 4 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.5 2.5=100 HG2 GLU 76 - QB GLU 376 far 0 99 0 - 4.1-10.1 HG2 GLU 67 - QB GLU 76 far 0 85 0 - 9.8-16.6 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 4.20 A increased from 3.96 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.7-4.1 3.9=100 HA GLU 76 - HG3 GLU 376 far 2 100 3 - 4.0-12.5 HA ARG 103 - QG GLU 125 far 2 71 3 - 3.2-13.6 HA LEU 118 - QG GLU 125 far 0 81 0 - 4.7-14.4 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 5.6-11.7 HA ARG 103 - QG GLU 425 far 0 71 0 - 5.9-18.5 HA2 GLY 57 - QG GLU 125 far 0 76 0 - 7.1-13.1 HA3 GLY 39 - HG3 GLU 376 far 0 93 0 - 8.4-14.8 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 8.6-16.2 HA GLU 60 - QG GLU 125 far 0 50 0 - 8.7-18.1 HA GLU 67 - HG3 GLU 376 far 0 92 0 - 9.0-15.2 Violated in 0 structures by 0.00 A. Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.86 A increased from 3.64 A): 1 out of 6 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.7-3.7 2744=99, 3.0/1005=48, ~1011=32, ~2741=31...(7) HA GLU 76 - HG2 GLU 376 far 0 100 0 - 4.6-11.9 HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 6.3-12.8 HA3 GLY 39 - HG2 GLU 376 far 0 93 0 - 9.3-15.8 HA GLU 67 - HG2 GLU 376 far 0 92 0 - 9.8-14.6 HA GLU 67 - HG2 GLU 76 far 0 92 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLU 76 - HG3 GLU 376 far 0 99 0 - 3.6-10.7 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 4.5-17.5 QG GLN 105 - QG GLU 425 far 0 80 0 - 4.5-13.8 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 6.3-13.1 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 7.9-16.0 QG GLN 105 - QG GLU 125 far 0 80 0 - 8.0-16.3 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 5 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 - 3.6-10.7 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 5.8-11.8 HG2 PRO 40 - HG2 GLU 376 far 0 81 0 - 5.9-14.0 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 4.47 A increased from 3.58 A): 1 out of 18 assignments used, quality = 0.86: QG1 VAL 77 + HG3 GLU 76 OK 86 93 93 100 2.3-4.8 2754/1.8=96, 4.0/2755=49, 8200=41, 2770/1011=32...(8) QD2 LEU 122 - QG GLU 125 poor 18 60 30 - 2.1-7.8 QG2 VAL 77 - HG3 GLU 76 far 17 100 18 - 3.8-6.0 QG1 VAL 77 - HG3 GLU 376 far 12 93 13 - 2.8-7.3 QD1 LEU 122 - QG GLU 125 far 8 62 13 - 2.0-8.8 QG2 VAL 77 - HG3 GLU 376 far 7 100 8 - 3.0-9.4 QG2 ILE 100 - QG GLU 125 far 2 76 3 - 4.4-9.5 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 5.5-13.6 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.0-10.3 QQG VAL 104 - QG GLU 425 far 0 68 0 - 6.5-14.2 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 6.5-11.5 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 8.3-13.1 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 8.6-17.3 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 9.2-16.2 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 9.5-17.0 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 9.8-19.1 Violated in 2 structures by 0.03 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.88: QG1 VAL 77 + HG2 GLU 76 OK 88 93 98 97 1.9-3.6 2779=79, 2753/1.8=48, 2763/5.0=27, 5.7/2744=22...(8) QG2 VAL 77 - HG2 GLU 76 far 12 100 13 - 2.3-5.6 QG1 VAL 77 - HG2 GLU 376 far 9 93 10 - 1.8-7.6 QG2 VAL 77 - HG2 GLU 376 far 2 100 3 - 3.5-10.2 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 7.7-12.5 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 9.0-13.4 Violated in 1 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.97: H VAL 77 + HG3 GLU 76 OK 97 100 98 100 3.1-4.7 1015/1.8=90, 1017/2.5=85, 5.0=85, 294/1011=65...(10) H ARG 123 - QG GLU 125 far 6 62 10 - 4.4-8.8 H VAL 77 - HG3 GLU 376 far 0 100 0 - 5.6-11.5 H ALA 117 - QG GLU 125 far 0 54 0 - 6.7-17.1 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 2.7-4.0 4.0=100 H VAL 77 - QB GLU 376 far 10 97 10 - 4.3-10.0 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 2.7-3.4 3.6=100 H VAL 77 - HA GLU 376 far 0 97 0 - 6.5-11.2 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.13 A increased from 3.88 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.3-4.0 1024=99, 1738/2.1=68, 295/2774=66, 2764/2.1=58...(14) H LEU 84 - HB VAL 77 far 0 83 0 - 5.6-11.6 H LEU 84 - HB VAL 377 far 0 83 0 - 5.6-12.5 H ARG 78 - HB VAL 377 far 0 100 0 - 6.5-9.2 Violated in 5 structures by 0.03 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 10 assignments used, quality = 0.97: QD PHE 92 + QG1 VAL 88 OK 97 100 98 100 2.3-5.2 150=63, 1852/8202=49, 2308/2262=38, 4.5/1169=38...(18) HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 5.4-9.1 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 5.8-8.3 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 5.9-7.5 H LEU 96 - QG1 VAL 88 far 0 91 0 - 6.9-10.3 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 7.6-10.2 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.6-10.3 H PHE 50 - QG1 VAL 88 far 0 70 0 - 7.8-10.8 H LEU 96 - QG1 VAL 388 far 0 91 0 - 8.6-11.3 H PHE 50 - QG1 VAL 388 far 0 70 0 - 8.8-12.1 Violated in 2 structures by 0.02 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 47 + QG1 VAL 88 far 6 84 8 - 3.9-6.6 QD PHE 47 + QG1 VAL 388 far 2 84 3 - 5.0-8.2 QD PHE 47 + QG1 VAL 77 far 0 85 0 - 9.8-12.4 Violated in 18 structures by 0.94 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 5.34 A increased from 4.50 A): 3 out of 18 assignments used, quality = 0.99: QE PHE 47 + QG1 VAL 88 OK 97 99 98 100 3.4-5.6 95/3.2=88, 316/2.1=82, ~88=65, ~3153=59...(16) H GLU 67 + QG1 VAL 88 OK 39 93 43 100 4.1-6.0 3.8/8199=87, 210/2767=69, 4.5/2412=60, 3.6/2430=57...(10) QE PHE 47 + QG1 VAL 388 OK 29 99 33 90 3.2-6.5 2397/8282=55, 2310/2262=26, 425/2769=16, 98/1159=13...(13) HZ2 TRP 72 - QG1 VAL 88 far 12 98 13 - 5.2-7.1 H TRP 72 - QG1 VAL 77 poor 9 63 60 24 2.4-6.6 291/1004=21, 237/8198=3 HH2 TRP 72 - QG1 VAL 88 far 7 73 10 - 4.8-7.9 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 5.7-8.9 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 5.9-8.3 H TRP 72 - QG1 VAL 377 far 0 63 0 - 6.1-9.2 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 6.2-9.9 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 6.2-8.1 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 6.5-11.0 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 6.8-7.8 H GLU 67 - QG1 VAL 388 far 0 93 0 - 7.5-9.9 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.6-11.1 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 9.7-12.5 H GLU 67 - QG1 VAL 377 far 0 93 0 - 9.8-13.2 H TRP 72 - QG1 VAL 388 far 0 62 0 - 9.9-12.1 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 1.6-2.4 4.0=82, 2.9/672=71, 2774/2.1=67, 1737/2.1=66...(13) H VAL 77 - QG1 VAL 377 far 5 97 5 - 3.9-6.3 H GLY 94 - QG1 VAL 388 far 0 88 0 - 4.5-8.0 H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.1-8.1 H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.8-7.3 H ALA 61 - QG1 VAL 388 far 0 100 0 - 6.2-9.5 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 8 assignments used, quality = 0.82: H ARG 78 + QG1 VAL 77 OK 82 87 95 100 1.7-3.7 4.3=78, 1738/2.1=72, 3.6/672=65, 1024/2.1=57...(17) H ARG 78 - QG1 VAL 377 far 2 87 3 - 4.2-7.7 H LEU 84 - QG1 VAL 377 far 0 100 0 - 5.1-9.6 H LEU 84 - QG1 VAL 77 far 0 100 0 - 5.2-9.4 H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.6-8.9 H LEU 84 - QG1 VAL 388 far 0 100 0 - 7.8-10.6 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.0-11.7 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.6-12.8 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 9 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.1-3.4 4.1=90, 3159/2.1=62, 365/4.0=46, 4.6/8205=32...(17) H LEU 89 - QG1 VAL 388 far 3 70 5 - 3.8-7.1 H SER 79 - QG1 VAL 77 far 2 99 3 - 3.9-6.9 H SER 79 - QG1 VAL 377 far 0 99 0 - 5.8-10.0 H LEU 68 - QG1 VAL 88 far 0 82 0 - 6.0-8.5 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.3-8.0 H ALA 116 - QG1 VAL 388 far 0 65 0 - 7.5-10.0 H LEU 68 - QG1 VAL 388 far 0 82 0 - 8.2-11.9 H LEU 68 - QG1 VAL 77 far 0 83 0 - 9.5-12.9 Violated in 0 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 3 assignments used, quality = 0.74: H SER 79 + QG2 VAL 77 OK 74 99 75 100 3.1-6.2 1036=94, 1035/1729=89, 4.6/1738=74, 328/5.7=62...(13) H SER 79 - QG2 VAL 377 far 0 99 0 - 6.9-10.7 H LEU 68 - QG2 VAL 77 far 0 83 0 - 9.8-13.1 Violated in 10 structures by 0.22 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.77 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.92: H ARG 66 + QG1 VAL 88 OK 92 97 95 100 1.4-4.1 945=92, 944/2.1=90, 941/8199=86, ~8234=60...(20) H ARG 66 - QG1 VAL 388 far 0 97 0 - 6.2-8.1 Violated in 7 structures by 0.12 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 1.9-3.7 4.0=98, 3161/2.1=84, 3160/2.1=71, 401/4.1=48...(19) H VAL 88 - QG1 VAL 388 poor 9 97 23 39 3.4-6.1 1124/2262=10, 3093/6.2=8, 1123/8282=8, 405/8205=6...(7) H VAL 88 - QG1 VAL 377 far 0 97 0 - 9.4-13.1 H VAL 88 - QG1 VAL 77 far 0 97 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.98: H PHE 92 + QG1 VAL 88 OK 97 100 98 100 1.9-4.4 1169=68, 1165/2.1=55, 3158/3.2=50, 4.5/2760=48...(14) H PHE 92 + QG1 VAL 388 OK 47 100 50 95 2.7-5.1 1166/3796=62, 2401/8282=50, 1169=31, 2317/2262=22...(13) 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 = 0.94: H GLU 76 + QG1 VAL 77 OK 92 100 93 100 2.5-3.6 1741/2.1=87, 294/2763=77, 1005/2779=66, 1007=59...(12) H GLU 76 + QG1 VAL 377 OK 22 100 50 44 1.8-5.0 3.5/2694=26, 4.8/3146=16, 1007=10 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 2.8-2.9 2.9=100 H VAL 77 - HA VAL 377 far 0 97 0 - 5.5-9.9 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 4 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.2-3.6 3.6=100 H ARG 78 - HA VAL 377 far 0 87 0 - 7.0-11.5 H LEU 84 - HA VAL 377 far 0 100 0 - 8.0-14.2 H LEU 84 - HA VAL 77 far 0 100 0 - 8.3-12.2 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 = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.5-3.8 4.0=90, 2763/2.1=71, 1737/2.1=68, 295/2759=52...(15) H VAL 77 - HB VAL 377 far 0 97 0 - 5.1-8.5 Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.57 A increased from 3.66 A): 2 out of 12 assignments used, quality = 0.91: QE MET 83 + HB VAL 77 OK 84 97 88 100 1.7-5.2 1638=95, 1645/2776=53, 1647/4.4=41, 1018/4.0=26...(14) HG2 ARG 78 + HB VAL 77 OK 45 90 50 100 2.4-7.1 2.9/2776=57, 1.8/2792=55, ~1729=53, 2817/2.1=51...(13) HB3 ARG 74 - HB VAL 77 poor 11 95 33 34 3.4-7.5 1012/7.3=23, ~8198=15 HB3 ARG 74 - HB VAL 377 far 5 95 5 - 4.5-9.2 QB LEU 84 - HB VAL 377 far 5 60 8 - 4.5-11.0 QE MET 83 - HB VAL 377 far 2 97 3 - 4.9-8.5 QB LEU 84 - HB VAL 77 far 0 60 0 - 5.2-12.0 HG LEU 87 - HB VAL 377 far 0 73 0 - 7.6-14.2 HG LEU 87 - HB VAL 77 far 0 73 0 - 7.7-13.7 HG LEU 86 - HB VAL 77 far 0 81 0 - 7.9-14.5 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 8.4-13.5 HB2 LEU 86 - HB VAL 77 far 0 83 0 - 8.5-16.6 Violated in 3 structures by 0.05 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 5.01 A increased from 4.22 A): 1 out of 9 assignments used, quality = 0.95: HB3 ARG 78 + HB VAL 77 OK 95 100 95 100 3.4-5.4 1729/2.1=99, 1645/1638=92, 1026/2759=75, 2.9/2792=59...(10) HB3 LYS 80 - HB VAL 377 poor 14 71 20 - 2.3-10.9 ?HB3 LEU 73 - HB VAL 77 far 7 59 13 - 5.0-8.9 HG3 ARG 70 - HB VAL 377 far 2 100 3 - 4.9-12.1 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 7.0-11.4 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 8.2-11.8 HB2 ARG 44 - HB VAL 77 far 0 81 0 - 8.4-16.4 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 8.4-11.7 Violated in 1 structures by 0.06 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 6.2-10.7 HB2 LEU 87 + QG2 VAL 377 far 0 71 0 - 7.3-12.2 Violated in 20 structures by 4.30 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 16 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 3.8-7.3 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 4.1-7.1 HB VAL 77 - QG1 VAL 377 far 0 81 0 - 4.1-7.5 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 4.3-6.6 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 5.5-8.9 HG3 GLU 81 - QG1 VAL 377 far 0 99 0 - 6.7-12.1 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 7.2-10.8 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 7.5-12.2 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 7.6-13.2 HG3 GLU 41 - QG1 VAL 88 far 0 86 0 - 7.8-11.6 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.4-11.5 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.8-10.9 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 9.0-12.3 HG3 GLU 41 - QG1 VAL 377 far 0 87 0 - 9.1-14.7 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.49 A increased from 3.10 A): 1 out of 14 assignments used, quality = 0.79: HG2 GLU 76 + QG1 VAL 77 OK 79 85 98 96 1.9-3.6 2754=75, 1.8/2753=43, 1015/2763=33, 1005/2770=20...(8) HG2 GLU 76 - QG1 VAL 377 far 8 85 10 - 1.8-7.6 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.0-8.8 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 6.1-8.3 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.0-8.8 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 7.0-10.9 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.5-9.9 HG2 GLU 85 - QG1 VAL 377 far 0 78 0 - 8.0-12.5 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 8.3-11.0 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 8.4-11.5 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 8.6-12.2 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 9.2-12.4 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 9.2-11.1 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 9.5-12.6 Violated in 2 structures by 0.01 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.50 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.66: HG2 MET 83 + HB2 ARG 78 OK 66 97 68 100 2.7-5.8 2946/1.8=89, ~1645=78, ~2953=71, 3.3/277=44...(8) HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 9.9-13.5 Violated in 1 structures by 0.02 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 1.9-3.8 3.5=100 QB PRO 40 - HB3 ARG 78 poor 15 68 23 - 4.3-7.9 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 6.4-12.5 HD3 ARG 78 - HB3 ARG 378 far 0 97 0 - 8.5-14.1 HB2 ASP 37 - HB3 ARG 78 far 0 57 0 - 9.8-15.5 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 5 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 87 - HB3 ARG 78 far 0 90 0 - 8.1-14.2 HB2 ARG 78 - HB3 ARG 378 far 0 100 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 + HB3 ARG 78 far 0 71 0 - 7.3-13.0 Violated in 20 structures by 4.54 A. Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.0-3.3 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 8 78 10 - 5.2-8.7 HE2 LYS 80 - HB3 ARG 378 far 4 78 5 - 4.7-9.6 HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 8.3-15.1 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 2 assignments used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.5-3.0 3.0=100 HA ARG 78 - HB3 ARG 378 far 0 99 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.79 A increased from 4.26 A): 2 out of 8 assignments used, quality = 0.94: QG2 VAL 77 + HG3 ARG 78 OK 88 97 90 100 1.9-5.6 1729/2.9=87, 2817/1.8=64, 2802/3.0=61, 2.1/2792=60...(14) QG1 VAL 77 + HG3 ARG 78 OK 49 99 50 100 3.6-6.9 2.1/2792=60, ~1729=58, 2764/2831=56, 2763/2832=47...(13) QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 6.0-11.0 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.1-10.9 QG2 VAL 77 - HG3 ARG 378 far 0 97 0 - 7.3-12.1 QD2 LEU 86 - HG3 ARG 378 far 0 99 0 - 9.3-13.0 Violated in 2 structures by 0.06 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.0-3.6 3.8=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 8.2-14.4 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 40 + HG3 ARG 78 far 0 71 0 - 5.6-13.3 Violated in 20 structures by 3.48 A. Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.3-3.6 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 7.2-14.9 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 4.9-7.4 HA HIS 51 + HB3 GLU 353 far 0 58 0 - 5.5-10.1 HA PRO 97 + HB3 GLU 53 far 0 56 0 - 7.3-11.3 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 8.0-13.7 Violated in 20 structures by 1.37 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 12 assignments used, quality = 0.95: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 44 97 48 96 1.8-4.6 1645/2.9=61, 1642/3.0=32, 1638/2792=22, 2797/3.0=21...(15) QB LEU 84 - HG3 ARG 378 far 0 60 0 - 5.1-11.3 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 5.6-10.0 QE MET 83 - HG3 ARG 378 far 0 97 0 - 7.0-11.2 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.4-11.7 HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 7.9-14.7 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 8.8-15.6 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 8.9-14.4 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 9.1-15.5 HG2 ARG 78 - HG3 ARG 378 far 0 90 0 - 9.1-16.5 HG LEU 87 - HG3 ARG 378 far 0 73 0 - 9.8-16.4 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 3 assignments used, quality = 0.75: HB VAL 77 + HG3 ARG 78 OK 75 100 75 100 2.1-6.7 2776/2.9=79, ~1729=73, 1024/2831=67, 2774/2832=62...(12) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 8.0-13.1 HG3 GLU 41 - HG3 ARG 78 far 0 99 0 - 9.7-17.3 Violated in 7 structures by 0.22 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 9 68 13 - 3.8-10.1 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 6.9-14.8 HB2 ASP 37 - HG3 ARG 78 far 0 57 0 - 8.6-17.5 HD3 ARG 78 - HG3 ARG 378 far 0 97 0 - 9.5-15.7 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 4 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 378 far 0 95 0 - 3.8-9.4 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 5.9-9.7 HD2 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.7-16.6 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 10 assignments used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 6.1-13.7 HB3 TRP 72 - HD2 ARG 366 far 0 54 0 - 6.1-12.1 HB3 TRP 72 - HD3 ARG 366 far 0 57 0 - 6.1-12.1 HB2 ASP 37 - HD2 ARG 78 far 0 96 0 - 7.3-14.7 HB3 TRP 72 - HD2 ARG 66 far 0 54 0 - 9.0-14.4 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 9.5-15.2 HD3 ARG 78 - HD2 ARG 378 far 0 99 0 - 9.7-16.6 HB3 TRP 72 - HD3 ARG 66 far 0 57 0 - 9.7-14.5 QB TYR 52 - HD3 ARG 366 far 0 70 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 13 assignments used, quality = 0.98: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD3 ARG 78 OK 82 97 88 96 1.8-4.2 1645/3.5=62, 1642/1.8=51, 5.2/2812=22, 2791/3.0=22...(13) QB LEU 84 - HD3 ARG 378 far 0 60 0 - 4.4-9.8 QE MET 83 - HD3 ARG 378 far 0 97 0 - 5.9-10.2 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 6.2-10.6 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.2-11.8 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 7.6-14.6 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 7.7-13.1 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.1-10.2 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 8.3-13.9 HG LEU 87 - HD3 ARG 378 far 0 73 0 - 8.9-15.5 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 9.2-15.2 HG2 ARG 78 - HD3 ARG 378 far 0 90 0 - 9.6-16.2 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 5 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.9 3.5=100 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.2-13.8 HB2 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.1-14.3 Violated in 1 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 7 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 378 lone 0 85 25 1 2.2-7.1 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 7.4-10.7 HB2 ARG 44 - HD3 ARG 78 far 0 76 0 - 9.0-15.7 HG3 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.9-3.8 3.5=100 HB3 ARG 78 - HD3 ARG 378 far 0 100 0 - 8.5-14.1 HG3 ARG 70 - HD3 ARG 78 far 0 100 0 - 9.0-14.8 HG3 ARG 70 - HD3 ARG 378 far 0 100 0 - 9.4-16.2 Violated in 1 structures by 0.01 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 0 98 0 - 5.3-8.8 QD1 LEU 86 + HD3 ARG 378 far 0 98 0 - 7.8-10.6 Violated in 20 structures by 1.86 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.10 A increased from 4.80 A): 1 out of 8 assignments used, quality = 0.88: QG2 VAL 77 + HD3 ARG 78 OK 88 97 90 100 2.1-6.9 1729/3.5=84, 2817/3.0=59, 1738/2837=52, 2786/3.0=47...(15) QG1 VAL 77 - HD3 ARG 78 poor 20 99 20 - 4.7-7.2 QD2 LEU 86 - HD3 ARG 78 far 2 99 3 - 4.8-8.7 QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 7.3-11.6 QG2 VAL 77 - HD3 ARG 378 far 0 97 0 - 7.8-12.4 QD2 LEU 86 - HD3 ARG 378 far 0 99 0 - 8.5-12.0 Violated in 4 structures by 0.15 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 5.50 A increased from 4.99 A): 2 out of 36 assignments used, quality = 0.70: HG3 MET 83 + HD2 ARG 78 OK 60 99 63 96 4.0-6.2 3.3/1642=73, 2953/3.5=70, ~2797=32, ~2791=18 QB GLU 67 + HD2 ARG 66 OK 25 46 55 100 2.9-6.2 2235/2.5=83, ~2456=59, ~2459=56, ~953=55...(9) QB GLU 67 - HD3 ARG 66 poor 16 48 33 - 2.6-6.7 HB2 LEU 68 - HD3 ARG 366 far 8 53 15 - 3.8-9.6 HB2 LEU 68 - HD2 ARG 366 far 6 51 13 - 5.0-9.5 QG GLU 90 - HD3 ARG 366 far 3 70 5 - 5.4-11.8 QB GLN 71 - HD2 ARG 366 far 3 68 5 - 5.7-11.0 QB GLU 85 - HD3 ARG 66 far 2 50 5 - 5.6-9.7 HB3 GLN 64 - HD3 ARG 66 far 2 70 3 - 4.9-10.0 HB3 GLN 64 - HD2 ARG 66 far 2 68 3 - 5.7-9.5 HB2 LEU 68 - HD3 ARG 66 far 1 53 3 - 5.5-10.7 HB2 LEU 68 - HD2 ARG 66 far 1 51 3 - 4.3-10.2 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 5.9-11.3 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 6.1-11.1 HB3 GLN 64 - HD2 ARG 366 far 0 68 0 - 6.2-11.6 HB3 GLN 64 - HD3 ARG 366 far 0 70 0 - 6.3-11.4 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 6.3-9.8 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 6.5-10.6 QB GLN 71 - HD3 ARG 366 far 0 70 0 - 6.5-11.0 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 6.5-9.1 QB GLU 85 - HD3 ARG 366 far 0 50 0 - 7.2-13.4 QB GLU 85 - HD2 ARG 378 far 0 81 0 - 7.2-14.0 QB GLU 85 - HD2 ARG 366 far 0 48 0 - 7.4-12.4 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 7.5-11.0 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 8.0-14.7 QG GLU 90 - HD3 ARG 66 far 0 70 0 - 8.4-12.5 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 8.8-12.0 HG3 MET 83 - HD2 ARG 366 far 0 66 0 - 8.9-13.9 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 8.9-13.6 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 9.0-12.6 HG3 MET 83 - HD3 ARG 366 far 0 69 0 - 9.1-14.9 QG GLU 90 - HD2 ARG 66 far 0 67 0 - 9.2-12.6 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.4-13.4 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.5-13.9 HG3 MET 83 - HD2 ARG 378 far 0 99 0 - 9.7-14.7 QG GLU 90 - HD2 ARG 78 far 0 100 0 - 9.8-14.7 Violated in 1 structures by 0.00 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 46 assignments used, quality = 0.93: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 32 97 35 95 2.3-4.5 1645/3.5=56, 1642=41, 2797/1.8=31, 2791/3.0=19...(13) HG LEU 87 - HD2 ARG 366 poor 10 43 23 - 2.5-6.3 HG LEU 87 - HD3 ARG 366 far 7 45 15 - 2.8-7.4 QB LEU 84 - HD3 ARG 66 far 2 35 5 - 3.7-9.9 QB ARG 48 - HD3 ARG 366 far 2 71 3 - 3.7-9.9 QB LEU 84 - HD3 ARG 366 far 1 35 3 - 3.9-10.5 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 4.4-10.0 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 4.4-10.2 QB LEU 84 - HD2 ARG 366 far 0 34 0 - 4.5-9.3 QB ARG 48 - HD2 ARG 366 far 0 68 0 - 4.5-10.1 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 4.6-10.3 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 5.0-10.2 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 5.3-10.4 QE MET 83 - HD2 ARG 378 far 0 97 0 - 5.3-10.9 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 5.6-11.1 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.7-10.9 HB3 ARG 74 - HD3 ARG 366 far 0 62 0 - 6.5-12.5 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 6.8-11.4 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 7.2-14.9 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 7.3-11.9 HB2 LEU 45 - HD3 ARG 366 far 0 35 0 - 7.3-15.2 HB3 ARG 74 - HD2 ARG 366 far 0 60 0 - 7.8-12.7 QB ARG 48 - HD2 ARG 66 far 0 68 0 - 7.8-14.3 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 8.0-14.1 QE MET 83 - HD2 ARG 366 far 0 62 0 - 8.0-13.0 HB3 GLU 41 - HD2 ARG 66 far 0 62 0 - 8.0-15.1 QB ARG 48 - HD3 ARG 66 far 0 71 0 - 8.0-14.8 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 8.2-11.9 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 8.2-13.0 HB3 GLU 41 - HD3 ARG 366 far 0 65 0 - 8.2-16.3 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.2-12.3 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.4-11.1 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 8.5-14.5 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 8.6-15.0 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 8.7-15.1 QE MET 83 - HD3 ARG 366 far 0 65 0 - 8.7-13.1 QE MET 83 - HD3 ARG 66 far 0 65 0 - 8.9-13.5 HG2 ARG 78 - HD2 ARG 378 far 0 90 0 - 8.9-17.6 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 9.1-13.0 HB3 GLU 41 - HD2 ARG 366 far 0 62 0 - 9.1-16.1 HB3 GLU 41 - HD3 ARG 66 far 0 65 0 - 9.1-15.2 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 9.7-13.5 HB2 LEU 45 - HD2 ARG 66 far 0 34 0 - 9.8-16.1 HG LEU 87 - HD2 ARG 378 far 0 73 0 - 9.8-15.8 HB2 LEU 86 - HD3 ARG 66 far 0 52 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 19 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 378 far 6 85 8 - 3.2-8.0 HB2 ARG 44 - HD3 ARG 366 far 1 46 3 - 4.0-11.8 HB2 ARG 44 - HD2 ARG 366 far 0 44 0 - 4.6-11.3 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 5.6-11.0 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 6.8-11.2 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 6.8-10.3 HB2 ARG 44 - HD3 ARG 66 far 0 46 0 - 7.2-11.0 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 8.2-11.6 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 9.8-16.2 HG3 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.8-17.1 HB2 ARG 44 - HD2 ARG 78 far 0 76 0 - 9.9-15.7 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 1 out of 24 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.3 3.5=100 HG3 ARG 70 - HD3 ARG 366 far 9 70 13 - 2.5-11.5 HG3 ARG 70 - HD2 ARG 366 far 7 67 10 - 3.3-10.9 QB ALA 63 - HD3 ARG 66 far 1 57 3 - 3.0-6.8 HB3 LEU 68 - HD3 ARG 366 far 1 57 3 - 3.4-8.8 HB3 LEU 68 - HD2 ARG 366 far 1 54 3 - 3.8-8.9 QB ALA 63 - HD2 ARG 66 far 0 54 0 - 4.4-6.4 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 5.6-8.2 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 5.8-9.7 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 6.0-10.3 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 6.0-7.9 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 6.3-11.2 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 6.8-9.8 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 7.6-11.4 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 7.9-12.3 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 8.3-15.1 HG3 ARG 70 - HD2 ARG 378 far 0 100 0 - 9.0-16.4 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.97 A increased from 3.74 A): 1 out of 17 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.9 3.5=100 QB GLN 91 - HD3 ARG 366 far 4 50 8 - 2.4-9.9 QB GLN 91 - HD2 ARG 366 far 2 48 5 - 1.8-10.5 HB3 LEU 87 - HD3 ARG 366 lone 2 58 40 10 1.7-6.2 314/308=4, ~2413=3, ~2427=2 HB3 LEU 87 - HD2 ARG 366 lone 1 56 43 6 1.5-5.2 ~2413=3, ~2427=2 HB3 LEU 87 - HD2 ARG 66 far 1 56 3 - 4.0-9.9 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 4.6-11.0 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 5.2-10.7 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 5.3-11.1 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 5.5-10.7 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 5.6-11.5 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 7.1-14.9 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 7.5-15.9 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 7.8-14.5 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.1-15.7 Violated in 1 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): 4 out of 25 assignments used, quality = 0.96: QG2 VAL 77 + HD2 ARG 78 OK 83 97 85 100 1.8-6.3 1729/3.5=83, 2802/1.8=79, 2817/3.0=58, 1738/2835=51...(15) QG1 VAL 88 + HD3 ARG 66 OK 44 65 68 100 2.0-4.9 8199/3.2=90, 2412/2.5=71, ~3145=61, ~8231=59...(17) QG1 VAL 88 + HD2 ARG 66 OK 43 62 70 100 1.9-5.2 8199/3.2=90, 2412/2.5=71, ~3145=61, ~8231=59...(17) QG1 VAL 77 + HD2 ARG 78 OK 32 99 33 99 4.2-7.7 ~2802=57, 2764/2835=50, ~2792=42, 5.7/273=40...(13) QG1 VAL 88 - HD3 ARG 366 poor 16 65 25 - 3.3-10.0 QG1 VAL 88 - HD2 ARG 366 poor 9 62 33 42 3.9-9.4 ~3139=12, ~2411=7, 2767/940=6, ~3144=5...(9) QD2 LEU 86 - HD2 ARG 366 far 8 66 13 - 3.2-10.1 QD2 LEU 86 - HD3 ARG 366 far 7 69 10 - 4.3-10.7 QD2 LEU 86 - HD2 ARG 78 far 2 99 3 - 5.1-9.6 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 6.0-11.3 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 6.7-10.4 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 6.9-10.3 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 7.8-12.3 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 7.9-13.0 QG1 VAL 77 - HD2 ARG 366 far 0 66 0 - 8.1-12.8 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 8.5-13.1 QG1 VAL 77 - HD3 ARG 366 far 0 68 0 - 8.7-13.2 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 9.1-13.3 QG1 VAL 77 - HD2 ARG 66 far 0 66 0 - 9.8-14.3 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 12 assignments used, quality = 0.00: QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 4.9-10.0 QD1 LEU 86 + HD2 ARG 78 far 0 98 0 - 5.6-9.6 QD1 LEU 86 + HD3 ARG 366 far 0 67 0 - 6.1-10.8 QD1 LEU 86 + HD3 ARG 66 far 0 67 0 - 7.9-12.6 QD1 LEU 86 + HD2 ARG 378 far 0 98 0 - 8.2-11.6 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 9.0-12.3 Violated in 20 structures by 1.84 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.50 A increased from 5.28 A): 0 out of 3 assignments used, quality = 0.00: HD3 PRO 40 - HD3 ARG 78 far 15 87 18 - 4.7-11.2 HA MET 83 - HD3 ARG 78 poor 8 89 28 32 4.8-6.6 5.2/2797=31 HA MET 83 - HD3 ARG 378 far 0 89 0 - 8.5-13.4 Violated in 8 structures by 0.15 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 1 assignment used, quality = 0.00: HA HIS 51 + HD3 ARG 366 far 0 65 0 - 9.4-14.3 Violated in 20 structures by 16.63 A. Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 378 far 4 85 5 - 3.1-8.9 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 6.4-10.9 HG3 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.1-16.5 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 9 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 7.9-15.6 HG3 ARG 70 - HG2 ARG 378 far 0 100 0 - 8.1-16.4 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 8.4-15.4 QB ALA 63 - HB3 GLU 353 far 0 63 0 - 8.9-12.1 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.6-12.4 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.7-12.4 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 4 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 78 - HG2 ARG 378 far 0 100 0 - 8.1-15.8 Violated in 1 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 4.74 A increased from 3.99 A): 2 out of 14 assignments used, quality = 0.90: QG2 VAL 77 + HG2 ARG 78 OK 88 97 90 100 2.0-6.3 1729/2.9=86, 2802/3.0=59, 1738/4.9=52, 2786/1.8=50...(15) QG1 VAL 77 + HG2 ARG 78 OK 22 99 23 100 4.0-7.0 ~1729=57, 2764/4.9=52, ~2792=46, ~2776=42...(15) QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 5.8-11.1 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 6.7-11.7 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 6.9-10.7 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 7.5-10.9 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 7.5-12.8 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.7-12.0 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 8.8-13.5 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.3-11.4 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 9.4-14.7 QD2 LEU 122 - HB3 GLU 53 far 0 42 0 - 9.8-17.2 Violated in 2 structures by 0.06 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG2 ARG 78 far 3 68 5 - 3.5-10.2 QB TYR 52 - HB3 GLU 353 far 1 54 3 - 3.1-9.4 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 5.3-6.3 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 8.5-15.4 HB2 ASP 37 - HG2 ARG 78 far 0 57 0 - 9.3-17.2 HD3 ARG 78 - HG2 ARG 378 far 0 97 0 - 9.6-16.2 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 4 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 378 far 2 95 3 - 4.4-9.9 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 5.5-9.9 HD2 ARG 78 - HG2 ARG 378 far 0 100 0 - 8.9-17.6 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 5 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 - 9.7-16.1 HB3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.8-14.2 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 378 far 8 85 10 - 2.3-8.4 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.7-9.7 HG3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 10 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.5-3.4 1645=100, 1642/3.5=44, 1638/2776=43, 1025/1026=42...(19) 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 0 78 0 - 4.5-9.2 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 5.5-9.8 QE MET 83 - HB3 ARG 378 far 0 100 0 - 6.5-10.0 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 6.8-10.3 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 7.8-13.5 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 7.9-15.6 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 8.4-13.4 HB2 LEU 86 - HB3 ARG 378 far 0 97 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.95: HG2 MET 83 + HB3 ARG 78 OK 95 97 98 100 2.2-4.8 3.3/1645=97, 2946=83, 2780/1.8=77, 1.8/2953=73...(8) HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 9.0-12.5 HB2 CYS 69 - HB3 ARG 78 far 0 100 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.5-3.5 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.9-9.1 H LEU 84 - HB3 ARG 378 far 0 87 0 - 6.8-11.9 H ARG 78 - HB3 ARG 378 far 0 100 0 - 7.0-12.2 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.4-3.6 4.6=100 H SER 79 - HB3 ARG 378 far 0 96 0 - 9.4-13.1 H GLY 39 - HB3 ARG 78 far 0 73 0 - 9.7-14.6 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 4 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.1-4.1 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.7-9.5 H LEU 84 - HB2 ARG 378 far 0 87 0 - 6.9-13.4 H ARG 78 - HB2 ARG 378 far 0 100 0 - 7.8-13.3 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 3 assignments used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.4-3.2 4.6=100 H SER 79 - HB2 ARG 378 far 0 96 0 - 8.9-14.2 H GLY 39 - HB2 ARG 78 far 0 73 0 - 9.8-15.7 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 4 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.9-5.2 4.9=100 H ARG 78 - HG2 ARG 378 far 2 100 3 - 5.2-14.2 H LEU 84 - HG2 ARG 78 far 0 87 0 - 6.7-10.8 H LEU 84 - HG2 ARG 378 far 0 87 0 - 7.5-14.0 Violated in 3 structures by 0.02 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 5 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 1.2-4.3 4.9=77, 1035/2.9=77, 328/3.8=65, 1030/3.0=59...(11) H GLU 60 - HB3 GLU 353 far 0 50 0 - 7.6-10.1 H SER 79 - HG2 ARG 378 far 0 96 0 - 7.8-14.1 H GLU 60 - HB3 GLU 53 far 0 50 0 - 8.0-10.2 H GLY 39 - HG2 ARG 78 far 0 73 0 - 9.2-16.6 Violated in 0 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.6-4.7 4.9=83, 1026/2.9=81, 2835/3.0=50, 2837/3.0=50...(12) H LEU 84 - HG3 ARG 78 far 0 98 0 - 6.2-10.4 H ARG 78 - HG3 ARG 378 far 0 96 0 - 6.3-13.2 H LEU 84 - HG3 ARG 378 far 0 98 0 - 6.7-13.3 Violated in 1 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 = 0.62: H VAL 77 + HG3 ARG 78 OK 62 93 68 99 4.2-6.7 295/2831=77, 2774/2792=62, 4.0/2786=45, 2763/7.3=39...(7) H VAL 77 - HG3 ARG 378 far 2 93 3 - 5.7-13.3 Violated in 12 structures by 0.33 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 1.9-4.3 4.9=100 H SER 79 - HG3 ARG 378 far 0 100 0 - 9.2-13.1 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 1 assignment used, quality = 0.00: H ARG 44 + HG3 ARG 78 far 0 99 0 - 9.7-16.3 Violated in 20 structures by 7.44 A. Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 12 assignments used, quality = 0.88: H ARG 78 + HD2 ARG 78 OK 88 96 93 100 4.0-5.9 1026/3.5=87, 2831/3.0=83, 2837/1.8=81, 1020=81...(13) H CYS 49 - HD3 ARG 366 far 0 65 0 - 5.8-12.1 H ARG 78 - HD2 ARG 378 far 0 96 0 - 6.2-14.1 H CYS 49 - HD2 ARG 366 far 0 62 0 - 6.2-12.1 H LEU 84 - HD2 ARG 366 far 0 64 0 - 6.3-12.0 H LEU 84 - HD2 ARG 378 far 0 98 0 - 6.6-11.7 H LEU 84 - HD3 ARG 66 far 0 67 0 - 6.6-12.0 H LEU 84 - HD2 ARG 78 far 0 98 0 - 6.8-9.8 H LEU 84 - HD3 ARG 366 far 0 67 0 - 7.0-13.2 H CYS 49 - HD3 ARG 66 far 0 65 0 - 7.7-15.8 H LEU 84 - HD2 ARG 66 far 0 64 0 - 7.7-11.2 H CYS 49 - HD2 ARG 66 far 0 62 0 - 7.9-15.7 Violated in 6 structures by 0.07 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 23 assignments used, quality = 0.00: H GLU 85 + HD3 ARG 66 far 3 58 5 - 5.4-10.7 H GLN 82 + HD2 ARG 78 far 2 99 3 - 5.2-11.2 HE21 GLN 71 + HD3 ARG 66 far 2 68 3 - 3.5-10.2 HE21 GLN 71 + HD2 ARG 66 far 2 66 3 - 5.1-9.9 H GLU 85 + HD2 ARG 66 far 0 56 0 - 6.1-10.2 H GLN 82 + HD2 ARG 378 far 0 99 0 - 6.5-10.8 H GLU 85 + HD3 ARG 366 far 0 58 0 - 6.8-13.3 H GLU 85 + HD2 ARG 366 far 0 56 0 - 6.9-11.8 H GLN 82 + HD3 ARG 66 far 0 68 0 - 7.0-11.6 HE21 GLN 71 + HD3 ARG 366 far 0 68 0 - 7.0-11.9 HE21 GLN 71 + HD2 ARG 366 far 0 66 0 - 7.1-12.3 H ALA 42 + HD2 ARG 78 far 0 85 0 - 7.2-14.2 H ALA 43 + HD3 ARG 366 far 0 71 0 - 7.5-14.3 H GLU 114 + HD2 ARG 66 far 0 37 0 - 7.6-11.0 H ALA 43 + HD2 ARG 78 far 0 100 0 - 7.6-14.5 H GLU 114 + HD3 ARG 66 far 0 39 0 - 7.8-11.8 H ALA 43 + HD2 ARG 366 far 0 68 0 - 7.9-14.3 H GLN 82 + HD2 ARG 66 far 0 66 0 - 8.3-12.2 H GLU 85 + HD2 ARG 78 far 0 90 0 - 8.4-12.7 H GLU 85 + HD2 ARG 378 far 0 90 0 - 8.6-13.0 H ALA 42 + HD3 ARG 366 far 0 53 0 - 8.8-16.1 H GLN 82 + HD3 ARG 366 far 0 68 0 - 9.5-16.5 H ALA 42 + HD2 ARG 366 far 0 51 0 - 9.5-16.0 Violated in 19 structures by 0.94 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.91: H ARG 78 + HD3 ARG 78 OK 91 96 95 100 4.2-5.7 1021=95, 1026/3.5=88, 2831/3.0=84, 2835/1.8=83...(12) H LEU 84 - HD3 ARG 378 far 2 98 3 - 5.2-11.4 H ARG 78 - HD3 ARG 378 far 0 96 0 - 6.4-12.9 H LEU 84 - HD3 ARG 78 far 0 98 0 - 6.6-8.7 Violated in 7 structures by 0.04 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 1.8-4.0 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(10) H GLY 39 - HD3 ARG 78 far 0 73 0 - 7.4-14.9 H SER 79 - HD3 ARG 378 far 0 96 0 - 7.9-12.5 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 5 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 1.8-4.9 1030/1.8=93, 1035/3.5=87, 2830/3.0=86, 6.1=74...(11) H GLY 39 - HD2 ARG 78 far 0 73 0 - 7.0-14.1 H SER 79 - HD2 ARG 378 far 0 96 0 - 7.8-14.0 H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.7-12.7 H GLU 60 - HD2 ARG 66 far 0 43 0 - 9.3-13.1 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 6 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 - 8.1-10.1 HA SER 79 - HB3 SER 379 far 0 100 0 - 9.4-15.6 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 9.6-16.3 HA VAL 77 - HB3 SER 379 far 0 73 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 5 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 - 5.3-9.3 HA GLN 71 - HB2 SER 79 far 0 71 0 - 7.3-11.7 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 9.6-16.3 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 9.7-14.9 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 5 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 - 5.7-8.3 HA GLN 71 - HA SER 79 far 0 71 0 - 7.5-10.8 HB3 SER 79 - HA SER 379 far 0 99 0 - 9.4-15.6 HD2 PRO 75 - HA SER 379 far 0 100 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 1.9-4.3 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 7.5-13.5 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.97: H GLU 81 + HB3 SER 79 OK 97 99 98 100 2.7-5.7 346=88, 334/332=72, 344/1.8=67, 1049/7.3=40...(10) H GLU 81 - HB3 SER 379 far 2 99 3 - 5.4-13.8 Violated in 2 structures by 0.02 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.6 3.7=100 H SER 79 - HB3 SER 379 far 0 99 0 - 9.8-14.6 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 4 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.8-14.4 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 5.44 A increased from 4.84 A): 1 out of 7 assignments used, quality = 0.97: QD1 LEU 84 + HB3 LYS 80 OK 97 100 98 100 1.5-5.6 2861/3.0=86, 2860/1.8=86, 2853/3.3=80, 1046/1048=58...(6) QD1 LEU 84 - HB3 LYS 380 far 7 100 8 - 3.8-10.2 ?HB3 LEU 73 - HB3 LYS 380 far 5 95 5 - 5.0-11.6 QD1 LEU 87 - HB3 LYS 380 far 0 100 0 - 5.9-10.8 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.5-10.0 QD2 LEU 89 - HB3 LYS 80 far 0 100 0 - 9.4-13.8 Violated in 3 structures by 0.01 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 4 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 0 90 0 - 5.5-8.6 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 9.0-13.4 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.1-12.7 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 14 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.3 3.3=100 HG2 ARG 78 - HB3 LYS 380 far 5 100 5 - 3.1-8.9 QE MET 83 - HB3 LYS 380 far 5 98 5 - 3.7-6.7 QB LEU 84 - HB3 LYS 80 far 2 98 3 - 3.5-7.3 HG2 ARG 70 - HB3 LYS 80 far 2 83 3 - 3.9-9.3 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.4-5.8 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 4.5-12.1 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 6.4-10.9 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 6.7-11.4 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 9.1-14.5 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 9.1-14.4 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 LYS 80 - QD LYS 380 far 0 100 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.33: QD1 LEU 84 + QD LYS 80 OK 33 100 35 95 3.9-5.9 2861/741=51, 2860/3.3=50, 2849/3.3=47, 2697/2879=43 QD1 LEU 84 - QD LYS 380 far 0 100 0 - 5.4-11.0 QD1 LEU 87 - QD LYS 380 far 0 100 0 - 6.6-10.9 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 7.4-9.9 Violated in 17 structures by 0.48 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 11 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 78 - HG3 LYS 380 far 2 71 3 - 3.2-10.6 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 4.4-9.6 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 4.9-8.3 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 5.8-12.1 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 6.3-9.6 QD LYS 80 - HG3 LYS 380 far 0 100 0 - 8.3-14.4 HB2 LEU 86 - HG3 LYS 380 far 0 81 0 - 8.5-12.2 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.5-4.2 3.6=100 HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 9.2-14.6 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 3.0-3.9 3.6=100 HD2 ARG 78 - HG2 LYS 380 lone 0 92 25 1 1.7-9.7 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 8.0-13.2 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.3-12.0 HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 8.3-13.3 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 6 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.6-4.3 4.8=100 HD2 ARG 78 - HB3 LYS 380 lone 1 92 30 2 3.2-8.0 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 6.8-11.2 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 8.2-11.6 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 8.2-13.6 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-5.2 4.8=100 HE3 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.3-14.9 Violated in 1 structures by 0.01 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 ?HB3 LEU 73 - HB2 LYS 380 far 5 97 5 - 4.1-11.1 HG3 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.7-12.8 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 5.24 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.92: QD1 LEU 84 + HB2 LYS 80 OK 92 100 93 100 1.7-5.6 2697/2696=85, 2861/3.0=83, 2849/1.8=77, 2853/3.3=76...(7) QD1 LEU 84 - HB2 LYS 380 far 7 100 8 - 3.2-9.0 ?HB3 LEU 73 - HB2 LYS 380 far 7 95 8 - 4.1-11.1 QD1 LEU 87 - HB2 LYS 380 far 5 100 5 - 4.7-9.5 QD1 LEU 87 - HB2 LYS 80 far 2 100 3 - 5.5-9.8 Violated in 1 structures by 0.02 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.6-4.0 1636/8127=91, 2860/3.0=48, 3025/2904=46, 2853/741=45...(14) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 4.9-8.2 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 5.1-9.1 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 5.6-9.1 QD2 LEU 89 - HA LYS 80 far 0 100 0 - 10.0-14.5 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 10 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 78 - HE3 LYS 380 far 4 71 5 - 3.4-10.4 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 5.6-10.8 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.2-9.9 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 6.9-13.2 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 7.7-12.0 QD LYS 80 - HE3 LYS 380 far 0 100 0 - 9.1-14.7 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 4.10 A increased from 3.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.5-4.2 3.6=100 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 8.4-13.4 HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.2-14.6 Violated in 1 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 3 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.3-4.8 4.8=100 QB ARG 66 - HE3 LYS 80 far 0 90 0 - 7.2-11.8 HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.0-13.5 Violated in 2 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.0-3.7 3.6=100 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 380 far 2 92 3 - 3.1-10.6 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.9-12.2 HE2 LYS 80 - HE3 LYS 380 far 0 100 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HE3 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.75 A increased from 4.22 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.7 4.8=97, 1.8/2871=90, 3.0/285=66, 4.0/1039=56...(14) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 7.2-11.0 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 7.8-12.4 Violated in 0 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 6 76 8 - 3.3-5.9 QE MET 83 - HE2 LYS 380 far 2 76 3 - 3.7-9.0 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 4.4-9.9 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.2-9.1 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 5.5-9.9 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 5.9-12.3 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 7.4-11.1 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 7.8-13.8 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 8.4-13.4 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 5 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.0-3.9 3.6=100 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.3-13.3 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 8.5-13.6 Violated in 3 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.78: HB3 LYS 80 + HE2 LYS 80 OK 78 81 98 100 1.6-4.3 4.8=68, 1.8/2868=63, 3.0/285=53, 4.0/1039=44...(13) HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 4.7-9.6 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.2-8.7 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 6.7-12.3 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 8.2-13.6 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 8.9-16.6 Violated in 1 structures by 0.01 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.87 A increased from 4.33 A): 1 out of 8 assignments used, quality = 0.58: HB3 LYS 80 + HE3 LYS 80 OK 58 63 93 100 1.9-5.2 4.8=100 HB3 ARG 78 - HE3 LYS 380 far 15 100 15 - 3.6-9.8 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.6-9.4 HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 8.2-13.1 HB3 LYS 80 - HE3 LYS 380 far 0 63 0 - 9.3-14.9 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 9.5-16.8 Violated in 1 structures by 0.02 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.32 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.88: QB PRO 75 + HE3 LYS 80 OK 88 100 93 95 2.0-5.3 2696/4.8=77, 2879/2.5=56, 2874/1.8=49 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 8.1-12.3 Violated in 1 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.50 A increased from 5.02 A): 1 out of 5 assignments used, quality = 0.72: QB PRO 75 + HE2 LYS 80 OK 72 81 90 99 2.3-6.0 2879/2.5=92, 2696/4.8=65, 2873/1.8=54 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.5-11.2 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 7.5-11.9 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 7.9-12.4 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 9.2-14.1 Violated in 7 structures by 0.05 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.0-3.8 3.6=100 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.90 A increased from 4.61 A): 2 out of 6 assignments used, quality = 0.96: HA SER 79 + HE3 LYS 80 OK 93 100 100 94 1.9-4.9 3.6/1037=61, 2877/1.8=50, 4.8/731=45, ~2877=23...(6) HB2 SER 79 + HE3 LYS 80 OK 33 100 38 89 2.9-6.6 4.5/1037=51, 2877/1.8=37, 6.2/731=34, ~2877=30 HA VAL 77 - HE3 LYS 380 far 5 92 5 - 4.7-12.4 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 6.4-14.2 HA SER 79 - HE3 LYS 380 far 0 100 0 - 6.8-14.6 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 7.2-11.5 Violated in 1 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.99: HA SER 79 + HE2 LYS 80 OK 96 100 100 96 1.7-3.8 3.6/1039=55, 2876/1.8=49, 4.8/285=41, 6.5/2871=28...(10) HB2 SER 79 + HE2 LYS 80 OK 72 100 78 93 2.0-5.0 4.5/1039=45, 6.2/285=29, ~2876=29, 344/2894=27...(9) HA VAL 77 - HE2 LYS 380 far 0 78 0 - 6.3-13.3 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 7.5-11.1 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 7.7-13.8 HA SER 79 - HE2 LYS 380 far 0 100 0 - 8.4-14.2 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 8 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.3 3.3=100 HB3 ARG 78 - QD LYS 380 far 5 100 5 - 3.0-8.1 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.2-8.0 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 6.5-11.2 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 9.1-14.4 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.42 A increased from 3.93 A): 1 out of 8 assignments used, quality = 0.63: QB PRO 75 + QD LYS 80 OK 63 81 85 92 1.9-4.4 2696/3.3=65, 2874/2.5=48, 2697/2853=39, 2873/2.5=32 QB GLU 67 - QD LYS 80 far 0 96 0 - 6.1-10.2 QB GLU 85 - QD LYS 80 far 0 95 0 - 7.6-10.4 QB PRO 75 - QD LYS 380 far 0 81 0 - 7.8-11.8 HG3 PRO 40 - QD LYS 380 far 0 100 0 - 8.8-16.6 HB3 PRO 38 - QD LYS 80 far 0 57 0 - 9.2-19.9 QB GLU 85 - QD LYS 380 far 0 95 0 - 9.4-12.8 HG3 PRO 40 - QD LYS 80 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 78 - QD LYS 380 far 12 78 15 - 1.9-7.6 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.0-10.5 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 6.8-12.2 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 7.8-13.8 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 0 100 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 76 + HG3 LYS 380 far 0 60 0 - 6.4-15.6 HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 7.1-10.5 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 9.1-13.2 Violated in 20 structures by 3.33 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 6.5-12.8 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 7 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 380 far 0 85 0 - 4.6-9.9 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 5.4-9.8 HB3 LYS 80 - HG3 LYS 380 far 0 100 0 - 8.8-14.4 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 0 100 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 78 - HB2 LYS 380 far 2 85 3 - 2.5-10.2 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 6.6-10.8 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.1-12.7 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 2.2-2.8 3.0=100 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.5-4.6 4.7=95, 1048/1.8=90, 334/4.0=58, 1047/3.0=58...(15) H GLU 81 - HB2 LYS 380 far 0 99 0 - 8.2-12.3 Violated in 2 structures by 0.01 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.6-4.2 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 8.8-13.5 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 5 assignments used, quality = 0.00: HH2 TRP 72 + HG3 LYS 80 far 0 78 0 - 7.1-13.5 HH2 TRP 72 + HG3 LYS 380 far 0 78 0 - 7.2-13.7 HZ2 TRP 72 + HG3 LYS 380 far 0 97 0 - 7.3-14.5 H GLU 67 + HG3 LYS 80 far 0 96 0 - 8.3-13.3 HZ2 TRP 72 + HG3 LYS 80 far 0 97 0 - 8.5-13.1 Violated in 20 structures by 4.98 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 1 assignment used, quality = 0.00: H LEU 68 + HG3 LYS 80 far 0 89 0 - 8.3-14.8 Violated in 20 structures by 11.51 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.7-2.4 1039=96, 1037/1.8=89, 2.9/285=81, 4.0/2871=75...(17) H LYS 80 - HE2 LYS 380 far 0 96 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 1.8-4.5 2896/2.5=81, 1044=81, 1049/4.8=80, 1048/2871=76...(11) H GLU 81 - HE2 LYS 380 far 0 100 0 - 10.0-14.9 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 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-3.8 1037=99, 1039/1.8=96, 2.9/731=76, 1041/3.6=75...(12) H LYS 80 - HE3 LYS 380 far 0 100 0 - 8.5-15.2 Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.94: H GLU 81 + QD LYS 80 OK 94 99 95 100 1.9-4.5 1049/3.3=89, 5.3=79, 1048/3.3=77, 1047/2.5=70...(16) H GLU 81 - QD LYS 380 far 0 99 0 - 8.3-14.4 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 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.9-3.6 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 7.3-12.5 Violated in 0 structures by 0.00 A. Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-3.4 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.1-3.9 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 2.8-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 9.4-13.3 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 2 assignments used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 H LYS 80 - HA LYS 380 far 0 100 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + HA LYS 80 OK 90 97 93 100 2.8-4.9 1648/8127=75, 350/3.6=64, 347/2905=60, 353/2904=57...(12) H MET 83 - HA LYS 380 far 0 97 0 - 5.8-10.5 Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.89: H LEU 84 + HA LYS 80 OK 89 99 90 100 2.1-5.3 3025/2861=77, 353/2903=68, 337/3.6=52, 6.2/8127=51...(13) H ARG 78 - HA LYS 80 far 8 65 13 - 5.3-6.1 H ARG 78 - HA LYS 380 far 2 65 3 - 5.3-10.1 H LEU 84 - HA LYS 380 far 0 99 0 - 6.7-10.2 Violated in 1 structures by 0.01 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 1 out of 5 assignments used, quality = 0.92: H GLN 82 + HA LYS 80 OK 92 99 93 100 3.5-5.7 335/3.6=83, 1060/3.0=79, 347/2903=64, 1646/8127=55...(17) H GLU 85 - HA LYS 80 far 5 90 5 - 4.6-7.9 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 7.0-10.7 H GLN 82 - HA LYS 380 far 0 99 0 - 7.7-12.2 H GLU 85 - HA LYS 380 far 0 90 0 - 8.0-12.2 Violated in 3 structures by 0.04 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 5 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.7-3.8 3.8=100 HA GLU 81 - HG2 GLU 85 far 4 58 8 - 3.8-7.2 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 4.9-10.5 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 7.4-13.2 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 4.08 A increased from 3.44 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.7-3.9 3.8=100 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 5.8-13.0 Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.89: H GLN 82 + HG2 GLU 81 OK 79 100 83 96 1.7-3.6 1058/1.8=65, 1062/2.9=42, 335/2912=40, 5.0=37...(8) H GLU 85 + HG2 GLU 85 OK 48 49 100 98 1.8-3.3 1085=85, 3037/1.8=64, ~1389=31, ~325=26...(10) H GLN 82 - HG2 GLU 85 far 3 65 5 - 3.7-5.6 H GLU 85 - HG2 GLU 385 far 0 49 0 - 4.6-8.8 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.7-8.8 H GLU 85 - HG2 GLU 381 far 0 85 0 - 6.9-15.3 H GLN 82 - HG2 GLU 385 far 0 65 0 - 7.0-12.0 HE21 GLN 71 - HG2 GLU 81 far 0 97 0 - 7.2-15.2 H GLN 82 - HG2 GLU 381 far 0 100 0 - 8.5-14.1 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 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-2.6 1051/1.8=88, 1052=81, 1050/2.9=77, 2920/2.9=68...(11) H GLU 81 - HG2 GLU 85 far 0 65 0 - 5.3-7.1 H GLU 81 - HG2 GLU 385 far 0 65 0 - 7.0-12.5 H GLU 81 - HG2 GLU 381 far 0 100 0 - 9.9-15.2 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 2 assignments used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-3.7 1051=83, 1050/2.9=81, 2912/1.8=81, 2920/2.9=72...(12) H GLU 81 - HG3 GLU 381 far 0 100 0 - 8.6-14.3 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 5 assignments used, quality = 0.97: H GLN 82 + HG3 GLU 81 OK 97 100 98 100 1.8-3.8 1058=99, 1062/2.9=59, 2911/1.8=56, 335/2913=53...(9) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.9-8.3 HE21 GLN 71 - HG3 GLU 81 far 0 97 0 - 6.4-15.4 H GLU 85 - HG3 GLU 381 far 0 85 0 - 7.5-14.5 H GLN 82 - HG3 GLU 381 far 0 100 0 - 7.9-14.0 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 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-2.9 3.0=100 H GLU 81 - HA GLU 381 far 0 100 0 - 7.6-12.2 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.95: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.0-3.6 3.6=100 H GLU 85 - HA GLU 81 poor 16 97 23 71 3.3-6.5 355/2917=39, 385/5.4=35, 356/2918=26 H GLU 85 - HA GLU 381 far 2 97 3 - 4.3-11.9 H GLN 82 - HA GLU 381 far 0 95 0 - 5.1-10.5 HE21 GLN 71 - HA GLU 81 far 0 100 0 - 7.3-12.8 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 5.22 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.94: H LEU 84 + HA GLU 81 OK 94 100 98 96 3.2-5.4 353/2918=66, 337/3.0=63, 2904/5.4=45, 1078/8.7=22...(6) H LEU 84 - HA GLU 381 far 10 100 10 - 4.6-9.9 H ARG 78 - HA GLU 381 far 0 83 0 - 6.0-11.3 H ARG 78 - HA GLU 81 far 0 83 0 - 7.6-10.4 Violated in 2 structures by 0.02 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.83: H MET 83 + HA GLU 81 OK 83 90 93 99 3.1-5.4 338/3.6=82, 336/3.0=75, 353/2917=62, 2903/5.4=46...(6) H MET 83 - HA GLU 381 far 11 90 13 - 3.9-9.3 Violated in 1 structures by 0.02 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.36 A increased from 3.87 A): 2 out of 16 assignments used, quality = 1.00: H GLN 82 + HB3 GLU 81 OK 100 100 100 100 2.5-4.3 4.6=84, 1058/2.9=72, 335/2920=65, 2922/1.8=53...(10) H GLU 114 + HB3 GLU 113 OK 28 28 100 100 2.6-4.3 4.2=100 H GLN 82 - HB2 ARG 74 far 9 85 10 - 3.4-6.6 H GLU 85 - HB2 ARG 74 far 3 67 5 - 4.1-7.4 H GLU 114 - HB3 GLU 413 far 3 28 10 - 4.2-8.3 H GLU 85 - HB3 GLU 81 far 2 85 3 - 4.0-7.8 H GLU 85 - HB3 GLU 381 far 0 85 0 - 5.4-13.8 H LEU 118 - HB3 GLU 113 far 0 33 0 - 6.4-7.8 H GLN 82 - HB3 GLU 381 far 0 100 0 - 6.4-12.7 H GLU 85 - HB2 ARG 374 far 0 67 0 - 7.3-12.1 H LEU 118 - HB3 GLU 413 far 0 33 0 - 7.4-11.8 HE21 GLN 71 - HB3 GLU 81 far 0 97 0 - 7.5-15.4 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 7.9-11.9 H GLN 82 - HB2 ARG 374 far 0 85 0 - 8.0-13.0 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.5-12.3 H GLU 85 - HB3 GLU 413 far 0 34 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 3.5-3.8 4.0=88, 1050/1.8=87, 1051/2.9=61, 2912/2.9=52...(11) H GLU 81 - HB2 ARG 74 far 2 85 3 - 4.0-6.8 H GLU 81 - HB2 ARG 374 far 0 85 0 - 5.3-11.9 H GLU 81 - HB3 GLU 381 far 0 100 0 - 8.1-14.6 Violated in 0 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-3.4 4.0=87, 2920/1.8=74, 1051/2.9=61, 2912/2.9=52...(11) H GLU 81 - HB2 GLU 381 far 0 100 0 - 7.0-14.1 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.86 A increased from 3.63 A): 2 out of 10 assignments used, quality = 0.76: H GLN 82 + HB2 GLU 81 OK 59 100 60 99 2.2-4.3 1062/1.8=61, 1058/2.9=59, 4.6=58, 335/2921=53...(9) H GLU 114 + HB2 GLU 113 OK 40 42 100 96 2.2-3.8 4.2=76, 4.9/3851=40, 536/4.0=39, 1277/6.1=18...(10) H GLU 85 - HB2 GLU 381 far 0 85 0 - 4.7-14.1 H GLU 85 - HB2 GLU 81 far 0 85 0 - 5.0-8.4 H GLU 114 - HB2 GLU 413 far 0 42 0 - 5.2-9.5 H GLN 82 - HB2 GLU 381 far 0 100 0 - 5.8-12.4 HE21 GLN 71 - HB2 GLU 81 far 0 97 0 - 5.9-15.2 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.2-8.3 H GLU 85 - HB2 GLU 413 far 0 50 0 - 8.7-14.8 H LEU 118 - HB2 GLU 413 far 0 49 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 + QB GLN 82 far 0 90 0 - 9.4-14.2 Violated in 20 structures by 6.44 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.3-4.5 5.4=100 HA TRP 72 - HA GLN 371 far 0 58 0 - 7.9-11.4 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 6 assignments used, quality = 0.82: H GLN 71 + HG3 GLN 71 OK 82 84 98 100 1.9-3.4 272=83, 2624/1.8=71, 275/2.5=64, 2.9/1348=36...(10) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.1-7.8 H ARG 74 - QG GLN 82 far 0 76 0 - 7.3-10.2 H ARG 74 - HG3 GLN 371 far 0 75 0 - 9.3-13.9 H GLN 71 - QG GLN 82 far 0 85 0 - 9.4-12.9 H GLN 71 - HG3 GLN 371 far 0 84 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 13 assignments used, quality = 0.94: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.6-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 26 99 28 97 3.5-5.1 385=94, 356/3.6=27, 355/6.7=17, 3012/8.0=10...(6) H GLU 85 - HA GLN 382 far 0 99 0 - 4.4-11.4 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.8-5.3 H GLU 85 - HA LEU 89 far 0 79 0 - 5.9-11.2 H ALA 43 - HA GLN 71 far 0 58 0 - 6.0-8.9 H GLN 82 - HA GLN 382 far 0 92 0 - 6.7-13.6 H GLN 82 - HA GLN 71 far 0 49 0 - 7.1-12.5 H ALA 42 - HA GLN 71 far 0 54 0 - 8.4-11.2 H GLU 85 - HA LEU 389 far 0 79 0 - 8.5-12.5 H GLU 85 - HA GLN 71 far 0 56 0 - 8.7-11.8 H ALA 42 - HA GLN 371 far 0 54 0 - 9.1-12.3 H ALA 43 - HA GLN 371 far 0 58 0 - 9.6-12.5 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 12 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 69 76 98 93 1.7-3.7 4.4=59, 347/4.3=41, 3.0/1348=28, 335/7.1=14...(11) H GLU 85 - QG GLN 82 far 3 100 3 - 3.9-6.8 H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.9-9.8 H GLU 85 - QG GLN 382 far 0 100 0 - 5.8-12.0 H GLN 82 - QG GLN 382 far 0 76 0 - 6.1-12.4 H GLN 82 - HG3 GLN 71 far 0 75 0 - 7.3-13.8 H ALA 42 - HG3 GLN 371 far 0 100 0 - 7.3-13.6 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.4-12.4 H ALA 43 - HG3 GLN 371 far 0 93 0 - 8.2-13.3 H GLU 85 - HG3 GLN 71 far 0 100 0 - 9.8-13.1 H ALA 42 - QG GLN 82 far 0 100 0 - 9.8-13.9 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 3 assignments used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 6.5-9.0 H SER 79 + HA GLN 71 far 0 59 0 - 8.3-11.4 H SER 79 + HA GLN 382 far 0 100 0 - 9.4-14.5 Violated in 20 structures by 4.22 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 - QG GLN 82 poor 17 100 38 45 3.7-6.3 349/4.3=32, 1034/8.0=10, 3.7/1354=9 H SER 79 - QG GLN 382 far 0 100 0 - 8.7-14.5 H SER 79 - HG3 GLN 71 far 0 100 0 - 9.8-13.1 Violated in 17 structures by 0.58 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.81: H PHE 92 + HA LEU 89 OK 81 82 100 99 2.8-5.0 4.0/1386=69, 406/3.6=61, 3158/5.4=41, 413/6.9=37...(12) H PHE 92 - HA LEU 389 poor 16 82 20 - 4.7-8.8 Violated in 1 structures by 0.01 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; 4.68 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + QE MET 83 OK 97 100 98 100 2.0-4.5 2.1/8122=100, 2.1/1635=99, 3067/1636=61, 2956/3.3=61...(24) QD2 LEU 73 - QE MET 383 far 10 100 10 - 4.6-6.5 Violated in 0 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 5.10 A increased from 4.08 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + QB LEU 84 OK 90 95 95 100 1.2-4.1 3.1/8247=81, 3067/2.3=64, 3133/3117=53, 1784/5.4=53...(40) QD2 LEU 73 + QB LEU 384 OK 64 95 68 100 1.4-3.6 ~8312=82, 3065/2999=75, 8186/3117=60, 2.1/2939=42...(37) Violated in 0 structures by 0.00 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 2 out of 8 assignments used, quality = 0.86: QD1 LEU 73 + QB LEU 84 OK 67 99 68 100 1.0-4.2 3115/3117=78, 3.1/8247=65, 2997/2.3=60, 2993/2.5=40...(35) QD1 LEU 73 + QB LEU 384 OK 59 99 60 99 1.4-4.8 ~3067=52, 8280/3114=51, 2993/2.5=37, 2997/2.3=37...(32) ?HB3 LEU 73 - QB LEU 84 poor 12 39 30 - 2.1-6.0 ?HB3 LEU 73 - QB LEU 384 far 6 39 15 - 3.7-6.7 QD2 LEU 62 - QB LEU 84 far 0 96 0 - 5.6-8.9 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 6.0-9.9 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 7.4-11.1 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 9.0-14.0 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 5.04 A increased from 4.48 A): 2 out of 7 assignments used, quality = 0.96: QD1 LEU 73 + HA LEU 84 OK 87 99 88 100 1.1-3.8 3115/3123=91, 2997/4.0=54, ~8247=48, 2972/5.3=48...(29) QD1 LEU 73 + HA LEU 384 OK 69 99 70 99 2.3-4.2 8278/3128=43, 2939/2.5=39, 8280/3124=38, 2993/3.6=37...(23) ?HB3 LEU 73 - HA LEU 84 lone 3 39 55 12 2.8-4.7 1777/2941=6, 3125/3128=2, 2955/6.3=2, 2969/6.1=1 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 6.2-10.0 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 7.2-11.6 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 1.1-2.9 1784/5.3=60, 3133/3123=60, 1101/383=59, 3067/4.0=57...(32) QD2 LEU 73 + HA LEU 384 OK 67 99 68 99 2.3-4.8 8186/3123=77, 2.1/2940=37, 2938/2.5=32, ~2939=30...(22) 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 4 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.5-3.0 2.9=100 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 4.1-10.5 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 5.3-9.5 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 5.5-9.3 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 7 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 383 far 0 65 0 - 3.6-10.2 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.3-8.6 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 7.6-11.4 QG GLU 90 - HG2 MET 83 far 0 97 0 - 7.9-11.9 QG GLU 90 - HG2 MET 383 far 0 97 0 - 8.8-12.6 QB GLN 71 - HG2 MET 83 far 0 98 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-2.5 2.9=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 5.7-12.1 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 6.0-10.0 HB3 LEU 87 - HG2 MET 383 far 0 63 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.98 A increased from 4.19 A): 1 out of 6 assignments used, quality = 0.78: HB3 ARG 78 + HG2 MET 83 OK 78 85 93 100 2.2-4.8 1645/3.3=78, 2953/1.8=78, 2823=69, 1.8/2780=66...(8) ?HB3 LEU 73 - HG2 MET 83 far 8 56 15 - 4.5-7.0 HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 5.4-11.3 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 7.4-14.1 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 17 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-3.3 3.3=100 QB LEU 84 - HG2 MET 383 poor 17 93 23 81 1.6-6.8 2.3/3002=62, 3005=30, 2951/1.8=9, ~2954=6...(9) HG2 ARG 78 - HG2 MET 83 far 7 100 8 - 2.4-6.6 QB LEU 84 - HG2 MET 83 far 7 93 8 - 2.8-7.1 HB3 ARG 74 - HG2 MET 83 far 2 63 3 - 1.7-7.1 QD LYS 80 - HG2 MET 383 far 2 63 3 - 3.3-7.8 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 4.5-9.4 QE MET 83 - HG2 MET 383 far 0 100 0 - 5.0-8.5 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.3-9.3 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 6.5-10.7 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 7.8-12.5 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 7.9-15.4 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 8.0-14.3 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 8.0-11.2 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 8.1-12.6 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.50 A increased from 4.88 A): 3 out of 6 assignments used, quality = 0.96: QD1 LEU 84 + HG2 MET 83 OK 90 100 90 100 1.6-5.5 1636/3.3=100, 3004/2.9=94, 2962/2.9=89, 1080/4.9=75...(11) QD1 LEU 84 + HG2 MET 383 OK 45 100 45 100 1.8-6.6 3002=100, 2.3/3005=71, 2954/1.8=19, 1080/2983=13...(6) QD1 LEU 87 + HG2 MET 83 OK 22 100 23 97 4.6-8.4 3123/6.3=52, 3097/4.9=52, 3117/6.8=45, 3133/2949=43...(9) ?HB3 LEU 73 - HG2 MET 83 poor 19 95 20 - 4.5-7.0 QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 5.9-10.4 Violated in 1 structures by 0.01 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 = 0.92: QD2 LEU 73 + HG2 MET 83 OK 92 100 93 100 2.3-5.8 2956/1.8=95, 2973/3.8=82, 2937/3.3=79, 2964/2.9=77...(28) QD2 LEU 73 - HG2 MET 383 poor 20 100 20 - 3.8-8.9 Violated in 3 structures by 0.07 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 5 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 - 7.3-11.1 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.5-10.3 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 7.6-12.1 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 7.6-11.4 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 13 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.4 3.3=100 QB LEU 84 - HG3 MET 383 poor 14 81 25 72 1.7-5.5 ~3002=40, 3005/1.8=29, ~2948=7, 2.3/2954=7...(10) QB LEU 84 - HG3 MET 83 far 6 81 8 - 3.1-7.0 HB3 ARG 74 - HG3 MET 83 far 4 81 5 - 3.4-6.8 HG2 ARG 78 - HG3 MET 83 far 2 99 3 - 3.5-7.7 HG LEU 86 - HG3 MET 83 far 2 60 3 - 3.1-7.7 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 4.9-8.9 QE MET 83 - HG3 MET 383 far 0 100 0 - 5.2-7.8 HG LEU 86 - HG3 MET 383 far 0 60 0 - 6.6-9.5 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 6.8-10.7 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 6.9-11.0 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 7.0-10.7 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 8.4-14.5 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 LEU 87 - HG3 MET 83 far 2 63 3 - 4.0-11.1 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 6.4-9.5 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 5.08 A increased from 4.52 A): 1 out of 6 assignments used, quality = 0.74: HB3 ARG 78 + HG3 MET 83 OK 74 85 88 100 3.5-5.8 2946/1.8=83, 1645/3.3=79, ~2780=56, 3.5/2803=39...(8) HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 5.5-11.0 HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 7.3-12.4 HB3 ARG 78 - HG3 MET 383 far 0 85 0 - 9.0-11.7 Violated in 4 structures by 0.11 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.36 A increased from 4.77 A): 4 out of 6 assignments used, quality = 0.98: QD1 LEU 84 + HG3 MET 83 OK 87 100 88 100 2.9-5.1 1636/3.3=99, 3004/2.9=93, 2962/2.9=86, 1080/4.9=72...(14) QD1 LEU 87 + HG3 MET 83 OK 54 100 55 99 4.1-7.5 3123/6.3=50, 3097/4.9=49, 3133/2956=49, 3115/2955=43...(10) QD1 LEU 84 + HG3 MET 383 OK 50 100 50 100 1.7-5.4 3002/1.8=100, ~3005=61, 2997/2955=13, 2.3/2951=12...(8) ?HB3 LEU 73 + HG3 MET 83 OK 33 95 68 51 3.7-5.6 1932/2956=21, 1918/2955=17, 1901/1903=12, 2968/2.9=10 QD1 LEU 87 - HG3 MET 383 far 2 100 3 - 5.6-9.1 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 5 assignments used, quality = 0.93: QD1 LEU 73 + HG3 MET 83 OK 87 100 88 100 1.5-4.7 1635/3.3=97, 2.1/2956=92, 1924/2971=77, ~8122=73...(25) QD1 LEU 73 + HG3 MET 383 OK 42 100 48 88 2.3-7.3 2969/3.0=28, 1081/5.0=22, 2963/3.0=21, 2939/6.7=20...(13) ?HB3 LEU 73 - HG3 MET 83 lone 6 39 73 20 3.7-5.6 1777/2956=12, 242/1903=5, 2969/2.9=2, 2940/6.3=1 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 7.1-12.2 Violated in 2 structures by 0.01 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG3 MET 83 OK 95 100 95 100 1.5-4.7 2973/2971=69, 2937/3.3=62, 2949/1.8=60, 2964/2.9=60...(25) QD2 LEU 73 - HG3 MET 383 far 10 100 10 - 4.1-8.0 Violated in 2 structures by 0.04 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 4 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 - 3.8-7.7 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 6.3-10.9 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 7.8-10.9 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 8 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLU 85 - HB3 MET 383 far 0 65 0 - 5.1-10.3 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.6-8.4 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 6.4-9.5 QG GLU 90 - HB3 MET 83 far 0 97 0 - 8.1-12.6 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.5-11.2 QG GLU 90 - HB3 MET 383 far 0 97 0 - 8.6-13.0 QB GLU 67 - HB3 MET 83 far 0 63 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.5 2.9=100 HG2 MET 83 - HB3 MET 383 far 0 100 0 - 6.0-10.0 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.8-11.6 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 8.5-13.0 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 MET 83 far 17 100 18 - 3.5-7.0 QD2 LEU 87 + HB3 MET 83 far 7 93 8 - 5.4-8.6 QD2 LEU 87 + HB3 MET 383 far 0 93 0 - 5.6-8.8 Violated in 9 structures by 0.14 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 MET 83 far 10 100 10 - 4.5-7.0 QD2 LEU 87 + HG2 MET 83 far 7 93 8 - 4.7-9.0 QD2 LEU 87 + HG2 MET 383 far 2 93 3 - 4.7-9.4 Violated in 16 structures by 0.55 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.95: QD1 LEU 84 + HB3 MET 83 OK 95 100 95 100 2.3-3.9 3004/1.8=88, 1636/4.2=70, 1080/4.3=59, 1074/3.8=46...(12) QD1 LEU 84 - HB3 MET 383 far 15 100 15 - 3.4-7.1 ?HB3 LEU 73 - HB3 MET 83 far 7 95 8 - 3.5-7.0 QD1 LEU 87 - HB3 MET 83 far 0 100 0 - 4.8-8.0 QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.4-9.6 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 9.8-13.5 QD1 LEU 65 - HB3 MET 83 far 0 97 0 - 9.9-14.0 Violated in 8 structures by 0.13 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 5.50 A increased from 4.69 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 73 + HB3 MET 83 OK 92 99 93 100 2.3-6.1 2.1/2964=88, 1635/4.2=87, 2972/3.0=84, 1073/3.8=67...(23) QD1 LEU 73 + HB3 MET 383 OK 40 99 48 85 3.6-7.1 2969/1.8=33, 1081/4.2=25, 2939/5.8=25, 2955/3.0=21...(8) ?HB3 LEU 73 - HB3 MET 83 poor 8 39 20 - 3.5-7.0 Violated in 1 structures by 0.02 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.99 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 73 + HB3 MET 83 OK 89 99 90 100 2.5-5.6 1784/3.0=84, 2956/2.9=71, 2970/1.8=66, 2949/2.9=58...(20) QD2 LEU 73 - HB3 MET 383 far 2 99 3 - 5.0-8.6 Violated in 2 structures by 0.04 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 7 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 4 40 10 - 1.9-5.4 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 5.4-9.5 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 7.8-10.9 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 8.5-12.7 QB GLN 91 - HB2 MET 83 far 0 76 0 - 9.8-13.9 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 8 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-2.9 2.9=100 QB GLU 85 - HB2 MET 383 far 0 65 0 - 4.6-10.0 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.1-8.1 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 6.1-8.6 QG GLU 90 - HB2 MET 83 far 0 97 0 - 6.9-12.0 QG GLU 90 - HB2 MET 383 far 0 97 0 - 7.7-12.0 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.1-11.5 QB GLU 67 - HB2 MET 83 far 0 63 0 - 9.5-14.0 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 8 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.3-4.5 3004=85, 1636/2977=84, 2962/1.8=82, 1080/1078=66...(12) QD1 LEU 87 + HB2 MET 83 OK 29 100 33 90 3.6-6.9 3097/4.3=38, 3123/6.1=36, 3117/6.2=33, 3115/2969=33...(8) QD1 LEU 84 + HB2 MET 383 OK 22 100 25 90 2.5-7.5 3002/3.0=75, ~3005=34, 2997/2969=13, 2954/3.0=11...(8) ?HB3 LEU 73 - HB2 MET 83 poor 17 95 48 37 1.9-5.4 1932/2970=15, 1918/2969=14, 2954/2.9=11, 318/6.1=4 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 5.1-8.8 QD1 LEU 65 - HB2 MET 83 far 0 97 0 - 9.3-13.6 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 5 assignments used, quality = 0.95: QD1 LEU 73 + HB2 MET 83 OK 89 99 90 100 1.5-4.8 1635/2977=87, 2972/3.0=75, 2.1/2970=66, ~2964=60...(23) QD1 LEU 73 + HB2 MET 383 OK 54 99 65 83 3.4-5.6 2997/3004=29, 1081/4.2=22, 2963/1.8=21, 2939/5.8=21...(9) ?HB3 LEU 73 - HB2 MET 83 lone 3 39 65 14 1.9-5.4 1777/2970=9, 2955/2.9=4, 2940/6.1=1 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + HB2 MET 83 OK 90 100 90 100 1.3-4.1 2973/3.0=84, 2964/1.8=79, 2956/2.9=73, 2937/2977=65...(21) QD2 LEU 73 - HB2 MET 383 poor 17 100 23 76 4.5-7.2 2.1/2969=28, 3067/3004=21, ~2963=16, 1782/5.8=15...(9) Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 6 assignments used, quality = 0.99: HG3 MET 83 + HA MET 83 OK 99 100 100 99 2.0-3.0 3.8=83, 3.3/1640=38, 2981/3.0=38, 2956/2973=31...(12) QB GLU 85 - HA MET 383 far 2 65 3 - 2.4-8.5 QB GLU 85 - HA MET 83 far 0 65 0 - 4.6-6.8 QG GLU 90 - HA MET 83 far 0 97 0 - 6.5-10.2 QG GLU 90 - HA MET 383 far 0 97 0 - 6.7-11.2 HG3 MET 83 - HA MET 383 far 0 100 0 - 7.6-10.0 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.32: QD1 LEU 73 + HA MET 83 OK 32 99 33 100 2.8-6.4 1924=99, 2.1/2973=88, 1635/1640=65, 1073/3.0=56...(18) QD1 LEU 73 - HA MET 383 far 12 99 13 - 3.3-7.4 ?HB3 LEU 73 - HA MET 83 far 4 39 10 - 3.9-6.8 HB3 ARG 44 - HA MET 83 far 0 81 0 - 8.7-11.1 Violated in 16 structures by 0.83 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.57: QD2 LEU 73 + HA MET 83 OK 57 100 58 100 2.8-4.8 1784=93, 2.1/1924=57, 2956/2971=42, 2964/3.0=42...(19) QD2 LEU 73 - HA MET 383 far 2 100 3 - 3.9-8.4 Violated in 4 structures by 0.12 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HA MET 83 far 2 93 3 - 3.9-6.8 Violated in 20 structures by 1.99 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.33 A increased from 4.08 A): 1 out of 10 assignments used, quality = 0.80: QD2 LEU 86 + HA MET 83 OK 80 98 90 91 1.8-4.6 2.1/3062=61, 1098/382=59, 2998/5.4=22, 1090/6.9=19 ?HB3 LEU 73 - HA MET 83 far 7 100 8 - 3.9-6.8 QG2 VAL 77 - HA MET 83 far 5 95 5 - 4.5-7.8 QD2 LEU 86 - HA MET 383 far 0 98 0 - 5.4-8.3 QG1 VAL 77 - HA MET 83 far 0 100 0 - 5.9-9.6 QG2 VAL 77 - HA MET 383 far 0 95 0 - 7.3-11.1 QG1 VAL 88 - HA MET 383 far 0 99 0 - 7.6-12.2 QG1 VAL 77 - HA MET 383 far 0 100 0 - 7.7-11.2 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.0-10.8 Violated in 1 structures by 0.01 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.35 A increased from 3.48 A): 2 out of 12 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 100 100 100 100 3.9-4.4 1640=93, 2977/3.0=74, 3.3/2971=70, 1648/3.0=64...(13) HB2 LEU 86 + HA MET 83 OK 24 96 28 92 3.5-7.6 3.1/2975=61, 3.9/382=57, 3.1/3062=52 QB LEU 84 - HA MET 383 poor 17 81 30 71 1.7-6.9 3005/3.8=34, 1782/1784=17, 2939/1924=17, 3009/382=11...(9) HG LEU 86 - HA MET 83 poor 15 60 25 - 1.7-6.3 QB LEU 84 - HA MET 83 far 0 81 0 - 5.0-5.7 HB3 ARG 74 - HA MET 83 far 0 81 0 - 5.1-7.7 HG2 ARG 78 - HA MET 83 far 0 99 0 - 5.4-9.0 HB2 LEU 86 - HA MET 383 far 0 96 0 - 5.7-8.7 QE MET 83 - HA MET 383 far 0 100 0 - 6.2-9.8 HG LEU 86 - HA MET 383 far 0 60 0 - 6.2-8.6 HB3 GLU 41 - HA MET 83 far 0 85 0 - 7.9-11.1 HG2 ARG 78 - HA MET 383 far 0 99 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 13 assignments used, quality = 0.98: QE MET 83 + HB2 MET 83 OK 98 100 100 99 1.7-2.6 8124=71, 1636/3004=49, 1640/3.0=43, 1648/3.8=38...(11) HB3 ARG 74 - HB2 MET 83 poor 16 81 20 - 2.9-6.7 QB LEU 84 - HB2 MET 383 far 12 81 15 - 2.0-7.4 HG LEU 86 - HB2 MET 83 far 5 60 8 - 3.6-8.9 HB2 LEU 86 - HB2 MET 83 far 2 96 3 - 3.6-9.7 QB LEU 84 - HB2 MET 83 far 2 81 3 - 3.9-5.1 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 4.2-8.0 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 5.9-9.3 HG LEU 86 - HB2 MET 383 far 0 60 0 - 6.0-8.4 QE MET 83 - HB2 MET 383 far 0 100 0 - 6.8-9.4 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 7.7-14.3 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 8.5-11.7 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 2.9-3.6 3.6=100 H LEU 84 - HA MET 383 far 2 100 3 - 4.3-8.5 H ARG 78 - HA MET 83 far 0 85 0 - 6.8-8.6 H ARG 78 - HA MET 383 far 0 85 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.6-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 5.6-9.7 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): 2 out of 4 assignments used, quality = 0.93: H LEU 84 + HG3 MET 83 OK 90 100 90 100 2.7-5.0 4.9=100 H ARG 78 + HG3 MET 83 OK 26 85 33 96 4.1-7.4 1025/3.3=78, 4.1/2953=59, 2835/2803=29, ~272=22 H LEU 84 - HG3 MET 383 poor 16 100 23 73 4.1-6.8 ~3005=50, 2983/1.8=14, 1080/2954=14, 3.1/2951=11...(6) H ARG 78 - HG3 MET 383 far 0 85 0 - 7.7-10.9 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 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 3.9-4.6 1068/1.8=86, 3.0/2971=83, 5.0=78, 1648/3.3=67...(14) H MET 83 - HG3 MET 383 far 0 97 0 - 5.8-8.5 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 6 assignments used, quality = 0.48: H GLN 82 + HG2 MET 83 OK 48 92 53 100 4.9-6.6 347/1068=86, 1061/2.9=78, 1646/3.3=67, 1056/7.4=35 H GLU 85 - HG2 MET 83 poor 20 99 20 - 4.4-8.1 H GLU 85 - HG2 MET 383 far 15 99 15 - 4.2-9.0 H GLN 82 - HG2 MET 383 far 9 92 10 - 4.7-9.1 H ALA 42 - HG2 MET 83 far 0 97 0 - 7.2-12.1 H ALA 43 - HG2 MET 83 far 0 99 0 - 7.9-12.5 Violated in 13 structures by 0.30 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.33 A increased from 4.74 A): 3 out of 4 assignments used, quality = 0.97: H LEU 84 + HG2 MET 83 OK 95 97 98 100 2.0-5.2 4.9=100 H LEU 84 + HG2 MET 383 OK 28 97 30 95 3.1-8.2 1080/3002=85, 3.1/3005=61, 2980/1.8=10, ~2951=9 H ARG 78 + HG2 MET 83 OK 24 97 25 99 4.8-6.8 1025/3.3=91, 4.1/2946=63, 4.1/2780=55, ~272=23 H ARG 78 - HG2 MET 383 far 0 97 0 - 7.8-12.1 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.37 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 3.0-4.3 1068=100, 2981/1.8=68, 1648/3.3=54, ~2971=51...(13) H MET 83 - HG2 MET 383 far 2 100 3 - 4.5-8.6 Violated in 0 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 1.9-4.0 4.3=96, 1078/1.8=83, 353/3.8=61, 1080/2962=54...(15) H ARG 78 - HB3 MET 83 far 0 97 0 - 4.6-6.3 H LEU 84 - HB3 MET 383 far 0 97 0 - 5.9-9.0 H ARG 78 - HB3 MET 383 far 0 97 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-2.4 3.8=100 H MET 83 - HB3 MET 383 far 0 97 0 - 7.5-10.4 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 4 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.1-3.7 4.3=98, 2985/1.8=75, 348/3.8=64, 1080/3004=54...(15) H LEU 84 - HB2 MET 383 far 0 100 0 - 4.8-9.4 H ARG 78 - HB2 MET 83 far 0 85 0 - 4.8-6.3 H ARG 78 - HB2 MET 383 far 0 85 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.1-3.5 3.8=100 H MET 83 - HB2 MET 383 far 0 100 0 - 6.6-11.2 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.83 A increased from 4.54 A): 2 out of 6 assignments used, quality = 0.93: HA LYS 80 + HB3 MET 83 OK 89 100 90 99 1.7-4.8 8127/4.2=76, 2861/2962=57, 2903/3.8=56, 2904/4.3=48...(8) HA LEU 84 + HB3 MET 83 OK 34 71 48 100 3.7-5.5 3.0/2985=77, 4.0/2962=62, ~1078=59, ~2987=54...(9) HA LEU 84 - HB3 MET 383 far 0 71 0 - 5.8-10.3 HA LYS 80 - HB3 MET 383 far 0 100 0 - 5.9-7.9 HA ARG 66 - HB3 MET 83 far 0 96 0 - 6.9-10.7 HA ARG 66 - HB3 MET 383 far 0 96 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 5.39 A increased from 4.54 A): 2 out of 6 assignments used, quality = 0.95: HA LYS 80 + HB2 MET 83 OK 82 100 83 100 2.2-5.1 8127/2977=93, 2903/3.8=68, 2990/1.8=67, 2861/3004=64...(8) HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.7-4.3 3.0/1078=88, 6.1=70, 4.0/3004=68, ~2985=66...(9) HA LEU 84 - HB2 MET 383 far 7 71 10 - 4.1-10.7 HA LYS 80 - HB2 MET 383 far 5 100 5 - 5.1-8.8 HA ARG 66 - HB2 MET 83 far 0 96 0 - 6.6-11.8 HA ARG 66 - HB2 MET 383 far 0 96 0 - 8.3-13.8 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 10 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 poor 20 100 20 - 1.8-6.5 QD1 LEU 87 - HG LEU 384 far 2 100 3 - 1.8-7.9 ?HB3 LEU 73 - HG LEU 384 far 2 95 3 - 2.5-7.9 ?HB3 LEU 73 - HG LEU 84 far 2 95 3 - 3.1-7.2 QD1 LEU 84 - HG LEU 384 far 0 100 0 - 3.4-8.5 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 6.7-10.3 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 6.8-10.6 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 7.7-13.3 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.64: QD1 LEU 73 + HG LEU 84 OK 42 100 43 98 1.2-4.4 2997/2.1=58, ~3067=32, 2939/2.5=29, ~8247=27...(22) QD1 LEU 73 + HG LEU 384 OK 39 100 43 92 1.6-4.8 ~3067=44, 2997/2.1=35, 2939/2.5=25, 1923/3.6=17...(18) ?HB3 LEU 73 - HG LEU 84 poor 8 39 20 - 3.1-7.2 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 6.2-13.2 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 7.1-10.6 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 7.9-12.4 Violated in 6 structures by 0.08 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 2 out of 19 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 30 93 33 97 2.2-4.1 1636=91, 1635/2997=20, 8127/2861=17, 4.2/3004=17...(13) HG2 ARG 70 - QD1 LEU 84 poor 14 92 25 61 1.2-4.5 3.9/2996=22, 2574=18, 2.5/2573=15, 1.8/2572=14...(7) QB LEU 84 - QD1 LEU 384 far 5 100 5 - 2.7-5.7 ?HB3 LEU 73 - QD1 LEU 84 far 4 28 15 - 1.7-4.8 ?HB3 LEU 73 - QD1 LEU 384 far 2 28 8 - 1.9-5.8 QE MET 83 - QD1 LEU 384 far 0 93 0 - 3.1-6.1 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 3.3-6.6 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.9-5.9 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.3-9.2 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 5.4-11.0 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.5-7.9 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 5.5-10.7 HG2 ARG 70 - QD1 LEU 384 far 0 92 0 - 5.9-9.7 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 6.8-12.3 HB2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.6-14.5 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.1-12.8 QB ARG 48 - QD1 LEU 384 far 0 76 0 - 9.9-13.7 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 10.0-13.4 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 13 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 ARG 74 - QD1 LEU 84 poor 15 73 45 45 1.1-3.0 2684/3006=17, 2677/2680=10, 3.2/8315=9, 3.9/3026=9...(6) HG LEU 87 - QD1 LEU 84 far 0 95 0 - 3.0-6.1 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 3.4-8.5 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 3.5-7.3 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 3.8-5.5 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.0-6.6 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 4.2-7.8 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 6.6-12.5 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.3-13.3 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 8.3-12.0 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 9.1-14.6 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.40: HA ARG 70 + QD1 LEU 84 OK 40 98 48 87 1.6-3.7 2687/3006=31, 2.5/2573=26, 2688/8315=23, 1195/2574=20...(11) HA ARG 70 - QD1 LEU 384 far 0 98 0 - 4.2-7.5 Violated in 19 structures by 0.82 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 2 out of 8 assignments used, quality = 0.67: QD1 LEU 73 + QD1 LEU 84 OK 52 100 58 90 1.2-2.2 1635/1636=43, 2.1/3067=28, 2993/2.1=17, 1918=15...(21) QD1 LEU 73 + QD1 LEU 384 OK 32 100 50 63 1.3-2.6 2993/2.1=16, 2.1/3067=13, 1918=11, 2939/2.3=11...(15) ?HB3 LEU 73 - QD1 LEU 84 poor 9 39 23 - 1.7-4.8 ?HB3 LEU 73 - QD1 LEU 384 far 3 39 8 - 1.9-5.8 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 6.6-9.6 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.3-10.0 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 7.4-10.5 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 8.3-13.1 Violated in 0 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 2 out of 10 assignments used, quality = 0.72: QD2 LEU 86 + QB LEU 84 OK 53 100 55 96 1.7-4.3 3049/3117=71, 1090/3012=31, 2975/5.4=25, 3077/3009=24...(13) QD2 LEU 86 + QB LEU 384 OK 40 100 50 81 1.2-3.7 3.1/2999=62, 2.1/3055=15, 3077/3009=10, 2.1/321=10...(9) ?HB3 LEU 73 - QB LEU 84 poor 20 100 20 - 2.1-6.0 QG2 VAL 77 - QB LEU 384 far 10 99 10 - 2.6-7.4 QG1 VAL 77 - QB LEU 384 far 10 98 10 - 3.5-8.6 QG1 VAL 88 - QB LEU 84 far 7 95 8 - 3.7-7.3 ?HB3 LEU 73 - QB LEU 384 far 5 100 5 - 3.7-6.7 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 4.6-9.1 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 5.2-8.2 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 6.2-7.5 Violated in 19 structures by 1.02 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 8 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 far 14 83 18 - 2.1-6.0 HB3 LEU 86 - QB LEU 384 poor 13 96 30 45 1.6-4.1 3.1/2998=19, 3.1/3055=10, 3.9/3009=8, 3.0/321=7...(7) HB3 LEU 89 - QB LEU 84 far 0 89 0 - 4.3-9.6 HB3 LEU 65 - QB LEU 84 far 0 100 0 - 4.7-8.3 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 4.9-6.9 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 6.5-10.0 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 8.8-11.0 Violated in 20 structures by 1.36 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 0 out of 8 assignments used, quality = 0.00: HB2 MET 83 + QB LEU 384 poor 15 76 20 - 2.0-7.4 HB2 MET 83 + QB LEU 84 far 11 76 15 - 3.9-5.1 HB VAL 77 + QB LEU 384 far 0 99 0 - 4.5-11.0 HB VAL 77 + QB LEU 84 far 0 99 0 - 5.2-12.0 HG3 GLU 81 + QB LEU 84 far 0 76 0 - 5.5-7.6 HG3 GLU 81 + QB LEU 384 far 0 76 0 - 7.2-12.8 HG3 GLU 113 + QB LEU 384 far 0 65 0 - 7.4-11.7 HG3 GLU 113 + QB LEU 84 far 0 65 0 - 7.9-13.7 Violated in 18 structures by 0.41 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.36: HB2 LEU 87 + QB LEU 84 OK 36 81 45 99 2.4-5.2 3.1/3117=70, 3.1/3114=52, 4.2/3015=35, ~3123=34...(18) HB VAL 88 - QB LEU 84 far 7 71 10 - 2.8-7.7 HB2 LEU 87 - QB LEU 384 far 2 81 3 - 4.4-7.4 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 6.9-11.6 HB VAL 88 - QB LEU 384 far 0 71 0 - 6.9-9.4 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 8.5-14.4 Violated in 18 structures by 1.04 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 384 poor 15 100 25 59 1.8-6.6 3005/2.3=35, 2948=10, 2949/3067=10, 1.8/2954=8...(7) HG2 MET 83 - QD1 LEU 84 far 7 100 8 - 1.6-5.5 HB2 CYS 69 - QD1 LEU 84 far 7 97 8 - 2.0-6.4 HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 4.7-9.3 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 5.3-9.7 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 5.5-10.4 Violated in 17 structures by 0.63 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 4.6-9.2 HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 5.8-8.9 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 6.4-10.6 HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 8.6-13.4 Violated in 20 structures by 3.09 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.83 A increased from 3.40 A): 1 out of 8 assignments used, quality = 0.78: HB2 MET 83 + QD1 LEU 84 OK 78 85 93 99 2.3-4.5 1.8/2962=61, 2977/1636=56, 1078/1080=53, 3.8/1074=36...(14) HB2 MET 83 - QD1 LEU 384 far 11 85 13 - 2.5-7.5 HB VAL 77 - QD1 LEU 384 far 10 97 10 - 2.7-7.6 HB VAL 77 - QD1 LEU 84 far 5 97 5 - 3.5-8.6 HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 4.7-7.1 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 7.2-12.2 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 9.5-13.2 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 9.6-14.0 Violated in 2 structures by 0.04 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.35: HG2 MET 83 + QB LEU 384 OK 35 87 43 94 1.6-6.8 3002/2.3=84, 2949/2938=14, ~2954=12, 2947=12...(11) HB2 CYS 69 - QB LEU 84 poor 15 73 20 - 3.4-7.1 HG2 MET 83 - QB LEU 84 far 11 87 13 - 2.8-7.1 HB2 CYS 69 - QB LEU 384 far 9 73 13 - 4.4-9.3 Violated in 20 structures by 6.70 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 7 assignments used, quality = 0.54: HD2 PRO 75 + QD1 LEU 84 OK 54 100 55 99 1.5-3.9 2683=60, 1.8/8315=54, 2.9/2697=48, 3.6/3007=42...(15) HA GLN 71 - QD1 LEU 84 far 0 68 0 - 3.9-5.7 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 4.4-7.2 HD2 PRO 75 - QD1 LEU 384 far 0 100 0 - 5.4-8.6 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 5.9-11.4 HA GLN 71 - QD1 LEU 384 far 0 68 0 - 7.3-10.7 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 9.7-14.0 Violated in 18 structures by 1.04 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.37: HA PRO 75 + QD1 LEU 84 OK 37 99 38 99 3.3-5.1 2.2/2697=66, 3.6/3006=56, 1643/1636=49, 3.6/8315=41...(13) HA PRO 75 - QD1 LEU 384 far 0 99 0 - 5.4-9.3 Violated in 9 structures by 0.22 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 86 + QB LEU 384 far 10 99 10 - 3.6-6.3 HA GLU 67 + QB LEU 84 far 0 93 0 - 5.0-9.2 HA LEU 86 + QB LEU 84 far 0 99 0 - 5.5-6.4 HA GLU 67 + QB LEU 384 far 0 93 0 - 5.6-11.9 HA GLU 76 + QB LEU 384 far 0 100 0 - 8.4-12.3 HA GLU 76 + QB LEU 84 far 0 100 0 - 9.0-11.9 Violated in 20 structures by 1.94 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.84 A increased from 3.87 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + QB LEU 84 OK 99 99 100 100 3.1-4.0 383/2.5=79, 3023/2.3=76, 358/3012=73, 361/1079=65...(18) H LEU 86 + QB LEU 384 OK 43 99 45 96 2.9-5.3 3.9/2999=77, 3077/2998=33, 1101/2938=18, 1097/3114=18...(16) HD1 TRP 72 - QB LEU 384 far 0 85 0 - 6.7-11.1 HZ PHE 47 - QB LEU 84 far 0 90 0 - 6.9-9.4 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 7.0-11.1 HZ PHE 47 - QB LEU 384 far 0 90 0 - 8.5-11.2 Violated in 6 structures by 0.04 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.42 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.93: H LEU 87 + QB LEU 84 OK 87 97 90 100 3.0-4.7 3017/2.5=88, 4.0/3001=77, 4.7/3117=73, 357/3012=64...(17) H LEU 87 + QB LEU 384 OK 45 97 48 98 2.7-6.0 4.6/2999=79, 1105/2998=33, 1103/2939=29, 4.7/3114=26...(15) Violated in 6 structures by 0.09 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.97 A increased from 3.74 A): 1 out of 6 assignments used, quality = 0.99: H GLU 85 + QB LEU 84 OK 99 100 100 99 1.4-3.9 4.0=99 H GLU 85 - QB LEU 384 far 5 100 5 - 4.0-7.1 H GLN 82 - QB LEU 84 far 0 73 0 - 4.4-5.9 H GLN 82 - QB LEU 384 far 0 73 0 - 5.6-9.6 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 6.2-10.1 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 9.9-13.6 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 4 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.0-2.9 3.1=100 H LEU 84 - QB LEU 384 far 5 100 5 - 3.2-6.4 H ARG 78 - QB LEU 384 far 0 68 0 - 5.5-10.0 H ARG 78 - QB LEU 84 far 0 68 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 5.26 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.2-5.4 353/1079=95, 1074/2.3=77, 6.2=60, 356/3012=56...(11) H MET 83 - QB LEU 384 poor 15 90 23 74 4.1-7.9 5.0/3005=50, 1073/2939=24, 1072/2938=17, 3.0/2976=8...(6) Violated in 1 structures by 0.01 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.53: H VAL 88 + QB LEU 84 OK 53 93 58 100 2.8-5.0 3098/3117=71, 4.2/3001=70, 3020/2.5=69, 5.0/3114=49...(10) H VAL 88 - QB LEU 384 far 0 93 0 - 5.6-8.4 Violated in 19 structures by 0.90 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 2.8-3.3 383=86, 358/3.6=84, 361/3.0=65, 3023/4.0=63...(20) H LEU 86 - HA LEU 384 far 14 93 15 - 4.5-7.1 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 6.0-10.1 HZ PHE 47 - HA LEU 84 far 0 73 0 - 7.7-11.0 HD1 TRP 72 - HA LEU 384 far 0 65 0 - 8.6-12.0 HZ PHE 47 - HA LEU 384 far 0 73 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.84: H LEU 87 + HA LEU 84 OK 84 85 100 99 2.6-4.3 4.7/3123=50, 363/383=45, 357/3.6=42, 4.6/3020=33...(16) H LEU 87 - HA LEU 384 far 2 85 3 - 4.2-6.7 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 7 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 2.6-3.6 3.6=100 H GLU 85 - HA LEU 384 far 12 100 13 - 4.5-8.0 H GLN 82 - HA LEU 84 far 0 73 0 - 5.9-7.3 H GLN 82 - HA LEU 384 far 0 73 0 - 6.0-12.0 HE21 GLN 71 - HA LEU 84 far 0 97 0 - 8.2-12.9 H ALA 43 - HA LEU 84 far 0 92 0 - 8.9-12.8 H ALA 42 - HA LEU 84 far 0 100 0 - 9.1-13.4 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 4 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.5-2.9 3.0=100 H LEU 84 - HA LEU 384 far 0 100 0 - 4.4-8.9 H ARG 78 - HA LEU 84 far 0 68 0 - 8.4-9.5 H ARG 78 - HA LEU 384 far 0 68 0 - 8.6-12.4 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 2 assignments used, quality = 0.68: H VAL 88 + HA LEU 84 OK 68 93 73 100 3.7-6.3 3015/2.5=79, 3098/3123=77, 4.6/3017=68, 362/383=54...(12) H VAL 88 - HA LEU 384 far 0 93 0 - 6.8-8.7 Violated in 10 structures by 0.18 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 5.18 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.88: H GLU 85 + HG LEU 84 OK 88 97 90 100 3.3-5.1 3012/2.5=88, 355/3022=83, 5.5=82, 3024/2.1=79...(6) H GLU 85 - HG LEU 384 far 12 97 13 - 4.1-10.4 HE21 GLN 71 - HG LEU 84 far 2 85 3 - 4.9-11.5 H ALA 43 - HG LEU 84 far 0 73 0 - 9.4-15.3 Violated in 5 structures by 0.09 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.78 A increased from 3.56 A): 1 out of 4 assignments used, quality = 0.94: H LEU 84 + HG LEU 84 OK 94 100 95 99 1.4-4.4 1079/2.5=80, 3025/2.1=79, 5.3=37, 355/3021=32...(13) H LEU 84 - HG LEU 384 far 17 100 18 - 3.0-9.5 H ARG 78 - HG LEU 384 far 0 68 0 - 5.0-11.6 H ARG 78 - HG LEU 84 far 0 68 0 - 6.4-9.6 Violated in 4 structures by 0.06 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 1 out of 6 assignments used, quality = 0.35: H LEU 86 + QD1 LEU 84 OK 35 93 38 99 4.3-5.5 383/4.0=52, 361/1080=51, 358/3024=49, 3009/2.3=45...(11) HD1 TRP 72 - QD1 LEU 384 far 2 65 3 - 3.8-9.2 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 4.9-9.4 H LEU 86 - QD1 LEU 384 far 0 93 0 - 5.0-7.2 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 8.0-9.6 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 8.4-11.2 Violated in 19 structures by 0.91 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 5.09 A increased from 4.08 A): 1 out of 7 assignments used, quality = 0.95: H GLU 85 + QD1 LEU 84 OK 95 97 98 100 3.4-4.8 5.2=93, 3012/2.3=89, 354/1080=87, 3021/2.1=75...(15) H GLU 85 - QD1 LEU 384 far 2 97 3 - 5.1-8.8 HE21 GLN 71 - QD1 LEU 84 far 2 85 3 - 5.2-8.4 H ALA 43 - QD1 LEU 84 far 0 73 0 - 8.9-11.5 H ALA 43 - QD1 LEU 384 far 0 73 0 - 9.4-13.9 HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 9.4-13.6 H ALA 42 - QD1 LEU 84 far 0 99 0 - 9.7-12.3 Violated in 2 structures by 0.03 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.95: H LEU 84 + QD1 LEU 84 OK 95 100 95 100 1.2-3.3 1080=100, 1079/2.3=71, 3022/2.1=54, 1078/3004=35...(18) H LEU 84 - QD1 LEU 384 far 0 100 0 - 3.8-7.6 H ARG 78 - QD1 LEU 84 far 0 68 0 - 4.8-6.5 H ARG 78 - QD1 LEU 384 far 0 68 0 - 5.2-7.8 Violated in 5 structures by 0.05 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.48 A increased from 4.22 A): 2 out of 4 assignments used, quality = 0.71: H ARG 74 + QD1 LEU 84 OK 61 63 98 99 1.3-4.4 4.8/3006=52, 314/2996=43, 4.8/2680=37, 5.9/3007=36...(18) H GLN 71 + QD1 LEU 84 OK 27 93 30 97 3.7-5.3 3.6/2996=75, 277=42, 4.0/2573=35, 5.0/2574=27...(9) H ARG 74 - QD1 LEU 384 far 9 63 15 - 4.5-6.3 H GLN 71 - QD1 LEU 384 far 0 93 0 - 6.9-10.4 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 5 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 84 far 0 87 0 - 5.0-8.6 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 5.1-9.3 HE ARG 44 + QD1 LEU 384 far 0 71 0 - 6.8-9.4 H LEU 65 + QD1 LEU 84 far 0 60 0 - 7.5-10.3 H ARG 66 + QD1 LEU 384 far 0 87 0 - 8.4-10.2 Violated in 20 structures by 1.65 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 4.7-7.1 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 7.1-10.6 QD1 LEU 84 + HG3 GLU 381 far 0 96 0 - 7.2-12.2 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 7.8-13.2 QD1 LEU 87 + HG3 GLU 381 far 0 96 0 - 9.0-12.8 QD1 LEU 65 + HG3 GLU 81 far 0 100 0 - 9.1-14.9 Violated in 20 structures by 2.30 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 17 assignments used, quality = 0.00: QD1 LEU 87 + HG2 GLU 85 far 3 58 5 - 3.8-7.9 QD1 LEU 84 + HG2 GLU 85 far 1 58 3 - 4.2-6.2 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 5.2-7.2 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 5.5-10.3 QD1 LEU 84 + HG2 GLU 385 far 0 58 0 - 5.8-9.4 QD1 LEU 87 + HG2 GLU 385 far 0 58 0 - 6.1-9.5 QD1 LEU 84 + HG2 GLU 381 far 0 96 0 - 6.2-11.8 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 7.2-14.4 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 7.4-11.5 QD2 LEU 89 + HG2 GLU 385 far 0 56 0 - 7.9-12.2 QD1 LEU 87 + HG2 GLU 381 far 0 96 0 - 8.6-12.7 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 8.7-11.7 QD1 LEU 65 + HG2 GLU 81 far 0 100 0 - 9.5-15.1 QD1 LEU 65 + HG2 GLU 385 far 0 65 0 - 9.9-13.6 Violated in 18 structures by 0.35 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.79 A increased from 4.03 A): 1 out of 9 assignments used, quality = 0.66: QD2 LEU 86 + HG3 GLU 85 OK 66 68 98 99 1.8-5.0 2.1/3057=90, 3031/1.8=60, 6.6/1389=34, 1098/5.8=32...(9) QD2 LEU 86 - HG3 GLU 385 far 5 68 8 - 3.8-6.8 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 5.6-11.0 QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 6.3-8.4 QG1 VAL 77 - HG3 GLU 385 far 0 95 0 - 8.5-13.5 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 8.6-12.4 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 9.4-14.3 Violated in 4 structures by 0.04 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 5.44 A increased from 4.35 A): 1 out of 14 assignments used, quality = 0.66: QD2 LEU 86 + HG2 GLU 85 OK 66 68 98 100 2.2-5.4 3030/1.8=94, ~3057=80, 1098/5.8=42, 1090/1085=40...(8) QD2 LEU 86 - HG2 GLU 385 lone 4 68 33 18 2.9-6.8 2998/6.6=12, 1090/1085=6 QD2 LEU 86 - HG2 GLU 381 far 2 37 5 - 5.4-11.1 QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 6.1-8.3 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 6.4-12.1 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.4-9.5 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 7.0-10.9 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.9-13.1 QG1 VAL 77 - HG2 GLU 385 far 0 95 0 - 8.0-12.5 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 8.6-12.2 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 8.6-11.6 Violated in 3 structures by 0.03 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 88 + HA GLU 85 far 7 90 8 - 3.6-5.6 QG1 VAL 88 + HA GLU 385 far 0 90 0 - 5.3-9.1 QG1 VAL 77 + HA GLU 385 far 0 83 0 - 7.9-12.6 QD1 LEU 93 + HA GLU 85 far 0 96 0 - 9.0-14.2 QG1 VAL 77 + HA GLU 85 far 0 83 0 - 9.2-13.0 Violated in 20 structures by 1.34 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 0 out of 9 assignments used, quality = 0.00: QG1 VAL 88 + QB GLU 85 far 5 90 5 - 4.7-6.5 QG1 VAL 88 + QB GLU 385 far 0 90 0 - 5.6-8.9 QG1 VAL 77 + QB GLU 385 far 0 83 0 - 7.5-12.3 QG1 VAL 77 + QB GLU 85 far 0 83 0 - 8.4-11.9 QD1 LEU 93 + QB GLU 85 far 0 96 0 - 8.5-13.2 QD1 LEU 93 + QB GLU 385 far 0 96 0 - 9.4-15.1 QD2 LEU 118 + QB GLU 85 far 0 99 0 - 9.6-13.8 Violated in 20 structures by 0.96 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.43 A increased from 4.82 A): 1 out of 8 assignments used, quality = 0.34: HB2 SER 79 + HG2 GLU 81 OK 34 52 98 67 2.0-5.3 344/4.9=38, 342/5.0=36, 331/7.3=15 HB2 SER 79 - HG2 GLU 85 far 11 89 13 - 4.9-9.2 HA SER 79 - HG2 GLU 81 poor 10 52 63 31 3.5-6.7 344/4.9=18, 342/5.0=14 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 6.6-13.4 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.6-10.4 HA SER 79 - HG2 GLU 381 far 0 52 0 - 8.9-15.1 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 8.9-14.3 HA GLU 41 - HG2 GLU 85 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 6.1-9.8 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.6-11.2 HA GLU 41 + HG3 GLU 85 far 0 100 0 - 8.7-12.4 HB2 SER 79 + HG3 GLU 385 far 0 89 0 - 9.3-14.1 Violated in 20 structures by 2.18 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 - 8.3-13.5 Violated in 20 structures by 6.66 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.81: H GLU 85 + HG3 GLU 85 OK 81 83 100 98 1.9-3.5 1085/1.8=76, 3.0/1389=59, 5.2=43, 358/5.8=24...(12) H GLU 85 - HG3 GLU 385 far 4 83 5 - 2.8-7.7 H GLN 82 - HG3 GLU 85 far 0 100 0 - 4.9-6.5 H GLN 82 - HG3 GLU 385 far 0 100 0 - 7.3-11.0 H GLU 114 - HG3 GLU 385 far 0 76 0 - 9.8-15.6 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 1 assignment used, quality = 0.00: H SER 111 + HG2 GLU 85 far 0 99 0 - 9.2-14.4 Violated in 20 structures by 7.59 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 9 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 93 96 100 98 1.8-3.3 1085=75, 3037/1.8=62, ~1389=31, ~325=26...(11) H GLN 82 + HG2 GLU 81 OK 47 60 83 96 1.7-3.6 1058/1.8=63, 1062/2.9=41, 5.0=37, 335/4.9=31...(9) H GLN 82 - HG2 GLU 85 far 5 97 5 - 3.7-5.6 H GLU 85 - HG2 GLU 385 far 0 96 0 - 4.6-8.8 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.7-8.8 H GLU 85 - HG2 GLU 381 far 0 58 0 - 6.9-15.3 H GLN 82 - HG2 GLU 385 far 0 97 0 - 7.0-12.0 HE21 GLN 71 - HG2 GLU 81 far 0 65 0 - 7.2-15.2 H GLN 82 - HG2 GLU 381 far 0 60 0 - 8.5-14.1 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 2 assignments used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 6.9-12.0 H SER 111 + QB GLU 385 far 0 99 0 - 8.4-14.6 Violated in 20 structures by 4.31 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.3-3.3 3.3=100 H GLN 82 - QB GLU 85 far 10 100 10 - 3.5-7.0 H GLU 85 - QB GLU 385 far 5 65 8 - 3.5-7.8 H GLN 82 - QB GLU 385 far 0 100 0 - 6.1-11.3 H GLU 114 - QB GLU 385 far 0 90 0 - 7.6-13.8 H GLU 114 - QB GLU 85 far 0 90 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 + QB GLU 385 far 0 100 0 - 5.8-12.0 H GLU 113 + QB GLU 85 far 0 100 0 - 7.1-9.9 H GLY 110 + QB GLU 85 far 0 99 0 - 8.4-13.8 Violated in 20 structures by 2.42 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.3-2.7 3.0=100 H GLU 85 - HA GLU 385 far 0 83 0 - 4.4-7.9 H GLN 82 - HA GLU 85 far 0 100 0 - 5.2-8.5 H GLN 82 - HA GLU 385 far 0 100 0 - 7.0-12.9 H GLU 114 - HA GLU 385 far 0 76 0 - 8.5-15.0 H GLU 114 - HA GLU 85 far 0 76 0 - 9.1-13.3 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + HA GLU 85 far 15 100 15 - 3.5-5.9 H VAL 88 + HA GLU 385 far 0 100 0 - 5.4-8.7 Violated in 20 structures by 1.41 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 10 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 40 100 48 84 2.4-5.0 1.8/1888=49, 1131/3088=37, 1886=31, 4.6/3087=22...(6) HB3 LEU 86 - HA LEU 386 far 7 99 8 - 3.6-6.5 HB3 LEU 89 - HA LEU 386 far 2 100 3 - 3.6-7.9 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 6.7-11.3 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 7.2-10.0 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 7.9-12.8 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 8.4-12.8 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 4 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-3.2 3.1=100 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 4.4-7.4 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 11 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 QD2 LEU 86 - HB3 LEU 386 far 2 100 3 - 3.2-6.6 QG1 VAL 88 - HB3 LEU 386 far 2 83 3 - 3.7-7.3 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 5.2-8.7 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 6.7-11.6 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 7.1-12.6 QG1 VAL 77 - HB3 LEU 386 far 0 90 0 - 8.4-13.6 QG2 VAL 77 - HB3 LEU 386 far 0 100 0 - 8.4-12.6 QQG VAL 104 - HB3 LEU 86 far 0 92 0 - 10.0-13.9 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 12 assignments used, quality = 0.21: QD1 LEU 87 + QD2 LEU 86 OK 21 99 35 59 1.3-3.9 3.1/3052=21, 3096/1105=12, 8271/8187=10, 3121/2.1=8...(13) QD1 LEU 87 - QD2 LEU 386 far 5 99 5 - 2.3-7.1 QD1 LEU 84 - QD2 LEU 386 far 5 99 5 - 2.6-5.5 QD1 LEU 84 - QD2 LEU 86 far 2 99 3 - 2.5-5.0 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.9-8.2 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 5.0-8.6 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 5.8-10.0 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 6.2-8.9 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 8.0-11.8 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.4-12.1 Violated in 16 structures by 0.65 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 24 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD2 LEU 86 far 15 100 15 - 1.8-6.2 HG2 ARG 103 - QD2 LEU 122 poor 14 54 25 - 2.1-5.7 HG LEU 84 - QD2 LEU 386 far 12 99 13 - 1.9-6.2 HB ILE 100 - QD2 LEU 122 far 12 77 15 - 1.8-7.5 HG2 ARG 123 - QD2 LEU 122 poor 11 72 30 53 1.8-7.9 4044/5.1=14, 4038=11, 2.5/4039=10, 5.3/1340=10...(8) HG LEU 87 - QD2 LEU 386 far 5 100 5 - 1.8-6.7 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 3.4-8.3 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 3.6-6.0 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.0-7.5 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 4.1-7.1 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 4.1-6.8 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.2-10.7 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 6.5-9.6 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.6-10.4 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 8.2-12.8 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 8.3-12.0 HB3 GLU 41 - QD2 LEU 386 far 0 92 0 - 8.5-12.4 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 8.7-18.9 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 8.7-13.6 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 9.2-16.1 HG2 ARG 103 - QD2 LEU 422 far 0 54 0 - 9.7-14.7 HB3 GLU 53 - QD2 LEU 122 far 0 58 0 - 9.8-17.2 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 10.0-15.0 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 13 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 far 10 84 13 - 3.0-7.0 HB3 LEU 86 - QD2 LEU 386 far 2 100 3 - 3.2-6.6 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.0-6.9 HB3 LEU 89 - QD2 LEU 386 far 0 99 0 - 5.4-8.7 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 5.7-9.3 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 6.4-11.9 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 6.7-12.5 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.5-13.8 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 7.6-14.2 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 7.7-13.8 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 8.4-11.1 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 12 assignments used, quality = 0.50: HB2 LEU 87 + QD2 LEU 86 OK 50 78 68 95 2.2-5.8 3.1/3049=77, 1110/1105=40, 6.1/827=21, 6.5/3077=18...(11) QG GLU 125 - QD2 LEU 122 poor 20 78 25 - 2.1-7.8 QB GLN 107 - QD2 LEU 122 far 6 76 8 - 3.5-6.8 HB2 LEU 87 - QD2 LEU 386 far 4 78 5 - 2.1-8.6 HG2 GLU 41 - QD2 LEU 86 far 0 97 0 - 4.5-9.0 HB VAL 88 - QD2 LEU 386 far 0 87 0 - 4.5-9.8 HB VAL 88 - QD2 LEU 86 far 0 87 0 - 4.7-8.1 HB2 PRO 126 - QD2 LEU 122 far 0 76 0 - 5.1-12.5 HG2 PRO 97 - QD2 LEU 122 far 0 56 0 - 5.1-11.0 HG3 GLU 76 - QD2 LEU 86 far 0 81 0 - 8.3-13.1 HG2 PRO 97 - QD2 LEU 422 far 0 56 0 - 8.3-16.4 QG GLU 125 - QD2 LEU 422 far 0 78 0 - 9.8-19.1 Violated in 9 structures by 0.34 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-3.2 3.1=100 ?HB3 LEU 73 - QD1 LEU 386 far 10 84 13 - 3.0-8.0 ?HB3 LEU 73 - QD1 LEU 86 far 2 84 3 - 3.6-7.5 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 4.4-8.0 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 4.4-7.4 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 5.0-8.6 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 7.1-12.0 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 7.3-10.4 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 7.3-11.8 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 7.8-13.5 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 9.5-12.8 HB3 LEU 93 - QD1 LEU 386 far 0 60 0 - 9.6-15.3 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 15 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 - QD1 LEU 386 far 15 99 15 - 2.2-5.7 HG LEU 87 - QD1 LEU 386 far 12 100 13 - 1.8-6.5 HG LEU 87 - QD1 LEU 86 far 2 100 3 - 2.0-6.2 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 3.3-7.7 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 3.7-7.3 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 4.0-8.7 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 4.9-8.6 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 6.4-10.2 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 6.6-11.2 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 7.7-11.5 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.9-12.6 HB3 GLU 41 - QD1 LEU 386 far 0 92 0 - 8.0-12.2 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 8.8-12.1 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 9.0-13.4 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 2 out of 21 assignments used, quality = 0.95: HB2 LEU 86 + QD1 LEU 86 OK 94 99 98 97 1.9-3.2 3.1=81, 342/2.1=58, ~827=18, 3.9/3080=17...(9) QB LEU 84 + QD1 LEU 386 OK 23 90 48 53 1.2-3.3 2999/3.1=34, 2998/2.1=16, 321/2.1=7, 3009/4.8=4...(6) QB LEU 84 - QD1 LEU 86 far 5 90 5 - 2.1-5.9 ?HB3 LEU 73 - QD1 LEU 386 far 1 26 5 - 3.0-8.0 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 3.3-7.7 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 3.8-8.0 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 4.0-9.5 QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.2-6.7 QE MET 83 - QD1 LEU 386 far 0 100 0 - 4.3-6.9 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 4.9-8.6 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 5.7-11.3 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 5.7-11.0 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 6.6-11.2 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 7.2-11.1 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 7.4-12.3 HB3 GLU 41 - QD1 LEU 386 far 0 73 0 - 8.0-12.2 HB2 LEU 62 - QD1 LEU 386 far 0 85 0 - 8.4-13.5 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 9.0-13.4 HB2 LEU 62 - QD1 LEU 86 far 0 85 0 - 9.1-13.8 HG3 PRO 109 - QD1 LEU 86 far 0 76 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.91 A increased from 4.14 A): 1 out of 8 assignments used, quality = 0.89: HG3 MET 83 + QD1 LEU 86 OK 89 99 95 94 2.4-5.2 1.8/3058=65, 3.8/3062=62, 2956/3068=49, 2954/8.6=7 QG GLU 90 - QD1 LEU 386 far 13 89 15 - 3.9-9.8 HG3 MET 83 - QD1 LEU 386 far 2 99 3 - 4.4-7.7 QG GLU 90 - QD1 LEU 86 lone 0 89 78 1 2.5-7.1 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 7.5-12.8 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 7.5-12.3 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 7.7-11.9 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 8.2-12.9 Violated in 4 structures by 0.07 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 1 out of 13 assignments used, quality = 0.44: HG3 GLU 85 + QD1 LEU 86 OK 44 100 50 89 1.6-5.7 3030/2.1=54, ~3031=31, 5.8/3080=22, 1389/6.6=22...(8) HG3 GLU 85 - QD1 LEU 386 poor 20 100 20 - 2.8-6.6 HB2 LEU 89 - QD1 LEU 86 far 12 99 13 - 3.0-8.2 HG2 PRO 40 - QD1 LEU 86 lone 0 98 25 0 1.9-6.9 HB2 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.1-9.3 HG2 PRO 40 - QD1 LEU 386 far 0 98 0 - 6.3-10.6 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 7.7-13.4 HB2 PRO 38 - QD1 LEU 86 far 0 98 0 - 8.7-13.7 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 8.8-13.4 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 9.3-13.2 HG3 GLU 114 - QD1 LEU 386 far 0 96 0 - 9.4-14.5 HG3 GLU 67 - QD1 LEU 86 far 0 100 0 - 9.9-14.3 HG3 GLU 114 - QD1 LEU 86 far 0 96 0 - 10.0-16.0 Violated in 11 structures by 0.58 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 5.50 A increased from 4.59 A): 1 out of 7 assignments used, quality = 0.71: HG2 MET 83 + QD1 LEU 86 OK 71 73 98 99 2.5-5.8 1.8/3056=92, 3.8/3062=75, 2949/3068=36, 2948/8.6=10 HD3 ARG 44 - QD1 LEU 386 far 10 97 10 - 5.0-9.6 HD3 ARG 44 - QD1 LEU 86 far 5 97 5 - 5.7-8.8 HB2 CYS 69 - QD1 LEU 86 far 4 87 5 - 5.1-10.0 HG2 MET 83 - QD1 LEU 386 far 2 73 3 - 5.5-8.2 HB2 CYS 69 - QD1 LEU 386 lone 1 87 25 6 2.7-8.1 186/194=3, 2563/7.0=2 HB3 ASP 37 - QD1 LEU 86 far 0 83 0 - 7.5-13.5 Violated in 4 structures by 0.06 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 8 assignments used, quality = 0.00: QB PRO 40 + QD1 LEU 86 far 7 90 8 - 3.0-7.4 HB3 TRP 72 + QD1 LEU 86 far 0 97 0 - 4.9-10.9 HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 5.3-8.8 QB PRO 40 + QD1 LEU 386 far 0 90 0 - 5.9-9.8 HB3 TRP 72 + QD1 LEU 386 far 0 97 0 - 6.6-11.4 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 7.2-11.6 HA ARG 44 + QD1 LEU 386 far 0 85 0 - 7.6-12.3 HD3 ARG 78 + QD1 LEU 386 far 0 83 0 - 7.8-10.6 Violated in 17 structures by 0.85 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 10 assignments used, quality = 0.00: HA CYS 69 + QD1 LEU 386 far 0 65 0 - 4.6-10.1 HD2 ARG 66 + QD1 LEU 386 far 0 100 0 - 4.9-10.0 HE2 LYS 80 + QD1 LEU 386 far 0 99 0 - 5.0-10.3 HD2 ARG 78 + QD1 LEU 86 far 0 68 0 - 5.6-9.6 HA CYS 69 + QD1 LEU 86 far 0 65 0 - 5.6-9.6 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 6.7-11.3 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 7.6-11.1 HD2 ARG 78 + QD1 LEU 386 far 0 68 0 - 8.2-11.6 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 9.0-12.3 HB2 PHE 92 + QD1 LEU 386 far 0 95 0 - 9.6-11.9 Violated in 20 structures by 1.13 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 5 assignments used, quality = 0.00: HD2 ARG 70 + QD1 LEU 86 far 5 100 5 - 3.5-8.7 HA LEU 73 + QD1 LEU 86 far 2 100 3 - 3.9-8.3 HA LEU 73 + QD1 LEU 386 far 0 100 0 - 4.4-9.3 HD2 ARG 70 + QD1 LEU 386 far 0 100 0 - 6.6-11.7 QD ARG 46 + QD1 LEU 86 far 0 73 0 - 9.7-13.4 Violated in 20 structures by 1.79 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 4.57 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.78: HA MET 83 + QD1 LEU 86 OK 78 90 88 98 1.7-4.4 2975/2.1=72, 1784/3068=53, 3.8/3056=50, 382/4.8=50...(6) HD3 PRO 40 - QD1 LEU 86 far 15 85 18 - 2.4-8.3 HA MET 83 - QD1 LEU 386 far 11 90 13 - 4.0-6.6 HD3 PRO 40 - QD1 LEU 386 far 0 85 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 16 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 386 poor 18 90 20 - 1.6-4.1 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 4.5-8.3 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 4.9-11.1 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 4.9-6.9 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 5.7-10.3 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.9-9.8 QE MET 83 - HB3 LEU 386 far 0 100 0 - 6.1-9.8 HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 7.6-10.7 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 8.0-15.3 HB2 LEU 62 - HB3 LEU 386 far 0 85 0 - 8.3-13.8 HB3 GLU 41 - HB3 LEU 386 far 0 73 0 - 8.3-12.4 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 8.8-15.5 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 9.3-13.4 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 13 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.2-3.0 3.0=100 HG LEU 87 - HB3 LEU 386 far 12 97 13 - 2.0-6.5 HG LEU 84 - HB3 LEU 386 far 3 100 3 - 3.4-6.7 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.0-6.9 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 4.9-11.1 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 5.4-10.0 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 5.6-8.3 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 6.4-13.3 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.9-9.2 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 7.0-12.9 HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 7.6-10.7 HB3 GLU 41 - HB3 LEU 386 far 0 76 0 - 8.3-12.4 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.23: QD2 LEU 73 + HB3 LEU 86 OK 23 83 30 91 2.5-5.7 3068/3.1=44, 1786/3.9=39, 1788/4.6=32, 1785/2.9=22...(11) QD2 LEU 73 - HB3 LEU 386 poor 19 83 23 - 2.6-6.3 Violated in 16 structures by 1.05 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 5.50 A increased from 4.41 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HG LEU 86 OK 90 100 90 100 2.1-4.5 3065/3.0=73, 3068/2.1=71, 1101/3075=69, 1102/3076=68...(14) QD2 LEU 73 + HG LEU 386 OK 49 100 50 98 3.3-5.7 8187/2.1=92, 8186/7.3=36, 3068/2.1=29, 1785/4.3=20...(11) Violated in 0 structures by 0.00 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + QD1 LEU 84 OK 92 100 93 100 1.1-3.5 2.1/2997=52, 2937/1636=37, 1932=30, 1782/2.3=24...(31) QD2 LEU 73 + QD1 LEU 384 OK 43 100 50 87 1.2-3.5 2.1/2997=32, 2949/3002=22, 1782/2.3=19, ~2993=16...(19) Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 1 out of 2 assignments used, quality = 0.29: QD2 LEU 73 + QD1 LEU 86 OK 29 100 35 82 1.5-4.2 3065/3.1=24, 1784/3062=21, 198/3081=20, 1786/4.8=17...(12) QD2 LEU 73 - QD1 LEU 386 poor 12 100 23 52 1.5-5.5 8187/2.1=37, 8186/7.0=7, 3066/2.1=6, 1101/3080=4...(7) Violated in 20 structures by 1.32 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 11 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 9 60 15 - 2.8-7.2 HB3 LEU 89 - HB2 LEU 386 far 0 60 0 - 4.1-8.2 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 4.5-8.3 HB3 LEU 45 - HB2 LEU 86 far 0 63 0 - 6.7-13.0 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 7.2-13.3 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 8.2-14.8 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.9-11.0 HB3 LEU 93 - HB2 LEU 386 far 0 99 0 - 9.2-17.2 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.6 3.9=100 H LEU 86 + HB3 LEU 386 OK 26 100 38 68 2.2-5.3 3009/2999=29, 1096=14, 3080/3.1=12, 359/3083=11...(11) HD1 TRP 72 - HB3 LEU 86 far 2 90 3 - 4.0-11.5 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.3-11.0 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 7.6-11.7 HD1 TRP 72 - HB3 LEU 386 far 0 90 0 - 8.5-12.9 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: HH2 TRP 72 + HB3 LEU 386 far 12 97 13 - 3.0-8.8 HH2 TRP 72 + HB3 LEU 86 far 12 97 13 - 3.4-7.4 HZ2 TRP 72 + HB3 LEU 86 far 8 78 10 - 2.7-7.8 HZ2 TRP 72 + HB3 LEU 386 far 2 78 3 - 3.7-8.4 QE PHE 47 + HB3 LEU 386 far 0 87 0 - 6.7-10.4 QE PHE 47 + HB3 LEU 86 far 0 87 0 - 6.7-10.4 H GLU 67 + HB3 LEU 386 far 0 100 0 - 9.1-11.6 H GLU 67 + HB3 LEU 86 far 0 100 0 - 9.4-13.1 Violated in 6 structures by 0.14 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.5-3.7 3.9=100 H LEU 86 - HB2 LEU 386 poor 13 97 30 43 2.2-5.8 3071/1.8=15, 3080/3.1=11, 3086/3.0=7, 1097/7.3=6...(8) HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 4.8-11.1 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 6.3-9.7 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 7.5-12.1 HD1 TRP 72 - HB2 LEU 386 far 0 76 0 - 8.5-14.6 Violated in 7 structures by 0.02 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 0 out of 7 assignments used, quality = 0.00: HH2 TRP 72 + HB2 LEU 386 far 13 85 15 - 2.6-8.8 HZ2 TRP 72 + HB2 LEU 386 far 9 93 10 - 3.5-10.1 HH2 TRP 72 + HB2 LEU 86 far 6 85 8 - 4.8-8.5 HZ2 TRP 72 + HB2 LEU 86 far 5 93 5 - 4.0-7.4 QE PHE 47 + HB2 LEU 386 far 0 97 0 - 6.8-10.9 QE PHE 47 + HB2 LEU 86 far 0 97 0 - 6.9-9.8 H GLU 67 + HB2 LEU 386 far 0 98 0 - 9.1-13.0 Violated in 8 structures by 0.15 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.18 A increased from 3.52 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + HG LEU 86 OK 97 100 98 100 2.0-3.8 3077/2.1=84, 3.9/342=67, 1096/3.0=60, 1099/2.1=56...(21) H LEU 86 - HG LEU 386 poor 20 100 20 - 3.5-5.8 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 5.2-10.3 HZ PHE 47 - HG LEU 86 far 0 95 0 - 5.6-10.1 HZ PHE 47 - HG LEU 386 far 0 95 0 - 8.5-11.7 HD1 TRP 72 - HG LEU 386 far 0 90 0 - 8.6-12.7 Violated in 7 structures by 0.05 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.90: H LEU 87 + HG LEU 86 OK 90 100 90 100 1.3-4.0 1105/2.1=82, 359/3075=64, 4.6/342=62, 1108/3.0=60...(18) H LEU 87 - HG LEU 386 far 17 100 18 - 3.0-6.6 Violated in 4 structures by 0.14 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.1-2.0 1098=98, 3.0/827=56, 3075/2.1=54, 1096/3.1=45...(20) HD1 TRP 72 - QD2 LEU 86 far 2 90 3 - 3.4-8.0 H LEU 86 - QD2 LEU 386 far 0 100 0 - 4.1-6.3 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 5.7-9.3 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 8.0-11.6 HD1 TRP 72 - QD2 LEU 386 far 0 90 0 - 8.5-12.4 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 12 assignments used, quality = 0.67: HH2 TRP 72 + QD2 LEU 86 OK 40 85 55 85 1.7-6.5 ~3081=36, 205/3049=29, 2.5/193=25, 120/6.3=21...(10) HZ2 TRP 72 + QD2 LEU 86 OK 28 93 35 85 2.2-5.6 193=34, 3081/2.1=32, 121/6.3=22, 3095/3049=19...(10) H ARG 103 + QD2 LEU 122 OK 23 54 50 85 3.0-6.7 3994/2.1=37, 1963/4008=24, 4.0/3556=22, ~3559=20...(10) H ILE 100 - QD2 LEU 122 poor 12 63 33 58 3.6-8.6 ~4005=38, 3.0/425=14, ~425=11, 3994/2.1=10 HH2 TRP 72 - QD2 LEU 386 far 4 85 5 - 3.7-8.3 HZ2 TRP 72 - QD2 LEU 386 far 2 93 3 - 4.2-9.3 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.5-9.0 H GLU 67 - QD2 LEU 86 far 0 98 0 - 6.5-10.6 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 6.8-10.4 H GLU 67 - QD2 LEU 386 far 0 98 0 - 6.9-11.6 H ARG 103 - QD2 LEU 422 far 0 54 0 - 8.2-12.3 H ILE 100 - QD2 LEU 422 far 0 63 0 - 8.7-13.9 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 4 78 5 - 3.6-4.8 H LEU 73 + QD2 LEU 86 far 2 97 3 - 3.5-8.4 H ARG 108 + QD2 LEU 122 far 0 68 0 - 5.9-9.5 H ARG 78 + QD2 LEU 86 far 0 73 0 - 6.7-9.8 H LEU 73 + QD2 LEU 386 far 0 97 0 - 6.9-10.3 H ARG 78 + QD2 LEU 386 far 0 73 0 - 9.2-11.2 Violated in 19 structures by 0.61 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 4.21 A increased from 3.74 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 1.6-4.1 3077/2.1=85, 1099=76, 3075/2.1=73, 1096/3.1=59...(22) H LEU 86 + QD1 LEU 386 OK 28 100 45 63 2.2-5.4 1099=21, 1101/3068=16, 3071/3.1=13, 359/3082=9...(10) HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 4.7-8.8 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.5-9.6 HD1 TRP 72 - QD1 LEU 386 far 0 90 0 - 6.2-11.1 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 7.7-11.2 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 6 assignments used, quality = 0.39: HZ2 TRP 72 + QD1 LEU 86 OK 39 98 43 94 3.0-6.5 198/3068=53, 193/2.1=33, 121/6.3=32, ~3078=21...(11) HZ2 TRP 72 - QD1 LEU 386 poor 20 98 20 - 3.4-7.6 H TRP 72 - QD1 LEU 386 far 0 97 0 - 5.6-11.1 QE PHE 47 - QD1 LEU 86 far 0 95 0 - 5.8-9.5 H TRP 72 - QD1 LEU 86 far 0 97 0 - 6.0-10.3 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 6.5-9.9 Violated in 13 structures by 0.50 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.96: H LEU 87 + QD1 LEU 86 OK 95 100 95 100 1.2-4.5 5.0=93, 1105/2.1=92, 3076/2.1=84, 1108/3.1=66...(18) H LEU 87 + QD1 LEU 386 OK 23 100 35 65 1.7-6.4 1102/3068=22, 359/3080=16, 3083/3.1=16, 1106/7.0=12...(9) H ARG 46 - QD1 LEU 86 far 0 63 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.3-4.1 4.6=91, 3084/1.8=69, 359/3.9=68, 1105/3.1=68...(18) H LEU 87 + HB3 LEU 386 OK 28 100 40 70 2.9-5.9 3011/2999=27, 1108=16, 359/3071=14, 3082/3.1=10...(11) H ARG 46 - HB3 LEU 86 far 0 63 0 - 9.6-16.2 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.44 A increased from 4.18 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.4-4.3 4.6=91, 1108/1.8=73, 359/3.9=68, 1105/3.1=68...(17) H LEU 87 - HB2 LEU 386 poor 14 100 28 49 1.7-7.3 3083/1.8=17, 3082/3.1=10, 1106/7.3=8, 363/3073=8...(9) H ARG 46 - HB2 LEU 86 far 0 63 0 - 9.7-14.9 Violated in 6 structures by 0.01 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 7 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 4.1-6.7 HZ2 TRP 72 - HA LEU 386 far 0 98 0 - 5.1-11.0 QE PHE 47 - HA LEU 86 far 0 95 0 - 6.4-9.0 QE PHE 47 - HA LEU 386 far 0 95 0 - 6.6-11.0 H ILE 100 - HA ARG 103 far 0 67 0 - 6.7-7.7 H TRP 72 - HA LEU 86 far 0 97 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 86 - HA LEU 386 poor 14 100 28 50 2.4-7.7 3071/3.0=13, 3080/4.1=10, 1101/1785=9, 1097/6.8=8...(9) HZ PHE 47 - HA LEU 86 far 0 95 0 - 5.6-9.2 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 6.6-11.4 HZ PHE 47 - HA LEU 386 far 0 95 0 - 7.3-12.6 HD1 TRP 72 - HA LEU 386 far 0 90 0 - 10.0-15.4 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 5.46 A increased from 4.37 A): 1 out of 4 assignments used, quality = 0.71: H GLU 90 + HA LEU 86 OK 71 73 98 99 3.2-5.7 412/3088=70, 408=69, 4.6/1888=63, 4.6/1886=55...(7) H GLU 90 - HA LEU 386 far 6 73 8 - 5.2-9.9 H ALA 117 - HA ARG 403 far 0 63 0 - 9.4-12.9 H GLY 94 - HA LEU 86 far 0 100 0 - 9.6-13.1 Violated in 2 structures by 0.03 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.39: H LEU 89 + HA LEU 86 OK 39 97 43 95 2.8-5.6 3.9/1888=50, 1131/1886=41, 366/3.6=41, 404/408=38...(8) H LEU 89 - HA LEU 386 far 17 97 18 - 3.2-7.2 H GLY 127 - HA ARG 103 far 0 34 0 - 6.0-17.8 H GLN 101 - HA ARG 103 far 0 47 0 - 6.3-6.8 H GLY 127 - HA ARG 403 far 0 34 0 - 8.2-22.9 H LEU 68 - HA LEU 86 far 0 99 0 - 9.1-13.8 H SER 79 - HA LEU 86 far 0 78 0 - 9.7-13.5 Violated in 8 structures by 0.30 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.68 A increased from 3.75 A): 3 out of 4 assignments used, quality = 0.86: HZ3 TRP 72 + QD2 LEU 87 OK 70 78 90 99 2.2-5.3 2.4/3090=59, ~3094=51, ~203=34, 215=30...(14) HZ3 TRP 72 + QD2 LEU 387 OK 38 78 60 82 2.9-6.0 1925/8280=38, 2.4/3090=35, 218/3134=19, 4.3/192=16...(11) HE3 TRP 72 + QD2 LEU 87 OK 27 99 30 93 3.4-6.8 3094/2.1=48, 4.3/3090=43, 2.5/215=33, 211/3134=31...(7) HE3 TRP 72 - QD2 LEU 387 far 10 99 10 - 4.5-7.2 Violated in 3 structures by 0.04 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 2 out of 6 assignments used, quality = 0.94: HH2 TRP 72 + QD2 LEU 87 OK 88 100 93 95 1.1-3.4 204=44, 120/4.0=32, 203/2.1=28, ~190=25...(15) HH2 TRP 72 + QD2 LEU 387 OK 52 100 75 70 1.6-4.1 204=29, 206/8280=12, 2.5/192=12, 207/3134=12...(11) QE PHE 47 - QD2 LEU 87 far 3 65 5 - 3.5-6.1 H GLU 67 - QD2 LEU 387 far 0 99 0 - 3.8-7.6 H GLU 67 - QD2 LEU 87 far 0 99 0 - 3.9-7.1 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 4.2-6.6 Violated in 3 structures by 0.08 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 4.04 A increased from 3.60 A): 2 out of 2 assignments used, quality = 0.96: H LEU 87 + QD2 LEU 87 OK 92 97 95 100 1.5-3.8 3100/2.1=69, 1110/3.1=67, 4.7=64, 1104/2.1=60...(21) H LEU 87 + QD2 LEU 387 OK 53 97 58 96 1.9-5.2 1103/8280=40, 1106=35, 2.9/847=25, 3100/3127=21...(21) Violated in 1 structures by 0.01 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 GLU 90 + QD2 LEU 87 far 12 100 13 - 4.9-6.5 H GLU 90 + QD2 LEU 387 far 2 100 3 - 5.0-7.3 H ALA 63 + QD2 LEU 387 far 0 93 0 - 7.4-10.2 H ALA 63 + QD2 LEU 87 far 0 93 0 - 7.9-11.2 Violated in 18 structures by 0.55 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.96: H VAL 88 + QD2 LEU 87 OK 92 97 95 100 1.6-4.2 3098/2.1=69, 1119/3.1=68, 5.0=67, 3102/2.1=59...(20) H VAL 88 + QD2 LEU 387 OK 51 97 63 84 2.4-4.3 3.6/847=24, 364/1106=22, 3098/3116=22, 3102/3127=20...(12) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.26: HE3 TRP 72 + QD1 LEU 87 OK 26 57 53 88 3.3-5.2 4.3/205=26, 210/3115=23, ~3089=22, ~215=19...(12) HE3 TRP 72 - QD1 LEU 387 far 0 57 0 - 5.1-9.1 Violated in 17 structures by 1.35 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 4 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 95 97 98 100 1.2-2.1 3090/2.1=57, 120/4.0=55, 203/2.1=47, 4.3/3094=47...(24) HZ2 TRP 72 + QD1 LEU 87 OK 76 76 100 100 1.3-3.6 190/2.1=58, 5.0/3094=40, 121/4.0=38, 2.5/205=37...(22) HH2 TRP 72 + QD1 LEU 387 OK 41 97 45 93 3.1-5.8 ~8227=49, 207/8186=39, 3090/2.1=34, 3090/3116=18...(16) QE PHE 47 + QD1 LEU 87 OK 21 85 30 84 3.7-5.9 3154/6.3=26, 311/2560=24, 314/3.1=22, 316/6.6=19...(13) H GLU 67 - QD1 LEU 387 far 10 100 10 - 3.2-7.4 HZ2 TRP 72 - QD1 LEU 387 far 9 76 13 - 2.4-6.3 H GLU 67 - QD1 LEU 87 far 5 100 5 - 4.4-7.0 QE PHE 47 - QD1 LEU 387 far 2 85 3 - 4.3-8.1 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.1-4.0 1104=78, 3100/2.1=64, 1110/3.1=63, 1105/3049=60...(22) H LEU 87 + QD1 LEU 387 OK 25 100 30 84 2.6-5.6 1102/8186=38, 1106/2.1=24, 1104=21, 4.7/3116=16...(15) H ARG 46 - QD1 LEU 87 far 0 60 0 - 7.6-10.9 H ARG 46 - QD1 LEU 387 far 0 60 0 - 9.6-12.2 Violated in 1 structures by 0.01 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 5.50 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.82: H LEU 84 + QD1 LEU 87 OK 82 89 93 100 3.1-6.2 3.0/3123=96, 3.1/3117=90, ~3114=50, ~3001=50...(17) H LEU 84 - QD1 LEU 387 far 13 89 15 - 4.7-8.1 H ARG 78 - QD1 LEU 87 far 0 100 0 - 6.9-10.4 H CYS 49 - QD1 LEU 87 far 0 100 0 - 9.1-12.1 H ARG 78 - QD1 LEU 387 far 0 100 0 - 9.4-11.7 Violated in 2 structures by 0.06 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.1-4.3 1123=80, 1119/3.1=73, 3102/2.1=65, 364/4.7=55...(23) H VAL 88 - QD1 LEU 387 far 10 97 10 - 4.2-6.4 Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.42: H LEU 86 + HG LEU 87 OK 42 100 43 99 2.7-5.4 359/3100=63, 377/3.7=44, 3105/3.0=37, 1097/2.1=35...(15) H LEU 86 - HG LEU 387 far 5 100 5 - 4.5-8.3 HZ PHE 47 - HG LEU 87 far 2 92 3 - 3.9-8.0 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 5.5-8.6 HZ PHE 47 - HG LEU 387 far 0 92 0 - 6.6-10.8 HD1 TRP 72 - HG LEU 387 far 0 87 0 - 7.5-11.8 Violated in 7 structures by 0.25 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 4.05 A increased from 3.81 A): 1 out of 3 assignments used, quality = 0.90: H LEU 87 + HG LEU 87 OK 90 100 90 100 1.9-4.4 1110/3.0=72, 1104/2.1=62, 359/3099=51, 1106/2.1=47...(19) H LEU 87 - HG LEU 387 far 17 100 18 - 3.2-6.2 H ARG 46 - HG LEU 87 far 0 60 0 - 8.8-12.7 Violated in 2 structures by 0.02 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 1.3-4.6 3098/2.1=85, 1119/3.0=84, 5.5=76, 364/3100=74...(16) H VAL 88 - HG LEU 387 poor 19 97 20 - 2.9-7.4 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 6 assignments used, quality = 0.89: HZ PHE 47 + HB3 LEU 87 OK 72 92 83 95 3.0-5.3 321/4.2=65, 88/5.8=56, 2.2/314=36, 3105/1.8=21...(7) H LEU 86 + HB3 LEU 87 OK 60 100 60 100 4.8-5.9 359/4.0=89, 3099/3.0=88, 377/3.0=76, 3105/1.8=67...(11) HD1 TRP 72 - HB3 LEU 87 poor 17 87 20 - 4.3-8.4 H LEU 86 - HB3 LEU 387 far 2 100 3 - 5.1-9.2 HZ PHE 47 - HB3 LEU 387 far 2 92 3 - 5.2-10.0 HD1 TRP 72 - HB3 LEU 387 far 0 87 0 - 7.6-12.0 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 1.7-4.0 4.2=100 H VAL 88 - HB3 LEU 387 far 15 100 15 - 3.0-7.1 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 5.09 A increased from 4.79 A): 2 out of 6 assignments used, quality = 0.95: H LEU 86 + HB2 LEU 87 OK 93 96 98 100 3.3-5.0 363/1110=88, 3099/3.0=78, 377/3.0=64, 3077/3052=61...(16) HZ PHE 47 + HB2 LEU 87 OK 30 78 43 89 4.3-6.1 321/4.2=49, 3153/5.8=45, 3103/1.8=38, ~314=27...(6) HD1 TRP 72 - HB2 LEU 87 poor 14 71 20 - 4.2-8.8 H LEU 86 - HB2 LEU 387 far 5 96 5 - 3.9-9.4 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 6.6-11.1 HD1 TRP 72 - HB2 LEU 387 far 0 71 0 - 7.2-12.1 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 2.1-3.4 4.0=100 H LEU 87 - HB2 LEU 387 far 10 97 10 - 3.0-8.0 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 1.4-3.6 4.2=100 H VAL 88 - HB2 LEU 387 far 7 100 8 - 3.8-6.9 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 3.2-3.8 4.0=100 H LEU 87 - HB3 LEU 387 far 7 97 8 - 3.6-7.5 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 12 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 50 100 60 83 1.4-4.2 3115/8280=29, 3116=26, 2.1/3127=13, ~3116=8...(22) QD1 LEU 84 - QD2 LEU 87 far 12 100 13 - 2.1-4.8 ?HB3 LEU 73 - QD2 LEU 87 far 12 95 13 - 1.6-5.4 QD1 LEU 84 - QD2 LEU 387 far 2 100 3 - 2.8-4.9 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 4.0-7.1 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.4-6.6 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 5.9-8.3 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 6.2-8.4 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 8.5-10.8 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 2 out of 8 assignments used, quality = 0.72: QD1 LEU 73 + QD2 LEU 87 OK 51 99 53 97 1.4-4.2 3115/2.1=68, 2.1/3134=33, ~3133=19, 8278/3127=15...(24) QD1 LEU 73 + QD2 LEU 387 OK 44 99 45 98 1.8-4.3 8280=70, 8278/2.1=56, ~8186=28, ~8271=25...(23) ?HB3 LEU 73 - QD2 LEU 87 far 7 39 18 - 1.6-5.4 HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 3.9-6.5 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 5.1-7.7 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 5.7-8.1 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.5-8.4 Violated in 7 structures by 0.11 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 3 out of 14 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 59 100 70 84 1.2-4.0 2.1/3109=24, 3127=23, 3.7/847=12, ~3116=11...(19) HG LEU 86 + QD2 LEU 87 OK 32 100 40 79 0.9-5.3 ~3049=34, 3076/4.7=19, ~3052=18, 3121/2.1=13...(14) HG LEU 86 - QD2 LEU 387 poor 10 100 33 32 1.6-5.9 3076/1106=8, 3075/1097=8, 7.9/3109=5, 3066/3134=4...(9) HG LEU 84 - QD2 LEU 87 far 9 92 10 - 2.0-6.9 HG LEU 84 - QD2 LEU 387 far 7 92 8 - 2.3-6.9 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 5.0-8.8 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 5.2-8.7 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 6.0-8.8 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 6.2-10.1 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.4-9.0 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 7.1-10.2 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 7.4-10.6 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 7.5-10.7 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 87 + QD2 LEU 387 OK 29 100 33 90 1.2-5.2 3.1/3116=23, 354=22, 3.0/3127=22, 3.0/847=20...(18) HB VAL 88 - QD2 LEU 387 far 10 100 10 - 3.4-6.4 HB VAL 88 - QD2 LEU 87 far 2 100 3 - 3.2-6.2 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 7.0-10.3 HG2 GLU 41 - QD2 LEU 387 far 0 97 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 1 out of 22 assignments used, quality = 0.36: QB LEU 84 + QD2 LEU 87 OK 36 100 38 96 1.5-5.2 3117/2.1=57, 3001/3.1=31, ~3123=24, 2.5/3124=15...(22) QB LEU 84 - QD2 LEU 387 poor 17 100 30 57 1.5-4.4 3117/3116=16, 2939/8280=14, 2.5/3124=10, 8272/2.1=6...(12) HB2 LEU 86 - QD2 LEU 387 far 15 98 15 - 2.3-7.5 HB2 LEU 86 - QD2 LEU 87 far 10 98 10 - 2.9-6.6 ?HB3 LEU 73 - QD2 LEU 87 far 5 28 18 - 1.6-5.4 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 3.9-7.7 QE MET 83 - QD2 LEU 87 far 0 87 0 - 4.4-7.1 QE MET 83 - QD2 LEU 387 far 0 87 0 - 5.8-7.3 HG2 ARG 70 - QD2 LEU 387 far 0 97 0 - 5.8-8.0 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 6.0-9.7 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 6.1-10.6 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 6.4-11.5 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.8-9.6 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 7.3-10.5 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 7.4-10.6 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 7.5-10.7 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 7.5-11.1 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 7.9-10.7 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 8.3-12.7 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 9.1-12.6 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 9.4-11.9 Violated in 10 structures by 0.44 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.36: QD1 LEU 73 + QD1 LEU 87 OK 36 99 40 91 1.5-4.7 3110/2.1=30, 2.1/3133=29, ~3134=15, 1103/3096=15...(20) QD1 LEU 73 - QD1 LEU 387 far 12 99 13 - 2.7-5.2 ?HB3 LEU 73 - QD1 LEU 87 poor 11 39 28 - 1.7-4.9 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 4.0-6.8 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.4-8.1 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 5.9-8.2 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 6.4-9.3 Violated in 13 structures by 0.68 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 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 QD2 LEU 87 + QD1 LEU 387 OK 66 100 78 86 1.4-4.2 3109=33, 3127/2.1=18, 3134/8186=16, ~3127=10...(20) ?HB3 LEU 73 - QD1 LEU 87 poor 14 100 25 57 1.7-4.9 1895/3115=20, 1894/3133=16, 1933=10, 1895/8270=9...(10) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 5.2-8.9 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 6.4-10.0 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 1 out of 21 assignments used, quality = 0.42: QB LEU 84 + QD1 LEU 87 OK 42 100 43 98 1.1-4.9 2.5/3123=47, 3114/2.1=43, 3001/3.1=32, 2998/3049=25...(22) QB LEU 84 - QD1 LEU 387 far 18 100 18 - 1.7-5.1 HG2 ARG 70 - QD1 LEU 87 far 12 97 13 - 2.8-5.3 ?HB3 LEU 73 - QD1 LEU 87 poor 10 28 38 - 1.7-4.9 HB2 LEU 86 - QD1 LEU 387 lone 4 98 28 14 1.4-7.8 4.6/1104=5, 7.3/3109=4, 3084/4.6=2, ~8224=1 HB2 LEU 86 - QD1 LEU 87 far 2 98 3 - 3.1-6.6 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.5-7.4 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 4.8-9.2 HG2 ARG 70 - QD1 LEU 387 far 0 97 0 - 5.6-9.0 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 6.1-11.4 QE MET 83 - QD1 LEU 387 far 0 87 0 - 6.4-8.4 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 6.6-10.9 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 6.7-11.1 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 7.0-10.7 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 7.3-10.9 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.4-9.9 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 7.6-11.3 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 7.7-12.6 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 8.5-14.3 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 8.6-11.9 Violated in 19 structures by 0.57 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 2 out of 14 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 + QD1 LEU 87 OK 28 100 30 93 1.8-5.9 2.1/3049=79, 3076/1104=20, ~3052=19, 3111/2.1=10...(13) HG LEU 84 - QD1 LEU 87 poor 18 92 20 - 1.8-6.5 HG LEU 87 - QD1 LEU 387 far 15 100 15 - 1.6-5.6 HG LEU 86 - QD1 LEU 387 poor 8 100 30 25 1.9-6.5 3066/8186=10, 3076/1104=5, 7.9/3109=5, 3111/2.1=3...(7) HG LEU 84 - QD1 LEU 387 far 2 92 3 - 1.8-7.9 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 3.4-8.6 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 3.6-7.3 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 5.6-10.9 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 6.8-9.9 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 7.0-10.7 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 7.2-10.0 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 8.6-11.9 HB3 GLU 41 - QD1 LEU 387 far 0 99 0 - 9.0-11.9 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 5 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB VAL 88 - QD1 LEU 87 far 12 97 13 - 3.1-6.3 HB2 LEU 87 - QD1 LEU 387 far 7 99 8 - 3.4-7.1 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 5.0-7.9 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 5.4-9.8 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.59 A increased from 3.38 A): 1 out of 10 assignments used, quality = 0.89: HA LEU 84 + QD1 LEU 87 OK 89 100 90 99 1.2-3.9 2.5/3117=66, 318=48, 3017/4.7=28, 3.0/3097=27...(20) HA LEU 84 - QD1 LEU 387 far 10 100 10 - 3.1-6.1 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 5.5-10.2 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.0-8.6 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 7.1-9.9 HA2 GLY 94 - QD1 LEU 387 far 0 100 0 - 8.7-12.6 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 9.0-12.1 HA LEU 93 - QD1 LEU 87 far 0 99 0 - 9.7-13.2 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 9.7-13.6 HA2 GLY 94 - QD1 LEU 87 far 0 100 0 - 9.9-13.1 Violated in 1 structures by 0.02 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.84 A increased from 4.07 A): 2 out of 8 assignments used, quality = 0.98: HA LEU 84 + QD2 LEU 87 OK 95 100 95 100 1.3-4.8 3123/2.1=97, 2.5/3114=66, ~3117=63, 3017/4.7=53...(20) HA LEU 84 + QD2 LEU 387 OK 68 100 73 93 2.0-4.7 3123/3116=32, 2.5/3114=31, 2940/8280=31, 3017/3091=22...(15) HA LEU 62 - QD2 LEU 387 far 0 81 0 - 5.4-9.2 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 6.1-9.6 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 7.5-9.9 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 8.3-10.9 HA2 GLY 94 - QD2 LEU 387 far 0 100 0 - 9.3-13.6 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 5.36 A increased from 4.51 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 92 99 93 100 1.3-5.5 3115/2.1=100, 1103/3100=66, 2.1/3132=61, ~3133=54...(20) QD1 LEU 73 + HG LEU 387 OK 84 99 85 100 3.9-6.0 8280/2.1=100, 8278=99, ~8229=85, ~8186=78...(19) ?HB3 LEU 73 - HG LEU 87 poor 9 39 83 28 2.5-6.6 195/190=9, 261/264=8, 1777/3132=8, 206/203=6 HB3 ARG 44 - HG LEU 87 far 8 81 10 - 3.5-7.8 ?HB3 LEU 73 - HG LEU 387 far 2 39 5 - 5.1-8.2 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 5.9-9.2 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 6.5-11.0 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 6.7-9.5 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 11 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 87 - HG LEU 387 far 15 100 15 - 1.6-5.6 QD1 LEU 84 - HG LEU 87 far 5 100 5 - 3.0-6.1 ?HB3 LEU 73 - HG LEU 87 far 2 95 3 - 2.5-6.6 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 3.5-7.3 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 4.4-8.8 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 4.8-7.9 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 6.6-11.4 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.3-9.5 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 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 88 100 93 96 1.2-4.0 3110/8278=32, 3116/2.1=32, 3111=29, ~3116=18...(21) ?HB3 LEU 73 - HG LEU 87 poor 14 100 23 63 2.5-6.6 1894/3132=21, 1933/2.1=18, 192/190=15, 1895/8278=14...(7) HG LEU 65 - HG LEU 387 far 0 63 0 - 6.4-11.5 HG LEU 65 - HG LEU 87 far 0 63 0 - 6.6-10.6 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 5.38 A increased from 4.53 A): 2 out of 7 assignments used, quality = 0.95: HA LEU 84 + HG LEU 87 OK 92 100 93 100 1.3-5.1 3123/2.1=98, ~3117=73, 383/3099=66, 3017/3100=58...(18) HA LEU 84 + HG LEU 387 OK 31 100 38 83 3.7-7.7 2940/8278=38, 3124/2.1=36, ~3114=26, 3124/3127=17...(8) HA LYS 80 - HG LEU 87 far 0 73 0 - 6.4-10.4 HA LEU 62 - HG LEU 387 far 0 92 0 - 7.0-10.7 HA LEU 62 - HG LEU 87 far 0 92 0 - 7.5-10.9 HA LYS 80 - HG LEU 387 far 0 73 0 - 7.6-11.5 HA LEU 45 - HG LEU 87 far 0 100 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 8 assignments used, quality = 0.00: HG2 ARG 70 + HB2 LEU 87 far 7 73 10 - 3.2-8.0 ?HB3 LEU 73 + HB2 LEU 87 far 6 32 18 - 2.4-6.4 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 6.4-10.0 HG LEU 89 + HB2 LEU 387 far 0 97 0 - 8.1-12.1 HB2 ARG 78 + HB2 LEU 87 far 0 87 0 - 8.2-14.0 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 8.8-13.0 HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 9.3-11.8 Violated in 16 structures by 0.84 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 2 out of 8 assignments used, quality = 0.73: QD1 LEU 73 + HB2 LEU 87 OK 60 100 60 100 1.6-5.9 3115/3.1=98, 1103/1110=77, 3110/3.1=52, ~3133=46...(20) QD1 LEU 73 + HB2 LEU 387 OK 32 100 33 100 3.9-7.5 8278/3.0=96, 8280/3.1=94, ~8229=73, ~8186=67...(15) ?HB3 LEU 73 - HB2 LEU 87 poor 20 39 50 - 2.4-6.4 QD2 LEU 62 - HB2 LEU 387 far 15 99 15 - 5.3-7.6 HB3 ARG 44 - HB2 LEU 87 lone 1 92 33 2 2.4-7.6 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 6.0-7.9 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 8.2-11.5 Violated in 3 structures by 0.01 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.68 A increased from 4.41 A): 2 out of 9 assignments used, quality = 0.87: HA LEU 84 + HB2 LEU 87 OK 80 97 83 100 1.6-5.0 3123/3.1=71, 2.5/3001=64, 3017/4.0=57, ~3117=44...(16) HA ARG 66 + HB2 LEU 87 OK 32 65 63 78 3.3-6.5 8226/3.1=39, 8234/6.7=27, 8273/3.1=26, 3845/6.7=15...(8) HA ARG 66 - HB2 LEU 387 poor 20 65 30 - 2.1-5.8 HA LEU 84 - HB2 LEU 387 far 2 97 3 - 5.0-8.1 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 5.9-11.0 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 6.1-9.7 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 6.3-11.0 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.0-8.5 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 9.4-12.5 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 = 0.97: QD2 LEU 73 + HG LEU 87 OK 95 100 95 100 1.1-4.9 ~3115=70, 3133/2.1=62, 3134/2.1=55, 1102/3100=53...(24) QD2 LEU 73 + HG LEU 387 OK 50 100 50 100 2.2-6.5 2.1/8278=94, 8186/2.1=83, ~8270=69, ~8229=67...(17) Violated in 1 structures by 0.01 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + QD1 LEU 87 OK 97 100 98 100 1.2-3.2 2.1/3115=88, 3134/2.1=45, 3132/2.1=34, 1932=32...(28) QD2 LEU 73 + QD1 LEU 387 OK 42 100 43 100 2.1-4.9 8186=92, 8187/3049=57, ~8229=48, ~8278=45...(23) Violated in 2 structures by 0.01 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + QD2 LEU 87 OK 91 100 93 99 1.5-3.8 ~3115=41, 3133/2.1=40, 2.1/3110=39, 1780=30...(26) QD2 LEU 73 + QD2 LEU 387 OK 66 100 68 99 1.6-4.3 2.1/8280=63, 8186/2.1=54, ~8270=40, ~8278=36...(21) Violated in 2 structures by 0.01 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 11 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 - 4.1-7.3 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 4.5-9.8 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 4.7-8.1 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 6.7-10.5 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 8.3-17.7 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 9.1-18.9 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 9.2-12.5 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 9.4-13.8 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 10 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 0 100 0 - 4.2-6.2 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 6.8-9.3 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 7.5-11.6 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 8.2-10.8 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 8.9-10.5 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 14 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 388 far 6 83 8 - 2.6-7.3 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 3.0-5.4 QG1 VAL 88 - QG2 VAL 388 far 0 100 0 - 4.2-6.2 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.1-10.1 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 7.5-11.6 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 7.5-10.0 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 7.6-11.6 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 7.8-11.6 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 8.2-10.8 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 8.9-11.8 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 12 assignments used, quality = 0.00: HB2 LEU 62 - HA VAL 388 poor 18 87 28 74 1.6-7.6 ~8300=32, 3.1/3141=24, ~1124=11, ~2262=10...(11) QB LEU 84 - HA VAL 88 far 2 81 3 - 4.5-7.2 HB2 LEU 86 - HA VAL 388 far 1 57 3 - 4.4-10.0 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 5.3-7.9 HG LEU 89 - HA VAL 88 far 0 100 0 - 5.7-7.8 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 6.1-9.3 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 6.2-8.2 HB2 LEU 45 - HA VAL 88 far 0 81 0 - 7.4-10.0 QB LEU 84 - HA VAL 388 far 0 81 0 - 7.7-10.5 HG LEU 89 - HA VAL 388 far 0 100 0 - 8.5-12.1 Violated in 11 structures by 0.37 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.45: QB ARG 66 + HA VAL 88 OK 30 85 35 100 3.4-6.2 8199/3.2=83, 2425/676=61, ~8234=47, ~3844=45...(22) QB ARG 66 + HA VAL 388 OK 22 85 43 60 3.1-5.6 ~2440=32, 2448/3.0=16, 2437/95=9, 2425/676=5...(10) QB ALA 61 - HA VAL 88 poor 13 95 33 42 4.5-5.6 1597/3140=31, 6.0/3141=16 HB3 PRO 112 - HA VAL 88 far 3 63 5 - 4.7-7.3 HB3 PRO 112 - HA VAL 388 far 0 63 0 - 5.4-8.3 QB ALA 61 - HA VAL 388 far 0 95 0 - 5.7-9.5 Violated in 4 structures by 0.04 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 5.17 A increased from 4.87 A): 1 out of 6 assignments used, quality = 0.81: QD2 LEU 65 + HA VAL 88 OK 81 97 85 99 1.8-4.6 2405/3154=49, 1153/3155=46, 2409/3158=44, ~2364=44...(13) HG2 ARG 44 - HA VAL 88 poor 10 89 38 29 3.1-9.5 319/3154=16, 291/88=14, 2.9/3141=1 QD2 LEU 65 - HA VAL 388 far 0 97 0 - 5.5-8.3 HG2 ARG 44 - HA VAL 388 far 0 89 0 - 9.1-13.0 Violated in 6 structures by 0.20 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 2 out of 8 assignments used, quality = 0.73: QD2 LEU 62 + HA VAL 88 OK 48 97 50 100 2.2-4.1 3148/676=84, 2314/3.6=71, 2262/3.2=62, ~2270=39...(14) QD2 LEU 62 + HA VAL 388 OK 48 97 50 99 1.6-4.9 3.1/3138=78, ~8300=62, 2310/95=30, 2262/3.2=28...(14) QD1 LEU 73 - HA VAL 88 far 2 90 3 - 5.4-9.3 HB3 ARG 44 - HA VAL 88 lone 2 100 25 8 3.7-7.7 2.9/3140=7 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 6.8-10.3 HB3 ARG 44 - HA VAL 388 far 0 100 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QG2 VAL 88 OK 28 100 48 60 2.4-4.5 4.2/1121=27, 1110/1107=18, 5.8/676=13, 6.4/1138=10...(6) HB2 LEU 87 - QG2 VAL 388 far 12 100 13 - 2.3-4.3 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 4.1-6.6 HG2 GLU 41 - QG2 VAL 88 far 0 99 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 11 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 - 3.7-6.3 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 3.9-6.6 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 4.1-7.3 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 6.8-11.1 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 7.3-11.8 HG2 GLU 41 - QG1 VAL 88 far 0 93 0 - 8.6-11.7 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 9.2-11.1 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 9.2-13.2 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 9.5-12.6 HG2 GLU 41 - QG1 VAL 377 far 0 93 0 - 9.8-13.8 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 14 assignments used, quality = 0.91: QG ARG 66 + QG2 VAL 88 OK 91 99 93 100 1.9-4.0 2.1/3145=88, 2411=74, 3.4/8234=69, ~8199=51...(15) QG ARG 66 - QG2 VAL 388 poor 9 99 25 35 1.8-6.6 ~3139=10, 2411=9, 2.5/3150=7, 2432/316=6...(7) QG ARG 74 - QG2 VAL 88 far 0 95 0 - 5.1-7.9 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 5.9-10.1 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 6.2-11.2 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 6.3-8.7 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.4-8.7 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 6.7-9.8 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 7.3-11.0 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 7.9-10.8 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 8.0-9.8 HG LEU 45 - QG2 VAL 88 far 0 90 0 - 9.1-11.8 Violated in 6 structures by 0.12 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 1 out of 11 assignments used, quality = 0.89: QB ARG 66 + QG2 VAL 88 OK 89 95 95 99 1.2-2.3 2.5/8234=60, 3147/2.1=54, 2425=53, 2.1/3144=41...(17) HG2 GLN 91 - QG2 VAL 388 far 10 97 10 - 3.2-7.9 HG LEU 84 - QG2 VAL 88 far 3 60 5 - 2.6-6.3 QB ARG 66 - QG2 VAL 388 far 2 95 3 - 3.4-5.6 HG3 PRO 112 - QG2 VAL 88 far 0 68 0 - 3.6-6.3 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 3.9-7.5 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 5.5-8.0 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 6.1-9.4 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 6.8-9.6 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 8.8-13.5 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.5-12.7 Violated in 6 structures by 0.11 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 3 out of 20 assignments used, quality = 0.64: HB2 LEU 65 + QG1 VAL 88 OK 41 78 60 87 1.7-3.7 1.8/2364=46, 2365=35, 4.2/945=22, 2356/8202=14...(10) QB GLU 76 + QG1 VAL 77 OK 23 77 33 92 2.8-4.6 2.5/2779=51, 4.0/2763=31, 2.5/2753=29, 3.1/1007=21...(9) QG PRO 75 + QG1 VAL 377 OK 21 86 50 48 1.7-3.4 1731/2.1=28, 3.5/2694=12, ~1735=11, 3286/4.0=4 QB GLU 76 - QG1 VAL 377 far 12 77 15 - 1.9-6.3 QB ARG 70 - QG1 VAL 377 far 2 97 3 - 3.4-7.7 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 3.7-5.0 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 4.4-7.3 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.3-9.1 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 5.7-7.6 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 5.9-7.8 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.1-11.8 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 6.3-11.4 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 7.2-10.2 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 7.8-12.8 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.1-11.1 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.3-11.4 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 8.5-12.4 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.1-12.2 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 9.3-15.2 HB3 GLU 81 - QG1 VAL 77 far 0 59 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 12 assignments used, quality = 0.60: QB ARG 66 + QG1 VAL 88 OK 60 100 60 100 1.7-3.5 3145/2.1=62, 2426=57, 2.1/8198=36, ~8234=29...(23) HB2 LYS 80 - QG1 VAL 377 far 9 88 10 - 1.9-8.7 HG2 GLN 91 - QG1 VAL 388 poor 8 87 38 26 1.5-6.7 3213/8282=13, 5.2/1159=6, 5.4/2769=5, 1.8/8197=4 HG2 GLN 91 - QG1 VAL 88 far 4 87 5 - 3.2-5.8 QB ARG 66 - QG1 VAL 388 far 0 100 0 - 4.8-6.7 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 5.6-8.4 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.0-9.9 QB ARG 66 - QG1 VAL 377 far 0 99 0 - 7.5-11.2 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.9-10.9 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 8.6-11.2 QB ARG 66 - QG1 VAL 77 far 0 99 0 - 9.0-12.5 HG LEU 96 - QG1 VAL 388 far 0 87 0 - 9.0-13.8 Violated in 16 structures by 1.04 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.36: QD2 LEU 62 + QG2 VAL 88 OK 36 100 38 96 3.3-4.9 8207/2.1=61, 2314/4.1=37, ~2270=28, 1124/1121=20...(13) QD2 LEU 62 - QG2 VAL 388 far 17 100 18 - 3.4-5.9 QD1 LEU 73 - QG2 VAL 88 far 7 99 8 - 3.4-7.4 HB3 ARG 44 - QG2 VAL 88 far 2 99 3 - 4.0-7.2 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 4.1-8.0 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 7.4-10.9 Violated in 19 structures by 1.18 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 10 100 10 - 2.7-5.5 HG2 PRO 112 + QG2 VAL 388 far 0 100 0 - 5.5-8.1 Violated in 19 structures by 1.01 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.53 A increased from 4.03 A): 1 out of 7 assignments used, quality = 0.86: HD2 ARG 66 + QG2 VAL 88 OK 86 96 90 100 2.0-4.4 3.2/3145=84, 2.5/3144=73, 5.3/8234=50, ~8199=48...(13) HD2 ARG 66 - QG2 VAL 388 poor 14 96 38 38 2.1-8.2 ~3139=10, 2.5/2411=8, 184/2429=8, 2441/944=7...(6) HA CYS 69 - QG2 VAL 88 far 11 92 13 - 3.7-7.5 HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.1-7.7 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 6.0-8.4 HA CYS 69 - QG2 VAL 388 far 0 92 0 - 6.0-8.1 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 9.2-11.7 Violated in 5 structures by 0.19 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.24: HA GLU 85 + QG2 VAL 88 OK 24 100 48 51 2.0-5.3 3.0/1089=40, 6.6/1107=12, 325/6.4=3, 8.6/3142=3 HA ALA 63 - QG2 VAL 88 far 2 63 3 - 3.9-7.1 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 4.0-7.6 HA ALA 63 - QG2 VAL 388 far 0 63 0 - 4.2-6.6 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.3-8.7 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 8.3-10.9 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 8.6-11.4 HA ALA 42 - QG2 VAL 88 far 0 93 0 - 8.9-11.9 Violated in 19 structures by 1.41 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 7 assignments used, quality = 0.00: H GLY 128 + HB2 PRO 126 poor 20 89 23 - 2.4-6.7 H ARG 70 + HB VAL 88 far 0 96 0 - 5.3-8.1 H ARG 70 + HB VAL 388 far 0 96 0 - 8.0-10.1 H ALA 115 + HB VAL 88 far 0 100 0 - 9.3-12.3 H GLY 121 + HB2 PRO 126 far 0 80 0 - 9.4-17.0 H GLU 41 + HB VAL 88 far 0 95 0 - 9.5-13.7 H ALA 115 + HB VAL 388 far 0 100 0 - 9.9-14.0 Violated in 18 structures by 1.25 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.71: HZ PHE 47 + HA VAL 88 OK 71 96 75 100 2.7-3.7 88=91, 2.2/3154=67, 321/3.0=47, 1150/3155=34...(10) HZ PHE 47 - HA VAL 388 far 0 96 0 - 5.2-7.7 H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-7.5 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 6.7-11.3 H LEU 86 - HA VAL 388 far 0 100 0 - 7.6-10.3 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 9 assignments used, quality = 0.97: QE PHE 47 + HA VAL 88 OK 97 100 98 100 1.5-3.9 95=96, 2.2/88=85, 316/3.2=50, ~321=35...(11) HZ2 TRP 72 - HA VAL 88 poor 20 100 20 - 3.4-6.9 HH2 TRP 72 - HA VAL 88 far 6 63 10 - 2.3-8.0 QE PHE 47 - HA VAL 388 far 0 100 0 - 4.8-7.6 H GLU 67 - HA VAL 88 far 0 87 0 - 5.3-7.6 H GLU 67 - HA VAL 388 far 0 87 0 - 6.7-9.0 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 7.2-8.9 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 7.3-9.4 H TRP 72 - HA VAL 88 far 0 73 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.96: H GLN 91 + HA VAL 88 OK 96 99 98 99 2.6-4.3 85/88=65, 413/3158=56, 98/3154=46, 1159/3.2=43...(11) H GLN 91 - HA VAL 388 far 7 99 8 - 4.1-8.0 H ALA 115 - HA VAL 88 far 0 76 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 6 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.4-3.6 3.6=100 H LEU 68 - HA VAL 88 far 2 99 3 - 4.5-8.5 H LEU 89 - HA VAL 388 far 0 96 0 - 5.5-8.2 H LEU 68 - HA VAL 388 far 0 99 0 - 8.7-11.2 H ALA 116 - HA VAL 88 far 0 93 0 - 9.0-11.6 H ALA 116 - HA VAL 388 far 0 93 0 - 9.7-11.6 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 2.5-2.9 3.0=100 H VAL 88 - HA VAL 388 far 0 92 0 - 5.2-8.4 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 = 0.84: H PHE 92 + HA VAL 88 OK 84 92 93 99 2.8-5.1 413/3155=63, 1165/3.0=49, 425/3154=46, 1169/3.2=46...(10) H PHE 92 - HA VAL 388 far 0 92 0 - 5.7-8.8 Violated in 1 structures by 0.01 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 1.6-3.8 4.5=92, 3166/2.1=83, 365/3.9=58, 1138/2.1=43...(10) H LEU 68 - HB VAL 88 far 0 90 0 - 5.2-10.5 H LEU 89 - HB VAL 388 far 0 81 0 - 5.4-8.6 H LEU 68 - HB VAL 388 far 0 90 0 - 8.8-13.6 H ALA 116 - HB VAL 88 far 0 76 0 - 9.1-11.4 H ALA 116 - HB VAL 388 far 0 76 0 - 9.5-13.1 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 2.5-3.5 3.9=94, 3161/2.1=82, 3167/2.1=66, 401/4.5=41...(13) H VAL 88 - HB VAL 388 far 0 92 0 - 4.5-7.0 Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.2-2.2 1121=92, 3.0/676=55, 3160/2.1=52, 3167/2.1=49...(14) H VAL 88 - QG2 VAL 388 far 11 92 13 - 2.2-4.3 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 = 0.92: H ARG 66 + QG2 VAL 88 OK 92 97 95 100 1.5-3.7 944=97, 3.0/8234=80, 3.3/3145=71, 945/2.1=58...(15) H ARG 66 - QG2 VAL 388 far 0 97 0 - 5.0-7.2 Violated in 3 structures by 0.08 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 1.6-3.6 4.1=100 H LEU 89 - QG2 VAL 388 far 3 60 5 - 3.8-6.0 H LEU 68 - QG2 VAL 88 far 2 73 3 - 4.2-7.2 H LEU 68 - QG2 VAL 388 far 0 73 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.50 A increased from 4.00 A): 3 out of 8 assignments used, quality = 0.97: QE PHE 47 + QG2 VAL 88 OK 88 98 90 100 3.0-4.2 316=84, 95/3.2=69, 311/8232=47, ~88=46...(13) H GLU 67 + QG2 VAL 88 OK 63 97 65 99 3.5-4.7 3.6/8234=79, 3.8/3145=72, 210/944=67, 953/8230=51...(10) HZ2 TRP 72 + QG2 VAL 88 OK 21 95 30 75 3.1-6.3 121/5.7=34, 190/7.4=21, 188/2557=13, 3081/7.2=13...(9) HH2 TRP 72 - QG2 VAL 88 poor 18 83 30 72 2.7-6.5 120/5.7=32, 3090/6.6=14, 200/2561=13, 2549/8232=12...(8) QE PHE 47 - QG2 VAL 388 poor 10 98 23 46 2.7-5.4 316=12, 2437/2425=11, 209/944=10, 2432/2411=10...(6) HZ2 TRP 72 - QG2 VAL 388 far 9 95 10 - 4.4-6.5 HH2 TRP 72 - QG2 VAL 388 poor 6 83 28 27 4.0-5.6 3090/6.2=10, 3095/6.2=5, 2438/2429=4, 200/2561=4...(7) H GLU 67 - QG2 VAL 388 far 0 97 0 - 6.0-8.9 Violated in 0 structures by 0.00 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 11 87 13 - 3.5-5.6 QD PHE 47 + QG2 VAL 388 far 2 87 3 - 4.2-7.0 Violated in 17 structures by 0.73 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 9 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.1-3.4 4.1=83, 3159/2.1=59, 365/4.0=46, 1138/2.1=36...(17) H SER 79 - QG1 VAL 77 far 2 95 3 - 3.9-6.9 H LEU 89 - QG1 VAL 388 far 2 81 3 - 3.8-7.1 H SER 79 - QG1 VAL 377 far 0 95 0 - 5.8-10.0 H LEU 68 - QG1 VAL 88 far 0 90 0 - 6.0-8.5 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.3-8.0 H ALA 116 - QG1 VAL 388 far 0 76 0 - 7.5-10.0 H LEU 68 - QG1 VAL 388 far 0 90 0 - 8.2-11.9 H LEU 68 - QG1 VAL 77 far 0 90 0 - 9.5-12.9 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 4 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 1.9-3.7 4.0=98, 3161/2.1=82, 3160/2.1=70, 401/4.1=42...(18) H VAL 88 - QG1 VAL 388 poor 17 76 23 - 3.4-6.1 H VAL 88 - QG1 VAL 377 far 0 75 0 - 9.4-13.1 H VAL 88 - QG1 VAL 77 far 0 75 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.81: HB2 PHE 92 + HA LEU 89 OK 81 100 93 88 2.3-4.4 3185/856=44, 2.4/3192=41, 473/3.0=35, 4.0/2935=23...(6) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 5.3-8.6 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 5.8-9.9 HB2 PHE 92 - HA LEU 389 far 0 100 0 - 6.3-11.0 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 6.5-13.1 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 8.4-11.9 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 9.4-13.7 HA CYS 69 - HA LEU 89 far 0 97 0 - 9.9-11.9 Violated in 4 structures by 0.06 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 17 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.5-3.1 3.1=100 QD1 LEU 87 -?HB3 LEU 73 poor 15 51 73 41 1.7-4.9 3133/1781=30, 3095/191=15 QD1 LEU 87 - HB3 LEU 89 far 10 100 10 - 3.3-7.7 QD1 LEU 84 -?HB3 LEU 73 poor 9 51 60 31 1.7-4.8 3067/1781=31 QD1 LEU 84 -?HB3 LEU 373 far 9 51 18 - 1.9-5.8 QD2 LEU 89 - HB3 LEU 389 far 0 100 0 - 4.3-10.8 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 4.9-7.9 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 6.1-10.2 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 6.4-9.7 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 6.5-10.5 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 8.7-11.9 QD2 LEU 45 - HB3 LEU 89 far 0 96 0 - 9.0-13.1 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 22 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 LEU 86 - HB3 LEU 89 far 14 81 18 - 2.8-7.2 QB LEU 84 -?HB3 LEU 73 poor 9 45 20 - 2.1-6.0 QB LEU 84 -?HB3 LEU 373 far 2 45 5 - 3.7-6.7 HG2 ARG 70 -?HB3 LEU 373 far 1 51 3 - 3.9-7.5 HB2 LEU 86 - HB3 LEU 389 far 0 81 0 - 4.1-8.2 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 4.3-9.6 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 6.0-10.0 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 6.1-12.2 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 6.5-10.0 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 6.7-11.4 HG2 ARG 70 - HB3 LEU 89 far 0 100 0 - 7.0-10.6 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 7.6-10.8 HB2 LEU 45 - HB3 LEU 89 far 0 96 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 15 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB3 LEU 389 far 2 100 3 - 3.5-10.9 HG3 GLU 85 - HB3 LEU 89 far 2 96 3 - 4.2-8.0 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 6.7-12.2 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.1-11.2 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 7.2-11.6 HG2 PRO 40 - HB3 LEU 89 far 0 100 0 - 8.6-12.3 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 9 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 12 100 13 - 3.3-7.9 HB3 LEU 89 - HB2 LEU 389 far 2 100 3 - 3.5-10.9 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 4.5-7.5 HB3 LEU 86 - HB2 LEU 389 far 0 100 0 - 4.9-9.9 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 5.6-9.0 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 6.2-10.1 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 9.5-13.1 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 7 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 2 100 3 - 4.2-9.1 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 5.0-9.2 HB3 LEU 86 - HG LEU 389 far 0 100 0 - 5.3-10.0 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 6.0-10.5 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 6.1-12.2 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 7.2-11.5 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 8 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 89 - HG LEU 389 far 0 100 0 - 4.4-12.2 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 4.8-9.2 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.9-9.2 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 6.8-12.3 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 7.4-11.1 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 7.6-11.3 QD2 LEU 45 - HG LEU 89 far 0 96 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 1 out of 11 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 4.9-9.3 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 5.0-13.3 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 5.2-9.2 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 5.4-12.9 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 8.1-14.5 QB GLN 107 - HG LEU 89 far 0 81 0 - 9.0-12.6 HG2 PRO 58 - HG LEU 89 far 0 89 0 - 9.3-15.2 HB VAL 119 - HG LEU 389 far 0 99 0 - 9.4-20.1 HG2 PRO 58 - HG LEU 389 far 0 89 0 - 9.6-17.4 HG2 PRO 40 - HG LEU 89 far 0 97 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 9 assignments used, quality = 0.46: QD2 LEU 62 + HA LEU 89 OK 46 100 48 97 1.4-5.2 2314/3.0=71, 3148/5.8=41, 8207/5.8=31, 2308/3192=31...(11) QD2 LEU 62 - HA LEU 389 poor 18 100 28 66 1.7-6.2 3141/5.3=18, 1133/2.9=17, 2262/5.5=15, 2312/6.9=13...(9) QD1 LEU 73 - HA GLN 382 far 0 77 0 - 5.9-9.7 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.0-8.8 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 8.0-11.8 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.1-11.7 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.3-13.2 QD1 LEU 73 - HA LEU 389 far 0 97 0 - 9.6-12.4 Violated in 20 structures by 1.88 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-3.1 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 5 100 5 - 2.9-7.6 HB3 LEU 86 - QD1 LEU 389 far 2 100 3 - 3.4-9.6 HB3 LEU 89 - QD1 LEU 389 far 2 100 3 - 3.5-11.3 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 5.3-9.7 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 5.3-8.2 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.6-9.4 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 7.7-14.1 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 8.1-10.4 HB3 LEU 89 - QD1 LEU 45 far 0 60 0 - 8.5-13.3 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 9.7-12.5 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 20 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 2.0-2.5 3.1=96, ~1942=39, 3183/2.1=27, 1.8/1939=25...(15) HB2 LEU 86 - QD1 LEU 89 far 8 63 13 - 2.6-6.7 HB2 LEU 86 - QD1 LEU 389 far 2 63 3 - 3.2-9.1 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 3.8-10.8 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 4.4-7.4 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 4.4-10.0 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 5.1-11.0 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 6.1-9.6 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 6.5-10.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.9-10.3 HG2 ARG 70 - QD1 LEU 89 far 0 99 0 - 7.0-11.6 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 7.1-12.9 HG3 PRO 109 - QD1 LEU 389 far 0 96 0 - 7.2-13.3 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.5-10.5 HB2 LEU 45 - QD1 LEU 89 far 0 85 0 - 8.6-13.1 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 8.9-15.3 HG2 ARG 70 - QD1 LEU 45 far 0 58 0 - 9.3-14.6 HG3 ARG 103 - QD1 LEU 89 far 0 99 0 - 9.7-16.6 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 21 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-3.1 3.1=100 HB2 PRO 38 - QD1 LEU 45 far 1 56 3 - 3.7-8.0 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 3.9-9.4 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 4.1-8.6 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 4.2-8.0 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 5.0-11.0 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 5.7-12.9 HB VAL 119 - QD1 LEU 389 far 0 99 0 - 6.0-15.5 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 6.6-11.4 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 6.7-9.4 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 6.7-14.8 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.7-10.0 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 7.3-13.6 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 7.4-9.5 HG2 PRO 40 - QD1 LEU 89 far 0 97 0 - 7.9-11.7 QB GLN 107 - QD1 LEU 389 far 0 81 0 - 8.6-14.2 HB2 LEU 89 - QD1 LEU 45 far 0 54 0 - 8.7-13.6 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 9.0-12.0 HG2 PRO 40 - QD1 LEU 345 far 0 56 0 - 9.4-18.7 HB2 GLN 64 - QD1 LEU 345 far 0 60 0 - 9.5-12.1 HB2 GLN 64 - QD1 LEU 45 far 0 60 0 - 9.9-12.6 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 QD1 LEU 89 - HG LEU 389 far 2 100 3 - 3.8-10.8 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 4.6-9.0 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 7.0-12.8 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 22 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.0-3.2 3.1=100 HG3 GLU 114 - QD2 LEU 89 far 2 99 3 - 3.6-7.0 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 4.6-10.3 HG3 GLU 67 - QD2 LEU 345 far 0 70 0 - 4.8-8.0 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 5.5-11.2 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 5.5-9.4 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 6.1-9.2 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 6.2-11.6 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 6.3-9.0 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.3-11.3 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 6.7-12.7 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 6.7-11.5 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 7.1-10.3 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 7.6-14.8 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 7.8-11.9 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 8.0-10.4 HB2 LEU 89 - QD2 LEU 45 far 0 92 0 - 8.4-13.7 HG3 GLU 67 - QD2 LEU 89 far 0 73 0 - 8.5-12.1 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 8.6-11.6 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 9.6-12.8 HG2 PRO 40 - QD2 LEU 89 far 0 97 0 - 9.8-12.8 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 20 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 66 81 83 99 2.0-3.2 3.1=79, 1.8/1942=69, 2.9/764=45, ~1939=31...(12) HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 3.6-7.0 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 3.6-7.8 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 4.4-12.2 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 4.4-8.5 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 4.8-9.4 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 5.1-10.0 HB2 LEU 86 - QD2 LEU 389 far 0 63 0 - 5.3-9.2 HG2 ARG 70 - QD2 LEU 89 far 0 99 0 - 6.7-9.9 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.3-10.5 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 7.5-13.1 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.6-11.5 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 7.8-10.2 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 8.3-12.5 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 8.9-15.5 HB2 LEU 45 - QD2 LEU 89 far 0 85 0 - 9.5-12.6 HG2 ARG 70 - QD2 LEU 345 far 0 96 0 - 9.9-14.1 HG LEU 89 - QD2 LEU 45 far 0 98 0 - 10.0-15.0 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 12 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.5-3.1 3.1=100 HB3 LEU 62 - QD2 LEU 89 far 4 76 5 - 2.7-6.6 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 4.3-10.8 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 4.5-8.9 HB3 LEU 86 - QD2 LEU 389 far 0 100 0 - 5.0-9.1 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.0-8.4 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 5.2-9.0 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 6.6-10.0 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.1-14.2 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 8.9-11.0 HB3 LEU 89 - QD2 LEU 45 far 0 98 0 - 9.0-13.1 Violated in 0 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 11 assignments used, quality = 0.94: HB2 PHE 92 + QD2 LEU 89 OK 94 100 95 99 2.1-4.4 3168/856=72, 2.4/3200=67, 3234=54, 473/3198=41...(9) HB2 CYS 49 - QD2 LEU 45 poor 13 83 38 42 2.3-7.1 2002/6.3=24, 7.3/748=21, 6.5/1943=2, 6.1/1944=2 HD2 ARG 66 - QD2 LEU 89 far 2 97 3 - 4.5-8.6 HB2 PHE 92 - QD2 LEU 389 far 0 100 0 - 4.9-9.9 HB2 CYS 49 - QD2 LEU 345 far 0 83 0 - 5.6-12.8 HD2 ARG 66 - QD2 LEU 389 far 0 97 0 - 6.5-13.0 HB2 PHE 92 - QD2 LEU 45 far 0 98 0 - 7.8-11.9 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 7.8-9.7 HD2 ARG 66 - QD2 LEU 345 far 0 94 0 - 8.3-13.5 HD2 ARG 66 - QD2 LEU 45 far 0 94 0 - 8.9-14.6 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.50 A increased from 5.08 A): 1 out of 7 assignments used, quality = 0.81: H GLU 90 + HG LEU 89 OK 81 85 95 100 4.2-5.7 5.4=100 H GLU 90 - HG LEU 389 far 4 85 5 - 5.3-9.6 H ALA 117 - HG LEU 389 far 0 99 0 - 6.4-15.0 H GLY 94 - HG LEU 389 far 0 98 0 - 7.1-11.9 H GLY 94 - HG LEU 89 far 0 98 0 - 8.1-11.1 H ALA 117 - HG LEU 89 far 0 99 0 - 8.2-12.4 H ALA 61 - HG LEU 89 far 0 76 0 - 9.9-13.6 Violated in 3 structures by 0.02 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-4.6 3198/2.1=96, 5.2=94, 1131/3.0=92, 3196/2.1=90...(12) H ALA 116 - HG LEU 389 far 2 100 3 - 5.3-13.9 H ALA 116 - HG LEU 89 far 0 100 0 - 6.5-10.7 H LEU 89 - HG LEU 389 far 0 100 0 - 6.5-12.3 H GLN 59 - HG LEU 389 far 0 85 0 - 8.1-15.4 H GLN 59 - HG LEU 89 far 0 85 0 - 9.4-14.8 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 9 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 89 - HB3 LEU 389 far 0 99 0 - 4.6-10.8 H ALA 116 - HB3 LEU 389 far 0 99 0 - 6.5-12.5 H ALA 116 - HB3 LEU 89 far 0 99 0 - 8.4-11.5 H GLN 59 - HB3 LEU 389 far 0 97 0 - 8.9-14.8 H LEU 68 - HB3 LEU 89 far 0 95 0 - 9.3-13.3 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 6 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-3.6 3.9=100 H ALA 116 - HB2 LEU 389 far 0 100 0 - 5.2-13.0 H LEU 89 - HB2 LEU 389 far 0 100 0 - 5.8-11.4 H ALA 116 - HB2 LEU 89 far 0 100 0 - 8.2-10.6 H GLN 59 - HB2 LEU 389 far 0 85 0 - 8.8-14.6 H LEU 68 - HB2 LEU 89 far 0 100 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 6 assignments used, quality = 0.81: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.6-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 20 75 28 98 3.5-5.1 385=95, 356/3.6=27, 355/6.7=17, 3012/8.0=9...(6) H GLU 85 - HA GLN 382 far 0 75 0 - 4.4-11.4 H GLU 85 - HA LEU 89 far 0 96 0 - 5.9-11.2 H GLN 82 - HA GLN 382 far 0 76 0 - 6.7-13.6 H GLU 85 - HA LEU 389 far 0 96 0 - 8.5-12.5 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 8 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.5-2.8 3.0=100 H ALA 116 - HA LEU 389 far 0 100 0 - 5.8-10.6 H LEU 89 - HA LEU 389 far 0 100 0 - 6.0-10.9 H GLN 59 - HA LEU 389 far 0 85 0 - 6.6-12.2 H ALA 116 - HA LEU 89 far 0 100 0 - 7.2-9.0 H LEU 89 - HA GLN 82 far 0 83 0 - 7.9-10.7 H GLN 59 - HA LEU 89 far 0 85 0 - 8.7-11.5 H LEU 68 - HA LEU 89 far 0 100 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.31 A increased from 4.99 A): 1 out of 7 assignments used, quality = 0.93: QD PHE 92 + HA LEU 89 OK 93 98 95 100 3.6-5.5 2.4/3168=95, 3200/856=56, ~473=44, 2760/5.8=41...(8) QD PHE 92 - HA LEU 389 far 10 98 10 - 4.4-10.4 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 5.8-10.7 HZ PHE 92 - HA LEU 389 far 0 89 0 - 6.7-12.5 HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.0-9.3 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.0-11.7 H LEU 96 - HA LEU 89 far 0 68 0 - 9.3-11.5 Violated in 2 structures by 0.05 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.95: HA SER 111 + QD1 LEU 89 OK 95 96 100 99 1.8-4.0 3737=88, 3.0/3194=55, ~3199=32, 3.8/3753=29...(8) HA SER 111 - QD1 LEU 389 far 5 96 5 - 4.2-9.7 Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.42: H SER 111 + QD1 LEU 89 OK 42 100 43 99 3.1-4.8 3.0/3193=67, 3199/2.1=66, 3.5/3713=46, 3.5/3715=45...(7) H SER 111 - QD1 LEU 389 far 0 100 0 - 5.1-11.0 H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.8-11.5 Violated in 7 structures by 0.13 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 11 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.1-4.3 4.4=100 H LEU 93 - QD1 LEU 89 far 11 60 18 - 2.9-8.0 H LEU 62 - QD1 LEU 89 far 0 92 0 - 6.3-10.4 H LEU 62 - QD1 LEU 389 far 0 92 0 - 6.3-12.4 H LEU 93 - QD1 LEU 389 far 0 60 0 - 7.8-11.1 H LEU 93 - QD1 LEU 45 far 0 30 0 - 8.3-12.5 H GLN 64 - QD1 LEU 389 far 0 73 0 - 8.8-13.4 H LEU 45 - QD1 LEU 89 far 0 99 0 - 8.9-12.2 H LEU 45 - QD1 LEU 345 far 0 59 0 - 9.4-17.1 H GLN 64 - QD1 LEU 89 far 0 73 0 - 9.8-12.2 H ALA 102 - QD1 LEU 89 far 0 76 0 - 10.0-13.9 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 10 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.7-4.4 3198/2.1=84, 4.7=84, 1131/3.1=76, 3187/2.1=58...(12) H ALA 116 - QD1 LEU 389 far 2 100 3 - 2.6-10.8 H ALA 116 - QD1 LEU 89 far 0 100 0 - 5.5-9.1 H GLN 59 - QD1 LEU 389 far 0 85 0 - 5.6-13.5 H LEU 89 - QD1 LEU 389 far 0 100 0 - 6.3-10.3 H LEU 68 - QD1 LEU 45 far 0 60 0 - 7.2-11.3 H GLN 59 - QD1 LEU 89 far 0 85 0 - 7.7-13.0 H LEU 68 - QD1 LEU 345 far 0 60 0 - 8.4-11.6 H LEU 89 - QD1 LEU 45 far 0 61 0 - 9.2-11.9 H LEU 68 - QD1 LEU 89 far 0 100 0 - 9.6-13.5 Violated in 4 structures by 0.01 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.32 A increased from 3.84 A): 2 out of 11 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 2.1-4.4 4.4=98, 686/2.1=94, 3.0/764=84, 685/3.1=78...(13) H LEU 93 + QD2 LEU 89 OK 29 83 48 74 2.9-5.5 4.6/3200=41, 444/3185=38, 4.7/3233=12, 1863/8.6=9...(6) H LEU 62 - QD2 LEU 89 far 2 99 3 - 4.2-8.5 H LEU 62 - QD2 LEU 389 far 0 99 0 - 5.6-10.7 H LEU 93 - QD2 LEU 389 far 0 83 0 - 5.6-8.8 H LEU 93 - QD2 LEU 45 far 0 79 0 - 7.2-11.3 H GLN 64 - QD2 LEU 89 far 0 92 0 - 7.4-10.7 H GLN 64 - QD2 LEU 389 far 0 92 0 - 8.1-12.3 H GLN 64 - QD2 LEU 345 far 0 88 0 - 8.8-11.7 H LEU 45 - QD2 LEU 89 far 0 100 0 - 9.8-12.6 H GLN 64 - QD2 LEU 45 far 0 88 0 - 9.9-12.6 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 11 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.3-3.9 3.0/856=77, 1131/3.1=64, 3196/2.1=59, 4.7=59...(13) H ALA 116 - QD2 LEU 89 far 0 100 0 - 4.5-6.9 H ALA 116 - QD2 LEU 389 far 0 100 0 - 4.6-10.3 H GLN 59 - QD2 LEU 389 far 0 85 0 - 5.0-11.1 H GLN 59 - QD2 LEU 89 far 0 85 0 - 6.2-10.8 H LEU 89 - QD2 LEU 389 far 0 100 0 - 6.3-10.6 H LEU 68 - QD2 LEU 345 far 0 98 0 - 6.6-10.1 H LEU 68 - QD2 LEU 45 far 0 98 0 - 7.2-10.3 H LEU 89 - QD2 LEU 45 far 0 98 0 - 8.6-12.0 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.6-12.4 H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.89: H SER 111 + QD2 LEU 89 OK 89 100 90 99 2.0-4.7 3194/2.1=81, ~3737=49, ~3193=48, 5.9/3744=37...(9) H SER 111 - QD2 LEU 389 far 0 100 0 - 6.1-12.4 H GLN 107 - QD2 LEU 89 far 0 99 0 - 7.1-11.6 Violated in 1 structures by 0.01 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.69 A increased from 4.17 A): 1 out of 8 assignments used, quality = 0.90: QD PHE 92 + QD2 LEU 89 OK 90 97 95 98 1.3-5.0 2.4/3185=65, 1687/1680=38, 3192/856=38, 2760/6.5=28...(13) QD PHE 92 - QD2 LEU 389 far 5 97 5 - 4.8-9.7 HE22 GLN 59 - QD2 LEU 389 far 2 93 3 - 3.3-9.4 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 7.5-10.2 H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.7-9.9 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 7.7-12.8 H LEU 96 - QD2 LEU 389 far 0 99 0 - 8.0-11.3 QD PHE 92 - QD2 LEU 45 far 0 94 0 - 8.4-11.6 Violated in 3 structures by 0.07 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLU 113 - QG GLU 390 far 0 99 0 - 4.3-8.9 QB GLU 90 - QG GLU 390 far 0 100 0 - 4.6-9.7 QG GLN 82 - QG GLU 390 far 0 68 0 - 7.2-13.5 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.3-12.1 HG3 GLN 64 - QG GLU 90 far 0 97 0 - 8.4-16.1 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 8.5-14.7 HG3 GLN 71 - QG GLU 90 far 0 78 0 - 8.7-14.9 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 8.9-14.9 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 8 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-3.2 3.4=100 HA ALA 42 - QG GLU 90 far 0 90 0 - 4.9-9.2 HA2 GLY 39 - QG GLU 90 far 0 85 0 - 5.6-10.9 HA GLU 90 - QG GLU 390 far 0 99 0 - 5.7-11.0 HA ALA 43 - QG GLU 90 far 0 100 0 - 7.0-12.1 HA LEU 68 - QG GLU 90 far 0 73 0 - 7.2-13.5 HA LEU 68 - QG GLU 390 far 0 73 0 - 8.8-13.9 HA ALA 42 - QG GLU 390 far 0 90 0 - 9.5-17.9 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 1 out of 7 assignments used, quality = 0.68: HA LEU 87 + QB GLU 90 OK 68 100 98 70 2.3-4.1 407/1143=66, 121/188=7, 838/5.2=5 HA LEU 87 - QB GLU 390 far 7 100 8 - 4.8-8.5 HA GLU 41 - QB GLU 90 lone 0 68 45 1 3.5-6.3 HA PRO 38 - QB GLU 90 far 0 60 0 - 7.9-12.4 HA ALA 95 - QB GLU 390 far 0 100 0 - 7.9-14.7 HA GLU 41 - QB GLU 390 far 0 68 0 - 8.2-12.6 HA ALA 95 - QB GLU 90 far 0 100 0 - 9.5-11.9 Violated in 1 structures by 0.02 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 8 assignments used, quality = 0.33: QE PHE 47 + QB GLU 90 OK 33 81 48 86 1.9-5.7 98/4.0=49, 314/5.2=28, 425/6.4=24, 3154/8.0=20...(7) HZ2 TRP 72 - QB GLU 90 poor 19 71 28 - 4.4-6.8 HH2 TRP 72 - QB GLU 90 far 10 99 10 - 4.4-7.5 QE PHE 47 - QB GLU 390 far 8 81 10 - 4.8-9.0 HZ2 TRP 72 - QB GLU 390 far 0 71 0 - 5.6-8.7 HH2 TRP 72 - QB GLU 390 far 0 99 0 - 5.8-8.1 H GLU 67 - QB GLU 390 far 0 100 0 - 6.3-9.7 H GLU 67 - QB GLU 90 far 0 100 0 - 7.5-11.1 Violated in 7 structures by 0.12 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.4 3.3=100 H GLU 90 - QB GLU 390 lone 1 96 25 4 3.8-8.1 8205/7.0=2, 406/1164=2 H GLY 94 - QB GLU 90 far 0 90 0 - 6.7-8.9 H GLY 94 - QB GLU 390 far 0 90 0 - 7.1-12.4 H ALA 61 - QB GLU 390 far 0 57 0 - 7.3-12.3 H ALA 61 - QB GLU 90 far 0 57 0 - 9.3-12.4 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 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 1.8-3.3 4.0=100 H GLN 91 - QB GLU 390 far 7 100 8 - 4.2-9.2 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 6 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 2.9=100 H GLU 90 - HA GLU 390 far 0 87 0 - 4.5-11.0 H GLY 94 - HA GLU 90 far 0 97 0 - 6.1-8.4 H GLY 94 - HA GLU 390 far 0 97 0 - 7.4-12.4 H ALA 61 - HA GLU 390 far 0 73 0 - 8.5-13.4 H ALA 117 - HA GLU 390 far 0 100 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 2 out of 4 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 OK 38 100 40 96 2.3-8.8 3210=26, 3215/8284=23, 3211/2.5=19, 3.5/3227=15...(24) QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 6.3-12.2 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.2-12.8 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 GLN 91 + HG3 GLN 391 OK 35 99 38 94 2.3-8.8 8296/8294=29, 3209=25, 2.5/3211=18, 3227/3.5=14...(23) QB ARG 66 - HG3 GLN 391 far 11 89 13 - 2.9-9.1 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 4.7-9.2 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 5.4-8.5 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 5.7-11.4 HG LEU 84 - HG3 GLN 391 far 0 71 0 - 7.9-17.6 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 8.9-16.1 HB ILE 100 - HG3 GLN 391 far 0 60 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 91 + HG3 GLN 391 OK 43 100 48 90 1.7-6.9 2.5/3209=19, 3217/8294=17, 3212/1.8=17, 4.0/1063=13...(25) HB3 LEU 87 - HG3 GLN 91 far 12 100 13 - 3.0-9.4 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 5.5-10.2 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 91 + HG2 GLN 391 OK 25 100 28 90 2.8-6.3 3218/8284=20, 382=19, 3211/1.8=19, 2.5/3209=16...(26) HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 4.1-9.3 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 5.9-10.4 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 10 assignments used, quality = 0.96: QD1 LEU 65 + HG2 GLN 91 OK 92 100 93 100 1.9-4.0 2.1/8296=74, 3215/1.8=49, 3218/2.5=44, ~3216=41...(15) QD1 LEU 65 + HG2 GLN 391 OK 50 100 50 100 1.2-3.9 8284=98, ~8294=71, 3219/3.8=52, 3215/1.8=32...(15) QD1 LEU 87 - HG2 GLN 91 far 2 85 3 - 4.7-10.2 QD2 LEU 89 - HG2 GLN 391 far 2 81 3 - 5.1-8.3 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 5.7-10.8 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 5.8-7.8 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 5.8-8.5 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.3-13.3 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 8.4-14.2 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 9.1-14.6 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.86 A increased from 4.32 A): 2 out of 4 assignments used, quality = 0.95: QD2 LEU 65 + HG2 GLN 91 OK 92 100 93 100 1.4-3.6 8296=76, 3216/1.8=56, 2.1/3213=49, 2409/5.4=40...(15) QD2 LEU 65 + HG2 GLN 391 OK 40 100 40 100 1.3-6.3 8294/1.8=97, 2.1/8284=88, 8296=24, ~3215=23...(10) HG2 ARG 44 - HG2 GLN 91 far 5 99 5 - 4.5-11.7 HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 6.2-13.5 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 11 assignments used, quality = 0.89: QD1 LEU 65 + HG3 GLN 91 OK 77 100 78 100 1.6-4.3 ~8296=56, 2.1/3216=54, 3213/1.8=49, 3218/2.5=42...(15) QD1 LEU 65 + HG3 GLN 391 OK 50 100 50 100 1.0-4.0 8284/1.8=91, 2.1/8294=68, 3219/3.8=49, 3218/2.5=23...(14) QD2 LEU 89 - HG3 GLN 391 far 9 92 10 - 4.8-8.1 QD1 LEU 87 - HG3 GLN 391 far 5 95 5 - 4.4-10.7 QD1 LEU 87 - HG3 GLN 91 far 5 95 5 - 4.8-9.8 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 5.8-8.2 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 5.8-8.4 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 8.0-14.4 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 8.2-13.1 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 8.3-14.0 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 2 out of 5 assignments used, quality = 0.73: QD2 LEU 65 + HG3 GLN 91 OK 58 100 60 97 1.6-3.9 8296/1.8=68, 2.1/3215=36, 2409/5.4=28, ~3213=27...(10) QD2 LEU 65 + HG3 GLN 391 OK 36 100 38 96 1.7-5.7 8294=72, ~8284=51, 2.1/3215=23, 8296/1.8=21...(10) HG2 ARG 44 - HG3 GLN 91 far 5 100 5 - 4.1-10.2 HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 5.5-14.2 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.31 A increased from 5.00 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 65 + QB GLN 91 OK 95 100 95 100 1.6-5.0 8296/2.5=75, 1153/3.3=63, 2409/4.0=60, 3216/2.5=56...(16) QD2 LEU 65 + QB GLN 391 OK 50 100 50 100 1.6-5.5 8294/2.5=96, ~8284=67, ~3219=52, 2.1/3218=30...(14) HG2 ARG 44 - QB GLN 91 poor 8 99 35 22 3.7-8.9 319/314=12, 291/288=11 HG2 ARG 44 - QB GLN 391 far 2 99 3 - 5.1-11.7 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + QB GLN 91 OK 90 100 90 100 1.6-4.8 ~8296=49, 2401/4.0=48, 3213/2.5=46, 3230/5.6=45...(17) QD1 LEU 65 + QB GLN 391 OK 50 100 50 100 1.2-3.4 8284/2.5=84, 3219/2.5=64, ~8294=60, 8289/6.0=45...(16) QD1 LEU 87 - QB GLN 391 far 13 85 15 - 4.3-8.1 QD1 LEU 87 - QB GLN 91 far 11 85 13 - 4.7-7.7 QD2 LEU 45 - QB GLN 91 far 11 60 18 - 3.4-6.2 QD2 LEU 89 - QB GLN 391 lone 5 81 35 18 3.2-6.7 3219/2.5=12, 1154/3.4=7 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.2-6.8 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 7.2-11.8 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 8.0-11.4 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.47: QD1 LEU 65 + HA GLN 391 OK 47 100 50 95 1.4-4.6 8284/3.8=61, 8289/6.1=38, 3218/2.5=22, 2394=21...(19) QD1 LEU 65 - HA GLN 91 far 12 100 13 - 4.0-6.2 QD2 LEU 89 - HA GLN 391 poor 9 81 38 30 2.7-5.5 3795/1042=10, 1154/3.0=6, 3200/108=4, 3793/486=3...(8) QD2 LEU 45 - HA GLN 91 far 5 60 8 - 3.5-7.9 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 5.3-10.1 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 5.7-7.4 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 7.0-9.7 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 9.4-14.7 Violated in 1 structures by 0.00 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 5.01 A increased from 4.01 A): 1 out of 10 assignments used, quality = 0.74: HA2 GLY 94 + HA GLN 91 OK 74 100 90 82 3.3-6.1 3.4/1860=55, 2.9/1861=42, 5.9/1863=25, 3222/3.9=6 HA LEU 62 - HA GLN 391 poor 11 65 50 32 1.3-5.2 3.0/1863=10, 3222/3.8=7, 2368/3219=7, ~1155=6...(7) HA LEU 93 - HA GLN 391 far 5 100 5 - 5.0-9.9 HA LEU 45 - HA GLN 91 lone 0 98 43 1 4.1-7.0 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.1-6.9 HA2 GLY 94 - HA GLN 391 far 0 100 0 - 6.2-10.5 HA LEU 62 - HA GLN 91 far 0 65 0 - 7.3-8.6 HA LEU 45 - HA GLN 391 far 0 98 0 - 9.2-14.1 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.5-13.7 HA LEU 84 - HA GLN 391 far 0 98 0 - 9.8-13.9 Violated in 1 structures by 0.05 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.50 A increased from 5.43 A): 3 out of 18 assignments used, quality = 0.73: HA LEU 62 + HG2 GLN 91 OK 40 100 53 76 4.1-6.3 2369/8296=41, 2368/3213=29, 1852/7.8=29, 2368/8284=13 HA LEU 62 + HG2 GLN 391 OK 34 100 50 68 1.3-5.5 2368/8284=51, 2369/3214=13, 2369/8296=13, 8202/3147=9 HA2 GLY 94 + HG2 GLN 91 OK 32 73 63 70 2.7-7.1 ~446=30, 3220/3.9=24, 3305/8.0=17, ~433=14...(6) HA2 GLY 94 - HG2 GLN 391 far 13 73 18 - 5.0-10.2 HA ARG 66 - HG2 GLN 391 far 13 85 15 - 4.0-9.5 HA3 GLY 94 - HG2 GLN 91 far 10 99 10 - 4.4-8.3 HA ARG 66 - HG2 GLN 91 far 2 85 3 - 5.4-7.9 HD3 PRO 112 - HG2 GLN 91 far 2 71 3 - 5.5-11.2 HA LEU 45 - HG2 GLN 91 lone 0 87 25 1 4.3-7.5 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.0-8.4 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 6.1-10.3 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 6.1-11.5 HA3 GLY 94 - HG2 GLN 391 far 0 99 0 - 6.2-11.9 HA LEU 93 - HG2 GLN 391 far 0 60 0 - 6.9-12.6 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 7.6-14.2 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 7.6-13.8 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 8.5-13.2 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.98: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 HE22 GLN 91 + HG3 GLN 391 OK 46 96 50 96 2.4-7.6 1161=27, 1.7/1063=26, 3226/1.8=25, ~3227=22...(21) Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.0 3.5=100 HE21 GLN 91 + HG3 GLN 391 OK 59 100 60 98 2.1-7.2 3227/1.8=33, 1063=32, 1.7/3223=30, ~1163=24...(24) HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.98: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.1 3.5=100 HE22 GLN 91 + HG2 GLN 391 OK 46 96 50 96 2.0-7.1 1163=31, 1.7/3227=29, 3223/1.8=26, ~1063=21...(21) Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 2 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HE21 GLN 91 + HG2 GLN 391 OK 62 99 65 97 1.7-6.9 1063/1.8=29, 1.7/1163=28, 1065=27, 3.5/3209=22...(24) HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 8.8-12.1 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 2 out of 3 assignments used, quality = 0.84: QD2 LEU 62 + HA PHE 92 OK 70 97 73 99 1.6-3.8 2308/3.7=50, 8281/3230=45, 3237/3.0=44, 3238/3.0=38...(20) QD2 LEU 62 + HA PHE 392 OK 48 97 50 100 1.0-3.4 8215/3.7=82, 8216/5.6=50, 2317/3.0=36, 3238/3.0=31...(24) HB3 ARG 44 - HA PHE 92 far 0 83 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.74: QD2 LEU 65 + HA PHE 92 OK 74 99 75 100 1.4-4.3 2.1/3230=80, 2402/3.7=56, 2409/3.0=48, 1711/3232=45...(22) QD2 LEU 65 - HA PHE 392 far 0 99 0 - 4.8-7.6 HG2 ARG 44 - HA PHE 92 far 0 100 0 - 7.9-13.9 Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 4.08 A increased from 3.44 A): 1 out of 7 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 1.7-4.2 8288=83, 2.1/3229=65, 2395/3.7=58, 1712/3232=47...(21) QD1 LEU 65 - HA PHE 392 far 5 100 5 - 3.9-5.4 QD2 LEU 89 - HA PHE 92 far 2 90 3 - 3.2-6.9 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 5.7-8.9 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.4-10.3 QD2 LEU 45 - HA PHE 92 far 0 73 0 - 7.8-10.6 QD1 LEU 87 - HA PHE 392 far 0 93 0 - 8.5-11.9 Violated in 3 structures by 0.01 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 5.7-7.5 QQG VAL 104 + HA PHE 392 far 0 100 0 - 7.2-9.0 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 7.3-9.0 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 8.3-11.4 QD1 ILE 100 + HA PHE 392 far 0 98 0 - 8.4-10.0 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 9.5-13.6 QD2 LEU 86 + HA PHE 392 far 0 85 0 - 9.5-13.2 Violated in 20 structures by 1.80 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.63: QB ALA 95 + HA PHE 92 OK 63 98 65 99 1.9-4.1 1716=62, 2.9/3241=49, 1712/3230=46, 1728/3.0=40...(16) QB ALA 95 - HA PHE 392 far 7 98 8 - 3.4-6.6 QG ARG 66 - HA PHE 392 far 0 96 0 - 5.6-11.3 QG ARG 48 - HA PHE 92 far 0 92 0 - 6.2-9.4 QG ARG 66 - HA PHE 92 far 0 96 0 - 6.5-10.7 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 8.5-11.2 QG ARG 48 - HA PHE 392 far 0 92 0 - 8.6-11.6 HG LEU 45 - HA PHE 92 far 0 96 0 - 9.2-13.7 Violated in 1 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.48 A increased from 4.22 A): 2 out of 14 assignments used, quality = 0.95: QD1 LEU 65 + HB3 PHE 92 OK 89 99 90 100 1.5-4.4 2395/2.4=86, 3230/3.0=68, 8286/1.8=56, ~2402=50...(16) QD2 LEU 89 + HB3 PHE 92 OK 52 76 80 85 1.0-5.3 3185/1.8=52, 3200/2.4=50, 3744/685=19, 1170/4.0=11...(6) QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 4.8-7.0 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 4.9-7.0 QD2 LEU 89 - HB3 PHE 392 far 0 76 0 - 5.0-9.5 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 5.5-8.2 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 5.8-9.8 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 6.2-9.9 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 6.9-11.0 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 7.8-10.4 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 8.0-10.6 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.6-12.8 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.53 A increased from 4.26 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 89 + HB2 PHE 92 OK 85 90 95 99 2.1-4.4 3185=79, 856/3168=66, 3200/2.4=60, 3198/473=37...(9) QD1 LEU 65 + HB2 PHE 92 OK 57 100 58 100 2.5-5.5 2395/2.4=88, 3230/3.0=71, 8286=65, 8285/1.8=55...(15) QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 4.9-9.9 QD1 LEU 65 - HB2 PHE 392 far 0 100 0 - 5.3-7.1 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 6.2-10.1 QD2 LEU 45 - HB2 PHE 92 far 0 73 0 - 7.8-11.9 QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 2 out of 15 assignments used, quality = 0.49: QB ALA 95 + HB3 PHE 92 OK 35 73 48 100 3.6-6.2 3232/3.0=73, ~3241=46, ~449=45, 1728/4.0=44...(16) QB ALA 43 + HB3 PHE 47 OK 21 47 50 91 4.0-5.6 2504/2508=75, 4.8/1809=45, 1653/7.0=27, 9.0/3236=8 QG ARG 66 - HB3 PHE 347 poor 18 66 40 69 1.9-6.5 307/2.5=58, 2432/4.4=15, 2415=12 QB ALA 95 - HB3 PHE 392 far 11 73 15 - 4.3-8.3 QG ARG 66 - HB3 PHE 47 far 2 66 3 - 5.6-8.7 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.0-10.0 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 6.3-12.3 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.5-8.6 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 6.5-9.3 HG LEU 45 - HB3 PHE 347 far 0 36 0 - 8.0-13.1 QB ALA 43 - HB3 PHE 347 far 0 47 0 - 8.3-12.3 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 8.7-11.2 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.3-12.3 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.6-13.2 Violated in 4 structures by 0.06 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 4 out of 15 assignments used, quality = 0.82: QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 4.1-4.6 677/675=79, 2505/2508=64, 6.1=54, 3.4/662=45...(7) HB2 LEU 65 + HB3 PHE 92 OK 30 99 30 100 3.3-7.1 ~2395=52, ~2402=48, 3.1/3233=47, ~3230=42...(13) HB2 LEU 93 + HB3 PHE 92 OK 27 97 28 100 3.4-6.8 ~149=54, 3277/3.0=54, 4.0/3246=50, ~3289=48...(14) HB2 LEU 65 + HB3 PHE 47 OK 24 65 38 100 3.0-8.0 ~302=54, ~305=53, ~102=50, ~304=49...(11) HB3 GLU 113 - HB3 PHE 392 poor 20 78 25 - 3.7-9.6 HB2 LEU 93 - HB3 PHE 392 far 0 97 0 - 5.8-10.3 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 7.0-10.8 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 7.8-10.9 HB2 LEU 65 - HB3 PHE 347 far 0 65 0 - 7.9-12.3 HG LEU 118 - HB3 PHE 392 far 0 99 0 - 8.2-13.6 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 8.4-10.8 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 8.4-10.9 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.6-11.4 QB ARG 46 - HB3 PHE 347 far 0 54 0 - 9.2-13.3 HB2 ARG 74 - HB3 PHE 47 far 0 50 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 10 assignments used, quality = 0.93: QD2 LEU 62 + HB3 PHE 92 OK 87 97 90 100 1.2-3.4 2308/2.4=60, 3238/1.8=44, 2309/4.4=41, 3228/3.0=38...(19) QD2 LEU 62 + HB3 PHE 392 OK 48 97 50 100 1.2-4.6 8215/2.5=96, 8216/4.4=65, 3238/1.8=37, 2317/4.0=29...(18) HB3 ARG 44 - HB3 PHE 47 far 6 48 13 - 4.0-6.9 HB3 ARG 44 - HB3 PHE 347 far 1 48 3 - 3.9-10.2 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 7.8-10.2 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 7.9-10.3 HB3 ARG 44 - HB3 PHE 92 far 0 83 0 - 8.5-12.1 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 8.7-11.5 QD1 LEU 73 - HB3 PHE 347 far 0 65 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 2 out of 3 assignments used, quality = 0.78: QD2 LEU 62 + HB2 PHE 92 OK 58 97 60 100 1.2-3.6 2308/2.4=59, 3237/1.8=51, 2314/473=43, 2309/4.4=41...(20) QD2 LEU 62 + HB2 PHE 392 OK 48 97 50 100 1.7-3.6 8215/2.5=95, 8216/4.4=64, 2317/4.0=29, 1173/444=29...(20) HB3 ARG 44 - HB2 PHE 92 far 0 83 0 - 9.2-12.8 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 9 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 1.7-2.7 3.7=100 QD PHE 92 + HA PHE 392 OK 20 100 33 62 2.8-5.7 1149/6.4=18, 129/3.0=13, 2308/3228=8, 3248/3.0=8...(16) HZ PHE 92 - HA PHE 392 far 5 71 8 - 3.3-6.9 HE22 GLN 59 - HA PHE 392 far 2 100 3 - 3.8-7.5 H LEU 96 - HA PHE 92 far 0 87 0 - 4.4-5.9 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.7-6.3 H PHE 50 - HA PHE 92 far 0 78 0 - 6.2-8.6 H LEU 96 - HA PHE 392 far 0 87 0 - 6.5-9.2 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 6.6-9.0 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 7 99 8 - 4.3-6.3 QD PHE 50 + HA PHE 392 far 0 99 0 - 6.8-9.6 HD2 HIS 51 + HA PHE 92 far 0 85 0 - 7.3-13.6 Violated in 18 structures by 0.85 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 11 assignments used, quality = 0.96: H ALA 95 + HA PHE 92 OK 96 98 98 100 2.6-4.2 449=92, 2.9/3232=77, 431/435=73, 426/3.0=52...(15) HE21 GLN 59 - HA PHE 392 far 15 100 15 - 3.7-8.3 H ALA 95 - HA PHE 392 far 10 98 10 - 3.6-7.0 HE21 GLN 101 - HA PHE 92 far 2 100 3 - 3.6-7.8 HE21 GLN 64 - HA PHE 92 far 2 60 3 - 4.4-10.8 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 5.8-10.2 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 7.5-10.4 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 7.5-9.5 H PHE 47 - HA PHE 92 far 0 65 0 - 8.2-10.6 H GLY 57 - HA PHE 392 far 0 99 0 - 8.4-12.4 H GLY 57 - HA PHE 92 far 0 99 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 3 out of 8 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 2.6-3.5 3.6=100 H LEU 62 + HA PHE 92 OK 42 90 53 89 4.0-6.1 887/3230=33, 1726/3232=28, 187/5.6=28, 4.4/3228=26...(12) H LEU 62 + HA PHE 392 OK 22 90 45 53 1.9-5.4 4.4/3228=18, 887/8288=10, 186/3.7=10, 4.4/2290=5...(14) H GLN 64 - HA PHE 392 far 2 99 3 - 3.9-7.9 H GLN 64 - HA PHE 92 far 2 99 3 - 4.4-7.8 H LEU 93 - HA PHE 392 far 0 100 0 - 5.9-10.7 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 8.3-16.2 H LEU 45 - HA PHE 92 far 0 71 0 - 9.4-12.4 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 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.4-2.6 3.0=100 H PHE 92 - HA PHE 392 far 0 99 0 - 4.4-8.8 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 7 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.6 2.4=100 QD PHE 92 - HB3 PHE 392 poor 16 99 23 73 3.2-7.9 1149/7.5=19, 129/4.0=15, 3248/1.8=14, 3239/3.0=12...(15) HE22 GLN 59 - HB3 PHE 392 far 7 96 8 - 3.4-7.6 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 5.8-9.2 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.0-7.9 H LEU 96 - HB3 PHE 392 far 0 98 0 - 6.9-9.7 QD PHE 92 - HB3 PHE 47 far 0 63 0 - 8.5-11.0 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 1 out of 15 assignments used, quality = 0.62: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.2-3.0 4.1=100 H ALA 95 - HB3 PHE 92 far 10 68 15 - 4.6-6.6 HE21 GLN 59 - HB3 PHE 392 far 8 78 10 - 3.7-9.1 H ALA 95 - HB3 PHE 392 far 5 68 8 - 4.2-7.9 HE21 GLN 101 - HB3 PHE 92 far 2 85 3 - 4.4-8.7 H PHE 47 - HB3 PHE 347 far 0 62 0 - 6.6-11.6 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 6.6-12.4 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 7.0-12.9 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.3-9.9 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 7.4-11.1 H ALA 95 - HB3 PHE 47 far 0 38 0 - 7.8-10.6 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 8.6-11.8 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 8.6-11.9 H PHE 47 - HB3 PHE 92 far 0 97 0 - 9.3-11.5 H GLY 57 - HB3 PHE 392 far 0 73 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 10 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 1.6-3.5 444/1.8=93, 4.7=91, 419/4.0=59, 440/2.4=57...(19) H LEU 62 + HB3 PHE 92 OK 24 71 40 84 2.6-6.8 ~1852=31, 4.4/3237=28, 187/4.4=27, 186/2.4=24...(10) H LEU 62 - HB3 PHE 392 far 5 71 8 - 3.9-7.9 H GLN 64 - HB3 PHE 392 far 0 90 0 - 5.1-10.6 H LEU 93 - HB3 PHE 392 far 0 97 0 - 5.5-9.2 H GLN 64 - HB3 PHE 92 far 0 90 0 - 5.7-9.0 H GLN 64 - HB3 PHE 347 far 0 54 0 - 5.9-9.0 H GLN 64 - HB3 PHE 47 far 0 54 0 - 6.1-8.3 H LEU 62 - HB3 PHE 47 far 0 40 0 - 9.0-11.7 H LEU 62 - HB3 PHE 347 far 0 40 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.2-2.7 4.0=100 H PHE 92 - HB3 PHE 392 poor 12 99 30 41 3.6-7.4 129/2.5=16, 2317/3237=6, 3.6/685=6, ~3239=6...(8) H PHE 92 - HB3 PHE 47 far 0 63 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 QD PHE 92 + HB2 PHE 392 OK 22 99 28 80 2.9-7.8 1149/1158=37, 129/4.0=15, 147/3238=14, 2.2/154=13...(16) HE22 GLN 59 - HB2 PHE 392 far 7 96 8 - 4.5-8.6 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.3-7.8 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 6.6-9.6 H LEU 96 - HB2 PHE 392 far 0 98 0 - 6.7-9.9 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 6 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.6-2.5 444=95, 3246/1.8=61, 419/429=59, 440/2.4=56...(21) H LEU 62 - HB2 PHE 92 far 11 71 15 - 3.8-6.7 H LEU 62 - HB2 PHE 392 far 4 71 5 - 3.8-8.4 H LEU 93 - HB2 PHE 392 far 0 97 0 - 5.0-10.2 H GLN 64 - HB2 PHE 392 far 0 90 0 - 5.3-10.1 H GLN 64 - HB2 PHE 92 far 0 90 0 - 7.1-10.5 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 2 assignments used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-3.1 4.0=99, 419/444=46, 129/2.4=41, 413/1158=39...(13) H PHE 92 - HB2 PHE 392 far 4 89 5 - 3.8-8.8 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 5 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.1=100 QD2 LEU 93 - HB3 LEU 393 far 5 99 5 - 2.2-9.0 QD1 LEU 89 - HB3 LEU 93 far 2 71 3 - 3.1-9.6 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 5.4-11.0 QD1 LEU 45 - HB3 LEU 93 far 0 60 0 - 7.3-12.6 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 7 assignments used, quality = 0.95: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 1.9-3.2 3.1=100 QB ALA 115 + QD1 LEU 93 OK 30 78 50 77 1.4-4.1 1682/3270=32, 3253/2.1=28, 1687/3296=18, 1684/2.1=13...(10) QB ALA 115 - QD1 LEU 393 poor 8 78 28 39 1.4-5.3 4.9/3287=23, 2.9/3299=15, 1683/3.1=3, ~3293=2 HB3 LEU 93 - QD1 LEU 393 far 0 93 0 - 4.6-11.1 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 5.2-9.7 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 6.2-8.5 HB3 LEU 45 - QD1 LEU 93 far 0 99 0 - 8.0-11.1 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 7 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.1-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 61 78 100 78 1.4-2.5 1687/3289=23, 1682/3266=19, 3320/3318=19, 1688/3290=15...(12) HB3 LEU 93 - QD2 LEU 393 far 5 93 5 - 2.2-9.0 QB ALA 115 - QD2 LEU 393 far 4 78 5 - 2.7-6.9 HG LEU 62 - QD2 LEU 393 far 2 97 3 - 3.1-9.2 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.5-6.9 HB3 LEU 45 - QD2 LEU 93 far 0 99 0 - 9.7-12.2 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 9 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.2 3.1=100 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 3.8-9.4 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 4.4-8.9 QD1 LEU 93 - HB3 LEU 393 far 0 99 0 - 4.6-11.1 HB3 LEU 96 - HB3 LEU 393 far 0 81 0 - 4.7-12.5 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 5.6-10.9 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.1-8.7 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 6.6-11.1 QD2 LEU 68 - HB3 LEU 93 far 0 63 0 - 9.7-15.3 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 16 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 far 7 95 8 - 2.4-8.0 HB3 GLU 113 - HB3 LEU 393 far 6 85 8 - 1.9-10.2 HB3 PRO 112 - HB3 LEU 393 far 3 60 5 - 3.2-9.2 HB3 PRO 112 - HB3 LEU 93 far 2 60 3 - 3.3-9.4 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 4.5-8.8 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 4.8-10.7 HB2 LEU 93 - HB3 LEU 393 far 0 99 0 - 5.1-14.2 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 6.0-13.0 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 6.6-11.5 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 7.8-15.2 HG LEU 122 - HB3 LEU 393 far 0 100 0 - 7.9-14.9 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.0-11.1 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.2-13.4 HB3 GLU 113 - HB3 LEU 93 far 0 85 0 - 8.5-15.1 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 8.7-14.3 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 12 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 393 far 4 71 5 - 3.2-10.5 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 4.5-8.8 HG LEU 93 - HB3 LEU 393 far 0 100 0 - 4.8-13.1 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 5.3-10.6 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 6.0-13.0 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 6.5-12.3 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 6.8-10.0 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.4-12.9 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 7.6-14.5 QB ARG 123 - HB3 LEU 393 far 0 87 0 - 9.4-16.5 HB2 ARG 103 - HB3 LEU 393 far 0 100 0 - 9.5-16.8 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 6 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 4.6-9.4 HB3 LEU 93 - HB2 LEU 393 far 0 100 0 - 5.1-14.2 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 6.0-9.6 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 8.3-11.6 HB3 LEU 45 - HB2 LEU 93 far 0 81 0 - 8.7-12.9 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 5.50 A increased from 4.93 A): 2 out of 2 assignments used, quality = 0.79: QD1 LEU 96 + HB2 LEU 93 OK 72 100 73 100 4.0-6.2 3318/3.1=99, 3261/2.9=91, 3265/3.0=84, 3357/4.0=60...(15) QD1 LEU 96 + HB2 LEU 393 OK 23 100 28 85 4.5-9.7 182/171=57, 165/158=36, 1181/4.2=20, ~3260=11...(8) Violated in 3 structures by 0.04 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.50 A increased from 4.78 A): 2 out of 2 assignments used, quality = 0.86: QD2 LEU 96 + HA LEU 93 OK 82 99 83 100 4.0-6.1 2.1/3261=99, 153/1864=57, ~3357=51, 2.1/3330=43...(11) QD2 LEU 96 + HA LEU 393 OK 23 99 43 54 3.2-7.2 1112/7.0=20, ~3258=13, 3311/7.3=12, 1751/5.4=10...(7) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.93 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + HA LEU 93 OK 97 100 98 100 2.8-4.2 3332=77, 3318/881=69, 3265/389=39, 148/1864=37...(16) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 4.5-8.2 Violated in 3 structures by 0.02 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - QG PRO 375 far 2 75 3 - 4.0-7.9 HG LEU 62 - HG LEU 393 far 0 73 0 - 4.4-10.5 HB3 LEU 93 - HG LEU 393 far 0 100 0 - 4.8-13.1 HG LEU 62 - HG LEU 93 far 0 73 0 - 5.4-9.7 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.0-12.8 HB3 LEU 65 - QG PRO 75 far 0 77 0 - 9.1-12.5 HB3 LEU 45 - HG LEU 93 far 0 81 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 9 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 far 7 87 8 - 1.9-8.1 HG LEU 73 - QG PRO 375 far 5 96 5 - 1.6-7.2 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 3.7-10.0 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.7-7.6 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 5.1-13.0 QD1 LEU 45 - HG LEU 93 far 0 78 0 - 8.2-14.9 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + QG PRO 375 far 2 87 3 - 4.0-7.9 QD1 LEU 86 + QG PRO 375 far 2 63 3 - 3.9-9.7 QD1 LEU 86 + QG PRO 75 far 0 63 0 - 6.7-10.5 QD1 LEU 86 + HG LEU 93 far 0 68 0 - 8.3-12.9 Violated in 20 structures by 3.68 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.32: QD1 LEU 96 + HG LEU 93 OK 32 100 33 100 1.5-6.6 3318/2.1=99, 3261/389=63, 148/3284=39, 3258/3.0=37...(11) QD1 LEU 96 - HG LEU 393 far 7 100 8 - 4.2-10.1 ?HB3 LEU 73 - QG PRO 375 far 7 71 10 - 4.0-7.9 ?HB3 LEU 73 - QG PRO 75 far 5 71 8 - 4.2-6.9 Violated in 19 structures by 1.23 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 4.67 A increased from 3.73 A): 1 out of 14 assignments used, quality = 0.87: HG3 PRO 109 + QD2 LEU 93 OK 87 100 88 100 1.8-4.1 3270/2.1=96, 2.3/3276=83, ~3275=48, 1682/3253=25...(7) HG LEU 89 - QD2 LEU 93 far 8 83 10 - 4.6-9.0 HB2 LEU 62 - QD2 LEU 393 far 2 100 3 - 3.6-8.6 HG3 PRO 109 - QD2 LEU 393 far 0 100 0 - 5.0-11.2 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 5.1-8.0 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 5.9-10.3 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.4-9.2 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 7.0-12.8 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 7.8-12.8 HG3 ARG 123 - QD2 LEU 393 far 0 100 0 - 8.1-13.9 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.2-12.2 HG3 ARG 103 - QD2 LEU 393 far 0 99 0 - 8.7-16.2 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 9.8-14.2 HB2 LEU 86 - QD2 LEU 393 far 0 95 0 - 9.9-13.9 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 15 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 HB3 GLU 113 - QD2 LEU 393 far 14 96 15 - 2.2-7.9 HB3 GLN 101 - QD2 LEU 93 far 6 83 8 - 2.7-6.5 HB2 LEU 93 - QD2 LEU 393 far 5 100 5 - 2.6-10.3 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 4.1-6.6 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.4-6.5 HG LEU 118 - QD2 LEU 393 far 0 100 0 - 4.5-9.2 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 4.7-9.5 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 5.8-10.2 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 5.8-9.9 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.0-9.0 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.2-9.7 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 8.0-12.3 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 8.2-11.3 HB3 GLU 125 - QD2 LEU 93 far 0 100 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 14 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 5 92 5 - 3.0-5.6 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 3.4-8.6 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 3.7-10.0 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 4.5-9.8 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 5.5-9.5 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.3-8.3 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 6.8-10.0 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 8.4-14.0 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 8.5-12.5 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.7-11.1 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.8-14.7 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 10.0-14.0 QB GLU 54 - QD2 LEU 393 far 0 96 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 1 out of 11 assignments used, quality = 0.32: QG GLN 105 + QD2 LEU 93 OK 32 68 48 99 2.7-4.4 3273/2.1=75, 2.3/1231=40, ~1230=35, 4.4/3295=34...(10) HG2 GLN 101 - QD2 LEU 93 poor 18 100 25 72 2.4-5.9 3503/3318=54, 3.5/3291=22, 1174/1180=22 HB2 PRO 58 - QD2 LEU 393 poor 16 85 30 63 2.6-9.3 3.0/3288=51, 3324/3318=9, 156/164=7, 156/3290=6...(6) HB2 PRO 58 - QD2 LEU 93 poor 7 85 28 30 2.4-7.8 156/3290=17, 3324/3318=11, 8260/3289=5 HG2 GLU 114 - QD2 LEU 93 far 2 90 3 - 4.3-8.8 HG2 GLU 114 - QD2 LEU 393 far 0 90 0 - 4.7-9.9 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 7.4-10.5 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 7.4-10.9 HG2 GLN 101 - QD2 LEU 393 far 0 100 0 - 7.9-10.4 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 8.1-14.6 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 9.3-14.1 Violated in 7 structures by 0.06 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 15 assignments used, quality = 0.31: HG3 PRO 109 + QD1 LEU 93 OK 31 100 40 79 2.5-4.6 3266/2.1=39, 2.3/3275=35, ~3276=30, 3681=12...(6) HG3 PRO 109 - QD1 LEU 393 far 5 100 5 - 2.6-8.9 HG LEU 89 - QD1 LEU 93 far 2 83 3 - 3.3-8.5 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 4.6-9.9 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 5.1-12.5 HG3 ARG 123 - QD1 LEU 393 far 0 100 0 - 5.9-12.8 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 6.3-10.9 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 6.6-11.1 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.7-8.9 HG3 ARG 103 - QD1 LEU 393 far 0 99 0 - 7.2-14.4 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 7.4-10.3 HB2 ARG 108 - QD1 LEU 393 far 0 96 0 - 7.7-13.5 HB2 LEU 86 - QD1 LEU 393 far 0 95 0 - 8.3-14.3 HB2 LEU 45 - QD1 LEU 93 far 0 100 0 - 8.9-11.6 HG3 ARG 123 - QD1 LEU 93 far 0 100 0 - 9.5-13.7 Violated in 17 structures by 0.41 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 16 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 99 2.0-3.0 3.1=92, 4.0/3300=23, ~3253=21, ~881=21...(9) HB3 GLU 113 - QD1 LEU 393 far 4 71 5 - 1.7-8.8 HG LEU 118 - QD1 LEU 393 far 2 98 3 - 3.0-7.1 HB VAL 104 - QD1 LEU 93 far 0 78 0 - 3.7-6.7 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 4.0-8.0 HB2 LEU 93 - QD1 LEU 393 far 0 95 0 - 4.4-11.8 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.1-8.0 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 5.2-9.8 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 5.5-10.5 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 5.6-10.8 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.2-9.9 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 7.8-12.4 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.0-10.3 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.4-12.1 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 8.5-13.5 HB3 GLU 125 - QD1 LEU 393 far 0 99 0 - 9.0-15.3 Violated in 1 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 12 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 393 far 5 92 5 - 2.5-8.1 HB2 PRO 109 - QD1 LEU 93 far 5 92 5 - 3.1-6.6 HB2 GLU 113 - QD1 LEU 393 far 2 97 3 - 3.0-9.3 HG LEU 93 - QD1 LEU 393 far 0 98 0 - 5.3-11.7 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 6.7-9.4 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 7.3-10.9 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 7.7-12.5 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.0-11.4 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 8.4-12.5 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 9.5-15.1 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 1 out of 10 assignments used, quality = 0.43: QG GLN 105 + QD1 LEU 93 OK 43 68 65 97 1.7-3.5 3.3/3279=53, 3599=46, 2.3/1230=42, 2.3/3297=33...(9) HG2 GLN 101 - QD1 LEU 93 far 10 100 10 - 2.7-7.4 HB2 PRO 58 - QD1 LEU 393 far 6 85 8 - 3.1-8.8 HG2 GLU 114 - QD1 LEU 393 far 5 90 5 - 2.8-9.3 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 5.1-9.4 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.8-9.3 HG2 GLN 101 - QD1 LEU 393 far 0 100 0 - 6.1-11.4 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 7.3-12.1 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 7.9-11.6 HG3 GLU 60 - QD1 LEU 393 far 0 83 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 95 + HA LEU 93 far 2 100 3 - 4.6-5.7 QB ALA 95 + HA LEU 393 far 0 100 0 - 5.5-8.6 QG ARG 48 + HA LEU 93 far 0 100 0 - 6.0-11.2 QG ARG 66 + HA LEU 393 far 0 73 0 - 9.5-15.1 HG LEU 45 + HA LEU 93 far 0 100 0 - 9.8-15.8 Violated in 20 structures by 0.52 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.84 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.78: HD3 PRO 109 + QD1 LEU 93 OK 78 87 90 100 3.4-4.8 2.3/3270=96, 3276/2.1=87, ~3266=53, 5.6/1257=9...(6) HD3 PRO 109 - QD1 LEU 393 far 4 87 5 - 4.5-10.7 Violated in 0 structures by 0.00 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.26: HD3 PRO 109 + QD2 LEU 93 OK 26 71 40 93 3.4-5.2 2.3/3266=58, 3275/2.1=55, ~3270=51, 5.6/1258=14...(6) HD3 PRO 109 - QD2 LEU 393 far 0 71 0 - 7.1-12.8 Violated in 12 structures by 0.23 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.50 A increased from 5.10 A): 1 out of 8 assignments used, quality = 0.35: HA PHE 92 + HB2 LEU 93 OK 35 63 58 97 4.6-6.2 6.1=73, 6.4/3271=52, 6.8/1176=38, 1716/8.1=30...(7) HA GLU 90 - HB2 LEU 93 lone 2 89 35 6 4.4-6.9 8.4/144=5 HB3 SER 111 - HB2 LEU 393 far 0 65 0 - 6.4-11.5 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 6.9-12.9 HA PHE 92 - HB2 LEU 393 far 0 63 0 - 7.0-12.0 HA GLU 90 - HB2 LEU 393 far 0 89 0 - 8.1-15.3 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.6-11.9 HA ILE 100 - HB2 LEU 393 far 0 97 0 - 9.6-14.7 Violated in 20 structures by 0.55 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 4.69 A increased from 3.75 A): 3 out of 17 assignments used, quality = 0.89: HA ALA 115 + QD2 LEU 93 OK 65 76 95 90 2.3-4.6 2.1/3253=39, 3887/3266=37, 3.0/3293=32, ~1684=18...(10) HA GLN 105 + QD2 LEU 93 OK 51 93 55 100 2.8-4.8 3279/2.1=81, 3.0/3295=63, ~3599=50, ~3273=46...(9) HA PRO 112 + QD2 LEU 93 OK 35 83 70 61 2.0-5.5 111/3290=25, 3804/3293=21, 108/3289=21, 3742/3253=13...(6) HA GLN 59 - QD2 LEU 393 poor 16 100 33 49 3.8-8.6 7.2/3288=26, 4.9/3269=11, 111/164=8, 108/149=5...(8) HA LEU 89 - QD2 LEU 93 poor 12 73 28 61 4.1-6.7 1386/6.7=31, 3192/149=27, 2935/7.5=22 HA GLN 91 - QD2 LEU 393 far 12 97 13 - 4.1-7.2 HA ALA 115 - QD2 LEU 393 far 6 76 8 - 3.0-8.4 HA PRO 112 - QD2 LEU 393 far 4 83 5 - 3.3-8.6 HA GLN 59 - QD2 LEU 93 far 2 100 3 - 4.9-7.8 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.3-6.9 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 5.8-7.7 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 6.8-10.9 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 7.2-9.9 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.0-10.2 QA GLY 127 - QD2 LEU 393 far 0 99 0 - 8.5-17.7 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 8.7-17.3 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 18 assignments used, quality = 0.44: HA GLN 105 + QD1 LEU 93 OK 44 100 50 88 2.0-4.0 3.3/3273=52, 3.0/3301=31, ~3295=26, 5.4/1230=22...(7) HA PRO 112 - QD1 LEU 393 far 7 99 8 - 2.4-8.3 HB3 SER 111 - QD1 LEU 393 far 4 81 5 - 3.9-11.1 HA PRO 112 - QD1 LEU 93 far 0 99 0 - 4.1-7.0 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 4.3-6.9 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 4.5-7.1 HA GLN 91 - QD1 LEU 393 far 0 100 0 - 4.9-8.5 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.5-7.3 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 5.5-8.9 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 5.7-9.4 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 5.9-9.2 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 7.0-11.8 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 7.3-10.5 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.4-10.3 QA GLY 127 - QD1 LEU 393 far 0 100 0 - 7.7-17.3 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 8.6-12.6 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 9.0-18.8 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.5-11.9 Violated in 5 structures by 0.03 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 8 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.8-4.3 1176=89, 1178/1.8=77, 422/4.0=64, 1180/3.1=55...(18) H ALA 117 - HB2 LEU 393 poor 16 95 38 45 2.9-6.1 3298/3.1=11, 1293=10, 3292/3.1=7, 3283/1.8=6...(9) H GLY 94 - HB2 LEU 393 far 0 100 0 - 5.9-12.2 H GLU 90 - HB2 LEU 93 far 0 68 0 - 6.0-8.9 H ALA 61 - HB2 LEU 393 far 0 90 0 - 7.0-11.8 H ALA 117 - HB2 LEU 93 far 0 95 0 - 7.0-11.6 H GLU 90 - HB2 LEU 393 far 0 68 0 - 8.6-13.6 H ALA 61 - HB2 LEU 93 far 0 90 0 - 9.1-12.3 Violated in 1 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.6 4.0=100 H LEU 62 - HB2 LEU 393 far 0 93 0 - 5.1-10.1 H LEU 93 - HB2 LEU 393 far 0 100 0 - 5.1-13.0 H LEU 62 - HB2 LEU 93 far 0 93 0 - 7.9-11.0 H GLN 64 - HB2 LEU 393 far 0 100 0 - 8.8-13.2 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 6 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.6 765=98, 767/3.1=61, 3285/3.0=48, 3300/3.1=45...(16) H LEU 62 - HB3 LEU 393 far 0 78 0 - 4.3-9.8 H LEU 93 - HB3 LEU 393 far 0 99 0 - 4.9-11.7 H GLN 64 - HB3 LEU 393 far 0 95 0 - 7.6-12.8 H LEU 62 - HB3 LEU 93 far 0 78 0 - 7.9-11.4 H GLN 64 - HB3 LEU 93 far 0 95 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.56 A increased from 4.30 A): 1 out of 7 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.5-4.5 1178=97, 1176/1.8=84, 438/765=72, 1180/3.1=59...(14) H ALA 117 - HB3 LEU 393 poor 10 81 38 32 2.3-7.3 3298/3.1=12, 3280/1.8=11, 3292/3.1=7, 1866/2.9=5 H GLY 94 - HB3 LEU 393 far 0 99 0 - 5.4-11.8 H ALA 117 - HB3 LEU 93 far 0 81 0 - 6.3-11.9 H ALA 61 - HB3 LEU 393 far 0 99 0 - 6.4-11.6 H ARG 123 - HB3 LEU 393 far 0 76 0 - 9.2-17.0 H ALA 61 - HB3 LEU 93 far 0 99 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.17 A increased from 4.60 A): 1 out of 6 assignments used, quality = 0.79: QD PHE 92 + HG LEU 93 OK 79 83 95 100 2.3-5.9 3289/2.1=90, 3296/2.1=75, ~164=72, 1864/389=67...(15) HE22 GLN 59 - HG LEU 393 far 9 73 13 - 1.7-9.4 H LEU 96 - HG LEU 93 far 7 100 8 - 3.7-9.4 QD PHE 92 - HG LEU 393 far 6 83 8 - 4.7-9.3 HE22 GLN 59 - HG LEU 93 far 2 73 3 - 4.9-11.7 H LEU 96 - HG LEU 393 far 0 100 0 - 7.0-13.0 Violated in 3 structures by 0.05 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.42 A increased from 3.72 A): 1 out of 5 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 1.9-4.5 767/2.1=90, 765/3.0=76, 2.9/389=74, 3300/2.1=71...(16) H LEU 62 - HG LEU 393 far 0 78 0 - 6.4-11.7 H LEU 93 - HG LEU 393 far 0 99 0 - 7.2-13.2 H LEU 62 - HG LEU 93 far 0 78 0 - 7.4-11.6 H GLN 64 - HG LEU 393 far 0 95 0 - 9.6-15.1 Violated in 1 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.99 A increased from 4.70 A): 3 out of 7 assignments used, quality = 0.96: H VAL 77 + QG PRO 75 OK 88 90 100 98 2.4-5.0 294/4.8=62, 304/2.2=53, 1017/5.9=42, 7.1=34...(8) H GLY 94 + HG LEU 93 OK 46 73 63 100 4.5-5.9 3.6/389=76, 5.5=76, 1180/2.1=63, 1176/3.0=62...(12) H VAL 77 + QG PRO 375 OK 37 90 50 81 3.3-4.9 4.0/1731=75, 2763/3146=18, 304/2.2=7 H GLY 94 - HG LEU 393 far 0 73 0 - 5.6-11.5 H ALA 61 - HG LEU 393 far 0 95 0 - 6.8-12.9 H ALA 61 - HG LEU 93 far 0 95 0 - 8.8-13.1 H ARG 123 - HG LEU 393 far 0 95 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 1 out of 9 assignments used, quality = 0.21: HA GLU 114 + QD1 LEU 393 OK 21 92 43 54 1.8-6.9 ~1280=30, 3.6/3299=23, 577/3298=6, 2.5/3880=4...(6) HA ALA 102 - QD1 LEU 93 far 6 57 10 - 3.4-7.3 HD2 PRO 58 - QD1 LEU 393 far 2 97 3 - 4.3-10.9 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 6.1-9.7 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 7.0-11.7 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 8.8-12.9 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 9.0-14.2 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 9.1-14.1 HA ALA 102 - QD1 LEU 393 far 0 57 0 - 9.8-13.7 Violated in 3 structures by 0.38 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 114 - QD2 LEU 393 poor 20 100 20 - 2.7-7.1 HD2 PRO 58 - QD2 LEU 393 lone 5 100 25 20 3.7-10.6 3.0/3269=16, 7.2/3278=2, 846/3291=2 HA GLU 114 - QD2 LEU 93 far 2 100 3 - 4.1-7.9 HD2 PRO 58 - QD2 LEU 93 far 2 100 3 - 4.7-9.8 HA LEU 96 - QD2 LEU 93 far 0 83 0 - 5.0-8.1 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 7.0-11.3 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 7.9-11.4 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 8.7-12.9 HA TYR 52 - QD2 LEU 93 far 0 92 0 - 8.8-12.3 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 8.9-15.0 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 9.3-11.4 Violated in 3 structures by 0.07 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 93 OK 95 96 100 100 1.7-3.9 149=70, 148/3318=56, 1864/881=46, 2.2/164=44...(16) HE22 GLN 59 - QD2 LEU 93 far 11 90 13 - 3.5-8.8 HE22 GLN 59 - QD2 LEU 393 lone 3 90 35 11 2.8-6.7 1.7/3291=5, 5.5/3278=2, 8260/3269=2, 1864/391=1 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 4.3-8.9 H LEU 96 - QD2 LEU 93 far 0 100 0 - 4.6-6.7 H LEU 96 - QD2 LEU 393 far 0 100 0 - 6.1-9.2 Violated in 0 structures by 0.00 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.98: QE PHE 92 + QD2 LEU 93 OK 97 100 98 100 1.5-4.5 2.2/3289=80, 165/3318=68, 164=60, ~3296=40...(14) QE PHE 92 + QD2 LEU 393 OK 33 100 43 77 3.2-7.9 ~171=40, 158/3.1=39, 112/3.7=7, 156/3269=7...(12) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.9-10.0 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 12 assignments used, quality = 0.81: HE21 GLN 101 + QD2 LEU 93 OK 72 92 88 90 2.2-3.9 1201/3318=49, 455/3.9=40, 1199/3.1=28, 3.5/3269=20...(8) H ALA 95 + QD2 LEU 93 OK 31 78 40 99 4.5-6.8 431/1180=62, 6.6/881=45, 7.0/3318=40, 3241/6.4=35...(13) HE21 GLN 59 - QD2 LEU 393 poor 14 87 38 43 1.9-7.5 846/3288=24, 439/767=7, 3355/3318=6, 8.9/3269=5...(7) H ALA 95 - QD2 LEU 393 far 2 78 3 - 4.7-8.1 HE21 GLN 59 - QD2 LEU 93 lone 1 87 33 4 3.8-10.3 3355/3318=3 HE21 GLN 101 - QD2 LEU 393 far 0 92 0 - 6.1-9.0 H GLY 57 - QD2 LEU 393 far 0 83 0 - 7.4-14.3 HE21 GLN 64 - QD2 LEU 93 far 0 90 0 - 7.7-13.4 H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.1-10.1 H LEU 122 - QD2 LEU 393 far 0 98 0 - 8.1-11.9 H GLY 57 - QD2 LEU 93 far 0 83 0 - 8.4-13.2 HE21 GLN 64 - QD2 LEU 393 far 0 90 0 - 9.6-14.5 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 8 assignments used, quality = 0.92: H GLY 94 + QD2 LEU 93 OK 92 99 93 100 3.7-4.9 1180=96, 3.6/881=81, 1176/3.1=70, 438/3294=70...(16) H ALA 117 - QD2 LEU 393 poor 13 81 45 36 1.4-5.4 3298/2.1=15, 3280/3.1=9, 3283/3.1=6, 1866/391=5...(7) H ALA 117 - QD2 LEU 93 far 6 81 8 - 3.2-7.2 H GLY 94 - QD2 LEU 393 far 5 99 5 - 2.5-7.6 H ALA 61 - QD2 LEU 393 far 0 99 0 - 6.1-11.4 H ALA 61 - QD2 LEU 93 far 0 99 0 - 6.9-10.1 H ARG 123 - QD2 LEU 393 far 0 76 0 - 8.6-13.5 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.8-11.8 Violated in 2 structures by 0.01 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 5.29 A increased from 4.70 A): 2 out of 8 assignments used, quality = 0.94: H ALA 115 + QD2 LEU 93 OK 89 97 98 95 1.2-5.1 3698/3266=49, 2.9/3253=39, 3299/2.1=36, 3.0/3278=28...(11) H VAL 104 + QD2 LEU 93 OK 46 99 50 93 4.1-6.1 637/3295=72, 3356/3318=65, 7.3/3269=15, 6.5/3278=12 H ALA 115 - QD2 LEU 393 poor 19 97 35 56 1.3-7.0 3299/2.1=44, ~1683=5, ~1683=5, ~3252=4...(6) H GLY 121 - QD2 LEU 393 far 0 99 0 - 6.2-10.0 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.1-9.9 H GLY 128 - QD2 LEU 93 far 0 87 0 - 8.8-19.0 H GLY 128 - QD2 LEU 393 far 0 87 0 - 8.8-20.5 H VAL 104 - QD2 LEU 393 far 0 99 0 - 8.9-13.3 Violated in 0 structures by 0.00 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.5-3.5 767=85, 2.9/881=74, 765/3.1=65, 3300/2.1=62...(19) H LEU 62 - QD2 LEU 393 far 0 93 0 - 4.9-10.2 H LEU 93 - QD2 LEU 393 far 0 100 0 - 5.2-10.0 H LEU 62 - QD2 LEU 93 far 0 93 0 - 5.8-8.7 H GLN 64 - QD2 LEU 393 far 0 100 0 - 7.8-12.6 H GLN 64 - QD2 LEU 93 far 0 100 0 - 8.2-11.8 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 9.8-17.5 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 1 out of 4 assignments used, quality = 0.55: H GLN 105 + QD2 LEU 93 OK 55 98 58 98 2.8-5.3 1220/3318=65, ~3279=54, 3301/2.1=48, 6.5/1231=29...(8) H GLU 60 - QD2 LEU 393 far 0 97 0 - 5.8-11.1 H GLU 60 - QD2 LEU 93 far 0 97 0 - 7.2-10.6 H GLN 105 - QD2 LEU 393 far 0 98 0 - 9.3-13.6 Violated in 4 structures by 0.04 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.16 A increased from 4.86 A): 1 out of 6 assignments used, quality = 0.88: QD PHE 92 + QD1 LEU 93 OK 88 96 93 100 2.1-5.6 149/2.1=95, 3284/2.1=75, ~164=72, 1864/3.9=67...(16) H LEU 96 - QD1 LEU 93 far 7 100 8 - 4.7-8.6 QD PHE 92 - QD1 LEU 393 far 7 96 8 - 4.6-7.4 HE22 GLN 59 - QD1 LEU 393 far 7 90 8 - 3.2-9.0 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 5.6-9.8 H LEU 96 - QD1 LEU 393 far 0 100 0 - 6.7-10.5 Violated in 3 structures by 0.05 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.50 A increased from 5.24 A): 1 out of 3 assignments used, quality = 0.97: HE21 GLN 105 + QD1 LEU 93 OK 97 99 98 100 2.0-5.3 2.3/3273=99, 1224=88, 1.7/1230=85, 1342/2.1=78...(8) QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.9-9.7 HE21 GLN 105 - QD1 LEU 393 far 0 99 0 - 8.1-13.2 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.50 A increased from 4.62 A): 2 out of 8 assignments used, quality = 1.00: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.1-5.5 5.0=100 H ALA 117 + QD1 LEU 393 OK 35 81 50 86 1.3-4.4 577/3287=55, 1290/3599=41, 7.7/3299=17, 3280/3.1=12...(9) H ALA 117 - QD1 LEU 93 far 4 81 5 - 5.2-9.7 H GLY 94 - QD1 LEU 393 far 2 99 3 - 4.6-10.0 H ARG 123 - QD1 LEU 393 far 0 76 0 - 6.2-12.0 H ALA 61 - QD1 LEU 393 far 0 99 0 - 7.6-11.3 H ALA 61 - QD1 LEU 93 far 0 99 0 - 9.2-11.6 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 2 out of 9 assignments used, quality = 0.55: H ALA 115 + QD1 LEU 393 OK 36 100 43 85 1.1-6.3 3.6/3287=74, 1286=9, 3293/2.1=8, 7.7/3298=6...(11) H ALA 115 + QD1 LEU 93 OK 30 100 33 91 3.1-6.8 3698/3270=41, 3293/2.1=40, ~3253=26, 2.9/3252=22...(11) H VAL 104 - QD1 LEU 93 far 14 90 15 - 4.4-7.2 H GLY 121 - QD1 LEU 393 far 7 90 8 - 4.3-8.8 H VAL 104 - QD1 LEU 393 far 0 90 0 - 7.1-11.4 H GLY 128 - QD1 LEU 393 far 0 97 0 - 8.0-20.5 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.7-12.1 H GLY 128 - QD1 LEU 93 far 0 97 0 - 8.8-21.0 H GLU 41 - QD1 LEU 93 far 0 95 0 - 9.9-14.6 Violated in 2 structures by 0.05 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.43 A increased from 4.17 A): 1 out of 8 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 93 OK 97 100 98 100 1.8-4.6 767/2.1=92, 766=91, 765/3.1=75, 2718/2.1=74...(20) H LEU 93 - QD1 LEU 393 far 0 100 0 - 6.1-10.9 H LEU 62 - QD1 LEU 393 far 0 93 0 - 6.2-10.0 H LEU 62 - QD1 LEU 93 far 0 93 0 - 7.9-10.2 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.0-13.1 H LEU 45 - QD1 LEU 93 far 0 76 0 - 9.1-12.0 H GLN 64 - QD1 LEU 393 far 0 100 0 - 9.3-12.9 HE1 HIS 51 - QD1 LEU 93 far 0 73 0 - 9.8-18.7 Violated in 2 structures by 0.01 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.58: H GLN 105 + QD1 LEU 93 OK 58 71 83 100 3.1-5.5 3.0/3279=95, 4.4/3273=77, 3295/2.1=73, 6.5/3297=39...(7) H GLN 105 - QD1 LEU 393 far 0 71 0 - 7.6-11.9 H GLU 60 - QD1 LEU 393 far 0 68 0 - 7.7-11.5 H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.6-12.7 Violated in 2 structures by 0.00 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.33: HE22 GLN 101 + HA2 GLY 394 OK 33 99 43 79 2.7-7.0 ~455=34, 456/1.8=31, 456=25, ~3307=17...(9) HE22 GLN 101 - HA2 GLY 94 far 2 99 3 - 4.8-6.1 HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 5.2-8.6 HE22 GLN 105 - HA2 GLY 394 far 0 71 0 - 6.0-12.8 Violated in 5 structures by 0.19 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 10 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.4-3.3 3.4=100 H ALA 95 - HA2 GLY 394 far 14 93 15 - 3.5-9.2 HE21 GLN 101 - HA2 GLY 394 far 7 99 8 - 2.9-6.1 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 4.4-11.3 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 4.8-12.1 HE21 GLN 101 - HA2 GLY 94 far 0 99 0 - 5.2-6.8 HE21 GLN 64 - HA2 GLY 394 far 0 73 0 - 6.5-12.4 H PHE 47 - HA2 GLY 94 far 0 78 0 - 7.7-10.8 H GLY 57 - HA2 GLY 394 far 0 96 0 - 7.8-12.8 HE21 GLN 59 - HA2 GLY 94 far 0 97 0 - 8.8-12.1 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 6 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.6 2.9=100 H GLY 94 - HA2 GLY 394 far 7 99 8 - 2.4-8.3 H ALA 61 - HA2 GLY 394 far 0 99 0 - 4.1-7.9 H ALA 117 - HA2 GLY 394 far 0 81 0 - 5.1-9.4 H ALA 61 - HA2 GLY 94 far 0 99 0 - 8.3-10.2 H ALA 117 - HA2 GLY 94 far 0 81 0 - 8.9-13.6 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 8 assignments used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 5.0-5.5 422/2.9=98, 5.9=79, 765/5.9=57, 767/6.2=54...(16) H LEU 62 - HA2 GLY 394 poor 11 78 40 35 3.0-6.7 1726/5.0=21, 186/8.3=5, 1863/3220=4, 3242/8.0=4...(6) H LEU 93 - HA2 GLY 394 poor 10 99 43 25 2.9-7.2 3357/3332=8, 4.6/107=5, 440/8.3=5, 6.4/112=4...(6) HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 6.1-15.8 H GLN 64 - HA2 GLY 394 far 0 95 0 - 6.1-10.8 H GLN 64 - HA2 GLY 94 far 0 95 0 - 7.3-11.9 H LEU 62 - HA2 GLY 94 far 0 78 0 - 8.1-10.4 HE1 HIS 51 - HA2 GLY 394 far 0 90 0 - 9.7-18.9 Violated in 1 structures by 0.01 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 5.47 A increased from 4.61 A): 2 out of 4 assignments used, quality = 0.86: HE22 GLN 101 + HA3 GLY 94 OK 78 99 100 78 3.5-5.4 456/5.3=25, 433/2.9=24, 447/3.4=23, 1209/8.4=17...(9) HE22 GLN 101 + HA3 GLY 394 OK 36 99 45 81 1.5-7.7 1.7/455=42, 456=30, 456/1.8=27, 433/3.0=14...(10) HE22 GLN 105 - HA3 GLY 94 poor 17 71 35 69 4.0-7.4 521/5.3=34, 1230/6.2=32, 1231/6.2=29 HE22 GLN 105 - HA3 GLY 394 far 2 71 3 - 5.3-13.2 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 11 assignments used, quality = 0.95: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.3-3.6 3.4=100 HE21 GLN 101 + HA3 GLY 394 OK 30 99 38 81 1.5-6.1 455=42, ~3302=41, 1.7/456=23, ~456=14...(7) HE21 GLN 101 - HA3 GLY 94 far 5 99 5 - 3.8-6.3 H ALA 95 - HA3 GLY 394 far 0 93 0 - 4.3-10.3 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 4.4-11.5 HE21 GLN 64 - HA3 GLY 94 far 0 73 0 - 6.2-12.8 H GLY 57 - HA3 GLY 394 far 0 96 0 - 7.4-13.1 HE21 GLN 64 - HA3 GLY 394 far 0 73 0 - 8.1-13.6 HE21 GLN 59 - HA3 GLY 94 far 0 97 0 - 8.1-12.5 H PHE 47 - HA3 GLY 94 far 0 78 0 - 9.1-12.4 H LEU 122 - HA3 GLY 394 far 0 89 0 - 9.5-11.9 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 6 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.7-3.0 2.9=100 H GLY 94 - HA3 GLY 394 far 5 93 5 - 3.3-9.3 H ALA 117 - HA3 GLY 394 far 3 60 5 - 3.4-8.5 H ALA 61 - HA3 GLY 394 far 0 100 0 - 5.2-8.8 H ALA 117 - HA3 GLY 94 far 0 60 0 - 8.0-13.8 H ALA 61 - HA3 GLY 94 far 0 100 0 - 9.0-10.8 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 8 assignments used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 5.1-5.7 422/2.9=98, 5.9=79, 765/5.9=57, 767/6.2=54...(15) H LEU 62 - HA3 GLY 394 far 12 78 15 - 4.3-8.0 H LEU 93 - HA3 GLY 394 poor 10 99 40 26 4.0-7.9 439/455=8, 4.6/107=7, 6.4/112=6, 440/8.3=5 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 6.5-16.2 H GLN 64 - HA3 GLY 394 far 0 95 0 - 7.8-12.2 H LEU 62 - HA3 GLY 94 far 0 78 0 - 8.6-10.6 H GLN 64 - HA3 GLY 94 far 0 95 0 - 8.8-12.6 HE1 HIS 51 - HA3 GLY 394 far 0 90 0 - 9.9-19.9 Violated in 3 structures by 0.02 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 4.18 A increased from 3.71 A): 3 out of 10 assignments used, quality = 0.77: QB ALA 61 + QB ALA 95 OK 54 65 95 86 1.2-1.7 1598/1712=33, 3.6/1726=28, 1666/278=25, 1597/1711=24...(12) HG LEU 96 + QB ALA 95 OK 36 99 43 86 2.5-5.9 1185/3.6=43, 2.1/3311=32, 6.8=24, ~1113=19...(11) QB ALA 61 + QB ALA 395 OK 24 65 50 73 1.3-3.0 8146/160=30, 6.3/8172=25, 1602/2059=18, 3.6/1726=16...(9) HG LEU 96 - QB ALA 395 far 12 99 13 - 3.2-6.6 HG2 GLN 91 - QB ALA 395 far 9 63 15 - 2.8-8.5 HG2 GLN 91 - QB ALA 95 far 8 63 13 - 4.0-6.0 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.0-9.4 QB ARG 66 - QB ALA 395 far 0 100 0 - 7.3-10.2 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 9.0-11.9 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 5.11 A increased from 4.31 A): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + QB ALA 95 OK 87 100 88 100 2.4-4.9 5.7=73, 8179/2059=63, 1749/1713=50, 3349/160=50...(27) QD2 LEU 96 + QB ALA 395 OK 50 100 50 99 1.8-4.5 1749/2059=66, 8183/246=47, 8179/2059=41, 1112/2.9=41...(23) Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.3-3.3 3.7=100 QD2 LEU 96 + HA LEU 396 OK 35 99 43 83 2.9-5.1 8180=22, 908/2.8=15, 1189/3.0=15, 910/2.8=14...(19) Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 4.7-7.7 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 - 3.5-5.8 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 4 out of 10 assignments used, quality = 0.86: HG3 GLN 101 + HB3 LEU 96 OK 50 100 50 100 1.6-6.1 4092/3.1=65, ~3503=49, 3.8/3335=43, ~3337=42...(29) HB2 GLN 101 + HB3 LEU 96 OK 49 98 50 100 2.2-6.5 3506/3317=62, 3.0/3335=48, ~3509=43, ~3513=43...(32) HB3 PRO 58 + HB3 LEU 396 OK 29 65 48 93 2.6-5.4 3.0/8242=67, ~3337=15, ~3341=12, 1.8/3333=12...(20) HB3 PRO 58 + HB3 LEU 96 OK 23 65 50 70 0.7-6.1 1.8/3333=19, 1747/3.1=18, 232/237=13, 2141/8242=11...(12) HG3 GLN 101 - HB3 LEU 396 far 5 100 5 - 4.2-9.1 HB3 PRO 97 - HB3 LEU 396 far 5 95 5 - 4.7-8.5 HB2 GLN 101 - HB3 LEU 396 far 2 98 3 - 4.8-9.4 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.4-6.8 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 7.5-9.3 QB GLU 99 - HB3 LEU 396 far 0 100 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 3.03 A increased from 2.85 A): 1 out of 12 assignments used, quality = 0.98: HB3 LEU 96 + QD1 LEU 96 OK 98 100 100 98 1.9-3.0 3.1=93, 4.8/3325=17, 3335/3331=15, 3.8/1188=15...(13) QD1 LEU 93 - QD1 LEU 96 far 11 85 13 - 1.8-5.9 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 3.4-5.2 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 3.5-7.3 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 4.1-7.4 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 4.5-5.6 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 4.7-7.4 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.2-6.9 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.0-9.2 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 6.4-7.8 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 6.5-8.5 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 8.6-11.1 Violated in 4 structures by 0.01 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 4 assignments used, quality = 0.30: QD2 LEU 93 + QD1 LEU 96 OK 30 100 35 87 1.8-4.2 881/3261=32, 2.1/3265=29, 149/148=27, 164/165=20...(13) QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 5.0-9.1 QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 6.5-10.3 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 6.9-12.3 Violated in 19 structures by 0.77 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 1.4-2.9 3951=99, 1744/2.1=63, 3952/2.1=63, 2.1/1754=56...(14) QG1 VAL 119 - QD1 LEU 396 far 0 100 0 - 4.0-5.9 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.1-11.0 Violated in 2 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.62 A increased from 4.10 A): 2 out of 6 assignments used, quality = 0.97: QB ALA 115 + QD1 LEU 96 OK 95 98 98 100 2.4-4.4 1679=79, 1687/148=67, 1688/165=63, 178/182=48...(15) HB3 LEU 93 + QD1 LEU 96 OK 28 65 43 100 3.4-6.4 3.1/3318=88, 2.9/3261=77, 3.0/3265=65, 1.8/3258=43...(14) HB3 LEU 93 - QD1 LEU 396 far 11 65 18 - 3.3-9.2 QB ALA 115 - QD1 LEU 396 far 0 98 0 - 5.0-6.7 HG LEU 62 - QD1 LEU 96 far 0 100 0 - 6.1-8.9 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 6.4-10.0 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 12 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.9 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 36 63 58 99 1.5-3.5 2.9/3463=40, ~3472=39, 1.8/3470=32, 3468=28...(23) HB2 LEU 96 - QD1 LEU 396 far 10 100 10 - 3.4-6.9 QB ALA 117 - QD1 LEU 396 poor 9 65 35 39 1.9-5.9 4.5/8140=37, 5.8/3358=3 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 5.1-7.5 HG12 ILE 100 - QD1 LEU 396 far 0 63 0 - 6.1-8.6 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.8-9.6 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 7.4-10.6 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 7.4-10.1 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 7.6-10.3 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 9.3-12.0 QG ARG 108 - QD1 LEU 396 far 0 81 0 - 9.9-14.5 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 11 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 7 92 8 - 2.9-5.9 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 4.7-7.7 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.5-9.0 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 5.8-8.7 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.2-9.1 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 7.8-11.0 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 8.9-11.4 HB2 ARG 124 - QD1 LEU 396 far 0 85 0 - 9.4-14.8 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 9.9-13.0 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 3 out of 12 assignments used, quality = 0.99: HG3 GLN 101 + QD1 LEU 96 OK 95 100 95 100 1.3-3.4 1.8/3503=62, 4092=54, 4089/3331=47, 3.0/3506=42...(31) HB2 GLN 101 + QD1 LEU 96 OK 81 98 83 100 1.5-3.9 3.0/3331=57, 3506=51, 3.0/3503=48, 1.8/3513=48...(35) HB3 PRO 58 + QD1 LEU 396 OK 21 65 38 84 2.5-5.4 2138/8140=35, ~8242=21, 1.8/3324=10, 3.0/927=10...(22) HB3 PRO 58 - QD1 LEU 96 poor 15 65 23 - 2.8-5.1 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 4.0-7.2 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 5.3-7.8 HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 5.3-9.1 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 5.7-6.6 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 5.7-7.7 HB2 GLU 125 - QD1 LEU 396 far 0 97 0 - 8.6-16.4 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 8.8-10.9 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 3 out of 10 assignments used, quality = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.3-3.4 3503=92, 8138/8140=70, 1.8/4092=65, 3.8/3331=58...(32) HB2 PRO 58 + QD1 LEU 96 OK 34 71 50 95 2.7-5.1 8262/8140=37, 2131/1754=33, 168/182=31, ~8178=26...(17) HB2 PRO 58 + QD1 LEU 396 OK 27 71 43 89 2.4-5.8 2132/8140=30, ~8242=28, 3337/3.1=14, 3.0/927=13...(23) HG2 GLN 101 - QD1 LEU 396 far 10 99 10 - 3.6-7.1 QG GLU 99 - QD1 LEU 96 far 1 57 3 - 4.5-6.1 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 7.4-11.1 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 7.5-10.0 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 8.0-11.1 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 8.1-10.8 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 2.7-4.1 4.8=97, 3327/2.1=91, 4.8/3317=65, ~1748=55...(23) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.2-8.1 HB2 PHE 50 - QD1 LEU 96 far 0 68 0 - 5.2-12.1 HD3 PRO 97 - QD1 LEU 396 far 0 100 0 - 6.2-8.5 QD ARG 103 - QD1 LEU 396 far 0 97 0 - 7.3-12.8 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.0-12.9 QD ARG 124 - QD1 LEU 396 far 0 96 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 3 out of 12 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.3-3.1 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 59 63 95 100 1.6-4.1 2.1/3472=78, 2.9/3464=41, 1.8/3471=36, 3468/2.1=32...(22) HB2 LEU 96 + QD2 LEU 396 OK 36 100 45 81 1.8-5.5 910=20, 1.8/908=19, 3.0/8180=15, 3.8/1189=13...(19) QB ALA 117 - QD2 LEU 396 far 2 65 3 - 3.7-8.1 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 5.3-8.0 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 5.4-8.0 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 5.6-9.2 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 6.1-10.1 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 7.0-10.0 QG ARG 108 - QD2 LEU 396 far 0 81 0 - 8.9-14.6 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 9.6-12.4 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 9.6-12.1 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 7 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.0-4.2 3414=89, 2728/3472=63, 2.3/1748=59, 3325/2.1=53...(23) HD3 PRO 97 - QD2 LEU 396 far 2 100 3 - 4.3-6.9 QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.2-8.9 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 6.4-11.3 QD ARG 103 - QD2 LEU 396 far 0 97 0 - 8.7-12.1 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.5-13.6 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 9.6-12.5 Violated in 6 structures by 0.03 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.99: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.2-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 76 83 93 100 1.9-4.6 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3470=42...(13) HB2 LEU 96 - HG LEU 396 far 7 95 8 - 4.2-9.0 HG12 ILE 100 - HG LEU 396 far 0 83 0 - 5.8-9.3 QB ALA 63 - HG LEU 96 far 0 99 0 - 7.4-11.6 QB ALA 63 - HG LEU 396 far 0 99 0 - 8.1-12.9 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QD1 LEU 93 - HG LEU 96 far 10 97 10 - 3.5-7.5 QG2 ILE 100 - HG LEU 96 far 6 73 8 - 4.4-6.5 QG2 ILE 100 - HG LEU 396 far 2 73 3 - 4.5-8.9 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 4.7-8.3 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 5.8-9.7 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.6-8.6 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 7.2-12.0 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 7.2-10.1 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 7.5-11.0 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.9-10.9 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 2 out of 8 assignments used, quality = 0.45: HA LEU 93 + HG LEU 96 OK 30 98 33 95 3.1-5.7 3261/2.1=78, 3260/2.1=35, ~3357=29, ~3258=22...(10) HA2 GLY 94 + HG LEU 396 OK 21 100 30 71 2.2-7.3 461/4.6=22, ~1112=17, 3332/2.1=14, ~1181=10...(13) HA3 GLY 94 - HG LEU 396 poor 16 65 38 63 1.5-7.8 461/4.6=23, ~1112=17, ~1181=10, ~3332=10...(10) HA3 GLY 94 - HG LEU 96 far 2 65 3 - 4.5-7.4 HA2 GLY 94 - HG LEU 96 far 0 100 0 - 5.4-8.2 HA LEU 93 - HG LEU 396 far 0 98 0 - 5.7-10.7 HA LEU 62 - HG LEU 96 far 0 83 0 - 5.8-11.8 HA LEU 62 - HG LEU 396 far 0 83 0 - 8.4-13.6 Violated in 18 structures by 0.61 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.4-3.0 3500=90, 3501/3591=57, 2.9/1140=44, 3.0/3506=40...(34) HA GLN 101 - QD1 LEU 396 far 0 100 0 - 5.8-8.7 Violated in 1 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 4.01 A increased from 3.38 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 2.8-4.2 3261=100, 881/3318=72, 389/3265=42, 1864/148=39...(16) HA2 GLY 94 + QD1 LEU 396 OK 22 100 28 79 3.0-5.4 3302/1209=21, 3330/2.1=20, 461/4.8=16, ~1112=15...(15) HA2 GLY 94 - QD1 LEU 96 far 2 100 3 - 4.2-7.1 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 4.5-8.2 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.1-9.6 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 7.5-10.8 Violated in 1 structures by 0.01 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 3 out of 8 assignments used, quality = 0.93: HG2 GLN 101 + HB3 LEU 96 OK 80 99 80 100 1.8-5.8 3503/3.1=84, 3337/1.8=67, ~4092=57, 3.8/3335=55...(25) HB2 PRO 58 + HB3 LEU 96 OK 52 71 90 82 2.2-5.8 ~8178=32, 3324/3317=18, ~1747=17, 1.8/3316=14...(14) HB2 PRO 58 + HB3 LEU 396 OK 33 71 48 98 1.3-6.1 3.0/8242=80, 3337/1.8=24, 1.8/3316=18, ~3341=15...(22) HG2 GLN 101 - HB3 LEU 396 poor 13 99 23 56 3.7-8.8 3505/3.1=15, 3505/908=12, 1183/3362=9, 3.5/1208=8...(10) QG GLU 99 - HB3 LEU 96 far 1 57 3 - 5.4-7.4 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 6.5-10.1 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 6.9-12.4 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 7.0-11.0 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 5 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-3.4 4.8=100 HD3 PRO 97 - HB3 LEU 396 far 5 100 5 - 5.3-8.7 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.8-11.7 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 8.3-13.5 QD ARG 103 - HB3 LEU 396 far 0 97 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.91: HA GLN 101 + HB3 LEU 96 OK 91 98 93 100 3.0-5.8 3339/1.8=94, 3331/3317=92, 3502/3.1=72, ~1140=50...(28) HA GLN 101 - HB3 LEU 396 far 0 98 0 - 6.5-10.5 HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.5-12.0 Violated in 10 structures by 0.15 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 4 out of 12 assignments used, quality = 0.88: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 2.9-4.4 4.8=100 HD3 PRO 58 + HB3 LEU 396 OK 35 76 48 98 1.8-5.5 8242=73, 3341/2.8=26, 1751/3.1=20, 1.8/903=16...(23) HA3 GLY 94 + HB3 LEU 396 OK 25 100 30 83 2.0-8.8 461/4.1=29, ~1112=18, ~3330=18, 1751/3.1=12...(18) HD3 PRO 58 + HB3 LEU 96 OK 22 76 40 72 3.2-7.3 ~8178=22, 1751/3.1=20, 3.0/3333=18, ~1747=12...(11) HD2 PRO 97 - HB3 LEU 396 far 10 68 15 - 4.3-8.1 HA3 GLY 94 - HB3 LEU 96 far 10 100 10 - 4.7-6.9 HA GLU 113 - HB3 LEU 396 far 0 99 0 - 6.3-10.8 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.3-12.0 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.4-9.7 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 8.5-11.0 HA VAL 104 - HB3 LEU 396 far 0 100 0 - 8.8-14.2 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 2 out of 8 assignments used, quality = 0.91: HG2 GLN 101 + HB2 LEU 96 OK 87 99 88 100 1.4-5.1 3503/3.1=73, 3.8/3509=54, ~4092=46, 3505/3.1=39...(28) HB2 PRO 58 + HB2 LEU 396 OK 31 71 48 92 1.5-5.8 ~8242=49, 3.0/914=13, ~3341=12, 3333/1.8=12...(24) HB2 PRO 58 - HB2 LEU 96 far 9 71 13 - 2.8-6.7 QG GLU 99 - HB2 LEU 96 far 9 57 15 - 4.6-7.1 HG2 GLN 101 - HB2 LEU 396 far 7 99 8 - 4.4-9.4 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 7.3-11.3 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 7.5-12.1 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 1.4-3.7 4.8=100 HD3 PRO 97 - HB2 LEU 396 far 12 97 13 - 4.7-9.6 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.5-10.5 QD ARG 103 - HB2 LEU 396 far 0 85 0 - 7.9-15.4 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 3 assignments used, quality = 0.93: HA GLN 101 + HB2 LEU 96 OK 93 98 95 100 2.8-5.1 3509=96, 3331/3.1=80, 3335/1.8=63, 3502/3.1=56...(29) HA GLN 101 - HB2 LEU 396 far 0 98 0 - 6.7-10.8 HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.4-11.5 Violated in 2 structures by 0.02 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 0 out of 10 assignments used, quality = 0.00: HA3 GLY 94 + HB2 LEU 396 far 15 100 15 - 2.2-9.0 HA3 GLY 94 + HB2 LEU 96 far 7 100 8 - 4.5-6.6 HA2 GLY 94 + HB2 LEU 396 far 3 65 5 - 3.7-9.0 HA2 GLY 94 + HB2 LEU 96 far 0 65 0 - 5.7-7.7 HA GLU 113 + HB2 LEU 396 far 0 93 0 - 6.0-11.0 HA LEU 62 + HB2 LEU 396 far 0 100 0 - 8.0-12.2 HA VAL 104 + HB2 LEU 96 far 0 95 0 - 8.1-9.6 HA LEU 62 + HB2 LEU 96 far 0 100 0 - 8.1-12.5 HA GLU 113 + HB2 LEU 96 far 0 93 0 - 8.2-12.9 HA VAL 104 + HB2 LEU 396 far 0 95 0 - 9.1-13.0 Violated in 20 structures by 1.00 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 2 out of 11 assignments used, quality = 0.90: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.4 3.8=100 HD3 PRO 58 + HA LEU 396 OK 37 90 50 82 1.0-3.8 8242/2.8=47, 1751/4.1=12, 2.3/3344=11, 2162/3.0=7...(20) HD3 PRO 58 - HA LEU 96 far 11 90 13 - 3.5-5.2 HA3 GLY 94 - HA LEU 396 far 0 97 0 - 4.3-10.6 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 5.5-8.7 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.2-7.1 HA LEU 62 - HA LEU 96 far 0 87 0 - 7.3-11.7 HA GLU 113 - HA LEU 396 far 0 100 0 - 7.9-13.0 HA LEU 62 - HA LEU 396 far 0 87 0 - 8.9-11.5 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.1-11.3 HA GLU 113 - HA LEU 96 far 0 100 0 - 10.0-13.5 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 1.9-2.5 3.8=100 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 5.3-8.1 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.8-12.3 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 = 0.57: QB TYR 52 + HA LEU 96 OK 57 87 70 94 2.1-3.8 3382/3.8=50, 1749/3.7=48, ~249=37, 2059/5.0=30...(8) QB TYR 52 - HA LEU 396 far 4 87 5 - 4.8-8.1 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 5.05 A increased from 4.76 A): 2 out of 9 assignments used, quality = 0.97: HG2 PRO 97 + HA LEU 96 OK 95 100 100 95 4.2-4.6 5.7=70, 3411/3.7=54, ~3374=20, ~3377=20...(7) HG2 PRO 58 + HA LEU 396 OK 35 76 50 92 1.0-5.2 ~8242=54, 2.3/3341=29, 2.3/3345=14, 5.0/3367=13...(18) HG2 PRO 58 - HA LEU 96 far 13 76 18 - 3.4-6.4 QG GLU 54 - HA LEU 96 far 8 83 10 - 4.2-8.2 HB VAL 119 - HA LEU 96 far 5 93 5 - 5.0-7.1 QG GLU 54 - HA LEU 396 far 0 83 0 - 6.1-11.2 HB VAL 119 - HA LEU 396 far 0 93 0 - 6.6-10.1 HG2 PRO 97 - HA LEU 396 far 0 100 0 - 6.7-9.8 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 5.18 A increased from 4.60 A): 5 out of 10 assignments used, quality = 0.96: HB3 PRO 97 + HA LEU 96 OK 59 63 100 95 4.8-4.9 6.0=63, 2.3/3344=57, 7.1/931=24, ~3377=18...(8) HB2 GLN 101 + HA LEU 96 OK 57 99 58 100 3.5-6.6 4062/3.7=69, 4060/3.7=47, ~3509=43, ~3339=42...(21) HB3 PRO 58 + HA LEU 396 OK 45 96 50 94 2.0-5.4 ~8242=48, 3.0/3341=27, 2.3/3344=21, 3.9/3367=17...(20) HG3 GLN 101 + HA LEU 96 OK 34 97 35 99 3.3-6.9 4092/3.7=70, 4101/3.0=45, ~3337=42, 4.9/3367=32...(16) HB3 PRO 58 + HA LEU 96 OK 33 96 55 63 1.5-4.1 8178/3.7=28, ~3333=15, 2140/1760=13, 3316/3.0=10...(11) HB3 PRO 97 - HA LEU 396 far 2 63 3 - 5.3-9.8 HG3 GLN 101 - HA LEU 396 far 0 97 0 - 6.0-11.2 HB2 GLN 101 - HA LEU 396 far 0 99 0 - 6.6-11.3 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.8-8.7 QB GLU 99 - HA LEU 396 far 0 89 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.5-3.1 240=73, 2.2/252=73, 238/1753=66, 239/2.1=66...(18) QE TYR 52 + QD2 LEU 396 OK 40 100 53 77 3.4-5.4 3.9/2060=47, 240=27, 228/3414=11, 234/5.5=7...(12) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 4.20 A increased from 3.53 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.7-4.2 1186/3.1=72, 4.9=63, 1185/2.1=59, 3.0/931=48...(24) H LEU 96 + QD2 LEU 396 OK 47 100 50 94 1.2-2.9 1189=30, 3353/2.1=23, 1185/2.1=21, 4.6/1112=20...(23) QD PHE 92 + QD2 LEU 96 OK 35 95 38 100 3.2-6.4 148/2.1=75, 153=74, 3.8/183=48, ~165=47...(16) HE22 GLN 59 - QD2 LEU 396 far 13 89 15 - 2.2-8.1 HE22 GLN 59 - QD2 LEU 96 far 9 89 10 - 2.3-6.7 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 4.6-6.8 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 2 assignments used, quality = 0.00: HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 6.1-10.6 HE22 GLN 64 + QD2 LEU 396 far 0 73 0 - 9.8-11.8 Violated in 20 structures by 4.49 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 5.05 A increased from 4.26 A): 1 out of 6 assignments used, quality = 0.90: QE PHE 92 + QD2 LEU 96 OK 90 100 90 100 2.2-5.1 165/2.1=94, 167=87, 2.2/183=85, 2.2/153=85...(18) QE PHE 92 - QD2 LEU 396 poor 9 100 23 40 3.8-7.3 160/3311=19, 167=9, 2175/8178=5, 8.3/3260=4...(8) QD PHE 50 - QD2 LEU 96 far 2 78 3 - 5.3-8.2 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 6.6-9.5 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 7.9-10.9 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 9.1-12.3 Violated in 1 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 6 out of 12 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.6-4.6 1201/2.1=55, 1202=52, 475/1752=48, 58/8182=46...(24) H ALA 95 + QD2 LEU 396 OK 45 95 50 95 2.0-4.7 1112=51, 1114/2060=23, 2.9/3311=23, 1113/2.1=19...(18) HE21 GLN 101 + QD2 LEU 396 OK 43 99 48 91 1.4-5.9 58/240=37, 1202=22, 1201/2.1=21, ~1209=16...(21) H ALA 95 + QD2 LEU 96 OK 40 95 43 99 3.6-6.7 1111/5.7=45, 1112=43, 1113/2.1=40, 445/4.9=40...(18) HE21 GLN 59 + QD2 LEU 96 OK 32 98 53 61 2.9-6.2 851/3472=47, 848/8178=12, 6.9/3352=7, 843/1751=6 H GLY 57 + QD2 LEU 396 OK 28 97 35 83 3.6-8.0 3428/4.7=47, 825/3411=40, 4.8/1751=16, 400/240=12...(9) HE21 GLN 59 - QD2 LEU 396 poor 7 98 30 23 1.5-7.4 3355/2.1=8, 843/1751=6, 6.9/3352=4, 848/8178=3...(6) H GLY 57 - QD2 LEU 96 far 5 97 5 - 4.9-6.6 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 5.4-10.3 H LEU 122 - QD2 LEU 96 far 0 87 0 - 5.9-9.4 H LEU 122 - QD2 LEU 396 far 0 87 0 - 7.2-10.3 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.50 A increased from 5.26 A): 1 out of 4 assignments used, quality = 0.84: H VAL 119 + QD2 LEU 96 OK 84 99 85 100 4.0-6.3 1315=98, 3969/1744=97, 3.9/1753=88, 1314/2.1=81...(8) H VAL 119 - QD2 LEU 396 far 2 99 3 - 4.3-8.2 H GLN 91 - QD2 LEU 396 far 0 99 0 - 7.4-10.5 H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.2-11.4 Violated in 7 structures by 0.10 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.50 A increased from 5.24 A): 4 out of 7 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 1.8-4.3 1140/2.1=95, 1141=91, 3489/3472=81, 2.9/1752=79...(21) H GLN 59 + QD2 LEU 96 OK 62 100 75 82 3.0-6.3 841/1753=46, 3.9/8178=42, 834/1751=20, 133/3349=18...(10) H ALA 116 + QD2 LEU 96 OK 38 92 53 79 2.6-7.2 964/167=46, 965/153=31, 980/1753=24, 3358/2.1=16...(8) H GLN 59 + QD2 LEU 396 OK 35 100 45 77 2.2-6.2 841/1753=26, 834/1751=20, 3358/2.1=17, 3.9/8178=11...(13) H GLN 101 - QD2 LEU 396 far 10 99 10 - 5.4-8.0 H ALA 116 - QD2 LEU 396 far 2 92 3 - 3.7-9.0 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 3 out of 9 assignments used, quality = 0.75: H LEU 96 + QD1 LEU 96 OK 47 96 50 99 0.9-4.2 1186/3.1=56, 3.8/3317=54, 1185/2.1=48, 4.9=43...(14) H LEU 96 + QD1 LEU 396 OK 31 96 43 77 3.2-5.3 1185/2.1=18, 1189/2.1=17, 1188=14, 3362/3.1=12...(18) QD PHE 92 + QD1 LEU 96 OK 30 100 30 100 3.0-5.2 148=86, 2.2/165=59, 149/3318=52, 153/2.1=49...(22) HE22 GLN 59 - QD1 LEU 396 poor 20 98 20 - 1.7-6.1 HE22 GLN 59 - QD1 LEU 96 far 10 98 10 - 3.4-5.5 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 5.7-8.3 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.2-8.1 H PHE 50 - QD1 LEU 96 far 0 63 0 - 7.1-11.0 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 9.5-12.9 Violated in 1 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 = 0.94: QE PHE 92 + QD1 LEU 96 OK 94 97 98 100 1.7-4.4 165=96, 2.2/148=82, 163/3951=67, 2.2/182=65...(23) QE PHE 92 - QD1 LEU 396 far 5 97 5 - 3.8-6.8 QD PHE 50 - QD1 LEU 96 far 2 93 3 - 4.5-9.3 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.8-10.7 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 9.1-12.0 Violated in 2 structures by 0.03 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 5 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.4-2.6 1201=68, 3.5/3503=67, 475/3331=61, 3.5/4092=60...(27) HE21 GLN 101 + QD1 LEU 396 OK 38 100 45 83 2.5-5.8 58/239=30, 1201=26, 1.7/1209=20, 1202/2.1=19...(14) H ALA 95 + QD1 LEU 396 OK 27 100 30 89 3.8-5.8 1112/2.1=41, 431/1181=18, 4.6/3353=17, 1113=17...(17) H ALA 95 + QD1 LEU 96 OK 22 100 23 100 3.1-6.2 1111/5.7=44, 445/4.9=40, 1113=35, 1112/2.1=34...(24) HE21 GLN 59 + QD1 LEU 396 OK 22 100 40 55 2.6-5.8 850/8140=48, 165/3358=6, 846/927=3, 1865/3261=2...(6) HE21 GLN 59 - QD1 LEU 96 poor 12 100 40 30 2.4-6.4 850/8140=22, 3350/2.1=8, 8.9/3324=3 H GLY 57 - QD1 LEU 396 far 0 100 0 - 5.8-10.1 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.2-8.2 H GLY 57 - QD1 LEU 96 far 0 100 0 - 6.5-8.8 H LEU 122 - QD1 LEU 396 far 0 68 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 5.23 A increased from 4.92 A): 1 out of 7 assignments used, quality = 0.83: H VAL 104 + QD1 LEU 96 OK 83 87 95 100 3.2-5.2 3.2/3591=96, 725=80, 4.0/3589=69, 637/1220=65...(9) H ALA 115 - QD1 LEU 96 far 17 100 18 - 4.9-7.5 H GLY 121 - QD1 LEU 396 far 2 87 3 - 5.5-7.7 H GLY 121 - QD1 LEU 96 far 0 87 0 - 5.9-7.7 H ALA 115 - QD1 LEU 396 far 0 100 0 - 6.0-8.9 H VAL 104 - QD1 LEU 396 far 0 87 0 - 8.7-10.8 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.5-17.5 Violated in 4 structures by 0.11 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.50 A increased from 5.02 A): 1 out of 6 assignments used, quality = 0.78: H LEU 93 + QD1 LEU 96 OK 78 97 80 100 4.0-5.8 2.9/3261=93, 767/3318=88, 4.6/148=74, 5.2/3265=58...(18) H LEU 62 - QD1 LEU 96 far 5 100 5 - 4.8-8.5 H LEU 93 - QD1 LEU 396 far 5 97 5 - 5.3-9.2 H LEU 62 - QD1 LEU 396 far 0 100 0 - 6.6-9.0 H GLN 64 - QD1 LEU 96 far 0 100 0 - 7.8-11.5 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.8-12.6 Violated in 11 structures by 0.18 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 4 out of 7 assignments used, quality = 1.00: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.4-4.5 1140=99, 2.9/3331=84, 1141/2.1=67, 1136/3463=67...(23) H GLN 59 + QD1 LEU 396 OK 36 100 45 81 3.4-5.7 840/8140=46, 841/1754=18, 133/165=11, 3.9/3324=10...(14) H ALA 116 + QD1 LEU 96 OK 34 92 43 87 2.8-6.1 3.6/1679=50, 964/165=46, 965/148=26, 980/1754=18...(9) H ALA 116 + QD1 LEU 396 OK 31 92 38 91 4.2-6.7 2.9/8140=87, 3365/3.1=8, 482/1209=6, 481/1201=5...(9) H GLN 59 - QD1 LEU 96 far 10 100 10 - 4.1-6.4 H GLN 101 - QD1 LEU 396 far 0 99 0 - 6.9-9.1 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.8-11.3 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 1 out of 4 assignments used, quality = 0.64: H GLN 105 + QD1 LEU 96 OK 64 98 65 100 3.9-5.2 1220=97, 3.5/3591=96, 3295/3318=80, 4.4/3589=69...(8) H GLU 60 - QD1 LEU 396 far 2 97 3 - 5.4-8.1 H GLU 60 - QD1 LEU 96 far 0 97 0 - 6.4-8.7 H GLN 105 - QD1 LEU 396 far 0 98 0 - 8.1-11.2 Violated in 20 structures by 0.55 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.79 A increased from 3.83 A): 3 out of 8 assignments used, quality = 0.97: H LEU 96 + HG LEU 96 OK 93 96 98 100 1.4-4.5 4.9=95, 1186/3.0=84, 1189/2.1=55, 1187/3.0=54...(9) H LEU 96 + HG LEU 396 OK 40 96 45 92 2.9-5.9 3353/2.1=27, 1189/2.1=26, 1185=23, 3362/2.9=20...(20) QD PHE 92 + HG LEU 96 OK 27 100 28 100 4.1-6.9 148/2.1=91, 153/2.1=80, ~165=60, ~3354=57...(8) HE22 GLN 59 - HG LEU 96 far 10 98 10 - 4.6-8.5 HE22 GLN 59 - HG LEU 396 lone 2 98 23 8 1.7-9.4 ~3355=6, ~3350=1 QD PHE 92 - HG LEU 396 far 0 100 0 - 6.8-10.0 H PHE 50 - HG LEU 96 far 0 63 0 - 8.0-11.5 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 4 out of 11 assignments used, quality = 0.98: HE21 GLN 101 + HG LEU 96 OK 94 99 98 97 1.9-4.5 1201/2.1=57, 1202/2.1=49, 1198/3.0=38, ~1209=38...(11) H ALA 95 + HG LEU 96 OK 42 95 48 95 3.7-7.4 4.6/1185=45, 1113/2.1=42, 1112/2.1=35, 1111/6.8=32...(10) H ALA 95 + HG LEU 396 OK 25 95 30 87 3.6-6.7 1112/2.1=42, 3.4/3330=23, 1113/2.1=20, 3.4/3330=17...(12) HE21 GLN 101 + HG LEU 396 OK 23 99 35 66 3.1-8.9 1201/2.1=22, 1202/2.1=21, ~1209=16, 3364/2.9=11...(9) HE21 GLN 59 - HG LEU 396 poor 20 98 20 - 2.7-8.5 HE21 GLN 59 - HG LEU 96 far 17 98 18 - 3.7-8.5 H GLY 57 - HG LEU 396 far 2 97 3 - 4.5-11.2 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 5.6-12.5 H GLY 57 - HG LEU 96 far 0 97 0 - 7.0-9.4 H LEU 122 - HG LEU 96 far 0 87 0 - 8.4-10.6 H LEU 122 - HG LEU 396 far 0 87 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.4 3.8=100 H LEU 96 + HB3 LEU 396 OK 40 100 45 90 1.7-4.7 3353/3317=21, 1187=21, 1189/3.1=20, 1185/2.9=20...(20) HE22 GLN 59 - HB3 LEU 396 far 13 89 15 - 3.2-7.1 QD PHE 92 - HB3 LEU 96 far 7 95 8 - 4.2-7.5 HE22 GLN 59 - HB3 LEU 96 far 2 89 3 - 4.3-7.9 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 5.5-9.1 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.3-3.4 3.8=100 H LEU 96 + HB2 LEU 396 OK 28 100 33 85 3.4-6.0 3362/1.8=21, 3353/3.1=19, 1189/3.1=19, 1185/2.9=19...(18) HE22 GLN 59 - HB2 LEU 396 far 9 89 10 - 1.5-8.7 QD PHE 92 - HB2 LEU 96 far 2 95 3 - 4.0-7.0 HE22 GLN 59 - HB2 LEU 96 far 2 89 3 - 3.5-8.6 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 5.7-8.7 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 10 assignments used, quality = 0.98: HE21 GLN 101 + HB2 LEU 96 OK 95 100 95 100 1.2-5.1 475/3509=56, 1198=52, 3.5/3337=51, 1201/3.1=51...(14) H ALA 95 + HB2 LEU 96 OK 39 100 40 98 3.9-5.6 445/3.8=56, 1111/5.7=51, 1113/3.1=41, 7.2=36...(13) HE21 GLN 101 + HB2 LEU 396 OK 28 100 38 76 3.5-8.7 1201/3.1=20, 1202/3.1=19, ~1209=14, 1198=12...(13) HE21 GLN 59 - HB2 LEU 396 far 15 100 15 - 2.9-8.0 HE21 GLN 59 - HB2 LEU 96 far 5 100 5 - 2.9-9.3 H ALA 95 - HB2 LEU 396 far 5 100 5 - 4.5-8.1 H GLY 57 - HB2 LEU 396 far 0 100 0 - 5.8-10.6 H GLY 57 - HB2 LEU 96 far 0 100 0 - 6.7-9.7 H LEU 122 - HB2 LEU 396 far 0 68 0 - 8.1-11.8 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.3-10.9 Violated in 2 structures by 0.01 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.50 A increased from 5.33 A): 3 out of 6 assignments used, quality = 0.96: H GLN 101 + HB2 LEU 96 OK 93 98 95 100 3.0-5.1 1140/3.1=84, 2.9/3509=82, 1141/3.1=74, ~3331=56...(15) H ALA 116 + HB2 LEU 396 OK 27 100 38 72 4.1-8.4 ~8140=62, 3358/3.1=10, 482/1206=6, ~3884=6...(7) H GLN 59 + HB2 LEU 396 OK 21 90 40 59 3.7-6.3 3367/2.8=22, 3.9/3337=19, 3358/3.1=12, 5.6/914=11...(8) H ALA 116 - HB2 LEU 96 far 8 100 8 - 4.7-9.6 H GLN 59 - HB2 LEU 96 far 5 90 5 - 4.5-9.1 H GLN 101 - HB2 LEU 396 far 0 98 0 - 7.2-10.6 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 96 + HA LEU 396 OK 30 100 35 87 2.9-6.8 3362/2.8=19, 460=18, 1189/4.1=16, 3353/4.1=16...(17) HE22 GLN 59 - HA LEU 396 far 9 89 10 - 2.7-8.7 HE22 GLN 59 - HA LEU 96 far 2 89 3 - 4.6-7.7 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.4-7.8 QD PHE 92 - HA LEU 396 far 0 95 0 - 6.6-9.3 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.50 A increased from 5.32 A): 2 out of 6 assignments used, quality = 0.58: H GLN 101 + HA LEU 96 OK 46 89 53 100 4.7-6.2 1140/3.7=70, 1141/3.7=61, ~3509=49, ~3339=48...(11) H GLN 59 + HA LEU 396 OK 21 73 48 61 2.3-5.8 5.6/3341=18, 5.0/3344=15, 3.9/3345=13, 3365/2.8=11...(11) H GLN 59 - HA LEU 96 far 4 73 5 - 4.5-7.7 H ALA 116 - HA LEU 96 far 0 99 0 - 6.0-10.5 H ALA 116 - HA LEU 396 far 0 99 0 - 6.1-10.3 H GLN 101 - HA LEU 396 far 0 89 0 - 8.3-11.0 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 7 assignments used, quality = 0.00: H GLY 94 + HA LEU 96 far 5 100 5 - 5.3-7.7 H ALA 61 + HA LEU 96 far 5 98 5 - 5.0-8.0 H ALA 117 + HA LEU 396 far 2 83 3 - 5.1-10.6 H ALA 61 + HA LEU 396 far 0 98 0 - 6.0-7.1 H GLY 94 + HA LEU 396 far 0 100 0 - 6.3-11.2 H ALA 117 + HA LEU 96 far 0 83 0 - 7.5-11.1 H ARG 123 + HA LEU 96 far 0 73 0 - 9.5-12.6 Violated in 5 structures by 0.03 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H LEU 62 + HA LEU 96 far 2 97 3 - 5.8-9.7 H LEU 93 + HA LEU 96 far 0 71 0 - 5.9-8.6 H LEU 62 + HA LEU 396 far 0 97 0 - 6.9-8.9 H ALA 102 + HA LEU 96 far 0 65 0 - 7.0-8.4 H LEU 93 + HA LEU 396 far 0 71 0 - 8.6-13.0 H GLN 64 + HA LEU 96 far 0 83 0 - 8.9-12.4 Violated in 18 structures by 0.89 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 97 - HB2 PRO 397 far 0 100 0 - 5.8-9.7 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 2 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 97 - HB3 PRO 397 far 0 100 0 - 7.1-11.3 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 HD3 PRO 97 - HB3 PRO 397 far 2 100 3 - 4.3-8.7 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 9 assignments used, quality = 0.95: QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.5-2.9 2728=73, 3412/1.8=49, 2726/2.3=39, 2.1/3478=38...(22) HB3 LEU 96 + HD3 PRO 97 OK 66 90 75 98 1.8-3.4 3.1/3327=47, 4.8=43, 3.1/3325=36, ~1748=23...(16) QG2 ILE 100 + HD3 PRO 97 OK 47 100 48 100 3.2-4.8 3.0/2728=59, 2.1/3378=36, 3385/2.3=35, 3.2/3478=33...(23) QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 4.0-6.4 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 5.3-8.7 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 5.4-8.2 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.8-10.3 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 8.3-11.5 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 5.16 A increased from 4.35 A): 1 out of 4 assignments used, quality = 0.92: HG12 ILE 100 + HD2 PRO 97 OK 92 100 93 100 3.8-5.3 ~2728=83, 3386/2.3=71, 2.1/3412=70, ~3478=66...(21) HG12 ILE 100 - HD2 PRO 397 far 0 100 0 - 5.7-10.1 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 9.1-13.4 QB ALA 63 - HD2 PRO 397 far 0 60 0 - 9.1-10.9 Violated in 1 structures by 0.01 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 2.7-4.1 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 0 100 0 - 6.2-8.5 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 6 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 2.1-3.6 2.1/2728=91, 1.8/3478=63, 3386/2.3=60, 3375/1.8=55...(20) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 1.4-3.7 4.8=75, 3.1/3327=67, 3.1/3325=53, 1186/4.8=50...(15) HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 4.7-9.6 HG12 ILE 100 - HD3 PRO 397 far 0 99 0 - 7.1-10.0 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.2-11.8 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 5.02 A increased from 4.23 A): 1 out of 8 assignments used, quality = 0.87: HB ILE 100 + HD3 PRO 97 OK 87 100 88 100 3.4-5.6 3459=92, 631/2728=90, 2.9/3478=70, 3464/3327=59...(20) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 5.4-9.0 HB ILE 100 - HD3 PRO 397 far 0 100 0 - 6.4-10.0 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.2-10.3 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 8.4-14.5 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 8.5-13.6 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 8.9-10.7 HG2 GLN 91 - HD3 PRO 397 far 0 81 0 - 9.4-15.7 Violated in 2 structures by 0.03 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 14 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 - HD3 PRO 97 poor 18 63 40 70 2.8-5.8 4062/3325=20, 6.4/3378=18, 7.2/2728=15, 4060/3327=14...(10) HB3 PRO 58 - HD3 PRO 97 far 15 97 15 - 3.2-5.2 HB3 PRO 58 - HD3 PRO 397 far 2 97 3 - 3.7-6.8 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 4.3-7.8 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 4.4-8.6 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 5.1-9.8 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 5.7-10.4 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 6.7-9.8 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.9-8.1 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.0-10.9 HG2 PRO 109 - HD3 PRO 97 far 0 81 0 - 9.4-14.7 QB GLN 105 - HD3 PRO 397 far 0 97 0 - 9.6-14.0 QB GLU 114 - HD3 PRO 97 far 0 60 0 - 9.9-13.6 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 2.3-2.7 2.3=100 HG2 PRO 58 - HD3 PRO 397 far 12 81 15 - 1.2-6.0 QG GLU 54 - HD3 PRO 97 far 9 87 10 - 3.8-7.4 HB VAL 119 - HD3 PRO 97 far 5 96 5 - 3.0-6.8 HG2 PRO 58 - HD3 PRO 97 far 4 81 5 - 3.1-6.9 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 5.5-11.7 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 6.9-10.5 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 7.4-11.0 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 9.6-15.8 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 3 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 0 99 0 - 5.8-9.5 HB3 PHE 50 - HD3 PRO 97 far 0 71 0 - 7.8-13.7 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.64: QB TYR 52 + HD3 PRO 97 OK 64 89 73 100 3.9-6.2 2.1/241=92, 3343/3.8=71, 3.9/228=58, ~3426=57...(10) QB TYR 52 - HD3 PRO 397 far 0 89 0 - 5.9-9.5 Violated in 5 structures by 0.06 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 1.9-2.5 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 5.3-8.1 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 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 97 - HD2 PRO 397 far 17 100 18 - 3.1-7.5 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 8 assignments used, quality = 0.94: QG2 ILE 100 + HG2 PRO 97 OK 79 100 80 99 2.2-4.9 3.0/2726=42, 3.2/3386=35, ~2728=27, 1614/2.3=26...(25) QD1 ILE 100 + HG2 PRO 97 OK 71 73 98 100 1.3-3.3 2726=54, 2728/2.3=50, 2.1/3386=44, 3412/2.3=43...(22) HB3 LEU 96 - HG2 PRO 97 far 2 90 3 - 3.7-6.1 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 4.3-7.5 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 4.9-8.7 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 6.3-9.9 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.1-11.7 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.6-3.8 2.1/2726=62, ~2728=48, 3375/2.3=43, ~3395=38...(22) HB2 LEU 96 + HG2 PRO 97 OK 29 65 45 98 3.2-6.3 3.1/1748=43, ~3327=32, ~3414=31, 3.0/3344=31...(15) HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 6.5-11.4 HB2 LEU 96 - HG2 PRO 397 far 0 65 0 - 6.7-11.2 HG12 ILE 100 - HG2 PRO 397 far 0 99 0 - 7.6-11.4 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 10 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 397 far 0 97 0 - 3.1-8.0 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 5.2-7.5 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 5.8-9.4 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 6.2-9.6 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.4-7.5 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 6.7-11.2 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 8.1-11.3 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 8.4-11.7 QB GLN 105 - HG2 PRO 397 far 0 100 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 0 100 0 - 5.6-10.0 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 5 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 97 - HG2 PRO 397 far 0 100 0 - 6.9-10.5 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 7.2-10.9 QD ARG 124 - HG2 PRO 397 far 0 97 0 - 9.4-18.0 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 9.5-14.3 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 9 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QG GLU 54 - HB2 PRO 397 far 9 87 10 - 2.8-9.5 QG GLU 54 - HB2 PRO 97 far 2 87 3 - 3.4-8.1 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 4.5-9.1 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 5.4-10.3 HG2 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.6-10.0 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 6.8-10.9 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 6.9-11.2 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 7.2-16.3 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 12 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 15 98 15 - 2.5-4.0 QB GLU 54 - HB2 PRO 397 far 2 85 3 - 2.6-9.0 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 3.9-5.6 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.6-7.8 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 5.3-9.3 QB GLU 99 - HB2 PRO 397 far 0 98 0 - 6.9-10.9 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 7.1-17.1 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.1-11.3 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 7.8-12.9 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 8.0-12.4 HB2 GLU 125 - HB2 PRO 397 far 0 78 0 - 9.7-18.9 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 9 assignments used, quality = 0.98: HG3 PRO 97 + HB2 PRO 97 OK 98 98 100 100 2.3-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 3.9-9.7 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.2-4.9 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 5.3-9.7 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 6.3-9.2 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 6.8-10.2 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 7.2-11.4 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.6-11.6 QB GLN 59 - HB2 PRO 97 far 0 85 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 7 assignments used, quality = 0.00: HB ILE 100 + HB2 PRO 97 far 2 87 3 - 3.6-6.9 HB ILE 100 + HB2 PRO 397 far 0 87 0 - 5.2-9.6 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 5.6-9.7 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 5.9-11.7 HB3 GLU 53 + HB2 PRO 397 far 0 99 0 - 8.4-13.1 HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 8.7-12.5 HB3 ARG 124 + HB2 PRO 397 far 0 100 0 - 8.8-17.6 Violated in 20 structures by 1.68 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.4-8.3 QB ALA 95 + HB2 PRO 397 far 0 93 0 - 8.1-10.4 Violated in 20 structures by 3.25 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.92: HG13 ILE 100 + HB2 PRO 97 OK 92 100 93 100 3.0-5.0 3478/3.0=62, 2.1/2727=59, 233/3416=56, ~2728=55...(22) HG13 ILE 100 - HB2 PRO 397 far 0 100 0 - 5.5-9.5 Violated in 1 structures by 0.01 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 5.21 A increased from 4.17 A): 2 out of 10 assignments used, quality = 1.00: QD1 ILE 100 + HB2 PRO 97 OK 100 100 100 100 1.7-4.8 2728/3.0=95, 2727=88, 2.1/3395=86, 2726/2.3=75...(21) QG2 ILE 100 + HB2 PRO 97 OK 84 89 95 100 3.8-5.4 3.2/3395=74, 3.0/2727=63, 4.0/3416=62, ~2728=53...(25) QG2 ILE 100 - HB2 PRO 397 far 11 89 13 - 3.2-7.0 QD1 ILE 100 - HB2 PRO 397 lone 3 100 30 10 3.6-6.3 3487/7.1=6, 2727=3 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 5.9-7.5 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 6.2-10.1 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.3-11.5 QD2 LEU 122 - HB2 PRO 397 far 0 92 0 - 6.8-14.8 QD1 LEU 122 - HB2 PRO 397 far 0 93 0 - 8.3-14.1 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 8.5-11.5 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 5 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 HD3 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.8-9.5 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.6-9.5 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 8.9-16.5 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 4.03 A increased from 3.58 A): 2 out of 12 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 90 90 100 100 3.1-3.7 3.8=100 HD3 PRO 58 - HB2 PRO 397 far 5 100 5 - 4.1-8.1 HA GLU 54 - HB2 PRO 397 lone 0 96 25 1 2.7-8.7 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 4.5-8.9 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 5.0-8.3 HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.6-10.1 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 5.8-9.1 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 6.6-20.3 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 9.5-19.7 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 9.8-21.5 HA VAL 104 - HB2 PRO 97 far 0 78 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 2 out of 9 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 69 90 83 92 3.5-3.9 3.8=90, 465/6.5=14, ~3403=8, 6.8/3345=2 HD3 PRO 58 - HB3 PRO 397 far 7 100 8 - 2.7-7.9 HD3 PRO 58 - HB3 PRO 97 far 2 100 3 - 4.0-8.2 HA GLU 54 - HB3 PRO 397 lone 0 96 35 1 1.6-7.6 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 4.1-9.2 HA GLU 54 - HB3 PRO 97 far 0 96 0 - 4.4-8.0 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 4.4-9.0 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 7.8-21.3 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 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 97 - HB3 PRO 397 far 0 100 0 - 5.3-9.6 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 4 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 3.9-9.7 HB2 PRO 97 - HG3 PRO 98 far 0 99 0 - 4.2-4.9 HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 5.3-9.7 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 10 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 4.4-8.6 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 5.7-10.4 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 6.4-12.2 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 6.8-11.2 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 7.0-13.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 7.9-10.5 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.9-8.1 QD ARG 103 - HG3 PRO 398 far 0 97 0 - 8.5-12.5 HD3 PRO 97 - HG2 PRO 109 far 0 99 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 37 98 43 88 4.4-4.7 4.6=79, 1190/5.0=30, ~3399=20 HA PRO 97 - HG3 PRO 397 lone 3 100 25 12 3.5-7.3 1115/2.3=4, 1114/2.3=3, 1119/1.8=2, 1118=2 HA PRO 97 - HG3 PRO 398 far 0 98 0 - 6.0-11.7 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 33 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HD3 PRO 58 - HG3 PRO 397 far 7 100 8 - 1.9-6.2 HD3 PRO 58 - HG3 PRO 97 far 5 100 5 - 2.5-6.3 HA GLU 54 - HG3 PRO 397 far 5 96 5 - 3.2-9.8 HA VAL 104 - HG2 PRO 109 far 2 76 3 - 3.6-7.3 HD3 PRO 98 - HG3 PRO 397 lone 1 90 33 5 1.9-6.8 ~1115=2, ~1114=1 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 3.9-7.4 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 4.3-9.3 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.4-6.3 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 4.5-8.9 HA GLU 54 - HG3 PRO 398 far 0 93 0 - 4.9-10.3 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.4-5.9 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 5.5-22.7 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.0-8.5 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.2-9.9 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 6.3-19.7 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 6.6-11.9 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.3-9.9 HD3 PRO 98 - HG3 PRO 398 far 0 87 0 - 7.5-13.1 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.9 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 8.2-19.6 QA GLY 128 - HG2 PRO 409 far 0 83 0 - 8.2-28.5 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 9.0-13.3 HD3 PRO 58 - HG3 PRO 98 far 0 98 0 - 9.2-12.6 HD2 PRO 126 - HG3 PRO 98 far 0 98 0 - 9.2-22.5 HD3 PRO 58 - HG2 PRO 409 far 0 99 0 - 9.4-13.9 HD3 PRO 58 - HG2 PRO 109 far 0 99 0 - 9.5-14.5 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.6-11.9 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 9.7-16.6 HD3 PRO 112 - HG2 PRO 409 far 0 93 0 - 9.8-14.9 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 9.9-18.1 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 10.0-23.1 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.83 A increased from 3.22 A): 4 out of 25 assignments used, quality = 0.98: QG2 ILE 100 + HG3 PRO 97 OK 72 100 73 100 2.7-3.9 3385/1.8=43, 4.0/3418=38, ~2728=33, 1614/2.3=32...(25) QD1 ILE 100 + HG3 PRO 97 OK 71 73 98 100 1.4-4.1 2728/2.3=56, 3412/2.3=49, 2726/1.8=47, ~3386=34...(21) QD2 LEU 118 + HG2 PRO 109 OK 52 95 55 99 1.6-6.0 3689/2.3=50, ~3940=40, 3939/2.3=38, 3685/2.3=37...(19) QD1 LEU 118 + HG2 PRO 109 OK 37 61 63 98 1.7-5.0 3940/2.3=41, 3670/2.3=41, ~3689=29, ~3939=29...(20) QG2 ILE 100 - HG3 PRO 398 poor 8 98 30 27 2.3-5.8 3449/3.8=26, 1193/5.0=1 QD1 ILE 100 - HG3 PRO 398 far 5 70 8 - 3.9-6.3 QD1 ILE 100 - HG3 PRO 397 far 2 73 3 - 3.7-7.3 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.4-5.5 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 4.6-8.5 QD2 LEU 118 - HG2 PRO 409 far 0 95 0 - 4.8-10.7 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 5.0-8.4 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 5.6-9.9 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 6.2-9.6 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 6.7-10.2 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 7.0-8.4 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 7.1-12.0 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 7.9-11.4 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.0-12.0 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 8.1-14.8 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.4-10.2 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 9.0-12.3 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 9.2-15.1 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 9.2-13.2 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 9.4-12.1 QD1 ILE 100 - HG2 PRO 409 far 0 71 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 12 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 397 far 11 76 15 - 2.5-6.9 HD3 PRO 58 - HG2 PRO 397 far 7 100 8 - 2.8-6.5 HA GLU 54 - HG2 PRO 397 far 2 85 3 - 2.0-10.5 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 3.6-7.5 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 3.8-6.1 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.1-5.9 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 6.3-10.3 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 7.5-12.1 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 7.8-18.7 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.2-9.6 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HD2 PRO 58 + HG2 PRO 397 far 3 68 5 - 3.6-7.3 HA LEU 96 + HG2 PRO 97 far 0 100 0 - 4.2-4.6 HD2 PRO 58 + HG2 PRO 97 far 0 68 0 - 4.5-7.7 HA LEU 96 + HG2 PRO 397 far 0 100 0 - 6.7-9.8 Violated in 19 structures by 0.43 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 - HG2 PRO 397 far 7 100 8 - 3.2-7.6 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.50 A increased from 5.09 A): 1 out of 6 assignments used, quality = 0.57: QD2 LEU 96 + HG3 PRO 97 OK 57 99 58 100 2.2-6.1 1748/1.8=97, 3327/2.3=97, ~3325=65, 284/3418=63...(16) QD2 LEU 96 - HG3 PRO 397 far 5 99 5 - 5.5-8.4 QD2 LEU 96 - HG3 PRO 98 far 2 97 3 - 5.5-9.0 QD2 LEU 96 - HG3 PRO 398 far 0 97 0 - 5.9-9.0 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 6.9-10.9 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 8.3-12.0 Violated in 18 structures by 0.52 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HG2 PRO 97 OK 97 99 98 100 2.2-5.4 3327/2.3=97, 1748=84, 3410/1.8=82, 3472/2726=69...(18) QD2 LEU 96 - HG2 PRO 397 far 7 99 8 - 5.5-8.3 Violated in 11 structures by 0.11 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 14 assignments used, quality = 0.91: QD1 ILE 100 + HD2 PRO 97 OK 86 90 95 100 2.7-4.2 2728/1.8=73, 2731=60, 2726/2.3=49, 2.1/3375=35...(22) HB3 LEU 96 + HD2 PRO 97 OK 34 73 48 98 2.9-4.4 4.8=46, ~3327=31, ~3414=30, ~3325=26...(20) QD1 ILE 100 - HD2 PRO 397 far 2 90 3 - 2.8-6.6 QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 4.2-5.9 HB3 LEU 96 - HD2 PRO 397 far 0 73 0 - 4.3-8.1 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 4.6-8.3 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.3-6.9 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 7.1-11.3 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.3-12.7 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 7.6-11.2 QD2 LEU 122 - HD2 PRO 397 far 0 63 0 - 8.1-16.0 QD1 LEU 122 - HD2 PRO 397 far 0 65 0 - 8.7-15.0 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.4-12.8 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 9.9-13.8 Violated in 1 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.93 A increased from 4.15 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.3-4.8 4.8=100 QD2 LEU 96 + HD2 PRO 397 OK 25 99 28 91 3.7-6.6 8182/49=28, 8183/40=27, 8179/2061=25, 8180/3.8=20...(14) 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 1.0-4.2 3327=100, 3472/2728=65, 1748/2.3=63, 2.1/3325=57...(25) QD2 LEU 96 - HD3 PRO 397 far 2 100 3 - 4.3-6.9 Violated in 1 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HD2 PRO 97 OK 93 96 98 100 4.2-5.2 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 2 96 3 - 5.1-8.7 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 3 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.2-3.6 3418/2.3=83, 246=75, 3419/2.3=69, 233/3395=63...(13) H ARG 103 - HB2 PRO 97 far 0 93 0 - 6.8-7.8 H ILE 100 - HB2 PRO 397 far 0 98 0 - 7.0-11.1 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 + HB2 PRO 97 far 0 100 0 - 8.9-15.5 Violated in 20 structures by 7.47 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.96: H ILE 100 + HG3 PRO 97 OK 96 100 98 99 2.4-4.5 246/2.3=75, 3419/1.8=58, 284/3410=33, 240/2.3=28...(11) H ILE 100 - HG3 PRO 398 far 0 98 0 - 4.9-8.5 H ILE 100 - HG3 PRO 98 far 0 98 0 - 5.3-6.6 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.0-8.7 H ARG 103 - HG3 PRO 97 far 0 99 0 - 7.1-9.3 H ILE 100 - HG3 PRO 397 far 0 100 0 - 7.6-11.8 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.1-11.5 H ARG 103 - HG3 PRO 398 far 0 96 0 - 9.1-12.7 Violated in 2 structures by 0.01 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.3-4.7 3418/1.8=93, 246/2.3=86, 3488/2726=61, 3492/3386=59...(12) H ARG 103 - HG2 PRO 97 far 0 93 0 - 5.8-9.2 H ILE 100 - HG2 PRO 397 far 0 98 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 1.5-3.1 2.2/241=88, 3485/2728=80, 228=71, 3423/1.8=69...(14) QE TYR 52 + HD3 PRO 397 OK 29 96 45 67 3.5-7.0 228=21, 240/3327=21, 3423/1.8=20, ~3426=12...(7) 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 = 0.90: QD TYR 52 + HD3 PRO 97 OK 90 92 98 100 3.0-4.6 241=91, 3426/1.8=63, 2.2/228=63, 3486/2728=60...(15) QD TYR 52 - HD3 PRO 397 far 2 92 3 - 4.9-8.3 Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 2 out of 9 assignments used, quality = 0.85: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.3-4.8 4.8=100 H LEU 96 + HD3 PRO 397 OK 22 81 35 78 3.2-6.4 3353/4.7=18, 1189/3327=17, 463=17, 3427/1.8=14...(13) HE22 GLN 59 - HD3 PRO 97 far 5 100 5 - 4.2-7.9 HE22 GLN 59 - HD3 PRO 397 far 5 100 5 - 4.4-9.8 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 5.5-9.1 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 5.6-10.0 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.9-9.0 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 8.3-11.0 H PHE 50 - HD3 PRO 97 far 0 85 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.90: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 1.4-3.0 228/1.8=61, 2.2/3426=61, ~241=57, ~3421=55...(18) QE TYR 52 + HD2 PRO 397 OK 26 87 43 70 2.5-6.3 400/3428=28, 228/1.8=18, 2.2/3426=14, 240/4.7=14...(11) 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 1.7-4.1 3421/1.8=79, 3432/2.3=58, 2.2/3423=57, ~228=48...(16) QD TYR 52 - HD2 PRO 397 poor 19 81 40 58 3.7-7.3 2.2/3423=17, ~228=14, 246/6.1=11, ~3420=11...(9) Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 2 out of 6 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 3.6-4.9 4.8=100 H LEU 96 + HD2 PRO 397 OK 24 99 30 82 4.0-7.9 3353/4.7=19, 1189/4.7=19, 3362/4.5=18, 463/1.8=18...(13) HE22 GLN 59 - HD2 PRO 397 far 5 95 5 - 4.7-10.5 HE22 GLN 59 - HD2 PRO 97 far 2 95 3 - 4.6-9.0 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.3-9.7 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 8.0-11.1 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 1 out of 11 assignments used, quality = 0.36: H GLY 57 + HD2 PRO 397 OK 36 96 43 89 1.5-7.2 825/2.3=77, 821=16, 400/3423=8, 4.1/1764=7...(11) H GLY 57 - HD2 PRO 97 far 10 96 10 - 4.8-8.3 HE21 GLN 101 - HD2 PRO 97 far 7 99 8 - 4.4-8.2 HE21 GLN 59 - HD2 PRO 397 far 7 97 8 - 4.0-9.2 HE21 GLN 59 - HD2 PRO 97 far 5 97 5 - 3.9-9.0 HE21 GLN 101 - HD2 PRO 397 far 0 99 0 - 5.5-11.2 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.1-7.8 H ALA 95 - HD2 PRO 397 far 0 93 0 - 6.2-10.6 H LEU 122 - HD2 PRO 97 far 0 89 0 - 8.6-12.7 HE21 GLN 64 - HD2 PRO 397 far 0 73 0 - 8.7-12.2 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 9.0-12.6 Violated in 3 structures by 0.21 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 2.4-4.7 228/2.3=68, ~241=56, 3485/2726=56, ~3421=55...(15) QE TYR 52 - HG2 PRO 397 poor 19 99 30 64 4.4-7.7 400/825=30, 228/2.3=20, 240/1748=16, ~3426=10...(6) 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 7 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 397 far 0 92 0 - 5.5-8.3 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 5.5-10.1 H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.0-7.0 HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 6.7-11.9 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 7.5-10.8 HZ PHE 92 + HG2 PRO 397 far 0 63 0 - 7.9-12.5 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 9.1-10.6 Violated in 20 structures by 1.32 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.50 A increased from 5.03 A): 1 out of 4 assignments used, quality = 0.83: QD TYR 52 + HG3 PRO 97 OK 83 85 98 100 3.4-5.8 3421/2.3=89, 3426/2.3=72, ~3429=56, ~3382=56...(15) QD TYR 52 - HG3 PRO 397 far 2 85 3 - 5.5-8.8 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 6.3-10.6 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.5-10.2 Violated in 1 structures by 0.03 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.42 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.86: HA GLN 101 + HA PRO 98 OK 86 89 98 100 4.5-5.2 2.9/3438=91, 3.6/3437=74, 5.0/3448=56, 3.8/4094=48...(13) HA GLN 101 - HA PRO 398 far 0 89 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 HA PRO 97 - HA PRO 398 far 0 99 0 - 8.4-12.7 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 5.11 A increased from 4.81 A): 2 out of 4 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 3.6-4.5 454/3438=85, 224/3.6=82, 3453/5.4=54, 246/5.0=54...(19) H ARG 103 + HA PRO 98 OK 46 95 50 97 3.5-5.2 1794/3448=69, 458/3437=64, 244/3433=52, 8.0/3438=26...(7) H ILE 100 - HA PRO 398 far 0 99 0 - 6.0-8.9 H ARG 103 - HA PRO 398 far 0 95 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 0 out of 7 assignments used, quality = 0.00: HE21 GLN 101 + HA PRO 98 far 5 99 5 - 4.8-6.4 H LEU 122 + HA PRO 398 far 0 90 0 - 5.6-9.1 H GLY 57 + HA PRO 398 far 0 95 0 - 7.8-11.9 H ALA 95 + HA PRO 98 far 0 92 0 - 8.1-9.3 HE21 GLN 101 + HA PRO 398 far 0 99 0 - 8.9-12.0 HE21 GLN 59 + HA PRO 398 far 0 97 0 - 9.1-13.5 HE21 GLN 59 + HA PRO 98 far 0 97 0 - 9.3-13.3 Violated in 20 structures by 0.87 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 1.5-2.6 467/3438=69, 2.9/3448=65, 3.6/3433=49, ~1796=47...(13) H GLY 106 - HA PRO 98 far 0 60 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + HA PRO 98 OK 99 100 100 100 3.1-3.7 469=74, 467/3437=42, 453/3.6=42, 2.9/3433=38...(18) H GLN 101 - HA PRO 398 far 0 100 0 - 7.3-9.8 H GLN 59 - HA PRO 398 far 0 98 0 - 8.5-11.8 H ALA 116 - HA PRO 398 far 0 99 0 - 9.2-13.5 Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.2-3.6 3.6=100 H GLU 99 - HA PRO 398 far 0 78 0 - 7.5-11.3 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 2 assignments used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 1.7-3.6 3.9=100 H GLU 99 - HB2 PRO 398 far 0 95 0 - 7.2-11.7 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 3 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.3-4.3 3.9=100 H GLU 99 - HB3 PRO 398 far 0 95 0 - 5.9-10.0 H GLU 99 - HB VAL 104 far 0 65 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.52: H ARG 103 + HB VAL 104 OK 52 65 80 100 4.4-6.1 486/4.0=91, 3583/1.9=77, 3572/3.0=70, 495/4.4=67...(15) H ARG 103 - HB3 PRO 98 far 17 95 18 - 5.4-7.1 H ILE 100 - HB3 PRO 98 far 10 99 10 - 5.2-6.2 H ILE 100 - HB VAL 104 far 4 71 5 - 5.5-9.0 H ILE 100 - HB3 PRO 398 lone 0 99 28 1 4.5-7.9 H ARG 103 - HB3 PRO 398 far 0 95 0 - 8.4-11.1 Violated in 3 structures by 0.08 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 9.2-10.2 HE22 GLN 107 + HB2 PRO 98 far 0 97 0 - 9.9-12.6 Violated in 20 structures by 4.48 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 2.6-2.7 5.6=88, 465/1.8=86, 1190/2.5=85, 1192/8.2=26...(6) H GLU 99 - HD2 PRO 398 far 0 95 0 - 7.5-11.5 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 3 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 3.8-3.9 5.6=95, 1190/2.5=87, 3444/1.8=85, 1192/8.2=28...(7) H GLU 99 - HD3 PRO 398 far 0 95 0 - 6.2-9.8 H GLU 99 - HD2 PRO 126 far 0 86 0 - 7.4-18.8 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 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.2-2.7 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 6.7-11.6 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 2 assignments used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.3-2.4 2.5=100 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 5.6-10.6 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 4 assignments used, quality = 0.97: QB ALA 102 + HA PRO 98 OK 97 100 98 100 1.7-3.1 1796/2.3=85, 2.9/3437=68, 1793/3438=53, 5.0/3433=40...(9) QB ALA 55 - HA PRO 398 far 0 98 0 - 8.3-13.1 HB3 LEU 118 - HA PRO 398 far 0 73 0 - 9.1-12.3 QB ALA 102 - HA PRO 398 far 0 100 0 - 9.9-11.8 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 10 assignments used, quality = 0.00: QG2 ILE 100 - HA PRO 398 lone 2 76 50 6 2.4-4.8 1612/4094=2, 1193/3.6=2, 3405/3.8=2 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.8-7.6 QG2 ILE 100 - HA PRO 98 far 0 76 0 - 5.9-6.5 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 6.0-9.6 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 6.1-9.6 QD1 LEU 118 - HA PRO 398 far 0 98 0 - 7.5-12.2 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 8.3-10.8 QD2 LEU 118 - HA PRO 398 far 0 99 0 - 9.2-12.5 QD1 LEU 93 - HA PRO 398 far 0 96 0 - 9.5-14.1 QD2 LEU 118 - HA PRO 98 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 6 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.7-2.9 243=88, 3453/2.1=76, 3.6/416=66, 1674/1613=51...(18) H ARG 103 - QG GLU 99 far 0 87 0 - 5.4-6.1 H ILE 100 - QG GLU 399 far 0 95 0 - 8.2-10.5 QE PHE 47 - HG3 GLU 360 far 0 89 0 - 8.3-10.7 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.7-11.5 H ARG 103 - QG GLU 399 far 0 87 0 - 9.7-12.7 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 2 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.8 4.3=100 H GLU 99 - QG GLU 399 far 0 99 0 - 6.4-9.2 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 2 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.7 3.2=100 H GLU 99 - QB GLU 399 far 0 100 0 - 7.6-10.3 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 2.2-3.4 4.0=85, 243/2.1=76, 224/3.2=57, 1674/1612=35...(17) H ARG 103 - QB GLU 99 far 0 99 0 - 4.9-6.1 H ILE 100 - QB GLU 399 far 0 100 0 - 9.5-12.0 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 24 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 - 3.1-5.7 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.5-6.7 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 4.7-8.6 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 4.8-8.6 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 4.8-9.0 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 5.2-12.9 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 5.4-9.9 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 5.8-9.1 QG PRO 126 - HG3 GLU 60 far 0 69 0 - 6.3-22.3 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.5-9.1 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 6.9-10.3 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 7.1-10.4 QB GLU 99 - QG GLU 399 far 0 100 0 - 7.1-10.4 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 7.1-11.7 QG PRO 126 - QG GLU 99 far 0 83 0 - 7.7-14.9 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 7.7-13.9 HB2 GLN 101 - HG3 GLU 60 far 0 86 0 - 8.8-15.5 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 9.0-17.6 HB2 GLU 125 - HG3 GLU 60 far 0 84 0 - 9.0-21.1 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.2-14.3 HB2 GLN 101 - HG3 GLU 360 far 0 86 0 - 9.3-15.1 HG3 GLN 101 - HG3 GLU 60 far 0 89 0 - 9.6-15.4 HG3 GLN 101 - HG3 GLU 360 far 0 89 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 4.23 A increased from 3.98 A): 1 out of 10 assignments used, quality = 0.55: HB2 ARG 103 + HA ILE 100 OK 55 60 98 95 1.9-4.4 2.9/3548=50, 2.9/3549=44, 3.3/3461=39, 4.7/737=35...(10) HB VAL 104 - HA ILE 100 far 10 100 10 - 3.7-7.3 QB ARG 123 - HA ILE 100 far 5 99 5 - 4.3-6.4 HB3 PRO 98 - HA ILE 400 far 2 78 3 - 4.5-7.9 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.6-6.5 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 5.7-9.4 QB ARG 123 - HA ILE 400 far 0 99 0 - 7.0-10.6 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.8-8.3 HB2 PRO 109 - HA ILE 100 far 0 73 0 - 9.6-11.2 HB VAL 104 - HA ILE 400 far 0 100 0 - 9.7-15.0 Violated in 2 structures by 0.01 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 12 assignments used, quality = 0.00: HG3 GLN 101 + HB ILE 400 poor 19 96 20 - 3.0-6.7 HB2 GLN 101 + HB ILE 100 far 2 90 3 - 4.1-6.3 HB2 GLN 101 + HB ILE 400 far 0 90 0 - 4.3-6.6 HB3 PRO 97 + HB ILE 400 far 0 99 0 - 4.4-10.0 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 4.4-7.9 HG3 GLN 101 + HB ILE 100 far 0 96 0 - 4.6-7.9 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.0-5.7 QB GLU 54 + HB ILE 100 far 0 76 0 - 6.4-11.2 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 6.8-12.7 QB GLU 54 + HB ILE 400 far 0 76 0 - 7.9-14.1 QB GLU 99 + HB ILE 400 far 0 100 0 - 8.1-10.8 QG PRO 126 + HB ILE 100 far 0 65 0 - 9.7-14.5 Violated in 20 structures by 0.78 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 4.0-4.6 1613/2.1=79, 3475/2.9=67, 3477/2.9=65, 4.7/3495=54...(13) QG GLU 125 - HB ILE 100 far 0 97 0 - 5.2-11.9 QG GLU 99 - HB ILE 400 far 0 73 0 - 6.9-10.9 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.8-9.1 Violated in 0 structures by 0.00 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.50 A increased from 5.37 A): 0 out of 2 assignments used, quality = 0.00: HB2 PRO 97 + HB ILE 100 far 5 99 5 - 3.6-6.9 HB2 PRO 97 + HB ILE 400 far 2 99 3 - 5.2-9.6 Violated in 20 structures by 1.08 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 5.15 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.87: HD3 PRO 97 + HB ILE 100 OK 87 100 88 100 3.4-5.6 3378=100, 2728/631=91, 3478/2.9=73, 3327/3464=62...(20) QD ARG 103 - HB ILE 100 far 17 96 18 - 3.8-7.7 HD3 PRO 97 - HB ILE 400 far 0 100 0 - 6.4-10.0 QD ARG 124 - HB ILE 100 far 0 97 0 - 8.3-11.6 QD ARG 124 - HB ILE 400 far 0 97 0 - 9.3-17.6 Violated in 1 structures by 0.02 A. Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.8-4.8 2.9/1136=98, 3331/3463=76, 6.1=71, 1752/3464=56...(19) HA GLN 101 - HB ILE 400 far 0 100 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.50 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.95: QD ARG 103 + HA ILE 100 OK 95 97 98 100 3.2-5.5 3.3/3455=85, 2.5/3548=74, 2.5/3549=70, 4007/4005=66...(11) HD3 PRO 97 - HA ILE 100 far 0 87 0 - 5.8-6.7 HD3 PRO 97 - HA ILE 400 far 0 87 0 - 8.7-12.2 Violated in 11 structures by 0.08 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA ILE 100 far 0 65 0 - 9.9-13.8 Violated in 20 structures by 7.31 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + HB ILE 100 OK 85 100 85 100 2.1-5.2 2.1/3464=65, 3468/2.9=61, 1140/1136=61, 3470/2.9=51...(19) QD1 LEU 96 - HB ILE 400 far 0 100 0 - 5.3-7.8 Violated in 3 structures by 0.14 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.85 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + HB ILE 100 OK 95 100 95 100 2.5-5.4 3472/631=87, 2.1/3463=84, 3469/2.9=65, 3471/2.9=59...(19) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 5.2-8.0 Violated in 3 structures by 0.05 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 7 100 8 - 3.2-5.4 QD2 LEU 96 + QG2 ILE 400 far 0 100 0 - 4.8-7.2 Violated in 20 structures by 1.42 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 2 assignments used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 HG13 ILE 100 - HG12 ILE 400 far 0 99 0 - 8.3-10.9 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 7 assignments used, quality = 0.86: QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG12 ILE 100 OK 34 100 35 98 2.0-3.2 3.2=69, 422/3.9=29, 2720/1.8=26, ~631=25...(21) HB3 LEU 96 - HG12 ILE 100 far 2 87 3 - 3.1-5.1 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 5.2-9.3 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 5.2-7.4 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 6.0-8.9 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 7.5-10.3 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 2 assignments used, quality = 0.95: QD1 LEU 96 + HG12 ILE 100 OK 95 100 95 100 1.5-3.5 3951/3953=73, 3463/2.9=69, 2.1/3469=67, ~3472=66...(27) QD1 LEU 96 - HG12 ILE 400 far 0 100 0 - 6.1-8.6 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 = 0.97: QD2 LEU 96 + HG12 ILE 100 OK 97 100 98 100 1.6-4.1 3472/2.1=99, 2.1/3468=84, 1744/3953=79, 3471/1.8=72...(25) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 5.3-8.0 Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HG13 ILE 100 OK 95 100 95 100 1.4-4.4 3468/1.8=92, 3463/2.9=81, ~3472=79, 2.1/3471=75...(19) QD1 LEU 96 - HG13 ILE 400 far 0 100 0 - 6.3-9.1 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 = 0.97: QD2 LEU 96 + HG13 ILE 100 OK 97 100 98 100 2.1-4.9 3472/2.1=100, 3469/1.8=89, 2.1/3470=81, 3464/2.9=78...(18) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 5.7-8.5 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 = 0.97: QD2 LEU 96 + QD1 ILE 100 OK 97 100 98 100 1.2-2.9 3327/2728=39, 8182/8114=35, 8183/8115=32, 3469/2.1=32...(27) QD2 LEU 96 - QD1 ILE 400 far 15 100 15 - 3.2-5.4 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 3 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 4.7-9.5 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 2 out of 11 assignments used, quality = 0.51: QB GLU 99 + HG13 ILE 100 OK 34 97 35 99 3.2-5.8 2.1/3475=56, 3453/233=51, ~2230=39, ~3477=39...(14) HB2 GLN 101 + HG13 ILE 100 OK 26 100 28 95 3.0-5.6 3476/1.8=38, 4.0/3491=35, 3532/233=30, 3506/3470=28...(16) HG3 GLN 101 - HG13 ILE 100 far 12 100 13 - 3.1-6.8 HB3 PRO 97 - HG13 ILE 400 far 2 81 3 - 4.1-9.0 HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 4.3-6.0 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 4.3-9.1 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 5.3-8.6 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 5.6-8.3 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 6.6-9.7 QB GLU 99 - HG13 ILE 400 far 0 97 0 - 8.3-11.7 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 8.6-14.8 Violated in 7 structures by 0.13 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.9-4.2 3477/1.8=76, 1613/3.2=68, 3457/2.9=60, 4.7/233=54...(12) QG GLU 99 - HG13 ILE 400 far 0 89 0 - 7.2-11.0 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 7.3-13.1 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.7-11.0 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 4.31 A increased from 3.63 A): 3 out of 11 assignments used, quality = 0.96: HB2 GLN 101 + HG12 ILE 100 OK 91 99 93 99 2.8-4.4 3535/3493=52, 3506/3468=40, 3474/1.8=37, 3532/3492=33...(18) HG3 GLN 101 + HG12 ILE 100 OK 33 97 35 97 2.2-6.2 4.9/3493=40, 4102/237=39, 4092/3468=33, 1.8/4096=30...(16) QB GLU 99 + HG12 ILE 100 OK 27 89 30 100 3.7-5.9 2.1/2230=67, 4.0/3492=57, ~3475=50, 3474/1.8=48...(17) HB3 PRO 97 - HG12 ILE 100 far 9 63 15 - 3.1-6.5 HG3 GLN 101 - HG12 ILE 400 far 5 97 5 - 4.5-8.2 HB3 PRO 58 - HG12 ILE 100 far 0 96 0 - 4.7-7.2 HB3 PRO 97 - HG12 ILE 400 far 0 63 0 - 5.0-9.9 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 5.5-8.9 HB2 GLN 101 - HG12 ILE 400 far 0 99 0 - 5.5-8.5 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 9.0-14.4 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 9.2-11.9 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 4 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 2.3-4.8 3475/1.8=81, 1613/3.2=71, 3457/2.9=63, 3450/3492=55...(14) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 7.2-13.8 QG GLU 99 - HG12 ILE 400 far 0 89 0 - 7.7-11.6 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.2-10.6 Violated in 1 structures by 0.01 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 5 assignments used, quality = 0.97: HD3 PRO 97 + HG13 ILE 100 OK 97 100 98 100 1.9-3.6 2728/2.1=97, 3.0/3395=69, 3378/2.9=66, ~3375=57...(20) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 6.2-8.5 HD3 PRO 97 - HG13 ILE 400 far 0 100 0 - 6.9-10.0 QD ARG 124 - HG13 ILE 400 far 0 97 0 - 8.0-18.3 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 8.3-13.1 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 7 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 100 poor 17 63 28 - 3.4-6.2 HD3 PRO 58 + HG13 ILE 400 far 8 63 13 - 3.7-6.9 HA3 GLY 94 + HG13 ILE 400 far 0 100 0 - 6.0-9.8 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 6.0-9.1 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 7.3-10.1 HA2 GLY 94 + HG13 ILE 400 far 0 57 0 - 7.4-10.2 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 8.8-11.2 Violated in 16 structures by 0.67 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 5.15 A increased from 4.57 A): 3 out of 13 assignments used, quality = 0.96: HD2 PRO 97 + HG12 ILE 100 OK 91 98 93 100 3.8-5.3 3375=97, ~2728=83, 2.3/3386=72, 3412/2.1=69...(21) HD3 PRO 58 + HG12 ILE 400 OK 37 99 40 92 3.7-5.8 ~8117=69, ~8116=69, 1108/3377=7, 2731/2.1=5...(6) HD3 PRO 58 + HG12 ILE 100 OK 30 99 35 87 2.5-6.1 3483/2.9=78, 2731/2.1=27, 1751/3469=17, 2160/234=5 HD3 PRO 98 - HG12 ILE 400 poor 15 68 23 - 4.3-7.4 HA3 GLY 94 - HG12 ILE 400 far 6 81 8 - 4.8-8.3 HA GLU 54 - HG12 ILE 100 far 4 78 5 - 4.8-9.3 HD3 PRO 98 - HG12 ILE 100 far 3 68 5 - 4.4-7.6 HA VAL 104 - HG12 ILE 100 far 2 96 3 - 5.4-9.2 HA GLU 54 - HG12 ILE 400 far 2 78 3 - 5.3-11.2 HD2 PRO 97 - HG12 ILE 400 far 0 98 0 - 5.7-10.1 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 6.2-9.6 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.2-17.2 HA LEU 62 - HG12 ILE 100 far 0 63 0 - 9.6-14.2 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 2 assignments used, quality = 0.91: HA ILE 100 + HG12 ILE 100 OK 91 93 98 100 3.4-4.0 3.9=100 HA ILE 100 - HG12 ILE 400 far 0 93 0 - 9.5-12.8 Violated in 1 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 13 assignments used, quality = 0.00: HD3 PRO 58 - HB ILE 100 poor 12 99 30 40 3.7-7.4 2731/631=22, 1751/3464=14, 3481/2.9=11 HD3 PRO 98 - HB ILE 400 far 9 68 13 - 3.1-7.9 HD2 PRO 97 - HB ILE 100 far 2 98 3 - 4.2-7.1 HA VAL 104 - HB ILE 100 far 2 96 3 - 4.5-7.5 HD3 PRO 58 - HB ILE 400 far 0 99 0 - 5.2-7.8 HD2 PRO 97 - HB ILE 400 far 0 98 0 - 5.6-10.4 HA GLU 54 - HB ILE 100 far 0 78 0 - 6.0-10.3 HA3 GLY 94 - HB ILE 400 far 0 81 0 - 6.4-8.8 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.6-9.2 HA GLU 54 - HB ILE 400 far 0 78 0 - 7.8-14.1 QA GLY 128 - HB ILE 100 far 0 60 0 - 8.3-15.6 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 8.5-11.7 HD2 PRO 126 - HB ILE 100 far 0 95 0 - 8.7-14.8 Violated in 20 structures by 0.45 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 0 out of 8 assignments used, quality = 0.00: HA ARG 123 + QD1 ILE 100 far 13 89 15 - 3.8-8.2 HB THR 56 + QD1 ILE 400 far 0 85 0 - 5.2-10.1 HA LEU 122 + QD1 ILE 100 far 0 100 0 - 6.5-9.1 HA ALA 61 + QD1 ILE 100 far 0 99 0 - 6.7-9.9 HB THR 56 + QD1 ILE 100 far 0 85 0 - 6.9-10.2 HA ARG 123 + QD1 ILE 400 far 0 89 0 - 9.0-12.7 HA ALA 61 + QD1 ILE 400 far 0 99 0 - 9.0-11.6 HA ARG 108 + QD1 ILE 100 far 0 99 0 - 9.1-13.5 Violated in 20 structures by 1.04 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + QD1 ILE 100 OK 96 100 98 98 1.5-3.7 237=70, 2.2/3486=51, 240/3472=43, 228/2728=38...(11) QE TYR 52 - QD1 ILE 400 far 0 100 0 - 4.5-6.3 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.80 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.85: QD TYR 52 + QD1 ILE 100 OK 85 98 88 100 3.4-5.3 2.2/3485=90, 252/3472=68, 241/2728=63, 249=30...(9) QD TYR 52 - QD1 ILE 400 far 0 98 0 - 5.3-7.3 Violated in 1 structures by 0.02 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 3 out of 7 assignments used, quality = 0.93: H LEU 96 + QD1 ILE 100 OK 85 95 90 100 3.9-5.8 4.8/2728=77, 4.9/3472=75, 4.8/2731=49, 6.7/2726=37...(11) HE22 GLN 59 + QD1 ILE 100 OK 31 99 40 80 4.2-6.9 1.7/851=73, 2165/8116=18, 866/2731=9 H LEU 96 + QD1 ILE 400 OK 30 95 50 63 2.7-4.2 4101/2725=47, 1183/3504=11, 3427/3412=9, 1187=6...(7) QD PHE 92 - QD1 ILE 100 far 5 100 5 - 5.5-7.4 HE22 GLN 59 - QD1 ILE 400 lone 1 99 30 3 4.1-7.7 866/2731=2 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 6.8-8.7 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 7.4-9.7 Violated in 2 structures by 0.01 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.7-3.6 233/2.1=80, 3492/2.1=72, 1674/3.0=58, 3495/631=57...(24) H ARG 103 - QD1 ILE 100 far 2 98 3 - 4.0-6.6 H ILE 100 - QD1 ILE 400 far 0 100 0 - 5.5-7.6 H ARG 103 - QD1 ILE 400 far 0 98 0 - 6.8-9.4 Violated in 9 structures by 0.03 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 1.4-3.8 1136/631=81, 454/3488=72, 1137/2.1=70, 3491/2.1=64...(20) H GLN 101 - QD1 ILE 400 poor 20 99 20 - 4.5-6.2 H GLN 59 - QD1 ILE 100 far 7 100 8 - 4.6-7.1 H GLN 59 - QD1 ILE 400 far 2 100 3 - 4.1-6.8 H ALA 116 - QD1 ILE 100 far 2 89 3 - 4.5-8.1 H ALA 116 - QD1 ILE 400 far 0 89 0 - 7.3-10.5 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 4 assignments used, quality = 0.93: H ILE 100 + HG13 ILE 100 OK 93 96 98 100 1.8-3.1 233=95, 3492/1.8=78, 3488/2.1=66, 3495/2.9=57...(20) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.1-6.9 H ILE 100 - HG13 ILE 400 far 0 96 0 - 8.3-11.1 H ARG 103 - HG13 ILE 400 far 0 89 0 - 9.8-13.1 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 5 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.3-3.4 1136/2.9=92, 454/233=87, 5.2=82, 3489/2.1=81...(20) H GLN 59 - HG13 ILE 100 far 0 99 0 - 6.2-9.8 H ALA 116 - HG13 ILE 100 far 0 97 0 - 6.8-11.3 H GLN 59 - HG13 ILE 400 far 0 99 0 - 7.1-10.3 H GLN 101 - HG13 ILE 400 far 0 100 0 - 7.3-9.7 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 3 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.5-3.4 237=81, 233/1.8=77, 3488/2.1=62, 3.0/3482=54...(22) H ARG 103 - HG12 ILE 100 far 0 89 0 - 4.4-6.2 H ILE 100 - HG12 ILE 400 far 0 96 0 - 8.8-11.2 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 6 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.9-2.9 1136/2.9=79, 1137=75, 231/3492=73, 3.6/3482=64...(22) H ALA 116 - HG12 ILE 100 far 0 100 0 - 6.1-9.9 H GLN 59 - HG12 ILE 400 far 0 81 0 - 6.2-10.3 H GLN 59 - HG12 ILE 100 far 0 81 0 - 6.8-9.4 H GLN 101 - HG12 ILE 400 far 0 93 0 - 7.3-9.4 H ALA 116 - HG12 ILE 400 far 0 100 0 - 9.0-12.9 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 4.32 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.7-4.2 1136=99, 474/3.0=74, 231/3495=71, 3493/2.9=60...(19) H GLN 101 - HB ILE 400 far 0 99 0 - 6.4-8.0 H ALA 116 - HB ILE 100 far 0 100 0 - 6.5-9.3 H GLN 59 - HB ILE 100 far 0 93 0 - 6.8-9.3 H GLN 59 - HB ILE 400 far 0 93 0 - 7.1-10.5 H ALA 116 - HB ILE 400 far 0 100 0 - 9.8-13.2 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 4 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.4-3.7 4.0=94, 454/1136=70, 1674/2.1=68, 233/2.9=66...(20) H ARG 103 - HB ILE 100 far 5 98 5 - 4.0-5.8 H ILE 100 - HB ILE 400 far 0 100 0 - 7.7-9.7 H ARG 103 - HB ILE 400 far 0 98 0 - 8.6-10.9 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 3 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.7-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 61 98 65 96 2.9-3.9 4.0/3455=39, 235/3548=35, 244/5.4=28, 230/3497=28...(14) H ILE 100 - HA ILE 400 far 0 100 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.50 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.0-5.5 4.5/474=77, 6.9=51, 1214/6.1=45, 7.1/422=43...(18) H GLY 106 - HA ILE 100 far 0 99 0 - 7.1-8.7 H ALA 102 - HA ILE 400 far 0 81 0 - 7.5-9.8 Violated in 4 structures by 0.01 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.4-3.5 3.6=100 H ALA 116 - HA ILE 100 far 0 100 0 - 8.2-10.7 H GLN 101 - HA ILE 400 far 0 99 0 - 8.6-10.0 H GLY 127 - HA ILE 100 far 0 93 0 - 8.7-16.4 H GLN 59 - HA ILE 100 far 0 93 0 - 9.4-11.6 H GLN 59 - HA ILE 400 far 0 93 0 - 9.6-12.3 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 2 assignments used, quality = 0.00: H GLY 110 + QA GLY 428 far 0 100 0 - 9.8-28.8 H GLY 110 + QA GLY 128 far 0 100 0 - 9.9-24.5 Violated in 20 structures by 9.80 A. Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 1.4-3.0 3331=100, 3591/3501=60, 1140/2.9=47, 3506/3.0=43...(34) QD1 LEU 96 - HA GLN 401 far 0 100 0 - 5.8-8.7 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 11 assignments used, quality = 0.93: QQG VAL 104 + HA GLN 101 OK 93 95 100 99 1.4-3.0 3597=58, 3591/3331=44, 3.2/3526=37, 1.9/3598=26...(16) QD1 ILE 100 - HA GLN 101 poor 20 100 20 - 2.0-5.0 QD1 LEU 122 - HA GLN 101 far 5 90 5 - 3.4-6.8 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 4.1-7.1 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.5-9.0 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 4.8-8.3 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 4.9-5.5 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 6.5-11.5 QQG VAL 104 - HA GLN 401 far 0 95 0 - 6.8-9.1 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 7.4-11.0 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 8.8-11.7 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 2 assignments used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 1.9-4.2 2.1/3331=99, 1752=96, 3.1/3509=75, 1141/2.9=71...(30) QD2 LEU 96 - HA GLN 401 far 14 97 15 - 4.9-8.1 Violated in 1 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 96 + HG2 GLN 101 OK 91 93 98 100 1.3-3.4 4092/1.8=64, 3324=51, 3331/3.8=50, 4065/3.0=47...(30) QD1 LEU 96 - HG2 GLN 401 far 7 93 8 - 3.6-7.1 QD1 LEU 96 - QG GLN 105 far 0 61 0 - 4.4-6.2 QD1 LEU 96 - QG GLN 405 far 0 61 0 - 6.3-9.5 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 2 out of 23 assignments used, quality = 0.50: QQG VAL 104 + QG GLN 105 OK 38 62 65 93 2.1-4.1 3600/2.1=45, 3601/3.3=37, 1219/1215=34, 5.3=24...(11) QD1 ILE 100 + HG2 GLN 401 OK 20 100 25 82 1.4-5.6 2725/1.8=72, 3512/3511=18, 3472/3505=5, 3517/3.0=4...(10) QQG VAL 104 - HG2 GLN 101 poor 19 94 23 90 2.8-4.9 3501/3.8=40, 3591/3503=33, 3596=31, 3512/3511=24...(12) QD1 ILE 100 - HG2 GLN 101 far 17 100 18 - 2.8-6.3 QG2 ILE 100 - HG2 GLN 401 far 11 92 13 - 1.9-6.6 QQG VAL 104 - QG GLN 405 far 0 62 0 - 4.3-7.9 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 4.3-11.4 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 4.6-10.7 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 4.6-7.6 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 4.7-8.4 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 4.7-10.5 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 5.0-9.5 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.1-7.1 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.1-9.6 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 5.4-9.4 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 5.5-9.7 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 5.6-7.8 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.0-11.6 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.4-9.4 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 7.9-11.2 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 8.1-10.0 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 8.4-11.5 QD2 LEU 86 - QG GLN 105 far 0 70 0 - 9.0-13.6 Violated in 3 structures by 0.05 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 96 + HG2 GLN 101 OK 97 100 98 100 1.5-5.5 2.1/3503=98, ~4092=73, 1752/3.8=67, 3592/3596=63...(29) QD2 LEU 96 + HG2 GLN 401 OK 30 100 45 67 3.0-6.5 3472/3504=25, 1202/3.5=19, 910/3337=13, 1189/1183=12...(9) QD2 LEU 96 - QG GLN 405 far 0 70 0 - 5.9-9.7 QD2 LEU 96 - QG GLN 105 far 0 70 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 96 + HB2 GLN 101 OK 92 100 93 100 1.5-3.9 3331/3.0=80, 3513/1.8=76, 3503/3.0=67, 4092/3.0=61...(36) QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 5.3-7.8 QD1 LEU 96 - HB2 GLU 425 far 0 84 0 - 8.6-16.4 QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.4-13.8 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 4 assignments used, quality = 0.79: QD2 LEU 96 + HB2 GLN 101 OK 79 90 88 100 1.6-5.4 2.1/3506=94, 4064/1.8=82, ~3513=73, ~4065=72...(36) QD2 LEU 96 - HB2 GLN 401 poor 17 90 40 46 4.2-7.7 3515/1.8=13, 3505/3.0=11, 1202/4.6=9, 3472/3517=7...(8) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 9.6-14.9 QD2 LEU 96 - HB2 GLU 425 far 0 71 0 - 9.8-16.5 Violated in 8 structures by 0.17 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 14 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 38 92 45 91 2.1-5.0 1.9/3501=64, 728/738=29, 3589/3331=26, 3598=22...(9) HB2 LEU 93 - HA GLN 101 far 0 83 0 - 4.1-7.2 QB ARG 123 - HA GLN 401 far 0 76 0 - 5.6-9.2 HG LEU 118 - HA GLN 101 far 0 90 0 - 5.7-8.6 HG LEU 122 - HA GLN 101 far 0 90 0 - 5.9-8.6 HG LEU 118 - HA GLN 401 far 0 90 0 - 7.2-10.3 HB2 LEU 93 - HA GLN 401 far 0 83 0 - 7.3-13.2 HG LEU 122 - HA GLN 401 far 0 90 0 - 7.3-11.7 QB ARG 123 - HA GLN 101 far 0 76 0 - 7.5-10.1 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 7.6-11.0 HB3 GLU 125 - HA GLN 401 far 0 92 0 - 8.6-16.2 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 8.8-13.9 HB VAL 104 - HA GLN 401 far 0 92 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 4.67 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.94: HB2 LEU 96 + HA GLN 101 OK 94 99 95 100 2.8-5.1 3339=90, 3.1/3331=80, 3.1/1752=58, 1.8/3335=57...(29) QB ALA 117 - HA GLN 401 lone 1 90 30 5 2.9-7.9 3321/3331=4 HB2 LEU 96 - HA GLN 401 far 0 99 0 - 6.7-10.8 QB ALA 117 - HA GLN 101 far 0 90 0 - 7.4-9.9 QG ARG 108 - HA GLN 101 far 0 97 0 - 9.0-12.6 Violated in 2 structures by 0.03 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.2-3.0 3.0=96, 437/1.8=69, ~4089=20, 4.9/3531=19...(11) QG GLN 105 - HB3 GLN 101 far 0 60 0 - 4.1-7.3 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.9-6.7 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 5.2-13.3 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 5.6-17.4 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 5.7-7.6 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 6.3-13.2 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 6.5-10.3 HG2 GLN 101 - HB3 GLU 425 far 0 72 0 - 6.5-15.4 HG2 GLN 101 - HB3 GLN 401 far 0 100 0 - 7.9-12.3 QG GLN 105 - HB3 GLU 125 far 0 36 0 - 9.1-16.3 Violated in 1 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 1 out of 25 assignments used, quality = 0.20: QQG VAL 104 + HB3 GLN 101 OK 20 71 30 95 3.1-4.7 3501/3.0=53, 3591/3513=26, 3596/3511=26, 1211/1214=24...(15) QG2 ILE 100 - HB3 GLN 401 poor 20 100 20 - 2.7-6.9 QD1 ILE 100 - HB3 GLN 401 poor 15 89 25 68 3.0-6.5 2725/3.0=54, 3504/3.0=14, 3517/1.8=7, 1200/4.6=4...(7) QD2 LEU 122 - HB3 GLU 125 poor 8 36 23 - 2.3-7.5 QD1 ILE 100 - HB3 GLN 101 far 2 89 3 - 3.8-6.0 HB3 LEU 96 - HB3 GLN 101 far 2 76 3 - 1.2-6.9 QD1 LEU 122 - HB3 GLU 125 far 1 38 3 - 2.0-8.1 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 4.7-8.5 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 4.7-9.6 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.5-8.2 QQG VAL 104 - HB3 GLN 401 far 0 71 0 - 5.7-7.9 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.7-6.9 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 5.9-10.3 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 5.9-9.1 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.1-10.6 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 6.4-9.9 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 6.6-14.0 QD2 LEU 118 - HB3 GLN 401 far 0 87 0 - 6.8-10.8 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 6.9-13.6 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 7.2-10.9 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 7.7-10.9 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 8.5-12.4 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 8.9-17.5 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 9.2-16.3 HB3 LEU 96 - HB3 GLU 425 far 0 48 0 - 9.5-18.2 Violated in 15 structures by 0.55 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 1.8-3.6 3331/3.0=81, 4062/1.8=81, 3503/3511=75, 4092/3.0=68...(31) QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 5.4-8.4 QD1 LEU 96 - HB3 GLU 425 far 0 70 0 - 8.2-15.6 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 8.7-12.6 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 4 assignments used, quality = 0.76: QD2 LEU 96 + HB3 GLN 101 OK 76 85 90 100 3.1-5.7 2.1/3513=93, ~3506=74, ~4062=74, ~3331=69...(31) QD2 LEU 96 - HB3 GLN 401 poor 14 85 33 51 4.9-8.2 3472/3512=19, 3507/1.8=14, 3505/3.0=9, 1753/3955=8...(7) QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.5-14.2 QD2 LEU 96 - HB3 GLU 425 far 0 55 0 - 9.4-15.6 Violated in 12 structures by 0.12 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.2-3.0 3.0=100 HA GLN 101 - HB3 GLN 401 far 0 99 0 - 7.6-11.0 HA GLN 101 - HB3 GLU 425 far 0 71 0 - 8.6-16.2 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 8.8-13.9 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.73 A increased from 3.78 A): 5 out of 25 assignments used, quality = 0.97: QQG VAL 104 + HB2 GLN 101 OK 71 71 100 100 3.0-4.8 3501/3.0=79, 3512/1.8=56, 3591/3506=47, 3596/437=47...(17) QD1 ILE 100 + HB2 GLN 101 OK 59 89 68 99 2.6-5.5 3489/4.0=51, 2.1/3476=50, 2.1/3474=40, 3488/3532=36...(17) HB3 LEU 96 + HB2 GLN 101 OK 40 76 53 100 2.2-6.5 3.1/3506=66, ~3509=46, ~3513=46, ~3339=46...(32) QD1 ILE 100 + HB2 GLN 401 OK 39 89 48 93 2.7-5.7 2725/3.0=79, 3512/1.8=42, 3504/3.0=21, 1200/4.6=7...(9) QG2 ILE 100 + HB2 GLN 401 OK 30 100 40 75 3.3-6.0 ~2725=43, ~3512=25, 1675/4.6=11, ~3504=11...(8) QD2 LEU 122 - HB2 GLU 125 poor 12 44 28 - 2.8-8.6 HB3 LEU 96 - HB2 GLN 401 far 4 76 5 - 4.8-9.4 QD1 LEU 122 - HB2 GLU 125 far 3 46 8 - 3.4-9.2 QG2 ILE 100 - HB2 GLN 101 far 2 100 3 - 5.0-6.3 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.2-8.1 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 5.4-9.9 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.6-10.3 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 6.0-10.7 QQG VAL 104 - HB2 GLN 401 far 0 71 0 - 6.5-8.4 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 6.7-14.5 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 6.8-14.9 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 6.8-10.0 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.0-11.0 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 7.8-11.0 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 8.1-12.3 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 8.3-18.1 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 8.4-11.5 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 9.5-20.1 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 9.7-12.5 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 1 out of 3 assignments used, quality = 0.21: HA PRO 97 + HG2 GLN 101 OK 21 100 25 82 3.6-5.9 6.4/3503=30, 4.5/4095=28, 6.1/3337=22, 6.4/3505=19...(8) HA PRO 97 - HG2 GLN 401 far 0 100 0 - 7.6-11.7 HA PRO 97 - QG GLN 105 far 0 71 0 - 8.6-11.5 Violated in 16 structures by 0.73 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 7 assignments used, quality = 0.57: QD PHE 92 + HA GLN 101 OK 36 99 38 96 4.3-7.2 148/3331=83, 153/1752=58, 3579/3501=31, 4101/4089=16 H LEU 96 + HA GLN 101 OK 34 97 35 100 5.3-6.5 3.8/3509=70, 4.9/3331=70, 3.8/3335=59, 4.9/1752=55...(12) HE22 GLN 59 - HA GLN 401 far 5 97 5 - 4.4-10.6 HE22 GLN 59 - HA GLN 101 far 2 97 3 - 5.7-9.6 H LEU 96 - HA GLN 401 far 0 97 0 - 6.2-8.5 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.9-8.9 QD PHE 92 - HA GLN 401 far 0 99 0 - 9.0-11.6 Violated in 3 structures by 0.01 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.95 A increased from 4.40 A): 2 out of 3 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 97 100 98 100 3.6-5.1 244=97, 230/3.6=87, 486/738=71, 242/5.0=65...(15) H ILE 100 + HA GLN 101 OK 97 99 98 100 4.7-4.9 231/2.9=96, 234/3331=59, 4102/4089=57, 6.2=52...(20) H ILE 100 - HA GLN 401 far 0 99 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 11 assignments used, quality = 0.97: HE21 GLN 101 + HA GLN 101 OK 97 100 98 100 1.3-3.7 475=100, 3.5/4089=82, 1.7/477=80, 1201/3331=46...(17) HE21 GLN 101 - HA GLN 401 far 2 100 3 - 5.3-8.4 HE21 GLN 59 - HA GLN 401 far 0 99 0 - 5.6-10.1 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 5.9-10.0 H ALA 95 - HA GLN 101 far 0 97 0 - 6.3-8.8 H ALA 95 - HA GLN 401 far 0 97 0 - 6.9-9.4 H LEU 122 - HA GLN 401 far 0 81 0 - 7.1-9.5 H LEU 122 - HA GLN 101 far 0 81 0 - 7.4-8.9 H GLY 57 - HA GLN 401 far 0 99 0 - 7.5-12.3 HE21 GLN 64 - HA GLN 101 far 0 63 0 - 9.0-15.7 H GLY 57 - HA GLN 101 far 0 99 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.6-2.8 2.9=100 H ALA 116 - HA GLN 101 far 0 100 0 - 5.8-8.3 H ALA 116 - HA GLN 401 far 0 100 0 - 6.4-9.9 H GLN 59 - HA GLN 401 far 0 93 0 - 7.2-8.8 H GLN 59 - HA GLN 101 far 0 93 0 - 7.5-10.2 H GLN 101 - HA GLN 401 far 0 99 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 3 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.1-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.0-7.5 H ALA 102 - HA GLN 401 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 1 out of 5 assignments used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.0-4.1 738=82, 3.2/3501=72, 486/244=56, 3576/3598=37...(12) H GLY 121 - HA GLN 401 far 0 90 0 - 5.3-7.0 H GLY 121 - HA GLN 101 far 0 90 0 - 7.6-9.9 H ARG 124 - HA GLN 101 far 0 83 0 - 8.3-12.0 H ARG 124 - HA GLN 401 far 0 83 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.45 A increased from 4.59 A): 2 out of 9 assignments used, quality = 0.99: H ILE 100 + HB3 GLN 101 OK 95 100 95 100 4.4-5.7 231/3531=95, 4102/3.0=76, 3532/1.8=69, 234/3513=62...(16) H ARG 103 + HB3 GLN 101 OK 87 99 88 100 4.1-5.9 244/3.0=92, 458/1214=91, 242/5.6=67, 7.4=40...(9) H ILE 100 - HB3 GLU 125 far 2 72 3 - 5.7-12.8 H ARG 103 - HB3 GLU 125 far 2 70 3 - 5.1-13.1 H ARG 103 - HB3 GLU 425 far 0 70 0 - 6.1-16.7 H ILE 100 - HB3 GLN 401 far 0 100 0 - 6.4-10.8 H ILE 100 - HB3 GLU 425 far 0 72 0 - 9.3-17.2 QE PHE 47 - HB3 GLN 101 far 0 100 0 - 9.5-12.1 H ARG 103 - HB3 GLN 401 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 1.7-3.5 1214=97, 3533/1.8=79, 457/3531=58, 4104/3.0=51...(15) H ALA 102 - HB3 GLU 425 far 0 71 0 - 5.6-14.7 H GLY 106 - HB3 GLU 125 far 0 53 0 - 6.2-14.7 H GLY 106 - HB3 GLU 425 far 0 53 0 - 6.3-18.7 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.7-9.1 H ALA 102 - HB3 GLU 125 far 0 71 0 - 7.3-15.3 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 12 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.5-3.6 4.0=80, 3535/1.8=76, 457/1214=49, 4.9/3511=39...(20) H GLY 127 - HB3 GLU 125 far 1 51 3 - 3.7-7.7 H ALA 116 - HB3 GLN 101 far 0 100 0 - 6.4-10.9 H ALA 116 - HB3 GLN 401 far 0 100 0 - 6.6-11.6 H GLN 59 - HB3 GLN 401 far 0 81 0 - 6.6-10.4 H GLN 101 - HB3 GLU 125 far 0 63 0 - 7.4-13.4 H GLN 101 - HB3 GLN 401 far 0 93 0 - 7.5-11.2 H GLN 59 - HB3 GLN 101 far 0 81 0 - 7.6-12.6 H GLN 59 - HB3 GLU 125 far 0 51 0 - 7.8-16.0 H GLN 101 - HB3 GLU 425 far 0 63 0 - 8.7-16.2 H GLY 127 - HB3 GLN 401 far 0 81 0 - 9.0-17.4 H ALA 116 - HB3 GLU 125 far 0 71 0 - 9.5-17.0 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): 2 out of 7 assignments used, quality = 0.97: H ILE 100 + HB2 GLN 101 OK 95 100 95 100 3.7-4.5 231/3535=82, 4102/3.0=56, 234/3506=44, 3492/3476=34...(20) H ARG 103 + HB2 GLN 101 OK 37 99 38 99 4.5-5.9 244/3.0=77, 458/3533=66, 242/5.6=47, 3529/1.8=27...(9) H ARG 103 - HB2 GLU 125 far 0 82 0 - 5.7-13.8 H ARG 103 - HB2 GLU 425 far 0 82 0 - 6.2-17.4 H ILE 100 - HB2 GLU 125 far 0 84 0 - 6.6-14.1 H ILE 100 - HB2 GLN 401 far 0 100 0 - 7.1-9.8 H ILE 100 - HB2 GLU 425 far 0 84 0 - 9.2-18.7 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 7 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.0-3.7 1214/1.8=86, 4.4=77, 467/4.0=52, 4104/3.0=41...(18) H ALA 102 - HB2 GLU 425 far 0 77 0 - 5.7-16.0 H GLY 106 - HB2 GLU 425 far 0 49 0 - 6.0-19.5 H GLY 106 - HB2 GLU 125 far 0 49 0 - 6.4-15.6 H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.6-9.7 H ALA 102 - HB2 GLU 125 far 0 77 0 - 7.6-16.0 H LEU 62 - HB2 GLN 101 far 0 68 0 - 7.7-12.9 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 10 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 4 83 5 - 2.8-8.8 H GLY 121 + HB2 GLN 401 far 4 81 5 - 4.0-7.8 H GLY 121 + HB2 GLU 125 far 2 62 3 - 3.9-12.4 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.1-5.9 H VAL 104 + HB2 GLU 125 far 0 62 0 - 7.1-12.6 H VAL 104 + HB2 GLU 425 far 0 62 0 - 7.2-19.2 H ALA 115 + HB2 GLN 401 far 0 100 0 - 8.1-13.3 H ALA 115 + HB2 GLN 101 far 0 100 0 - 9.1-11.4 H GLY 121 + HB2 GLN 101 far 0 81 0 - 9.5-11.9 H VAL 104 + HB2 GLN 401 far 0 81 0 - 9.7-11.2 Violated in 17 structures by 0.55 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 11 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-2.6 4.0=69, 3531/1.8=65, 4.9/437=35, 457/3533=33...(18) H GLY 127 - HB2 GLU 125 far 6 44 13 - 2.2-7.1 H ALA 116 - HB2 GLN 401 far 0 95 0 - 6.0-11.1 H GLN 59 - HB2 GLU 125 far 0 44 0 - 6.7-17.0 H GLN 59 - HB2 GLN 401 far 0 60 0 - 6.8-10.1 H ALA 116 - HB2 GLN 101 far 0 95 0 - 6.9-11.0 H GLN 101 - HB2 GLN 401 far 0 78 0 - 7.9-10.4 H GLN 101 - HB2 GLU 125 far 0 59 0 - 8.0-14.5 H GLN 59 - HB2 GLN 101 far 0 60 0 - 8.0-11.6 H GLN 101 - HB2 GLU 425 far 0 59 0 - 8.4-17.3 H ALA 116 - HB2 GLU 125 far 0 75 0 - 8.6-18.4 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 9 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 4.1-6.7 HZ2 TRP 72 - HA LEU 386 far 0 67 0 - 5.1-11.0 QE PHE 47 - HA LEU 86 far 0 63 0 - 6.4-9.0 QE PHE 47 - HA LEU 386 far 0 63 0 - 6.6-11.0 H ILE 100 - HA ARG 103 far 0 100 0 - 6.7-7.7 H GLU 67 - HA LEU 386 far 0 33 0 - 9.5-12.7 H TRP 72 - HA LEU 86 far 0 62 0 - 9.8-12.7 H GLU 67 - HA LEU 86 far 0 33 0 - 9.9-12.5 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 11 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.4-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 5.0-10.4 H GLU 41 - HA LEU 86 far 0 63 0 - 6.0-11.6 H GLY 121 - HA ARG 103 far 0 99 0 - 6.6-10.4 H GLY 121 - HA ARG 403 far 0 99 0 - 7.4-10.6 H ARG 70 - HA LEU 386 far 0 62 0 - 7.6-12.3 H ARG 70 - HA LEU 86 far 0 62 0 - 7.6-10.4 H ARG 124 - HA ARG 403 far 0 63 0 - 8.1-15.6 H LEU 73 - HA LEU 86 far 0 54 0 - 8.3-12.0 H LEU 73 - HA LEU 386 far 0 54 0 - 9.4-14.0 H ALA 115 - HA LEU 386 far 0 38 0 - 9.7-13.0 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 15 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 5.5-12.0 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 5.8-8.3 HA GLU 67 - QB ARG 46 far 0 29 0 - 6.2-9.4 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.3-9.9 HA ARG 103 - HB2 ARG 424 far 0 46 0 - 6.8-16.6 HA GLU 67 - QB ARG 346 far 0 29 0 - 6.9-9.3 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 7.2-12.7 HA2 GLY 57 - HB3 ARG 103 far 0 68 0 - 7.7-13.7 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 7.7-15.1 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.3-12.2 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 8.5-12.8 HA PRO 98 - HB3 ARG 403 far 0 81 0 - 8.8-12.1 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 9.2-13.6 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 9.9-11.9 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 9 assignments used, quality = 0.89: QD1 LEU 122 + HB2 ARG 103 OK 79 85 98 95 1.5-3.0 3556/1.8=39, 4007/3.3=32, 3559/3.0=24, 3994/3568=19...(20) QD2 LEU 122 + HB2 ARG 103 OK 49 83 65 91 1.6-5.0 4008/3.3=29, 3556/1.8=27, ~3556=23, ~4007=20...(17) QQG VAL 104 - HB2 ARG 103 poor 18 90 23 88 3.2-5.1 3.2/3569=38, 5.2=25, 5.4/3568=21, ~3567=18...(13) QG2 ILE 100 - HB2 ARG 103 far 10 96 10 - 3.3-5.5 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.8-7.1 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 6.7-8.7 QD1 ILE 100 - HB2 ARG 403 far 0 99 0 - 8.2-12.0 QG2 ILE 100 - HB2 ARG 403 far 0 96 0 - 8.7-12.2 QQG VAL 104 - HB2 ARG 403 far 0 90 0 - 9.1-11.4 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 13 assignments used, quality = 0.97: HA ARG 103 + HG3 ARG 103 OK 97 100 98 100 2.6-3.9 3.9=97, 3552/2.5=65, 3545/1.8=55, 3.0/3562=55...(15) HA2 GLY 57 - HG3 ARG 123 far 3 64 5 - 3.5-6.4 HA PRO 98 - HG3 ARG 423 far 2 76 3 - 3.5-6.8 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.5-8.0 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.8-9.8 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 5.8-11.3 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 6.7-10.6 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.1-10.7 HA2 GLY 57 - HG3 ARG 103 far 0 68 0 - 7.8-13.7 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 8.0-10.5 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 8.3-14.9 HA2 GLY 57 - HG3 ARG 403 far 0 68 0 - 8.5-14.3 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 8.6-11.2 Violated in 2 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.70 A increased from 3.48 A): 2 out of 19 assignments used, quality = 0.98: HA ARG 103 + HG2 ARG 103 OK 97 100 98 100 2.4-3.8 3.9=84, 3544/1.8=69, 3.0/235=62, 3552/2.5=60...(14) HA LEU 86 + HG LEU 86 OK 42 62 68 100 2.9-4.2 3.7=100 HA PRO 98 - HG2 ARG 423 far 6 74 8 - 2.8-8.0 HA2 GLY 57 - HG2 ARG 123 far 5 62 8 - 3.8-6.2 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 4.7-8.1 HA LEU 86 - HG LEU 386 far 0 62 0 - 5.0-8.1 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 5.3-11.5 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 5.5-10.4 HA3 GLY 39 - HG LEU 86 far 0 32 0 - 6.1-11.1 HA ARG 103 - HG2 ARG 423 far 0 97 0 - 6.7-14.4 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 6.8-12.3 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.2-9.5 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 7.3-11.2 HA GLU 67 - HG LEU 386 far 0 31 0 - 7.4-12.2 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.0-12.0 HA2 GLY 57 - HG2 ARG 103 far 0 68 0 - 8.3-14.4 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 8.7-13.7 HA GLU 67 - HG LEU 86 far 0 31 0 - 8.8-13.6 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.95 A increased from 3.16 A): 2 out of 17 assignments used, quality = 0.86: QD1 LEU 122 + QD ARG 103 OK 63 65 98 99 1.8-3.9 2.1/4008=66, 4007=65, 3543/3.3=34, 3556/3.3=30...(21) QD2 LEU 122 + QD ARG 103 OK 62 63 100 98 2.4-4.0 2.1/4007=70, 4008=56, 3556/3.3=21, 3543/3.3=21...(16) QG2 ILE 100 - QD ARG 103 far 10 100 10 - 3.2-6.3 QQG VAL 104 - QD ARG 103 far 6 73 8 - 3.2-5.6 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 4.9-9.7 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 5.2-7.9 QQG VAL 104 - QD ARG 403 far 0 73 0 - 7.1-12.6 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.8-11.7 QG2 VAL 77 - QD ARG 46 far 0 93 0 - 8.0-13.7 QG2 ILE 100 - QD ARG 403 far 0 100 0 - 8.1-11.3 QD1 ILE 100 - QD ARG 403 far 0 90 0 - 8.9-10.6 QG1 VAL 77 - QD ARG 46 far 0 95 0 - 8.9-13.5 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.3-13.2 QD1 LEU 122 - QD ARG 403 far 0 65 0 - 9.3-13.7 HB3 LEU 96 - QD ARG 403 far 0 73 0 - 9.4-14.6 QD2 LEU 122 - QD ARG 403 far 0 63 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 14 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 HD2 ARG 70 - HG LEU 86 far 1 42 3 - 3.5-8.2 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 3.6-8.9 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 4.7-12.9 QD ARG 124 - HG2 ARG 403 far 0 57 0 - 5.1-16.7 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.2-10.6 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.4-9.0 HA LEU 73 - HG LEU 86 far 0 53 0 - 5.7-10.2 HA LEU 73 - HG LEU 386 far 0 53 0 - 6.2-10.0 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.2-10.3 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 7.7-14.9 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 8.5-13.6 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 8.8-13.0 HD2 ARG 108 - HG2 ARG 423 far 0 76 0 - 9.8-23.2 Violated in 0 structures by 0.00 A. Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 4.07 A increased from 3.83 A): 2 out of 18 assignments used, quality = 0.89: HA ILE 100 + HG2 ARG 103 OK 86 97 93 96 1.8-4.2 3455/2.9=56, 3549/1.8=50, 3461/2.5=38, 421=31...(10) HA ILE 100 + HG2 ARG 123 OK 23 92 38 66 2.7-6.4 ~4039=18, 3.2/625=16, 3549/1.8=15, 4005/7.9=14...(9) QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.5-6.7 HB3 SER 79 - HG LEU 86 far 0 65 0 - 5.2-11.7 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 5.4-9.6 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 6.2-10.0 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 6.6-13.7 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.0-9.6 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 7.5-12.0 HA GLN 105 - HG2 ARG 423 far 0 60 0 - 7.9-15.8 HB3 SER 79 - HG LEU 386 far 0 65 0 - 8.0-13.5 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 8.0-11.8 HA GLN 71 - HG LEU 86 far 0 44 0 - 8.9-13.5 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.4-14.3 HB3 SER 111 - HG LEU 386 far 0 63 0 - 9.4-14.0 HB3 SER 111 - HG LEU 86 far 0 63 0 - 9.5-14.4 HA GLN 105 - HG2 ARG 403 far 0 65 0 - 9.9-17.8 HA PRO 112 - HG LEU 386 far 0 46 0 - 9.9-14.5 Violated in 2 structures by 0.02 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.46 A increased from 4.19 A): 2 out of 3 assignments used, quality = 0.99: HA ILE 100 + HG3 ARG 103 OK 98 100 100 99 2.0-4.5 3455/2.9=68, 3548/1.8=67, 3461/2.5=48, 737/4.8=37...(10) HA ILE 100 + HG3 ARG 123 OK 30 98 43 72 2.8-5.6 422/3554=25, ~4039=22, 3548/1.8=18, 4005/7.9=17...(8) HA ILE 100 - HG3 ARG 423 far 0 98 0 - 8.2-12.9 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 9 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 103 far 0 57 0 - 3.8-12.0 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 4.1-9.1 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 4.8-8.5 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.7-8.8 QD ARG 124 - HG3 ARG 403 far 0 57 0 - 6.1-17.8 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.6-10.4 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 8.6-13.6 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.85 A increased from 3.42 A): 1 out of 3 assignments used, quality = 0.58: HA ARG 46 + QD ARG 46 OK 58 61 100 96 2.6-3.9 4.4=66, 2.9/661=57, ~664=38, ~1961=32...(6) HA ILE 100 - QD ARG 103 far 17 100 18 - 3.2-5.5 HA GLN 71 - QD ARG 46 far 0 55 0 - 6.7-10.9 Violated in 1 structures by 0.00 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.96: HA ARG 103 + QD ARG 103 OK 96 99 98 100 1.8-3.8 445=85, 3544/2.5=58, 3.0/3560=49, 3545/2.5=43...(14) HA GLU 99 - QD ARG 103 far 9 76 13 - 3.7-6.8 HA LEU 118 - QD ARG 103 far 2 87 3 - 3.7-9.5 HA PRO 98 - QD ARG 103 far 0 95 0 - 4.9-8.4 HA PRO 98 - QD ARG 403 far 0 95 0 - 6.9-12.0 HA LEU 118 - QD ARG 403 far 0 87 0 - 9.1-12.6 Violated in 1 structures by 0.02 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.69 A increased from 3.28 A): 5 out of 23 assignments used, quality = 0.95: QG2 ILE 100 + HG3 ARG 123 OK 68 98 90 78 1.8-3.7 4039/2.5=31, ~2729=24, 625/1.8=22, ~4026=16...(10) QD1 LEU 122 + HG3 ARG 103 OK 56 65 88 97 1.8-3.9 4007/2.5=37, 3543/2.9=33, ~4008=32, 3556/2.9=30...(19) QD2 LEU 122 + HG3 ARG 103 OK 36 63 63 92 1.9-5.6 ~4007=34, 4008/2.5=33, 3556/2.9=21, 3543/2.9=21...(14) QD2 LEU 122 + HG3 ARG 123 OK 25 59 55 76 1.8-8.1 5.1/3563=29, 4039/2.5=20, 1340/5.3=19, 6.4/1232=19...(10) QG2 ILE 100 + HG3 ARG 103 OK 22 100 30 73 2.4-5.6 422/3549=33, ~3548=24, ~3455=20, ~3461=18...(6) QD1 ILE 100 - HG3 ARG 123 far 6 86 8 - 3.5-6.5 QQG VAL 104 - HG3 ARG 103 far 2 73 3 - 1.9-5.9 QD1 LEU 122 - HG3 ARG 123 far 2 61 3 - 3.7-7.8 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 4.7-7.5 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.1-9.0 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.2-10.3 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 5.3-10.6 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 7.1-11.2 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 7.3-11.4 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 8.1-11.9 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.4-11.5 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 8.6-12.9 QG2 ILE 100 - HG3 ARG 403 far 0 100 0 - 8.7-11.3 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 8.9-12.4 QD1 ILE 100 - HG3 ARG 403 far 0 90 0 - 8.9-11.5 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 8.9-14.4 QQG VAL 104 - HG3 ARG 403 far 0 73 0 - 9.0-12.7 QD2 LEU 122 - HG3 ARG 403 far 0 63 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 4 out of 29 assignments used, quality = 0.85: 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 30 78 58 68 1.7-3.8 4039/2.5=21, 625=18, ~2729=15, 3554/1.8=14...(10) QD2 LEU 122 + HG2 ARG 103 OK 29 95 35 88 2.1-5.7 4008/2.5=33, ~4007=22, 3556/2.9=17, 3543/2.9=15...(17) QD2 LEU 122 + HG2 ARG 123 OK 21 89 35 67 1.8-7.9 5.1/3565=19, 934/3.7=17, 1340/5.3=14, 4039/2.5=13...(9) QD1 LEU 122 - HG2 ARG 103 poor 19 96 20 - 1.7-4.2 QQG VAL 104 - HG2 ARG 103 far 7 98 8 - 3.0-5.7 QG2 ILE 100 - HG2 ARG 103 far 4 85 5 - 3.1-5.4 QD1 ILE 100 - HG2 ARG 123 far 2 97 3 - 2.9-6.5 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 4.0-7.1 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 4.1-6.8 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.2-7.5 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 4.6-11.2 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.6-7.4 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 5.5-8.9 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 5.6-7.7 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 5.7-10.1 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 5.9-11.2 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.1-10.9 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 7.5-13.5 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 7.6-12.7 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 7.7-13.4 QG2 ILE 100 - HG2 ARG 403 far 0 85 0 - 7.9-10.7 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 8.0-11.9 QD1 ILE 100 - HG2 ARG 403 far 0 100 0 - 8.1-10.8 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 8.6-12.6 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 9.2-16.1 QD2 LEU 122 - HG2 ARG 403 far 0 95 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 2 out of 24 assignments used, quality = 0.96: QD1 LEU 122 + HB3 ARG 103 OK 90 96 98 97 1.7-3.4 3543/1.8=40, 4007/3.3=39, 3559/3.0=25, 3994/3566=23...(20) QD2 LEU 122 + HB3 ARG 103 OK 62 95 70 94 1.8-5.0 4008/3.3=36, 3543/1.8=25, ~3543=23, ~4007=22...(17) QQG VAL 104 - HB3 ARG 103 poor 20 98 20 - 3.3-5.2 QG2 ILE 100 - HB3 ARG 103 far 11 85 13 - 3.0-6.5 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 4.1-7.4 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 4.2-8.2 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 5.8-8.6 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 6.0-9.1 QQG VAL 104 - HB2 ARG 424 far 0 43 0 - 7.3-12.6 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 7.9-11.3 QG2 ILE 100 - HB3 ARG 403 far 0 85 0 - 8.0-11.9 QD1 ILE 100 - HB3 ARG 403 far 0 100 0 - 8.0-11.6 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 8.4-11.9 QD1 LEU 122 - HB2 ARG 424 far 0 40 0 - 8.4-15.2 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.7-10.8 QQG VAL 104 - HB3 ARG 403 far 0 98 0 - 8.8-12.3 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 9.1-15.9 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.1-12.7 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 9.2-15.9 QG2 VAL 77 - QB ARG 46 far 0 61 0 - 9.3-14.0 QD2 LEU 122 - HB2 ARG 424 far 0 40 0 - 9.5-17.7 QG1 VAL 77 - QB ARG 46 far 0 41 0 - 9.6-13.5 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 10 assignments used, quality = 0.77: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.3-2.9 2.9=100 HB3 LEU 89 + HA LEU 86 OK 25 68 48 77 2.4-5.0 1.8/1888=43, 1886=31, 4.6/408=22, 1131/3088=17...(6) HB3 LEU 86 - HA LEU 386 far 5 69 8 - 3.6-6.5 HB3 LEU 89 - HA LEU 386 far 2 68 3 - 3.6-7.9 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 6.7-11.3 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 7.2-10.0 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 7.9-12.8 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.6-3.9 242/3.0=74, 5.1=45, ~230=28, ~458=27...(13) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.1-7.7 QB ALA 42 - HA LEU 86 far 0 68 0 - 9.3-13.6 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 19 assignments used, quality = 0.91: QD1 LEU 122 + HA ARG 103 OK 73 85 93 93 1.9-3.7 4007/3552=36, 3556/3.0=35, 3543/3.0=34, 3994/3.0=28...(17) QD2 LEU 86 + HA LEU 86 OK 67 69 98 100 2.2-3.7 827=99, 3077/3.0=58, 1105/3.6=43, 2.1/830=36...(14) QD2 LEU 122 - HA ARG 103 far 10 83 13 - 3.3-5.1 QG1 VAL 88 - HA LEU 386 far 8 52 15 - 2.3-6.2 QG1 VAL 88 - HA LEU 86 far 7 52 13 - 3.1-7.5 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 4.0-8.2 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.2-5.1 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.4-7.1 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.1-8.7 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.2-9.3 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 8.1-12.3 QG2 ILE 100 - HA ARG 403 far 0 96 0 - 8.5-11.7 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 8.9-13.6 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.1-11.9 QD1 ILE 100 - HA ARG 403 far 0 99 0 - 9.1-11.5 QD2 LEU 122 - HA ARG 403 far 0 83 0 - 9.5-13.8 QG2 VAL 77 - HA LEU 386 far 0 69 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 1 out of 11 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 1.9-4.5 235/2.5=88, 3.0/3552=70, 3562/2.5=67, 3568/3.3=64...(20) H ILE 100 - QD ARG 103 far 0 100 0 - 5.7-7.0 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.5-7.9 H TRP 72 - QD ARG 46 far 0 75 0 - 7.3-10.0 H GLU 67 - QD ARG 46 far 0 75 0 - 8.3-11.1 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 8.6-11.3 H GLU 67 - QD ARG 346 far 0 75 0 - 8.8-11.1 H ARG 103 - QD ARG 403 far 0 97 0 - 9.5-16.0 QE PHE 47 - QD ARG 346 far 0 97 0 - 9.6-11.8 H ILE 100 - QD ARG 403 far 0 100 0 - 9.8-15.8 HZ2 TRP 72 - QD ARG 346 far 0 97 0 - 9.8-12.9 Violated in 1 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.00 A increased from 4.44 A): 1 out of 10 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 3.4-5.0 729=91, 3.6/3552=79, 3569/3.3=79, 486/3560=76...(13) H ARG 124 - QD ARG 103 far 12 71 18 - 3.6-9.2 H GLY 121 - QD ARG 103 far 5 97 5 - 2.9-9.8 H GLU 41 - QD ARG 46 far 0 88 0 - 7.6-8.9 H GLY 121 - QD ARG 403 far 0 97 0 - 7.7-10.6 H ARG 124 - QD ARG 403 far 0 71 0 - 7.9-15.2 H LEU 73 - QD ARG 46 far 0 87 0 - 8.3-11.2 H GLU 41 - QD ARG 346 far 0 88 0 - 8.5-15.8 H ARG 70 - QD ARG 46 far 0 87 0 - 8.8-11.5 H VAL 104 - QD ARG 403 far 0 97 0 - 9.4-17.1 Violated in 2 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 6 assignments used, quality = 0.83: H ARG 103 + HG3 ARG 103 OK 83 85 98 100 1.8-4.1 235/1.8=90, 3.0/3544=64, 1963/2.5=62, 5.0=55...(21) H ILE 100 - HG3 ARG 123 far 0 89 0 - 4.5-6.2 H ILE 100 - HG3 ARG 103 far 0 93 0 - 4.7-6.4 H ARG 103 - HG3 ARG 123 far 0 81 0 - 6.0-9.3 H ARG 103 - HG3 ARG 423 far 0 81 0 - 6.5-12.3 H ILE 100 - HG3 ARG 423 far 0 89 0 - 7.9-11.7 Violated in 1 structures by 0.03 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 1 out of 6 assignments used, quality = 0.86: H ARG 123 + HG3 ARG 123 OK 86 93 93 100 1.7-4.6 3565/1.8=79, 3.0/1232=73, 1300/2.5=58, 5.0=55...(16) H ARG 123 - HG3 ARG 103 far 10 97 10 - 3.7-7.3 H LEU 118 - HG3 ARG 103 far 0 87 0 - 7.1-11.4 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.1-11.6 H ARG 123 - HG3 ARG 403 far 0 97 0 - 9.3-14.2 H GLU 114 - HG3 ARG 103 far 0 93 0 - 9.9-16.5 Violated in 3 structures by 0.05 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 1 out of 14 assignments used, quality = 0.83: H ARG 103 + HG2 ARG 103 OK 83 85 98 100 1.7-3.6 235=84, 3562/1.8=72, 1963/2.5=59, 239/3.9=52...(17) HH2 TRP 72 - HG LEU 86 poor 13 44 30 - 2.4-6.9 HH2 TRP 72 - HG LEU 386 far 7 44 15 - 3.2-7.5 HZ2 TRP 72 - HG LEU 86 far 4 60 8 - 3.6-7.7 H ILE 100 - HG2 ARG 103 far 2 93 3 - 4.2-6.7 H ILE 100 - HG2 ARG 123 far 2 87 3 - 4.1-7.6 H ARG 103 - HG2 ARG 423 far 0 78 0 - 4.8-12.0 HZ2 TRP 72 - HG LEU 386 far 0 60 0 - 5.0-8.7 QE PHE 47 - HG LEU 86 far 0 63 0 - 6.0-10.1 H ARG 103 - HG2 ARG 123 far 0 78 0 - 6.1-11.0 H ILE 100 - HG2 ARG 423 far 0 87 0 - 6.8-11.6 QE PHE 47 - HG LEU 386 far 0 63 0 - 7.0-10.5 H GLU 67 - HG LEU 386 far 0 58 0 - 7.4-11.8 H GLU 67 - HG LEU 86 far 0 58 0 - 8.5-12.4 Violated in 1 structures by 0.02 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 7 assignments used, quality = 0.89: H ARG 123 + HG2 ARG 123 OK 89 91 98 100 2.3-4.0 3563/1.8=72, 1301=68, 1300/2.5=56, 612/2.5=50...(16) H ARG 123 - HG2 ARG 103 far 2 97 3 - 2.8-8.5 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.5-11.7 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.2-10.7 H ARG 123 - HG2 ARG 403 far 0 97 0 - 9.3-13.8 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.8-13.1 H LEU 118 - HG2 ARG 403 far 0 87 0 - 9.8-14.0 Violated in 1 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 13 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-3.6 4.0=78, 3568/1.8=76, 239/3.0=69, 235/2.9=68...(20) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.5-7.4 QE PHE 47 - QB ARG 46 far 0 56 0 - 5.6-6.7 H ARG 103 - HB2 ARG 424 far 0 46 0 - 7.0-14.8 H GLU 67 - QB ARG 46 far 0 29 0 - 7.0-8.7 H GLU 67 - QB ARG 346 far 0 29 0 - 7.3-9.9 H ILE 100 - HB2 ARG 424 far 0 45 0 - 7.4-16.3 H ILE 100 - HB2 ARG 124 far 0 45 0 - 7.8-12.5 QE PHE 47 - QB ARG 346 far 0 56 0 - 7.9-9.8 H TRP 72 - QB ARG 46 far 0 55 0 - 7.9-10.2 H ARG 103 - HB2 ARG 124 far 0 46 0 - 8.1-13.0 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 8.5-10.7 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 9.2-12.0 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 12 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 99 2.2-4.1 3569/1.8=75, 4.7=62, 486/3566=59, 3561/3.3=39...(15) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.4-3.9 4.0=95, 1338/1.8=57, 1339/2.5=43, ~573=33...(11) H ARG 124 - HB3 ARG 103 far 2 71 3 - 3.2-8.1 H GLY 121 - HB3 ARG 103 far 0 97 0 - 5.2-9.2 H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.6-10.1 H GLU 41 - QB ARG 346 far 0 53 0 - 7.4-15.3 H GLY 121 - HB3 ARG 403 far 0 97 0 - 7.8-12.0 H GLU 41 - QB ARG 46 far 0 53 0 - 8.1-9.7 H ARG 70 - QB ARG 46 far 0 52 0 - 8.2-9.8 H VAL 104 - HB2 ARG 424 far 0 41 0 - 8.8-15.8 H LEU 73 - QB ARG 46 far 0 52 0 - 8.9-11.1 H VAL 104 - HB2 ARG 124 far 0 41 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.6 4.0=72, 3566/1.8=70, 239/3.0=66, 235/2.9=65...(21) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.4-6.6 Violated in 2 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.94: H VAL 104 + HB2 ARG 103 OK 94 97 98 99 2.2-4.0 4.7=63, 486/3568=61, 3567/1.8=60, 3561/3.3=40...(15) H ARG 124 - HB2 ARG 103 far 4 71 5 - 3.6-8.1 H GLY 121 - HB2 ARG 103 far 0 97 0 - 4.5-7.9 H GLY 121 - HB2 ARG 403 far 0 97 0 - 7.4-10.9 Violated in 1 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 2 out of 6 assignments used, quality = 0.95: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-4.9 5.3=78, 3.0/3572=57, ~486=49, ~3569=43...(16) HA LEU 118 + HA VAL 104 OK 33 73 45 99 3.6-5.8 3.9/3941=73, 3.0/3586=69, 3.9/3938=62, ~3593=33...(10) HA LEU 118 - HA VAL 404 far 0 73 0 - 7.5-11.8 HA GLU 99 - HA VAL 104 far 0 89 0 - 8.1-9.8 HA PRO 98 - HA VAL 104 far 0 99 0 - 8.2-9.7 HA PRO 98 - HA VAL 404 far 0 99 0 - 9.8-12.6 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 5 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-4.1 488=100, 1.7/489=97, 2.3/3588=72, 3914/3938=61...(14) HZ PHE 92 - HA VAL 104 far 0 99 0 - 5.7-9.8 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 5.7-9.9 QD PHE 92 - HA VAL 104 far 0 87 0 - 6.7-9.8 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 6.9-11.7 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 4.9-5.4 486/3.0=99, 495/3.6=76, 6.0=76, 3583/2.3=74...(13) H ILE 100 - HA VAL 104 far 0 100 0 - 7.2-8.8 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 1.7-3.7 489=100, 1.7/488=81, 2.3/3588=51, 1240/2.3=40...(17) H GLN 107 + HA VAL 104 OK 78 81 98 99 2.9-3.7 528=68, 1235/2.3=59, 509/3.6=40, 4.4/3588=38...(11) H SER 111 - HA VAL 104 far 0 60 0 - 7.8-9.9 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.9 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 4.9-7.8 H GLY 121 - HA VAL 404 far 0 97 0 - 7.9-11.4 H ARG 124 - HA VAL 104 far 0 71 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 9 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-3.6 728=97, 726/1.9=60, 494/3577=43, 738/3598=27...(12) H ARG 124 - HB3 PRO 398 far 1 45 3 - 3.3-9.7 H GLY 121 - HB3 PRO 398 far 0 68 0 - 4.6-10.6 H GLY 121 - HB VAL 104 far 0 97 0 - 5.0-8.5 H GLY 121 - HB VAL 404 far 0 97 0 - 5.4-10.8 H VAL 104 - HB3 PRO 98 far 0 68 0 - 7.4-9.0 H ARG 124 - HB VAL 104 far 0 71 0 - 8.2-11.7 H VAL 104 - HB3 PRO 398 far 0 68 0 - 8.9-11.8 H ARG 124 - HB3 PRO 98 far 0 45 0 - 9.7-16.1 Violated in 2 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 5 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.0-4.1 1219/1.9=93, 4.4=84, 637/728=72, ~3601=45...(14) H GLN 105 - HB3 PRO 98 far 0 74 0 - 8.1-9.5 H GLU 60 - HB VAL 404 far 0 100 0 - 9.1-13.4 H GLN 105 - HB VAL 404 far 0 100 0 - 9.8-12.9 H GLU 60 - HB VAL 104 far 0 100 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.87 A increased from 3.90 A): 2 out of 7 assignments used, quality = 0.98: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.2-5.1 4.5=100 HA LEU 118 + QQG VAL 104 OK 66 73 98 92 3.6-5.2 3.0/3593=53, ~3586=44, 3.0/3595=29, 5.3/3946=19...(9) HA LEU 118 - QQG VAL 404 far 13 73 18 - 4.9-6.9 HA PRO 98 - QQG VAL 104 far 5 99 5 - 5.1-6.0 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.0-7.5 HA PRO 98 - QQG VAL 404 far 0 99 0 - 7.2-8.9 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 5.00 A increased from 4.71 A): 2 out of 8 assignments used, quality = 0.85: HE22 GLN 107 + QQG VAL 104 OK 65 65 100 100 2.6-5.1 ~489=64, 488/2.3=56, ~3588=45, 1.7/3584=39...(12) QD PHE 92 + QQG VAL 104 OK 56 98 58 99 2.5-5.2 148/3591=83, 2.2/3580=76, 153/3592=59, 1687/1681=36...(6) HE22 GLN 59 - QQG VAL 404 far 12 95 13 - 3.6-7.0 H LEU 96 - QQG VAL 404 far 2 99 3 - 5.3-8.2 HE22 GLN 59 - QQG VAL 104 lone 0 95 43 1 4.1-6.4 H LEU 96 - QQG VAL 104 far 0 99 0 - 5.6-6.4 QD PHE 92 - QQG VAL 404 far 0 98 0 - 6.6-9.0 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.96: QE PHE 92 + QQG VAL 104 OK 96 100 100 96 2.0-4.9 165/3591=81, 167/3592=48, 1688/1681=36, 2.2/3579=34 QE PHE 92 - QQG VAL 404 far 0 100 0 - 5.8-7.6 QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.9-10.3 Violated in 2 structures by 0.02 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.6-2.3 3.5=100 H GLN 105 - QQG VAL 404 far 0 100 0 - 7.5-10.4 H GLU 60 - QQG VAL 104 far 0 100 0 - 7.5-8.7 H GLU 60 - QQG VAL 404 far 0 100 0 - 7.6-9.2 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 8 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.4-2.8 3.2=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 3.6-4.7 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.3-6.2 H GLY 121 - QQG VAL 404 far 0 100 0 - 4.3-6.7 H ALA 115 - QQG VAL 404 far 0 81 0 - 5.8-8.1 H GLY 128 - QQG VAL 104 far 0 63 0 - 6.3-14.7 H GLY 128 - QQG VAL 404 far 0 63 0 - 6.7-17.7 H VAL 104 - QQG VAL 404 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 2 out of 5 assignments used, quality = 0.98: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.0-4.7 486/3.2=86, 239/4.5=66, 244/3501=66, 3.6/1586=64...(21) H ILE 100 + QQG VAL 104 OK 22 100 23 97 4.5-5.9 234/3591=60, 284/3592=47, 6.2/3501=37, ~737=31...(13) H ILE 100 - QQG VAL 404 far 0 100 0 - 8.4-11.2 QE PHE 47 - QQG VAL 104 far 0 100 0 - 8.6-10.1 H ARG 103 - QQG VAL 404 far 0 97 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.9-4.5 489/2.3=83, ~488=64, ~3571=53, ~3588=46...(16) H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.5-4.4 528/2.3=86, 1235=61, 509/1219=60, 490/5.6=48...(12) H SER 111 - QQG VAL 104 poor 6 83 30 24 4.1-6.4 1263/1681=21, 8.4/3597=2, 7.5/3595=2 HE21 GLN 107 - QQG VAL 404 far 0 96 0 - 7.6-11.5 H SER 111 - QQG VAL 404 far 0 83 0 - 8.3-11.5 H GLN 107 - QQG VAL 404 far 0 96 0 - 9.2-12.9 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): 1 out of 3 assignments used, quality = 0.22: H LEU 122 + QQG VAL 104 OK 22 89 93 26 4.0-5.9 616/3946=26 H LEU 122 - QQG VAL 404 far 2 89 3 - 5.8-8.7 HE21 GLN 64 - QQG VAL 104 far 0 97 0 - 8.1-13.1 Violated in 4 structures by 0.04 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 4 assignments used, quality = 0.72: HB3 LEU 118 + HA VAL 104 OK 72 100 73 99 1.7-3.2 3.1/3941=80, 3.1/3938=68, 1239/489=48, 3593/2.3=47...(9) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.2-6.8 QB ALA 102 - HA VAL 404 far 0 83 0 - 8.7-12.1 HB3 LEU 118 - HA VAL 404 far 0 100 0 - 9.4-13.9 Violated in 15 structures by 0.41 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: QG GLU 125 + HA VAL 104 far 0 63 0 - 6.3-12.5 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.0-9.8 QG GLU 125 + HA VAL 404 far 0 63 0 - 8.6-20.2 Violated in 20 structures by 3.65 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 5.49 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.95: QG GLN 107 + HA VAL 104 OK 95 100 95 100 3.3-4.9 2.3/489=94, 2.3/488=93, 3936/3941=87, 3934/3938=72...(11) HG3 GLN 59 - HA VAL 104 far 0 96 0 - 8.0-10.8 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.47 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.87: QD1 LEU 96 + HB VAL 104 OK 87 100 88 100 2.4-4.6 3591/1.9=99, ~3592=56, 1754/3955=48, 1220/3577=47...(9) QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 5.6-8.5 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 6.5-7.6 QD1 LEU 96 - HB VAL 404 far 0 100 0 - 7.5-9.2 Violated in 5 structures by 0.16 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.62: QD1 LEU 96 + HA VAL 104 OK 62 100 63 100 4.3-6.2 3591/2.3=100, 3589/3.0=86, 1220/3.6=75, 3356/3.0=75 QD1 LEU 96 - HA VAL 404 far 0 100 0 - 8.9-10.7 Violated in 19 structures by 0.58 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 96 + QQG VAL 104 OK 86 100 93 93 1.5-2.4 2.1/3592=37, 3331/3501=33, 3589/1.9=32, 1220/1219=24...(15) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 5.3-7.1 Violated in 11 structures by 0.14 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.77: QD2 LEU 96 + QQG VAL 104 OK 77 100 78 100 2.4-3.8 2.1/3591=94, ~3589=46, 1752/3501=42, ~3590=32...(14) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 4.9-7.1 Violated in 13 structures by 0.29 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 4.20 A increased from 3.36 A): 2 out of 6 assignments used, quality = 0.90: HB3 LEU 118 + QQG VAL 104 OK 84 92 98 94 1.5-3.4 3586/2.3=48, ~3941=36, ~3938=35, 1.8/3595=30...(11) QB ALA 102 + QQG VAL 104 OK 40 100 40 100 4.1-4.9 2.1/1586=70, 3558/4.5=46, 242/3583=42, 5.0/3501=42...(17) HB3 LEU 118 - QQG VAL 404 far 0 92 0 - 6.2-8.4 QB ALA 102 - QQG VAL 404 far 0 100 0 - 6.5-9.4 QB ALA 55 - QQG VAL 404 far 0 87 0 - 8.4-11.7 QB ALA 55 - QQG VAL 104 far 0 87 0 - 8.8-11.6 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 13 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 poor 17 73 23 - 2.2-4.2 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.1-4.7 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.2-5.1 QB ARG 123 - QQG VAL 404 far 0 99 0 - 5.3-9.1 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 5.7-7.9 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.2-7.7 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 6.8-7.7 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 7.3-11.1 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 7.3-9.5 HB VAL 104 - QQG VAL 404 far 0 100 0 - 7.5-10.1 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 7.7-10.0 HB2 ARG 103 - QQG VAL 404 far 0 60 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.63 A increased from 3.23 A): 2 out of 21 assignments used, quality = 0.95: QB GLN 105 + QQG VAL 104 OK 91 99 93 99 2.8-3.7 2.5/3601=63, 1216/1219=63, 3600=59, 2.1/3504=35...(12) HB2 LEU 118 + QQG VAL 104 OK 49 85 68 86 1.9-4.5 1.8/3593=39, ~3586=30, ~3941=26, ~3938=25...(11) HG2 PRO 109 - QQG VAL 104 lone 8 100 58 14 1.5-4.6 2.3/3597=7, 1685/1681=7 QB GLU 114 - QQG VAL 104 far 5 96 5 - 3.7-5.8 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 4.7-6.9 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 5.0-6.3 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.2-7.4 HB2 LEU 118 - QQG VAL 404 far 0 85 0 - 5.4-7.9 QB GLN 105 - QQG VAL 404 far 0 99 0 - 5.7-9.2 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.7-7.3 QB GLN 59 - QQG VAL 404 far 0 99 0 - 5.8-7.2 QB GLU 114 - QQG VAL 404 far 0 96 0 - 6.0-8.5 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.1-7.3 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 7.1-11.2 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 7.2-9.7 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 8.2-10.8 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.2-9.1 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 8.2-11.5 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 8.4-10.5 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 8.8-11.0 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.77 A increased from 4.01 A): 1 out of 10 assignments used, quality = 0.94: HG2 GLN 101 + QQG VAL 104 OK 94 100 95 99 2.8-4.9 3.8/3501=73, 3503/3591=68, 3511/3512=35, 3505/3592=34...(14) HB2 PRO 58 - QQG VAL 404 poor 15 73 20 - 4.2-7.5 HB2 PRO 58 - QQG VAL 104 far 4 73 5 - 4.8-6.0 HG2 GLU 114 - QQG VAL 104 far 2 81 3 - 5.1-6.7 HG2 GLN 101 - QQG VAL 404 far 0 100 0 - 5.6-7.8 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 6.8-7.7 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 7.8-10.5 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 8.6-10.4 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 9.3-12.3 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 10.0-11.8 Violated in 1 structures by 0.01 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.87: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.4-3.0 3501=82, 738/3.2=46, 3500/3591=44, 3598/1.9=38...(15) HD3 PRO 109 - QQG VAL 104 poor 11 83 50 26 2.9-4.7 529/1235=10, 3671/1681=9, 2.3/3595=4, 8.4/3609=3 HA GLN 101 - QQG VAL 404 far 0 87 0 - 6.8-9.1 HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 7.3-11.4 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.97 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.85: HA GLN 101 + HB VAL 104 OK 85 87 98 100 2.1-5.0 3597/1.9=88, 738/728=78, 3500/3589=56, 516/3577=48...(9) HD3 PRO 109 - HB VAL 104 far 6 83 8 - 3.8-8.0 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.7-7.5 HA GLN 101 - HB3 PRO 398 far 0 58 0 - 7.9-10.5 HA GLN 101 - HB VAL 404 far 0 87 0 - 9.1-11.7 Violated in 1 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 27 assignments used, quality = 0.36: QD1 LEU 93 + QG GLN 105 OK 36 68 60 89 1.7-3.5 1230/2.3=34, 3273=32, 3279/460=29, 1224/2.3=23...(9) HB3 LEU 96 - HG2 GLN 101 poor 17 62 28 - 1.8-5.8 QD1 ILE 100 - HG2 GLN 401 poor 9 34 28 - 1.4-5.6 QG2 ILE 100 - HG2 GLN 401 far 8 64 13 - 1.9-6.6 QD1 ILE 100 - HG2 GLN 101 far 6 34 18 - 2.8-6.3 QD1 LEU 93 - HG2 GLN 101 far 3 39 8 - 2.7-7.4 QD2 LEU 118 - QG GLN 405 far 2 99 3 - 3.6-7.0 HB3 LEU 96 - HG2 GLN 401 far 0 62 0 - 3.7-8.8 QD1 LEU 118 - QG GLN 405 far 0 76 0 - 3.8-7.2 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 3.9-6.1 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 4.6-7.6 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 4.7-10.5 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 5.4-9.4 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 5.5-9.7 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 6.1-8.3 QD1 LEU 93 - HG2 GLN 401 far 0 39 0 - 6.1-11.4 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 6.3-9.6 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.5-9.3 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.6-9.0 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 7.2-9.7 QD1 LEU 93 - QG GLN 405 far 0 68 0 - 7.3-12.1 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 7.9-11.2 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.1-10.7 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 8.1-10.0 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 8.4-12.7 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 8.4-11.5 QD2 LEU 86 - QG GLN 105 far 0 85 0 - 9.0-13.6 Violated in 3 structures by 0.01 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.63 A increased from 3.42 A): 1 out of 11 assignments used, quality = 0.54: QQG VAL 104 + QB GLN 105 OK 54 60 93 97 2.8-3.7 3.5/1216=59, 4.7=47, 3.2/3604=32, 3504/2.1=30...(11) QD2 LEU 118 - QB GLN 405 far 0 93 0 - 5.0-8.6 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 5.3-9.5 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 5.6-9.0 QQG VAL 104 - QB GLN 405 far 0 60 0 - 5.7-9.2 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 6.0-9.3 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 6.2-10.2 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 6.2-8.0 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 7.5-8.7 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 8.3-12.8 HB3 LEU 96 - QB GLN 405 far 0 85 0 - 9.2-13.3 Violated in 4 structures by 0.01 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 10 assignments used, quality = 0.95: QQG VAL 104 + HA GLN 105 OK 95 100 98 97 2.5-3.7 1219/3.0=59, 4.7=43, 3595/2.5=36, 5.3/460=28...(12) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.6-6.9 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 6.2-10.5 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.8-9.4 QQG VAL 104 - HA GLN 405 far 0 100 0 - 7.0-10.5 QG2 ILE 100 - HA GLN 405 far 0 60 0 - 7.5-12.2 QD1 ILE 100 - HA GLN 405 far 0 98 0 - 7.6-11.1 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 7.7-11.5 QD2 LEU 122 - HA GLN 405 far 0 100 0 - 8.2-12.0 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 8.7-10.0 Violated in 1 structures by 0.01 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 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 2.0-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 5.03 A increased from 4.24 A): 1 out of 6 assignments used, quality = 0.89: H VAL 104 + QB GLN 105 OK 89 89 100 100 3.9-4.9 494/1216=92, 3.2/3600=86, 6.0=58, ~3601=51...(11) H GLY 121 - QB GLN 405 lone 0 89 45 1 2.1-6.1 H ARG 124 - QB GLN 405 far 0 85 0 - 5.5-11.5 H VAL 104 - QB GLN 405 far 0 89 0 - 9.1-13.1 H ARG 124 - QB GLN 105 far 0 85 0 - 9.2-13.1 H GLY 121 - QB GLN 105 far 0 89 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.88 A increased from 3.65 A): 1 out of 6 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 1.9-3.8 1216/2.1=90, 1215=90, 3.0/460=71, 1219/5.3=34...(12) H GLN 105 - HG2 GLN 101 far 0 65 0 - 5.1-7.7 H GLU 60 - HG2 GLN 401 far 0 66 0 - 8.3-12.0 H GLU 60 - HG2 GLN 101 far 0 66 0 - 8.8-13.0 H GLN 105 - QG GLN 405 far 0 99 0 - 9.2-13.4 H GLN 105 - HG2 GLN 401 far 0 65 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.50 A increased from 4.96 A): 1 out of 11 assignments used, quality = 0.87: QG GLN 105 + QA GLY 106 OK 87 87 100 100 2.9-5.3 5.5=98, 1215/5.2=63, 460/4.5=61, 4108/2.5=38...(6) HB2 PRO 98 - QA GLY 421 far 4 56 8 - 5.4-10.5 HG2 GLN 101 - QA GLY 421 far 3 67 5 - 2.9-7.9 QG GLN 105 - QA GLY 421 lone 0 55 48 1 1.6-6.4 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 8.4-10.5 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.9-11.0 QG GLN 105 - QA GLY 406 far 0 87 0 - 9.7-13.8 HB2 PRO 98 - QA GLY 106 far 0 89 0 - 9.7-11.5 HG2 GLU 60 - QA GLY 121 far 0 44 0 - 9.8-13.1 HG2 GLN 101 - QA GLY 121 far 0 67 0 - 9.9-13.4 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 1 out of 21 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.5-4.5 4003=99, 1324/2.5=94, 1318/2.5=72, ~3995=62...(16) HB3 GLN 101 - QA GLY 421 poor 13 65 20 - 3.7-7.3 HB3 ARG 103 - QA GLY 106 far 9 73 13 - 4.8-6.8 HB3 GLU 125 - QA GLY 121 poor 8 69 45 25 2.0-9.3 1337/8.2=20, 563/4.4=5 HG LEU 122 - QA GLY 106 far 2 99 3 - 3.5-9.0 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 5.6-13.9 HG LEU 118 - QA GLY 121 far 0 69 0 - 5.9-6.8 HB VAL 104 - QA GLY 421 far 0 43 0 - 5.9-11.2 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.0-6.9 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.1-8.8 HB3 GLU 125 - QA GLY 406 far 0 100 0 - 6.2-17.9 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.2-8.8 HG LEU 118 - QA GLY 106 far 0 99 0 - 6.8-8.3 HB3 ARG 103 - QA GLY 421 far 0 44 0 - 6.9-11.5 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 7.4-10.6 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.8-10.1 HB3 GLU 113 - QA GLY 121 far 0 48 0 - 8.7-11.1 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 8.8-12.5 HG LEU 118 - QA GLY 421 far 0 69 0 - 9.2-13.3 HG LEU 122 - QA GLY 406 far 0 99 0 - 9.4-13.5 HG LEU 118 - QA GLY 406 far 0 99 0 - 9.7-13.2 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 6 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.5-5.7 5.2=100 HB3 LEU 122 - QA GLY 106 far 4 78 5 - 5.2-8.9 HG12 ILE 100 - QA GLY 421 far 0 61 0 - 7.0-10.9 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 7.3-9.6 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.1-11.3 QB ALA 95 - QA GLY 421 far 0 50 0 - 9.4-12.9 Violated in 19 structures by 0.12 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 20 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.6-5.1 1235/2.6=75, 5.9=68, 3601/4.5=67, 1219/5.2=64...(13) QD2 LEU 122 + QA GLY 121 OK 59 61 98 100 3.4-5.3 3991/2.5=88, 2.1/4003=86, 5.6=80, ~1324=79...(23) QD1 LEU 122 + QA GLY 121 OK 59 62 95 100 4.5-5.4 3995/2.5=90, 2.1/4003=86, 5.6=80, ~1324=79...(19) QD1 LEU 122 - QA GLY 106 poor 20 95 70 29 2.1-5.9 452/7.3=9, 726/8.1=8, 1240/506=7, 1235/2.6=5 QQG VAL 104 - QA GLY 421 far 10 65 15 - 4.6-7.1 QG2 ILE 100 - QA GLY 121 far 7 55 13 - 5.0-6.5 QQG VAL 104 - QA GLY 121 far 7 65 10 - 4.8-6.8 QD2 LEU 122 - QA GLY 106 lone 1 93 28 5 3.2-7.4 ~1235=4 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 6.0-7.9 QD1 ILE 100 - QA GLY 421 far 0 70 0 - 6.7-10.1 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 6.9-10.5 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 7.1-10.7 QG2 ILE 100 - QA GLY 421 far 0 55 0 - 7.7-10.3 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.9-9.4 QD2 LEU 122 - QA GLY 421 far 0 61 0 - 8.1-11.7 QG2 ILE 100 - QA GLY 406 far 0 87 0 - 8.7-12.3 QD2 LEU 122 - QA GLY 406 far 0 93 0 - 8.7-12.4 QQG VAL 104 - QA GLY 406 far 0 97 0 - 9.0-12.2 QD1 LEU 122 - QA GLY 406 far 0 95 0 - 9.4-12.8 QD1 ILE 100 - QA GLY 406 far 0 100 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + QA GLY 421 far 0 46 0 - 7.1-12.0 Violated in 20 structures by 15.96 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 7 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 56 87 68 96 2.8-5.3 1.7/503=58, 506=48, ~1232=43, 508/4.4=32...(9) HE21 GLN 107 - QA GLY 121 far 4 55 8 - 3.7-7.2 H GLN 107 - QA GLY 421 far 0 69 0 - 6.3-11.0 H GLN 107 - QA GLY 121 far 0 69 0 - 7.5-9.8 HE21 GLN 107 - QA GLY 421 far 0 55 0 - 8.4-12.6 H SER 111 - QA GLY 106 far 0 93 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.8 2.5=100 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 5.1-8.8 H LEU 122 - QA GLY 106 far 0 100 0 - 5.5-10.5 H LEU 122 - QA GLY 406 far 0 100 0 - 8.2-12.3 HE21 GLN 101 - QA GLY 121 far 0 37 0 - 9.0-12.3 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 9.2-10.9 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 11 assignments used, quality = 0.66: H GLY 121 + QA GLY 121 OK 66 66 100 100 2.2-2.2 2.5=100 H ARG 124 - QA GLY 121 poor 15 39 38 - 3.0-6.2 H VAL 104 - QA GLY 106 far 0 98 0 - 5.1-5.7 H VAL 104 - QA GLY 421 far 0 66 0 - 5.5-9.7 H GLY 121 - QA GLY 406 far 0 98 0 - 5.9-9.9 H GLY 121 - QA GLY 106 far 0 98 0 - 7.0-11.7 H VAL 104 - QA GLY 121 far 0 66 0 - 7.3-8.8 H ARG 124 - QA GLY 406 far 0 65 0 - 7.7-15.2 H ARG 124 - QA GLY 106 far 0 65 0 - 8.3-12.8 H ALA 115 - QA GLY 106 far 0 63 0 - 8.9-10.9 H ALA 115 - QA GLY 121 far 0 37 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.2-4.5 597/2.5=96, 5.1=92, 594/2.5=79, 1494/5.3=58...(11) H ASP 120 - QA GLY 406 far 0 98 0 - 7.5-10.9 H ASP 120 - QA GLY 106 far 0 98 0 - 7.9-11.7 H ALA 55 - QA GLY 121 far 0 70 0 - 9.4-12.8 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 10 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.7-2.7 3935=99, 2.1/3933=70, 3936/2.1=65, ~3934=37...(13) QD2 LEU 118 + QB GLN 107 OK 97 97 100 100 1.8-3.7 3933=97, 2.1/3935=74, 3934/2.1=59, ~3936=39...(12) QD1 LEU 93 - QB GLN 407 far 0 97 0 - 5.1-8.7 QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.3-6.9 QD2 LEU 118 - QB GLN 407 far 0 97 0 - 6.6-12.4 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.5-9.2 QD1 LEU 118 - QB GLN 407 far 0 99 0 - 8.8-13.1 HB3 LEU 96 - QB GLN 407 far 0 100 0 - 9.4-14.4 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 9.5-13.3 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.7-12.4 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 2 assignments used, quality = 0.62: HD3 PRO 109 + QB GLN 107 OK 62 73 93 91 3.3-5.0 529/3.3=60, 6.6=45, 3670/3935=31, 3670/3933=23 HD3 PRO 109 - QB GLN 407 far 0 73 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 18 assignments used, quality = 0.00: QD1 LEU 122 + HA GLN 107 far 0 96 0 - 3.6-6.6 QQG VAL 104 + HA ARG 108 far 0 57 0 - 4.3-6.1 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 4.5-8.8 QQG VAL 104 + HA GLN 107 far 0 98 0 - 4.8-6.3 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 5.0-7.0 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 6.7-9.9 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 6.8-8.9 QQG VAL 104 + HA ARG 408 far 0 57 0 - 6.9-12.3 QQG VAL 104 + HA ALA 61 far 0 93 0 - 7.2-10.4 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 7.3-10.1 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 7.8-11.1 QD1 LEU 122 + HA ARG 408 far 0 54 0 - 8.6-14.0 QD1 ILE 100 + HA ALA 361 far 0 96 0 - 9.0-11.6 QD1 ILE 100 + HA ARG 108 far 0 61 0 - 9.1-13.5 QG2 ILE 100 + HA ALA 61 far 0 78 0 - 9.6-12.8 QD2 LEU 122 + HA ARG 408 far 0 53 0 - 9.8-15.3 QQG VAL 104 + HA ALA 361 far 0 93 0 - 9.8-12.2 QG1 VAL 88 + HA ARG 108 far 0 34 0 - 10.0-13.4 Violated in 20 structures by 0.85 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.90 A increased from 3.28 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 118 + QG GLN 107 OK 97 97 100 100 1.9-4.1 3934=94, 3933/2.1=77, 2.1/3936=75, 3914/2.3=50...(16) QD1 LEU 118 + QG GLN 107 OK 94 99 95 100 1.8-3.6 3936=99, 3935/2.1=81, 2.1/3934=69, ~3933=47...(18) QD1 LEU 93 - QG GLN 407 far 0 97 0 - 6.0-8.8 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 7.0-8.6 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.9-10.0 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 8.2-14.1 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 8.7-13.4 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 0 63 0 - 7.4-9.4 QD1 LEU 96 + QG GLN 407 far 0 63 0 - 8.7-11.4 Violated in 20 structures by 3.63 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 124 + HA GLN 107 far 0 69 0 - 8.8-15.9 QD ARG 124 + HA GLN 407 far 0 69 0 - 9.2-19.3 QD ARG 124 + HA ARG 408 far 0 49 0 - 9.8-19.2 Violated in 20 structures by 6.86 A. Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.3 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.6-3.3 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.4-7.4 H GLN 107 - QB GLN 407 far 0 100 0 - 9.8-15.8 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 4 assignments used, quality = 0.00: H LEU 118 + QB GLN 107 far 9 89 10 - 4.6-5.9 H LEU 118 + QB GLN 407 far 0 89 0 - 7.0-11.8 H GLU 114 + QB GLN 107 far 0 81 0 - 7.5-8.5 H GLU 114 + QB GLN 407 far 0 81 0 - 9.2-13.5 Violated in 20 structures by 1.12 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.7-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 21 85 30 82 3.4-5.5 1.7/504=38, 5.3=33, ~1232=27, 506/4.4=21...(8) H GLN 107 - HA ARG 108 far 1 60 3 - 4.0-4.8 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 4.4-8.6 H SER 111 - HA ARG 108 far 0 53 0 - 5.8-6.6 H SER 111 - HA GLN 107 far 0 95 0 - 9.0-9.8 H SER 111 - HA ARG 408 far 0 53 0 - 9.2-15.6 HE21 GLN 107 - HA ARG 408 far 0 45 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 4 assignments used, quality = 0.99: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.5-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 66 95 70 99 3.1-4.0 1233/2.1=73, 1232=68, 491/4.5=35, ~503=23...(16) H SER 111 - QG GLN 107 far 0 81 0 - 7.7-9.3 H GLN 107 - QG GLN 407 far 0 95 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.1-3.5 3.5=100 H PHE 47 - HG3 GLN 364 far 0 97 0 - 5.7-10.5 H PHE 47 - HG3 GLN 64 far 0 97 0 - 6.4-10.1 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 7.2-11.8 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 8 assignments used, quality = 0.00: H ALA 95 + HG3 GLN 64 far 0 99 0 - 4.4-10.9 H PHE 47 + HG3 GLN 364 far 0 63 0 - 5.7-10.5 H PHE 47 + HG3 GLN 64 far 0 63 0 - 6.4-10.1 H ALA 95 + HG3 GLN 364 far 0 99 0 - 7.0-11.4 HE21 GLN 101 + HG3 GLN 64 far 0 100 0 - 7.8-15.3 H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.2-12.2 HE21 GLN 59 + HG3 GLN 364 far 0 100 0 - 8.4-13.3 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 9.2-12.4 Violated in 20 structures by 3.60 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 9 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 4.8-7.0 QQG VAL 104 + QG ARG 408 far 0 96 0 - 6.5-12.2 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 7.4-9.9 QD1 LEU 122 + QG ARG 408 far 0 92 0 - 7.7-13.5 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 8.4-11.8 QD1 ILE 100 + QG ARG 108 far 0 100 0 - 8.8-13.8 QD2 LEU 122 + QG ARG 408 far 0 90 0 - 8.8-14.6 QG2 ILE 100 + QG ARG 408 far 0 90 0 - 9.5-15.7 QD1 ILE 100 + QG ARG 408 far 0 100 0 - 9.7-14.6 Violated in 20 structures by 1.91 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 2 assignments used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 ARG 108 - QG ARG 408 far 0 100 0 - 8.3-19.4 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 3 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 7.8-12.0 HD2 ARG 108 - QG ARG 408 far 0 100 0 - 7.8-18.2 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 8 assignments used, quality = 0.00: HA GLN 105 + QG ARG 108 far 11 87 13 - 3.9-6.8 QA GLY 121 + QG ARG 408 far 2 92 3 - 4.3-11.3 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.1-10.0 HB3 SER 111 + QG ARG 408 far 0 100 0 - 7.3-15.3 QA GLY 127 + QG ARG 108 far 0 73 0 - 7.6-20.8 QA GLY 127 + QG ARG 408 far 0 73 0 - 8.2-23.2 HA PRO 112 + QG ARG 408 far 0 96 0 - 9.0-16.5 HA PRO 112 + QG ARG 108 far 0 96 0 - 9.7-11.6 Violated in 20 structures by 1.15 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-2.7 3.4=100 HA GLN 107 - QG ARG 108 poor 9 97 23 42 3.3-6.1 6.3=23, 3648/2.5=16, 3647/2.5=9 HB2 SER 111 - QG ARG 408 far 0 99 0 - 7.5-16.8 HA GLN 107 - QG ARG 408 far 0 97 0 - 8.0-17.3 HA LEU 122 - QG ARG 408 far 0 99 0 - 8.4-15.5 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.4-11.2 HA ARG 108 - QG ARG 408 far 0 100 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 18 assignments used, quality = 0.00: QD1 LEU 122 + HA GLN 107 far 1 51 3 - 3.6-6.6 QQG VAL 104 + HA ARG 108 far 0 96 0 - 4.3-6.1 QD2 LEU 122 + HA GLN 107 far 0 49 0 - 4.5-8.8 QQG VAL 104 + HA GLN 107 far 0 54 0 - 4.8-6.3 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 5.0-7.0 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 6.7-9.9 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 6.8-8.9 QQG VAL 104 + HA ARG 408 far 0 96 0 - 6.9-12.3 QQG VAL 104 + HA ALA 61 far 0 67 0 - 7.2-10.4 QG1 VAL 88 + HA ALA 361 far 0 49 0 - 7.3-10.1 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 7.8-11.1 QD1 LEU 122 + HA ARG 408 far 0 92 0 - 8.6-14.0 QD1 ILE 100 + HA ALA 361 far 0 74 0 - 9.0-11.6 QD1 ILE 100 + HA ARG 108 far 0 100 0 - 9.1-13.5 QG2 ILE 100 + HA ALA 61 far 0 62 0 - 9.6-12.8 QD2 LEU 122 + HA ARG 408 far 0 90 0 - 9.8-15.3 QQG VAL 104 + HA ALA 361 far 0 67 0 - 9.8-12.2 QG1 VAL 88 + HA ARG 108 far 0 76 0 - 10.0-13.4 Violated in 19 structures by 0.38 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.96: HA ARG 108 + HD2 ARG 108 OK 96 100 100 96 2.0-3.8 3636/1.8=63, 3.0/3644=61, 5.1=42, ~3641=37 HA GLN 107 - HD2 ARG 108 far 5 97 5 - 3.7-7.3 HA GLN 107 - HD2 ARG 408 far 0 97 0 - 7.5-18.0 HA LEU 122 - HD2 ARG 408 far 0 99 0 - 7.7-18.4 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 8.6-16.4 HA ARG 108 - HD2 ARG 408 far 0 100 0 - 8.7-19.0 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.3-4.3 1273=92, 3635/1.8=87, 3.0/3641=70, ~3644=47 HA GLN 107 - HD3 ARG 108 far 5 97 5 - 4.2-7.3 HA GLN 107 - HD3 ARG 408 far 0 97 0 - 6.8-19.6 HA ARG 108 - HD3 ARG 408 far 0 100 0 - 8.6-20.3 HA LEU 122 - HD3 ARG 408 far 0 99 0 - 8.9-18.5 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 9.3-13.4 Violated in 2 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 105 + HD3 ARG 108 far 2 73 3 - 3.7-8.9 QA GLY 121 + HD3 ARG 408 far 0 81 0 - 5.6-13.1 QA GLY 127 + HD3 ARG 408 far 0 57 0 - 7.3-27.0 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 7.8-12.4 HB3 SER 111 + HD3 ARG 408 far 0 100 0 - 8.7-16.1 QA GLY 127 + HD3 ARG 108 far 0 57 0 - 9.5-23.4 Violated in 20 structures by 2.60 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 6 assignments used, quality = 0.00: QA GLY 121 + HD2 ARG 408 far 0 81 0 - 4.0-14.4 HA GLN 105 + HD2 ARG 108 far 0 73 0 - 4.3-8.7 QA GLY 127 + HD2 ARG 408 far 0 57 0 - 7.0-25.8 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.5-12.0 HB3 SER 111 + HD2 ARG 408 far 0 100 0 - 8.0-15.1 QA GLY 127 + HD2 ARG 108 far 0 57 0 - 8.1-22.3 Violated in 20 structures by 2.43 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 5.7-8.0 QQG VAL 104 + HD2 ARG 408 far 0 96 0 - 6.8-13.7 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 7.3-11.0 QD1 LEU 122 + HD2 ARG 408 far 0 92 0 - 7.8-16.2 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 7.8-13.4 QD2 LEU 122 + HD2 ARG 408 far 0 90 0 - 8.5-17.7 Violated in 20 structures by 3.27 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 6 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 5.6-8.6 QQG VAL 104 + HD3 ARG 408 far 0 96 0 - 5.9-14.3 QD1 LEU 122 + HD3 ARG 408 far 0 92 0 - 7.5-16.0 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 8.4-11.6 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 8.7-13.9 QD2 LEU 122 + HD3 ARG 408 far 0 90 0 - 9.3-16.7 Violated in 20 structures by 3.24 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 2 assignments used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.7-3.6 3.8=94, ~3644=52, 3636/3.0=49, ~3635=35 HD3 ARG 108 - HB3 ARG 408 far 0 100 0 - 9.2-19.8 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 3 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 1.9-3.8 3.8=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.0-12.2 HD2 ARG 108 - HB3 ARG 408 far 0 100 0 - 9.1-18.4 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 4 assignments used, quality = 0.86: 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 61 100 63 97 2.2-4.1 3.8=73, 1.8/3644=67, 3636/3.0=41, ~3635=29 HD3 ARG 70 - HG2 ARG 370 far 0 64 0 - 7.7-11.4 HD3 ARG 108 - HB2 ARG 408 far 0 100 0 - 7.8-21.2 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 6 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.1-3.5 3.8=85, 3635/3.0=53, ~3641=47, 1.8/3643=38...(7) HD2 ARG 108 - HB2 ARG 408 far 0 100 0 - 7.5-19.8 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 7.8-11.4 HB2 PHE 47 - HG2 ARG 370 far 0 79 0 - 8.5-12.8 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.5-12.7 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 6.0-7.4 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 7.5-9.7 QQG VAL 104 + HB3 ARG 408 far 0 96 0 - 7.8-14.3 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 8.4-11.6 Violated in 20 structures by 2.52 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 17 assignments used, quality = 0.00: QD2 LEU 86 + HG2 ARG 70 poor 16 79 20 - 2.6-7.8 QG1 VAL 77 + HG2 ARG 370 far 5 72 8 - 3.0-8.2 QG1 VAL 77 + HG2 ARG 70 far 4 72 5 - 3.0-6.7 ?HB3 LEU 73 + HG2 ARG 370 far 2 78 3 - 3.9-7.5 QD2 LEU 118 + HB2 ARG 408 far 2 73 3 - 3.8-12.8 QG2 VAL 77 + HG2 ARG 370 far 0 78 0 - 4.2-9.7 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 4.4-7.9 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 5.0-6.8 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 5.4-7.4 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 5.4-7.8 QG1 VAL 88 + HG2 ARG 370 far 0 66 0 - 6.9-10.5 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 7.1-9.9 QD2 LEU 86 + HG2 ARG 370 far 0 79 0 - 7.4-11.4 QQG VAL 104 + HB2 ARG 408 far 0 85 0 - 7.5-13.9 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 7.7-12.1 QD1 LEU 122 + HB2 ARG 408 far 0 78 0 - 9.1-16.4 Violated in 17 structures by 0.59 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 2 out of 5 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 OK 21 97 33 66 4.1-5.8 6.6=29, 3648/1.8=23, 8.2/3641=15, 504/8.6=11...(6) HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 9.3-16.9 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.4-11.7 HA GLN 107 - HB3 ARG 408 far 0 97 0 - 9.5-20.9 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 4 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 40 97 68 62 4.0-5.7 6.6=27, 8.2/3644=14, 3647/1.8=13, 504/8.6=11...(7) HA ALA 61 - HG2 ARG 70 far 0 79 0 - 9.9-12.4 HA GLN 107 - HB2 ARG 408 far 0 97 0 - 10.0-19.4 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 3 assignments used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.2-4.1 4.2=100 H ARG 124 - QG ARG 408 far 0 98 0 - 8.2-18.6 H ARG 108 - QG ARG 408 far 0 99 0 - 9.2-18.6 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 3 assignments used, quality = 0.00: H GLY 121 + HD3 ARG 408 far 0 85 0 - 7.2-15.1 H VAL 104 + HD3 ARG 108 far 0 85 0 - 8.2-13.0 H ARG 124 + HD3 ARG 408 far 0 89 0 - 9.8-20.7 Violated in 20 structures by 4.67 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 - 9.5-15.0 Violated in 20 structures by 8.36 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 3 assignments used, quality = 0.00: H GLY 121 + HD2 ARG 408 far 0 85 0 - 5.5-16.6 H ARG 124 + HD2 ARG 408 far 0 89 0 - 8.3-20.0 H VAL 104 + HD2 ARG 108 far 0 85 0 - 8.5-12.3 Violated in 20 structures by 4.46 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.43: H ARG 74 + HG2 ARG 70 OK 43 79 55 99 3.1-4.4 314/3.9=64, 2605/3.0=55, 2604/1.8=54, 2606/3.0=49...(8) H ARG 74 - HG2 ARG 370 far 0 79 0 - 6.3-9.7 Violated in 0 structures by 0.00 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + HA ALA 61 far 0 70 0 - 7.9-9.8 H ARG 48 + HA ALA 361 far 0 70 0 - 8.1-10.8 Violated in 20 structures by 5.67 A. Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 4 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 2.2-3.5 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 7.2-9.7 H CYS 49 - HA ALA 361 far 0 71 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 2.9=100 H GLY 94 - HA ALA 61 far 0 59 0 - 4.8-8.4 H GLY 94 - HA ALA 361 far 0 59 0 - 4.8-9.9 H ALA 61 - HA ALA 361 far 0 74 0 - 5.3-7.8 H ARG 123 - HA GLN 107 far 0 55 0 - 9.4-11.8 H ARG 123 - HA ARG 408 far 0 97 0 - 9.9-16.8 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 2 assignments used, quality = 0.70: QE PHE 50 + HA ALA 61 OK 70 74 95 100 1.7-2.9 71=100, 266/2.1=90, ~277=51, 78/3.6=43...(12) QE PHE 50 - HA ALA 361 far 2 74 3 - 4.4-6.2 Violated in 2 structures by 0.05 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 7 assignments used, quality = 0.90: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.4-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 61 74 85 98 2.7-4.0 908/2349=52, 3.8/2332=49, 907/2329=40, 201/207=40...(10) H LEU 62 - HA ALA 361 far 0 74 0 - 5.0-7.5 H GLN 64 - HA ALA 361 far 0 74 0 - 5.5-7.1 H LEU 93 - HA ALA 61 far 0 70 0 - 6.9-10.0 H LEU 93 - HA ALA 361 far 0 70 0 - 7.1-11.9 H LEU 93 - HA ARG 108 far 0 97 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.46: H LEU 65 + HA ALA 61 OK 46 63 73 100 3.0-4.5 207=84, 4.3/2332=59, 5.3/2349=47, 4.3/2330=46...(12) H LEU 65 - HA ALA 361 far 0 63 0 - 7.1-8.4 H CYS 69 - HA ALA 61 far 0 46 0 - 7.7-9.6 HE ARG 44 - HA ALA 61 far 0 57 0 - 9.1-14.4 Violated in 16 structures by 0.51 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 109 - HD3 PRO 409 far 0 100 0 - 7.7-14.0 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-3.6 3.6=100 HA PRO 109 - HD2 PRO 409 far 0 99 0 - 8.3-15.5 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 5 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 - 4.3-4.9 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.7-12.6 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 9.2-15.2 HB2 LEU 86 - HD3 PRO 109 far 0 100 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 2 99 3 - 3.8-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.3-11.5 HG3 PRO 109 - HD2 PRO 409 far 0 81 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 2 out of 9 assignments used, quality = 0.54: QD1 LEU 118 + HD3 PRO 109 OK 39 83 48 98 1.7-5.2 3940/1.8=57, ~3939=30, 3924/3.6=28, 3689/3.0=23...(20) QD2 LEU 118 + HD3 PRO 109 OK 24 100 25 98 3.5-6.4 ~3940=43, 3689/3.0=41, 3939/1.8=38, 3685/3.0=31...(19) QD1 LEU 93 - HD3 PRO 109 poor 15 76 20 - 3.4-4.8 QD2 LEU 118 - HD3 PRO 409 far 0 100 0 - 4.3-10.4 QD1 LEU 93 - HD3 PRO 409 far 0 76 0 - 4.5-10.7 QD1 LEU 118 - HD3 PRO 409 far 0 83 0 - 6.8-11.7 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 8.4-11.9 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.5-12.0 QG2 ILE 100 - HD3 PRO 409 far 0 96 0 - 9.8-14.8 Violated in 15 structures by 0.25 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 5.50 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 115 + HD3 PRO 109 OK 97 99 98 100 2.8-5.2 1682/2.3=99, 3686/3.0=92, 1686/1.8=86, ~3887=68...(19) QB ALA 115 - HD3 PRO 409 far 0 99 0 - 7.4-10.8 HG LEU 62 - HD3 PRO 109 far 0 87 0 - 9.1-13.0 Violated in 9 structures by 0.07 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 10 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 - HD3 PRO 409 far 5 100 5 - 3.9-9.7 QB GLN 105 - HD3 PRO 109 far 2 93 3 - 3.9-6.2 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 4.2-5.3 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.4-8.4 HB2 LEU 118 - HD3 PRO 409 far 0 96 0 - 5.6-10.6 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 9.5-15.7 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 9.7-11.3 HB2 PRO 112 - HD3 PRO 409 far 0 97 0 - 9.8-13.3 QB GLN 59 - HD3 PRO 109 far 0 100 0 - 10.0-13.2 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 3 assignments used, quality = 0.00: HA ALA 102 + HD3 PRO 109 far 0 99 0 - 7.9-9.8 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 8.8-9.8 HD2 PRO 112 + HD3 PRO 409 far 0 99 0 - 9.7-14.8 Violated in 20 structures by 4.13 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.34 A increased from 5.02 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.7-5.3 1682/2.3=98, 1686=93, 3686/3.0=89, 3671/1.8=78...(17) QB ALA 115 - HD2 PRO 409 far 0 99 0 - 7.7-11.6 HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.8-12.4 Violated in 1 structures by 0.01 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 10 assignments used, quality = 0.90: QD1 LEU 118 + HD2 PRO 109 OK 80 83 98 99 1.6-3.9 3940=54, 3670/1.8=44, 3924/3.6=28, 2.1/3939=27...(21) QD2 LEU 118 + HD2 PRO 109 OK 52 100 53 98 2.2-5.4 2.1/3940=49, 3689/3.0=40, 3685/3.0=30, 3670/1.8=28...(21) QD1 LEU 93 - HD2 PRO 109 far 0 76 0 - 4.3-5.8 QD1 LEU 93 - HD2 PRO 409 far 0 76 0 - 4.3-10.0 QD2 LEU 118 - HD2 PRO 409 far 0 100 0 - 4.9-11.5 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 7.4-12.5 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.0-12.4 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.2-13.0 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.9-11.0 QG2 ILE 100 - HD2 PRO 409 far 0 96 0 - 10.0-14.3 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 7 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD2 PRO 109 far 2 100 3 - 3.8-5.4 QB GLN 105 - HD2 PRO 109 far 2 93 3 - 3.9-6.3 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.4-6.9 QB GLU 114 - HD2 PRO 409 far 0 100 0 - 5.2-11.0 HB2 LEU 118 - HD2 PRO 409 far 0 96 0 - 5.3-11.8 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 7.8-9.5 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.5-10.2 Violated in 20 structures by 4.56 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HG3 PRO 109 far 17 100 18 - 2.4-5.2 QB GLU 114 - HG3 PRO 409 far 2 100 3 - 3.5-9.4 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.7-7.4 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 5.1-10.7 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 5.1-7.8 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.7-9.0 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 8.2-11.7 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 8.7-11.8 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 8.8-13.0 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 8.8-15.0 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 4.39 A increased from 3.51 A): 3 out of 11 assignments used, quality = 0.98: QD1 LEU 118 + HG3 PRO 109 OK 74 83 90 100 2.0-5.2 3940/2.3=67, 3670/2.3=51, 3942/3887=45, ~3939=39...(20) QD2 LEU 118 + HG3 PRO 109 OK 72 100 73 100 1.9-5.4 3689/2.3=58, 3939/2.3=55, ~3940=52, 3685/2.3=47...(19) QD1 LEU 93 + HG3 PRO 109 OK 67 76 90 98 2.5-4.6 3270=76, 2.1/3266=67, ~3276=49, 3275/2.3=47...(7) QD1 LEU 93 - HG3 PRO 409 far 4 76 5 - 2.6-8.9 QD2 LEU 118 - HG3 PRO 409 far 2 100 3 - 4.5-10.2 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 6.9-11.8 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.2-10.6 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.5-10.9 QG2 ILE 100 - HG3 PRO 409 far 0 96 0 - 9.1-14.3 HB3 LEU 96 - HG3 PRO 409 far 0 99 0 - 9.4-14.6 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 109 - HG3 PRO 409 far 0 99 0 - 7.1-13.8 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 9.0-14.3 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 2 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 109 - HG3 PRO 409 far 0 100 0 - 9.8-16.1 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 2 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 109 - HG3 PRO 409 far 0 100 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 4.32 A increased from 3.64 A): 2 out of 7 assignments used, quality = 0.91: QD2 LEU 118 + HB3 PRO 109 OK 85 97 88 100 2.5-4.9 3689/1.8=62, 3917/1283=48, 3939/3.0=47, ~3940=42...(20) QD1 LEU 118 + HB3 PRO 109 OK 42 65 65 99 2.7-5.0 3940/3.0=46, 3670/3.0=43, ~3689=42, 3924/2.3=38...(20) QD2 LEU 118 - HB3 PRO 409 far 0 97 0 - 6.1-11.9 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.0-9.9 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 8.1-13.5 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 9.0-11.4 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 115 + HB3 PRO 109 OK 97 99 98 100 2.0-4.1 1682/2.3=76, 2.9/1283=61, 1684/1.8=52, 1686/3.0=39...(15) QB ALA 115 - HB3 PRO 409 far 0 99 0 - 6.6-9.4 HG LEU 62 - HB3 PRO 109 far 0 87 0 - 7.1-10.8 Violated in 4 structures by 0.05 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 HA PRO 109 - HB3 PRO 409 far 0 100 0 - 8.8-15.8 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; 3.29 A increased from 2.92 A): 2 out of 12 assignments used, quality = 0.89: QD2 LEU 118 + HB2 PRO 109 OK 81 97 88 95 1.5-3.8 3685/1.8=29, 3917/3704=25, 3939/3.0=24, ~3940=23...(21) QD1 LEU 118 + HB2 PRO 109 OK 45 65 75 91 1.6-3.8 3940/3.0=27, 3670/3.0=26, 3924/2.3=19, ~3685=19...(20) QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 6.2-12.6 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.1-11.1 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 8.2-10.8 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 8.4-13.7 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 8.6-17.1 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.1-13.3 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 9.3-13.3 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.4-11.1 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 9.6-18.4 HB3 LEU 96 - HB2 PRO 409 far 0 92 0 - 9.7-13.7 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 - 4.1-9.9 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.3-7.2 HB2 ARG 108 + HB2 PRO 409 far 0 68 0 - 8.6-15.8 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 9.3-11.0 Violated in 20 structures by 3.06 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 7.6-8.4 HA LEU 118 + HB3 PRO 409 far 0 68 0 - 8.2-13.2 HA LEU 86 + HB3 PRO 109 far 0 73 0 - 9.5-12.8 Violated in 20 structures by 2.61 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 LEU 118 + HB2 PRO 109 far 0 83 0 - 6.1-7.0 HA LEU 118 + HB2 PRO 409 far 0 83 0 - 8.2-13.4 HA GLU 99 + HB3 PRO 126 far 0 76 0 - 8.8-17.4 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.2-10.8 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 9.3-16.9 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 9.5-18.7 Violated in 20 structures by 2.60 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.4-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 5.9-9.0 H GLU 113 - HA PRO 409 far 0 100 0 - 7.9-13.4 H GLY 110 - HA PRO 409 far 0 97 0 - 8.6-14.0 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 4 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.6-3.2 4.0=100 H GLU 113 - HB3 PRO 109 far 2 98 3 - 5.1-6.7 H GLU 113 - HB3 PRO 409 far 0 98 0 - 5.6-11.0 H GLY 110 - HB3 PRO 409 far 0 85 0 - 7.4-13.3 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.2-4.1 4.0=100 H GLU 113 - HB2 PRO 409 far 0 100 0 - 6.1-12.4 H GLU 113 - HB2 PRO 109 far 0 100 0 - 6.5-7.9 H GLY 110 - HB2 PRO 409 far 0 97 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 5.23 A increased from 4.92 A): 1 out of 7 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 2.1-5.0 2.9/1682=93, 3704/2.3=86, 3701/2.3=85, 3.0/3887=79...(22) H ALA 115 - HG3 PRO 409 far 4 78 5 - 5.4-10.2 H VAL 104 - HG3 PRO 109 far 2 100 3 - 5.3-7.6 H GLY 121 - HG3 PRO 409 far 0 100 0 - 6.0-12.4 H GLY 128 - HG3 PRO 409 far 0 60 0 - 8.9-29.2 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.1-11.9 H GLY 128 - HG3 PRO 109 far 0 60 0 - 9.4-22.0 Violated in 4 structures by 0.03 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 12 assignments used, quality = 0.00: H ARG 124 + HG3 PRO 398 far 2 67 3 - 4.4-11.9 H VAL 104 + HG2 PRO 109 far 0 97 0 - 5.5-8.9 H GLY 121 + HG3 PRO 398 far 0 93 0 - 6.5-12.8 H GLY 121 + HG2 PRO 409 far 0 97 0 - 6.6-12.4 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.8-9.6 H GLY 121 + HG3 PRO 97 far 0 95 0 - 8.0-12.2 H GLY 121 + HG2 PRO 109 far 0 97 0 - 8.4-12.1 H ARG 124 + HG3 PRO 97 far 0 69 0 - 8.6-13.2 H GLY 121 + HG3 PRO 397 far 0 95 0 - 9.0-13.4 H VAL 104 + HG3 PRO 398 far 0 93 0 - 9.2-13.5 H VAL 104 + HG3 PRO 98 far 0 93 0 - 9.3-10.7 H ARG 124 + HG3 PRO 98 far 0 67 0 - 9.9-16.8 Violated in 19 structures by 1.77 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-2.4 1261=100, 553/2.3=85, 3702/1.8=80, 537/4.0=79...(14) HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 5.3-9.4 H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.5-7.7 H SER 111 - HB3 PRO 409 far 0 100 0 - 8.7-14.1 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 1.8-3.2 1283=88, 3704/1.8=80, 2.9/3686=71, 573/2.3=67...(20) H ALA 115 - HB3 PRO 409 far 0 95 0 - 6.7-11.9 H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.8-9.9 H GLY 121 - HB3 PRO 409 far 0 99 0 - 8.5-14.6 H GLY 128 - HB3 PRO 109 far 0 83 0 - 9.5-24.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 5 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.0 1261/1.8=97, 553/2.3=85, 537/4.0=79, 1262/2.3=77...(13) H GLN 107 - HB2 PRO 109 far 2 100 3 - 5.2-6.3 HE21 GLN 107 - HB2 PRO 109 far 2 65 3 - 3.7-7.8 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 8.9-16.5 H SER 111 - HB2 PRO 409 far 0 100 0 - 9.5-14.8 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 6 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 1.8-3.2 1283=88, 3704/1.8=80, 2.9/3686=71, 573/2.3=67...(20) H ALA 115 - HB3 PRO 409 far 0 95 0 - 6.7-11.9 H VAL 104 - HB3 PRO 109 far 0 99 0 - 7.8-9.9 H GLY 121 - HB3 PRO 409 far 0 99 0 - 8.5-14.6 H GLY 128 - HB3 PRO 109 far 0 83 0 - 9.5-24.1 H GLY 121 - HB3 PRO 109 far 0 99 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 4.36 A increased from 3.67 A): 1 out of 9 assignments used, quality = 0.95: H ALA 115 + HB2 PRO 109 OK 95 95 100 100 2.1-4.2 1283/1.8=85, 573/2.3=66, 3698/2.3=50, 2.9/1684=47...(21) H GLY 128 - HB3 PRO 126 far 6 78 8 - 4.1-7.9 H ALA 115 - HB2 PRO 409 far 0 95 0 - 6.5-12.8 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.6-8.7 H GLY 128 - HB2 PRO 109 far 0 83 0 - 7.8-22.6 H GLY 121 - HB2 PRO 409 far 0 99 0 - 8.3-14.3 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.4-9.8 H GLY 121 - HB3 PRO 126 far 0 97 0 - 9.5-16.3 H GLY 128 - HB2 PRO 409 far 0 83 0 - 9.7-31.3 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 = 0.97: H ARG 108 + HD2 PRO 109 OK 97 100 100 97 1.9-2.9 4.8=86, 1247/2.3=65, 491/3707=23, 1251/3675=17...(6) Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 4 assignments used, quality = 0.98: H GLN 107 + HD2 PRO 109 OK 92 100 93 100 2.8-3.9 529/1.8=89, 491/3706=78, ~3616=55, 1233/6.6=50...(8) H SER 111 + HD2 PRO 109 OK 54 95 58 100 5.2-5.6 1261/3.0=88, 1262/2.3=84, 3702/3.0=77, 553/3.6=76...(11) HE21 GLN 107 + HD2 PRO 109 OK 32 85 48 79 2.7-6.8 7.3/3706=36, 508/6.8=32, 3920/3940=26, 506/8.4=22 H SER 111 - HD2 PRO 409 far 0 95 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.7-5.0 529=97, 491/4.8=75, 3.3/3616=54, 3707/1.8=42...(9) H SER 111 + HD3 PRO 109 OK 71 95 75 100 4.4-5.2 1261/3.0=88, 1262/2.3=84, 3702/3.0=77, 553/3.6=76...(12) HE21 GLN 107 - HD3 PRO 109 far 8 85 10 - 4.3-8.4 H SER 111 - HD3 PRO 409 far 0 95 0 - 8.1-14.5 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 2.1-3.3 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 109 + HA2 GLY 110 OK 93 100 100 94 4.5-4.7 5.2=72, 553/3.5=59, 3856/3712=21, 3.8/3712=19 HA PRO 109 - HA2 GLY 410 far 0 100 0 - 7.1-15.0 Violated in 2 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.50 A increased from 5.31 A): 2 out of 11 assignments used, quality = 0.91: QB GLU 114 + HA2 GLY 110 OK 79 89 90 100 3.8-5.5 3857/3.5=81, 3856/3711=59, ~1252=47, 3738/3722=44...(8) HG2 PRO 109 + HA2 GLY 110 OK 58 98 60 99 4.4-6.3 3.8/3711=73, 6.4=64, ~1256=62, 1254/2.9=56...(6) QB GLU 114 - HA2 GLY 410 far 11 89 13 - 4.9-10.8 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 6.9-12.1 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 7.8-10.9 HB2 LEU 118 - HA2 GLY 410 far 0 73 0 - 7.9-13.4 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 8.5-10.0 HB2 PRO 112 - HA2 GLY 410 far 0 100 0 - 8.7-13.7 QB GLU 85 - HA2 GLY 410 far 0 68 0 - 9.1-15.5 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.2-11.1 HG2 PRO 109 - HA2 GLY 410 far 0 98 0 - 9.7-16.6 Violated in 1 structures by 0.01 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.37: QD1 LEU 89 + HA2 GLY 110 OK 37 93 40 98 3.7-5.5 3715/1.8=77, 3194/3.5=60, 3737/5.0=51, 1258/2.9=31...(6) QD2 LEU 93 - HA2 GLY 110 far 7 100 8 - 3.8-8.4 QD1 LEU 89 - HA2 GLY 410 far 0 93 0 - 6.5-12.2 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 7.4-13.5 Violated in 8 structures by 0.14 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.1-4.7 5.4=100 HB3 GLU 113 - HA2 GLY 410 poor 16 65 25 - 3.7-8.2 HB3 PRO 109 - HA2 GLY 410 far 0 100 0 - 7.4-14.4 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.9-9.5 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.1-11.1 HB3 PRO 112 - HA2 GLY 410 far 0 89 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.51: QD1 LEU 89 + HA3 GLY 110 OK 51 93 55 99 2.6-5.8 3713/1.8=81, 3194/3.5=62, 3737/5.0=53, 1258/2.9=32...(6) QD2 LEU 93 - HA3 GLY 110 far 10 100 10 - 2.7-7.6 QD1 LEU 89 - HA3 GLY 410 far 0 93 0 - 6.4-12.8 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 7.7-13.7 Violated in 2 structures by 0.07 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 3 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.9-3.4 3.5=100 H SER 111 - HA2 GLY 410 far 0 99 0 - 7.2-14.9 H GLN 107 - HA2 GLY 110 far 0 92 0 - 8.9-9.9 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 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.8-2.9 2.9=100 H GLU 113 - HA2 GLY 410 far 0 99 0 - 5.9-11.7 H GLU 113 - HA2 GLY 110 far 0 99 0 - 6.8-8.9 H GLY 110 - HA2 GLY 410 far 0 100 0 - 9.1-15.5 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 3 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.9-3.4 3.5=100 H SER 111 - HA3 GLY 410 far 0 99 0 - 6.2-13.2 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.5-9.6 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 4 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 2.9=100 H GLU 113 - HA3 GLY 410 far 0 100 0 - 4.5-10.3 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.1-9.3 H GLY 110 - HA3 GLY 410 far 0 96 0 - 8.5-15.4 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 6 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 411 far 0 60 0 - 3.9-11.1 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.6-5.5 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 8.0-13.6 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.3-9.3 HA ARG 108 - HB3 SER 411 far 0 99 0 - 8.3-15.0 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.61 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.65: HA2 GLY 110 + HB3 SER 111 OK 65 76 95 91 3.9-4.8 6.3=40, 5.4/3739=37, ~559=31, 6.6/3733=30...(8) HA2 GLY 110 - HB3 SER 411 far 2 76 3 - 4.5-12.5 Violated in 2 structures by 0.06 A. Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.8-3.0 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 6.5-11.2 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 2.2-3.2 3.8=100 H SER 111 - HB3 SER 411 far 0 100 0 - 7.0-12.4 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 5.25 A increased from 4.66 A): 2 out of 5 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 3.4-5.3 550/1.8=99, 549/3733=78, 545/3.0=70, 3816/4.9=47...(10) H GLY 110 + HB3 SER 111 OK 93 96 98 100 4.1-5.5 537/3.8=85, 2.9/3722=80, 559/3.0=67, 4.0/3739=65...(8) H GLY 110 - HB3 SER 411 far 0 96 0 - 5.6-12.2 H GLU 113 - HB3 SER 411 far 0 100 0 - 7.7-11.9 H VAL 88 - HB3 SER 111 far 0 60 0 - 8.9-12.0 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 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA SER 111 - HB2 SER 411 far 0 100 0 - 5.6-12.0 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 10 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-5.7 HA GLN 91 - HB2 SER 411 far 0 68 0 - 5.1-9.5 HA PRO 112 - HB2 SER 411 far 0 90 0 - 6.5-11.2 HA GLN 91 - HB2 SER 111 far 0 68 0 - 7.9-13.4 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 8.0-13.6 HA PHE 92 - HB2 SER 111 far 0 100 0 - 8.3-11.9 HA PHE 92 - HB2 SER 411 far 0 100 0 - 8.3-11.5 HA GLN 105 - HB2 SER 411 far 0 78 0 - 9.6-14.8 HA GLN 105 - HB2 SER 111 far 0 78 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 2.8-4.1 1.8/3734=76, 4.9=57, ~3733=53, 3730/3.0=51...(10) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.0-5.9 HA2 GLY 110 - HB2 SER 411 far 0 90 0 - 5.0-13.7 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 6.4-11.6 HA GLU 81 - HB2 SER 111 far 0 100 0 - 9.1-15.3 Violated in 2 structures by 0.02 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 5 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.3-4.5 HB2 SER 111 - HA SER 411 far 0 100 0 - 5.6-12.0 HA3 GLY 110 - HA SER 411 far 0 60 0 - 6.1-13.7 HA ARG 108 - HA SER 111 far 0 99 0 - 8.2-9.2 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 8 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.5 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(14) HA GLU 113 - HA SER 411 far 4 81 5 - 3.3-8.2 HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.4-4.8 HA GLU 113 - HA SER 111 far 0 81 0 - 6.7-7.6 HA2 GLY 110 - HA SER 411 far 0 100 0 - 7.0-15.4 HD3 PRO 112 - HA SER 411 far 0 95 0 - 7.7-13.0 HA ARG 66 - HA SER 111 far 0 85 0 - 9.4-13.2 HA GLU 81 - HA SER 111 far 0 93 0 - 9.5-14.8 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 9 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.8-3.0 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA GLN 91 - HA SER 411 far 0 85 0 - 5.5-8.7 HB3 SER 111 - HA SER 411 far 0 100 0 - 6.5-11.2 HA GLN 91 - HA SER 111 far 0 85 0 - 6.7-11.6 HA PHE 92 - HA SER 111 far 0 100 0 - 6.8-11.0 HA PRO 112 - HA SER 411 far 0 98 0 - 8.0-12.6 HA GLN 105 - HA SER 111 far 0 92 0 - 8.3-10.8 HA PHE 92 - HA SER 411 far 0 100 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-2.8 3.8=88, 1.8/3730=69, 3733/3.0=47, 3734/3.0=47...(13) HD2 PRO 112 - HA SER 411 far 0 100 0 - 6.0-11.5 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 2.4-3.8 3763/1.8=69, 3732/3.0=63, 4.9=55, ~3728=51...(13) HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 8.6-12.8 Violated in 1 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 1.6-2.8 3763=87, 1.8/3728=75, 3732/3.0=64, 3733/1.8=61...(10) HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 7.9-13.3 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 2 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.2-4.0 3.8=100 H SER 111 - HB2 SER 411 far 0 100 0 - 6.2-13.3 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 6 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.1-4.2 550=100, 549/3763=58, 545/3.0=52, 5.6/3728=38...(9) H GLY 110 - HB2 SER 411 far 0 96 0 - 5.0-12.6 H GLY 110 - HB2 SER 111 far 0 96 0 - 5.0-6.4 H GLU 113 - HB2 SER 411 far 0 100 0 - 7.4-11.3 H VAL 88 - HB2 SER 111 far 0 60 0 - 7.5-11.2 H VAL 88 - HB2 SER 411 far 0 60 0 - 9.1-11.1 Violated in 1 structures by 0.01 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.88: QD1 LEU 89 + HA SER 111 OK 88 92 98 98 1.8-4.0 3193=76, 3194/3.0=46, 3753/3.8=36, 3775/3732=29...(8) QD2 LEU 93 - HA SER 111 far 5 100 5 - 3.2-7.5 QD1 LEU 89 - HA SER 411 far 0 92 0 - 4.2-9.7 QD2 LEU 93 - HA SER 411 far 0 100 0 - 5.4-11.5 Violated in 3 structures by 0.02 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 11 assignments used, quality = 0.89: QB GLU 114 + HB3 SER 111 OK 89 95 100 94 2.1-4.1 3857/3.8=78, ~572=37, 3712/3722=21, 3856/8.8=20...(6) HB2 PRO 112 - HB3 SER 111 far 2 100 3 - 5.4-7.0 QB GLU 85 - HB3 SER 111 far 2 78 3 - 5.4-10.4 HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 5.6-6.9 QB GLU 85 - HB3 SER 411 far 0 78 0 - 6.7-13.6 HG2 PRO 109 - HB3 SER 411 far 0 100 0 - 6.9-13.5 QB GLU 114 - HB3 SER 411 far 0 95 0 - 7.8-12.0 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.0-11.2 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 8.8-11.7 QB GLN 59 - HB3 SER 111 far 0 98 0 - 9.0-11.1 QB GLN 59 - HB3 SER 411 far 0 98 0 - 9.7-13.3 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 6 assignments used, quality = 0.83: HB3 PRO 109 + HB3 SER 111 OK 83 99 93 91 3.5-4.8 1261/3.8=69, 5.4/3722=42, 3740/1.8=35, 4.0/3725=24 HB3 GLU 113 - HB3 SER 411 far 7 73 10 - 4.3-9.1 HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 5.1-6.9 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 5.6-7.0 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 7.1-13.6 HB3 PRO 112 - HB3 SER 411 far 0 93 0 - 9.5-13.0 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 = 0.74: HB3 PRO 109 + HB2 SER 111 OK 74 92 90 89 4.5-5.6 1261/3.8=77, 3739/1.8=52 HB3 PRO 109 - HB2 SER 411 far 0 92 0 - 6.1-13.3 QB ARG 66 - HB2 SER 111 far 0 97 0 - 7.8-10.7 QB ALA 61 - HB2 SER 111 far 0 78 0 - 8.9-11.2 Violated in 2 structures by 0.01 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 2 out of 10 assignments used, quality = 0.48: HG3 GLU 114 + HA PRO 112 OK 29 100 30 96 4.1-7.4 3866/3.5=54, 4.9/3804=51, 4.9/3803=43, 3863/5.9=36...(7) HB2 LEU 89 + HA PRO 112 OK 27 100 28 99 3.8-7.6 3.1/3744=88, ~3793=47, ~3795=46, 3758/3.6=38...(6) HB2 LEU 89 - HA PRO 412 far 2 100 3 - 4.1-12.2 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 5.5-9.4 HB VAL 119 - HA PRO 112 far 0 100 0 - 6.9-10.0 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 7.1-11.4 HG3 GLU 114 - HA PRO 412 far 0 100 0 - 7.2-10.3 HB VAL 119 - HA PRO 412 far 0 100 0 - 9.4-14.4 HG3 GLU 85 - HA PRO 412 far 0 99 0 - 9.4-16.4 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 10.0-13.1 Violated in 9 structures by 0.23 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 4.01 A increased from 3.56 A): 2 out of 4 assignments used, quality = 0.97: QB ALA 115 + HA PRO 112 OK 95 100 98 97 1.8-3.8 2.9/3804=54, 1680/3744=44, 3.6/3805=42, 1688/111=29...(13) HG LEU 62 + HA PRO 112 OK 39 99 40 100 1.9-5.3 2.1/3746=63, 3.0/1873=45, 2.1/3745=38, ~3752=30...(22) HG LEU 62 - HA PRO 412 far 0 99 0 - 4.4-7.7 QB ALA 115 - HA PRO 412 far 0 100 0 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 15 assignments used, quality = 0.47: QG1 VAL 88 + HA PRO 112 OK 47 100 48 100 3.2-5.8 3796/2.3=80, 3794/2.3=79, 3777/3.8=62, 3789/3.8=54...(11) QD1 LEU 93 - HA PRO 412 poor 14 60 23 - 2.4-8.3 QD1 LEU 93 - HA PRO 112 far 6 60 10 - 4.1-7.0 QD2 LEU 118 - HA PRO 112 far 2 98 3 - 4.4-7.5 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.4-8.0 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 6.8-9.5 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 7.2-10.3 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 7.7-11.5 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 7.9-11.6 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 8.4-11.0 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.8-11.3 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 9.1-12.7 QD1 LEU 118 - HA PRO 412 far 0 68 0 - 9.2-12.5 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 9.3-12.9 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 9.7-12.2 Violated in 18 structures by 0.94 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.72: QD2 LEU 89 + HA PRO 112 OK 72 90 85 94 1.0-4.6 3793/2.3=47, 3795/2.3=43, 3776/3.8=40, 1680/3742=19...(11) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 4.7-7.3 QD2 LEU 89 - HA PRO 412 far 0 90 0 - 5.0-10.3 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 7.1-9.4 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.1-11.8 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 9.7-12.2 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 9.7-14.0 Violated in 2 structures by 0.13 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.64: QD1 LEU 62 + HA PRO 112 OK 49 85 58 100 1.4-3.7 2.1/3746=77, 3.1/1873=53, 3792/2.3=52, 1288/3804=41...(26) QD1 LEU 62 + HA PRO 412 OK 29 85 35 97 2.7-5.7 ~8264=53, ~8266=51, 3792/2.3=24, 3791/2.3=20...(21) Violated in 6 structures by 0.14 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.47: QD2 LEU 62 + HA PRO 112 OK 47 100 48 100 1.5-5.0 3752/2.3=56, 3747/3.8=54, 3751/2.3=52, 3.1/1873=50...(22) QD2 LEU 62 - HA PRO 412 far 15 100 15 - 3.6-6.2 Violated in 20 structures by 1.35 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.45: QD2 LEU 62 + HG3 PRO 112 OK 45 100 45 100 3.5-5.9 3752/2.3=53, 3751/2.3=49, 3746/3.8=49, 2262/3777=46...(18) QD2 LEU 62 - HG3 PRO 412 poor 20 100 20 - 3.8-6.2 QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 8.7-13.5 QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 9.8-13.4 Violated in 14 structures by 0.62 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.50 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.86: QD1 LEU 62 + HG3 PRO 112 OK 76 85 90 100 2.4-5.9 2.1/3747=98, 3792/2.3=65, 3791/2.3=55, ~3751=54...(20) QD1 LEU 62 + HG3 PRO 412 OK 40 85 48 100 3.8-7.3 ~8264=75, ~8266=73, 3792/2.3=30, 3750/1.8=29...(15) Violated in 4 structures by 0.05 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 5.18 A increased from 4.88 A): 2 out of 5 assignments used, quality = 0.95: QD2 LEU 62 + HG2 PRO 112 OK 92 100 93 100 3.2-6.1 3747/1.8=97, 3746/3.8=71, 3751/2.3=69, 3752/2.3=68...(20) QD2 LEU 62 + HG2 PRO 412 OK 40 100 40 99 4.3-6.6 ~8265=66, ~8267=64, 3836/6.4=41, 3752/2.3=27...(15) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 7.4-12.3 QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 8.6-12.4 HB3 ARG 44 - HG2 PRO 112 far 0 96 0 - 10.0-12.6 Violated in 2 structures by 0.05 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + HG2 PRO 112 OK 76 96 80 100 1.9-6.0 ~3747=80, 3792/2.3=64, 2.1/3749=59, 3791/2.3=57...(19) QD1 LEU 62 + HG2 PRO 412 OK 43 96 45 100 4.4-7.9 ~8268=82, ~8264=75, ~8266=73, 3792/2.3=29...(17) Violated in 5 structures by 0.08 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.59 A increased from 4.32 A): 2 out of 5 assignments used, quality = 0.94: QD2 LEU 62 + HB3 PRO 112 OK 92 100 93 100 1.4-4.4 3747/2.3=80, 3746/2.3=78, 3752/1.8=65, 2262/3796=50...(29) QD2 LEU 62 + HB3 PRO 412 OK 22 100 23 99 4.0-6.1 ~8265=60, 3836/5.2=42, 8216/158=33, 3752/1.8=26...(19) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 8.4-13.6 HB3 ARG 44 - HB3 PRO 112 far 0 96 0 - 9.4-13.0 QD1 LEU 73 - HB3 PRO 412 far 0 100 0 - 9.7-13.9 Violated in 3 structures by 0.02 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 2 out of 4 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PRO 112 OK 95 100 95 100 1.4-4.0 3747/2.3=63, 3746/2.3=60, 8210=48, 3751/1.8=47...(28) QD2 LEU 62 + HB2 PRO 412 OK 38 100 40 94 2.9-5.6 ~8267=44, 3836/5.2=31, 8215/152=24, 2266=21...(17) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 7.2-11.4 QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 9.2-14.3 Violated in 4 structures by 0.04 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 1.7-4.3 ~3776=61, 3737/3.8=60, 3775/1.8=58, 3.1/3758=58...(14) QD1 LEU 89 - HD3 PRO 412 far 10 68 15 - 3.7-9.1 QD2 LEU 93 - HD3 PRO 112 far 7 99 8 - 4.3-7.5 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 5.6-11.0 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.6-4.9 1.8/3758=89, 3.1/3753=76, ~3776=59, 3774/1.8=49...(10) HB3 LEU 62 - HD3 PRO 112 poor 18 78 23 - 3.9-7.0 HB3 LEU 89 - HD3 PRO 412 far 5 100 5 - 3.4-10.5 HB3 LEU 86 - HD3 PRO 412 far 2 100 3 - 4.5-9.7 HB3 LEU 86 - HD3 PRO 112 far 2 100 3 - 4.9-10.7 HB3 LEU 65 - HD3 PRO 112 far 2 95 3 - 5.4-10.4 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 8.0-10.4 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 9.6-11.8 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 9 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 5.0-9.3 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 5.5-11.2 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 6.1-10.3 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 6.4-11.5 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 6.5-11.7 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 7.4-10.8 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 7.8-12.1 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 7.8-13.4 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 9 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 GLU 113 - HD3 PRO 412 poor 17 85 20 - 2.7-7.0 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.1-6.6 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 6.7-9.4 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.0-7.4 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 7.7-11.8 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 8.2-14.6 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 8.7-10.9 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 9.1-14.0 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 6.0-10.6 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 7.5-14.0 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 7.6-12.9 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 8.7-12.0 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 8 assignments used, quality = 0.76: HB2 LEU 89 + HD3 PRO 112 OK 76 78 98 100 1.7-5.0 1.8/3754=70, 3.1/3753=68, ~3776=50, ~3787=44...(11) HG3 GLU 114 - HD3 PRO 112 far 13 87 15 - 4.7-8.0 HB2 LEU 89 - HD3 PRO 412 far 4 78 5 - 4.7-11.6 HG3 GLU 85 - HD3 PRO 412 far 0 60 0 - 6.3-13.9 HG3 GLU 85 - HD3 PRO 112 far 0 60 0 - 6.5-10.4 HG3 GLU 114 - HD3 PRO 412 far 0 87 0 - 6.7-11.7 HG2 PRO 58 - HD3 PRO 112 far 0 65 0 - 9.1-12.8 QB GLN 107 - HD3 PRO 112 far 0 97 0 - 9.8-11.4 Violated in 3 structures by 0.02 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: HB2 GLU 41 + HD3 PRO 112 far 0 100 0 - 8.9-13.5 HB3 PRO 58 + HD3 PRO 412 far 0 73 0 - 8.9-13.6 HB3 PRO 58 + HD3 PRO 112 far 0 73 0 - 8.9-12.5 HG3 GLN 101 + HD3 PRO 112 far 0 100 0 - 9.2-14.5 Violated in 20 structures by 4.20 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 12 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 412 far 0 96 0 - 4.9-9.3 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.3-5.7 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 5.8-10.9 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 6.2-13.6 HA3 GLY 94 - HD2 PRO 412 far 0 78 0 - 6.3-12.0 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 6.7-8.3 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-6.9 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 7.6-13.0 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 8.1-11.4 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 9.2-12.0 HA3 GLY 94 - HD2 PRO 112 far 0 78 0 - 9.6-14.7 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 HD2 PRO 112 - HD3 PRO 412 far 0 100 0 - 5.8-10.9 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 5 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 2.8-4.1 3734/1.8=86, 4.9=77, 3.0/3730=71, ~3733=64...(10) HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.2-7.0 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 6.4-11.6 HA3 GLY 110 - HD3 PRO 412 far 0 83 0 - 7.0-13.8 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 9.8-11.3 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 4 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.6-2.8 3734=99, 1.8/3733=80, 3728/1.8=80, 3.0/3732=71...(10) HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 5.3-12.1 HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.7-7.0 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 7.9-13.3 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 2 assignments used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.5 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 7.7-13.0 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 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.3-2.8 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 6.0-11.5 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 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.4-4.8 3732/2.3=86, 3730/2.3=85, 3767/1.8=68, 5.7=65...(13) HA SER 111 - HG3 PRO 412 far 0 90 0 - 5.7-10.2 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 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-4.7 3732/2.3=95, 3730/2.3=93, 3766/1.8=65, 5.7=62...(13) HA SER 111 - HG2 PRO 412 far 0 100 0 - 7.1-11.7 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 10 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 97 97 100 100 2.4-3.8 3733=96, 1.8/3734=79, 3.0/3732=70, ~3728=56...(13) HA GLN 91 - HD2 PRO 412 far 7 93 8 - 3.6-7.8 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 6.1-10.4 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.9-10.2 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 7.0-9.9 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 7.3-9.8 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 7.3-11.7 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 8.6-12.8 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 8.6-12.2 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 2 out of 11 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 24 97 25 100 3.8-4.7 3733/1.8=79, 1.8/3762=69, 3.0/3730=64, 4.9=63...(12) HA GLN 91 - HD3 PRO 412 poor 6 93 33 20 3.3-7.3 1042/3.0=12, 1049/2.3=5, 486/3.0=4 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 5.3-9.2 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 5.6-9.9 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 6.7-9.8 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 6.9-10.1 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 7.3-11.6 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 7.5-11.4 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 7.5-11.1 HA GLN 105 - HD3 PRO 112 far 0 97 0 - 9.6-11.3 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 3 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.2-12.3 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 5.03 A increased from 4.47 A): 1 out of 3 assignments used, quality = 0.62: HB2 GLU 113 + HD2 PRO 112 OK 62 65 98 96 4.0-4.8 1268/549=84, 8.0=25, 8.6/3763=20, 8.6/3733=20...(9) HB2 GLU 113 - HD2 PRO 412 far 7 65 10 - 4.8-9.0 HB2 GLU 41 - HD2 PRO 112 far 0 99 0 - 9.8-14.8 Violated in 3 structures by 0.03 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 6.4-10.9 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 6.7-11.0 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 7.0-11.0 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 7.0-12.6 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 7.7-12.6 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 8.1-14.3 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 8.6-11.7 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 8.6-12.8 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 9 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 412 far 6 85 8 - 4.0-8.4 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.6-6.1 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 5.9-6.4 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 6.6-11.5 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 7.6-9.8 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 7.6-13.4 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 8.9-10.7 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.50 A increased from 5.30 A): 2 out of 8 assignments used, quality = 0.87: HB3 LEU 89 + HD2 PRO 112 OK 80 100 80 100 3.4-5.9 3754/1.8=87, ~3758=75, 3.1/3775=70, ~3776=66...(9) HB3 LEU 62 + HD2 PRO 112 OK 34 92 38 100 4.7-6.8 1873/3.6=78, ~3747=60, ~3751=39, ~3752=38...(20) HB3 LEU 86 - HD2 PRO 412 far 7 98 8 - 5.1-10.1 HB3 LEU 86 - HD2 PRO 112 far 2 98 3 - 5.5-12.0 HB3 LEU 89 - HD2 PRO 412 lone 2 100 40 5 3.2-9.1 3.1/3775=2, ~3776=1 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 6.8-11.3 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 8.9-11.5 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 9.6-12.0 Violated in 1 structures by 0.01 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.28 A increased from 4.70 A): 1 out of 4 assignments used, quality = 0.66: QD1 LEU 89 + HD2 PRO 112 OK 66 68 98 100 1.8-5.3 3753/1.8=94, ~3776=78, 3737/3732=77, ~3793=61...(13) QD2 LEU 93 - HD2 PRO 112 far 7 99 8 - 4.7-8.5 QD2 LEU 93 - HD2 PRO 412 far 5 99 5 - 5.1-10.4 QD1 LEU 89 - HD2 PRO 412 lone 1 68 38 5 2.4-7.7 ~3776=1, ~3787=1, 3.1/3774=1 Violated in 4 structures by 0.04 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.28: QD2 LEU 89 + HG3 PRO 112 OK 28 90 33 95 2.1-4.4 3793/2.3=46, 3795/2.3=42, 3744/3.8=40, ~3753=25...(11) QD2 LEU 89 - HG3 PRO 412 lone 0 90 30 2 1.7-7.7 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 4.4-7.4 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 5.4-8.2 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 5.6-10.9 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 6.6-12.5 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 6.8-9.9 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 9.3-12.7 Violated in 18 structures by 0.72 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 12 assignments used, quality = 0.32: QG1 VAL 88 + HG3 PRO 112 OK 32 100 33 98 2.2-4.5 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 3743/3.8=36...(9) QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 4.3-7.5 QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 4.4-9.7 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 6.5-9.6 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.6-10.4 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 6.9-9.8 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 7.2-9.0 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 7.7-10.9 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 9.2-13.4 HB3 LEU 96 - HG3 PRO 412 far 0 93 0 - 9.5-13.0 QD2 LEU 118 - HG3 PRO 412 far 0 98 0 - 9.9-13.5 QD1 ILE 100 - HG3 PRO 112 far 0 68 0 - 9.9-13.0 Violated in 17 structures by 0.82 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + HG3 PRO 112 far 10 99 10 - 3.6-6.3 QG2 VAL 88 + HG3 PRO 412 far 0 99 0 - 5.5-8.0 QG1 VAL 119 + HG3 PRO 112 far 0 68 0 - 7.1-9.2 QG1 VAL 119 + HG3 PRO 412 far 0 68 0 - 8.6-11.7 Violated in 19 structures by 1.51 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 112 far 9 63 15 - 3.4-6.2 HB3 LEU 93 + HG3 PRO 412 far 2 100 3 - 3.9-9.9 HB3 LEU 86 + HG3 PRO 412 far 0 65 0 - 5.4-10.0 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 5.6-12.2 HG LEU 62 + HG3 PRO 412 far 0 63 0 - 5.7-8.9 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 6.1-9.7 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 7.0-12.9 HB3 LEU 65 + HG3 PRO 412 far 0 90 0 - 7.6-10.1 Violated in 20 structures by 1.63 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.0-4.7 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 4.8-6.2 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 5.0-9.3 HA3 GLY 94 - HG3 PRO 412 far 0 78 0 - 5.3-10.7 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 5.7-8.8 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 6.1-9.6 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 6.3-12.0 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 6.9-9.8 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 7.0-12.8 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.8-9.1 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 9.1-11.8 HA3 GLY 94 - HG3 PRO 112 far 0 78 0 - 9.5-14.3 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 6.7-11.0 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 9.5-11.2 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 14 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 113 - HG2 PRO 112 far 2 96 3 - 4.2-6.2 HA LEU 62 - HG2 PRO 112 far 2 60 3 - 4.1-6.1 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 5.1-9.4 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 5.8-8.7 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.0-10.6 HA3 GLY 94 - HG2 PRO 412 far 0 78 0 - 6.2-11.1 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 6.7-11.5 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 7.5-10.1 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 8.5-14.5 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.7-9.3 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 8.9-11.9 HA3 GLY 94 - HG2 PRO 112 far 0 78 0 - 8.9-13.3 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.2-12.3 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 9.1-11.2 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 12 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 0 81 0 - 4.2-7.2 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 4.8-11.4 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 5.5-9.0 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 6.0-8.1 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 7.1-9.4 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 7.4-10.7 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 7.7-11.4 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.9-10.1 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 8.7-11.1 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 8.9-12.5 HB3 PRO 58 - HG2 PRO 412 far 0 65 0 - 9.8-13.3 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 11 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 4.8-9.1 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 4.9-7.2 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 5.6-8.3 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 5.9-10.4 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 6.9-9.2 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.3-8.3 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 8.5-14.5 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 8.9-13.9 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 10.0-14.9 HB2 ARG 74 - HG2 PRO 112 far 0 78 0 - 10.0-14.2 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 10 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 412 far 0 97 0 - 4.1-9.0 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 4.9-10.6 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 5.8-10.7 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 6.3-10.6 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 6.8-11.7 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 6.8-10.5 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 7.2-10.3 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.3-12.4 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 5.50 A increased from 4.41 A): 1 out of 8 assignments used, quality = 0.71: HB3 LEU 89 + HG2 PRO 112 OK 71 71 100 100 3.2-5.7 ~3776=74, 3.9/3811=69, ~3758=69, ~3793=60...(12) HB3 LEU 86 - HG2 PRO 412 far 10 83 13 - 4.1-8.9 HB3 LEU 93 - HG2 PRO 412 far 7 97 8 - 4.5-10.7 HB3 LEU 65 - HG2 PRO 112 far 5 98 5 - 4.5-8.8 HB3 LEU 93 - HG2 PRO 112 far 5 97 5 - 5.1-11.5 HB3 LEU 89 - HG2 PRO 412 lone 2 71 43 7 2.2-9.2 3.9/3811=3, ~3776=1, ~3775=1 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 5.9-11.3 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 7.4-9.6 Violated in 3 structures by 0.03 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.30 A increased from 4.99 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 88 + HG2 PRO 112 OK 96 99 98 100 2.7-5.5 2.1/3789=95, ~3777=83, ~3796=72, ~3794=71...(7) QG2 VAL 88 - HG2 PRO 412 far 10 99 10 - 5.5-8.1 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 7.5-9.5 QG1 VAL 119 - HG2 PRO 412 far 0 68 0 - 9.6-12.7 Violated in 5 structures by 0.07 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 9 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.5-3.9 3777/1.8=90, 3796/2.3=77, 3794/2.3=76, 3743/3.8=50...(9) QG1 VAL 88 - HG2 PRO 412 far 2 100 3 - 4.6-7.9 QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 5.1-10.7 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 5.9-9.6 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.4-9.3 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.7-9.0 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 7.7-10.0 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.4-10.7 QD1 ILE 100 - HG2 PRO 112 far 0 68 0 - 9.9-13.0 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 8 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 112 far 5 92 5 - 3.4-6.7 QD1 LEU 87 + HG2 PRO 112 far 2 60 3 - 4.4-9.5 QD1 LEU 65 + HG2 PRO 412 far 0 92 0 - 5.0-7.8 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 5.4-8.4 QD2 LEU 93 + HG2 PRO 412 far 0 60 0 - 5.6-10.3 QD1 LEU 87 + HG2 PRO 412 far 0 60 0 - 6.4-9.0 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 6.9-11.5 QD1 LEU 84 + HG2 PRO 412 far 0 60 0 - 8.9-12.1 Violated in 17 structures by 0.48 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.98 A increased from 4.19 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + HB3 PRO 112 OK 79 96 83 100 1.2-4.1 2.1/3751=68, 3792/1.8=63, ~3747=62, ~3746=60...(29) QD1 LEU 62 + HB3 PRO 412 OK 40 96 43 100 3.3-6.2 ~8264=72, ~8268=64, 3745/2.3=30, 3792/1.8=29...(19) Violated in 1 structures by 0.02 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.27 A increased from 4.02 A): 2 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HB2 PRO 112 OK 81 85 95 100 1.3-4.3 2.1/3752=57, ~3747=46, ~3746=45, 3745/2.3=41...(27) QD1 LEU 62 + HB2 PRO 412 OK 37 85 45 97 2.9-6.0 ~8266=53, ~8268=48, 3745/2.3=24, 2.1/3752=23...(18) Violated in 1 structures by 0.01 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.75: QD2 LEU 89 + HB2 PRO 112 OK 75 90 83 100 1.5-3.8 3744/2.3=83, 3776/2.3=82, 3795/1.8=70, ~3753=33...(16) QD2 LEU 89 - HB2 PRO 412 far 14 90 15 - 3.3-8.6 QD1 LEU 65 - HB2 PRO 112 far 8 100 8 - 3.1-6.2 QD1 LEU 65 - HB2 PRO 412 far 0 100 0 - 5.1-7.4 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 5.8-8.8 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.5-10.0 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 7.8-12.1 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 7.9-10.8 Violated in 12 structures by 0.20 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 16 assignments used, quality = 0.65: QG1 VAL 88 + HB2 PRO 112 OK 65 100 65 100 1.6-3.6 3796/1.8=76, 3777/2.3=74, 3789/2.3=61, 3743/2.3=59...(12) QD1 LEU 93 - HB2 PRO 412 far 3 60 5 - 3.9-8.6 QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 4.6-7.6 QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 6.0-8.9 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 6.4-8.7 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.2-10.1 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.2-10.0 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 7.6-11.2 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 7.6-11.2 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 8.1-11.1 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 8.2-12.7 QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 8.7-14.4 QD2 LEU 86 - HB3 PRO 38 far 0 73 0 - 8.8-13.0 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 8.9-12.9 QD1 ILE 100 - HB2 PRO 412 far 0 68 0 - 9.0-12.9 QD2 LEU 118 - HB2 PRO 412 far 0 98 0 - 9.9-12.6 Violated in 16 structures by 0.45 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.88: QD2 LEU 89 + HB3 PRO 112 OK 88 90 98 100 1.5-4.6 3744/2.3=89, 3776/2.3=87, 3793/1.8=82, ~3753=37...(15) QD1 LEU 65 - HB3 PRO 112 far 18 100 18 - 2.8-6.3 QD2 LEU 89 - HB3 PRO 412 far 5 90 5 - 4.4-9.8 QD1 LEU 65 - HB3 PRO 412 far 0 100 0 - 5.5-7.9 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.6-10.4 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 8.0-12.4 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 8.1-10.5 Violated in 2 structures by 0.01 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 13 assignments used, quality = 0.97: QG1 VAL 88 + HB3 PRO 112 OK 97 100 98 100 1.7-4.1 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 3743/2.3=58...(14) QD1 LEU 93 - HB3 PRO 412 far 2 60 3 - 4.2-9.6 QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 4.8-7.7 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 5.8-8.7 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 6.3-9.3 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.1-10.4 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.3-9.8 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 7.4-11.5 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 7.9-11.1 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 8.2-13.2 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 8.4-12.3 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 9.5-13.0 QD1 ILE 100 - HB3 PRO 412 far 0 68 0 - 9.8-14.0 Violated in 2 structures by 0.02 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 10 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 3.6-8.1 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 4.5-7.9 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 5.1-10.0 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 7.4-12.3 HG LEU 86 - HB2 PRO 412 far 0 81 0 - 8.2-12.6 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 9.0-12.2 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.2-12.0 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.6-12.6 HG LEU 86 - HB3 PRO 38 far 0 64 0 - 9.8-15.5 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 13 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 PRO 412 far 4 89 5 - 3.0-7.6 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 3.9-7.2 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 4.7-6.9 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 5.0-11.0 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.0-9.4 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.1-6.3 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 6.1-7.7 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 6.6-11.0 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.0-7.8 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 7.8-12.6 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.1-15.0 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.1-9.8 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 6.6-11.5 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 8.3-11.6 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 3 out of 17 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLU 113 + HB3 PRO 112 OK 36 96 38 99 3.8-5.7 4.9=64, 3836/8266=45, ~3814=34, ~3812=33...(14) HA LEU 62 + HB3 PRO 112 OK 29 60 53 93 2.9-6.0 8202/3796=62, ~1873=38, 3.9/3751=37, 3.9/3791=28...(10) HA GLU 113 - HB3 PRO 412 far 5 96 5 - 3.7-7.8 HA3 GLY 94 - HB3 PRO 412 far 2 78 3 - 4.5-9.0 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 6.6-9.1 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 7.0-11.3 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.7-11.8 HA LEU 62 - HB3 PRO 412 far 0 60 0 - 8.1-10.6 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 8.2-13.6 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 8.8-12.7 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.9-9.5 HA2 GLY 110 - HB3 PRO 412 far 0 98 0 - 9.4-15.2 HD2 PRO 126 - HB3 PRO 112 far 0 96 0 - 9.6-25.0 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 9.7-14.1 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 10.0-13.4 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.0-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 52 96 55 98 3.7-4.4 4.9=52, 3836/8264=39, ~3814=29, ~3812=29...(14) HA LEU 62 - HB2 PRO 112 poor 20 60 33 - 3.1-5.0 HA3 GLY 94 - HB2 PRO 412 far 6 78 8 - 3.8-8.5 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 4.4-7.0 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.4-10.2 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 6.6-8.9 HA LEU 62 - HB2 PRO 412 far 0 60 0 - 6.7-9.5 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 8.4-12.5 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 8.4-13.7 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 8.5-10.0 HA2 GLY 110 - HB2 PRO 412 far 0 98 0 - 8.7-13.7 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 9.0-12.7 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 9.6-12.4 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-4.0 3.0=100 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.2-9.9 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 8.6-11.1 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 6 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 3.3-4.3 535/3.5=85, 534/3804=76, 1279/3744=60, 572/4.8=49...(12) H GLU 114 - HA PRO 412 far 0 96 0 - 6.1-8.6 H ALA 61 - HA PRO 112 far 0 63 0 - 6.5-9.4 H LEU 118 - HA PRO 112 far 0 90 0 - 6.6-8.4 H ALA 61 - HA PRO 412 far 0 63 0 - 8.7-12.0 H LEU 118 - HA PRO 412 far 0 90 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.84: H ALA 115 + HA PRO 112 OK 84 98 88 98 2.8-3.9 2.9/3742=49, 534/3803=44, 565/3805=43, 543/3.5=43...(14) H ALA 115 - HA PRO 412 far 0 98 0 - 7.4-9.4 H VAL 104 - HA PRO 112 far 0 97 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.77 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.79: H ALA 116 + HA PRO 112 OK 79 81 100 98 2.9-5.0 565/3804=58, 3.6/3742=50, 544/3.5=43, 975/5.3=39...(10) H LEU 89 - HA PRO 112 far 2 85 3 - 4.9-7.4 H ALA 116 - HA PRO 412 far 0 81 0 - 5.9-9.4 H LEU 89 - HA PRO 412 far 0 85 0 - 6.7-11.2 Violated in 2 structures by 0.02 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 2 out of 5 assignments used, quality = 0.94: H GLU 114 + HB2 PRO 112 OK 92 99 93 100 4.3-5.5 535/3.7=92, 1279/3793=62, 3803/2.3=60, 6.8=54...(10) H ALA 43 + HB3 PRO 38 OK 24 59 48 86 3.4-7.4 ~1517=59, ~1526=55, 740/8.5=20, 695/8.7=7 H GLU 114 - HB2 PRO 412 far 0 99 0 - 6.7-9.9 H LEU 118 - HB2 PRO 112 far 0 100 0 - 7.9-9.9 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 8.4-15.2 Violated in 0 structures by 0.00 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 2.6-4.4 3.7=100 H GLU 113 - HB3 PRO 412 far 0 93 0 - 4.8-8.9 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.8-8.2 H VAL 88 - HB3 PRO 412 far 0 89 0 - 6.6-9.6 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.7-8.9 H GLY 110 - HB3 PRO 412 far 0 73 0 - 9.7-14.3 Violated in 2 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.2-3.6 3.5=100 H GLU 113 - HA PRO 412 poor 8 93 35 23 4.4-7.9 1274/3745=10, 2.9/1035=6, 1274/2290=4, 1275/2289=3 H GLY 110 - HA PRO 112 far 0 73 0 - 6.2-6.9 H VAL 88 - HA PRO 112 far 0 89 0 - 7.5-9.8 H GLY 110 - HA PRO 412 far 0 73 0 - 8.5-13.4 H VAL 88 - HA PRO 412 far 0 89 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 2.2-3.9 3.7=100 H GLU 113 - HB2 PRO 412 far 5 93 5 - 4.6-7.9 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.5-7.7 H VAL 88 - HB2 PRO 412 far 0 89 0 - 6.5-9.1 H GLY 110 - HB2 PRO 112 far 0 73 0 - 7.9-9.2 H GLY 110 - HB2 PRO 412 far 0 73 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 7 assignments used, quality = 0.97: H LEU 89 + HG2 PRO 112 OK 97 100 98 99 3.1-4.8 470/2.3=79, 4.1/3789=57, 1129=56, 4.1/3788=45...(7) H LEU 89 - HG2 PRO 412 lone 4 100 25 16 4.1-8.5 2314/3749=13, 3.9/3787=1, 8.9/1049=1 H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.5-8.3 H GLN 59 - HG2 PRO 112 far 0 85 0 - 7.5-11.8 H LEU 68 - HG2 PRO 112 far 0 100 0 - 8.6-13.3 H ALA 116 - HG2 PRO 412 far 0 100 0 - 8.9-12.3 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.0-12.8 Violated in 3 structures by 0.01 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-4.5 549/2.3=84, 5.0=83, 3814/1.8=80, 3816/2.3=65...(18) H VAL 88 - HG2 PRO 112 far 2 89 3 - 4.8-7.0 H VAL 88 - HG2 PRO 412 far 2 89 3 - 5.0-7.9 H GLU 113 - HG2 PRO 412 far 0 93 0 - 5.9-10.4 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.5-9.2 H GLY 110 - HG2 PRO 412 far 0 73 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 0 out of 6 assignments used, quality = 0.00: H LEU 89 + HG3 PRO 412 poor 19 97 20 - 3.7-7.7 H LEU 89 + HG3 PRO 112 far 17 97 18 - 2.9-6.1 H ALA 116 + HG3 PRO 112 far 0 96 0 - 5.8-7.6 H GLN 59 + HG3 PRO 112 far 0 63 0 - 6.9-10.9 H ALA 116 + HG3 PRO 412 far 0 96 0 - 7.7-10.7 H GLN 59 + HG3 PRO 412 far 0 63 0 - 9.3-12.6 Violated in 18 structures by 0.70 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.7-3.2 549/2.3=84, 5.0=82, 3812/1.8=78, 3816/2.3=64...(19) H VAL 88 - HG3 PRO 112 far 0 89 0 - 5.5-8.8 H VAL 88 - HG3 PRO 412 far 0 89 0 - 5.8-8.1 H GLU 113 - HG3 PRO 412 far 0 93 0 - 6.8-9.5 H GLY 110 - HG3 PRO 412 far 0 73 0 - 7.4-12.2 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.1-9.3 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 6 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-3.2 549=92, 3814/2.3=79, 3812/2.3=78, 3816/1.8=76...(14) H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.5-7.4 H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.6-8.9 H GLU 113 - HD2 PRO 412 far 0 93 0 - 6.6-10.4 H VAL 88 - HD2 PRO 412 far 0 89 0 - 7.1-9.3 H GLY 110 - HD2 PRO 412 far 0 73 0 - 7.3-12.8 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 6 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-4.1 549/1.8=93, 3814/2.3=82, 3812/2.3=82, 5.6=75...(15) H GLU 113 - HD3 PRO 412 far 12 93 13 - 4.9-8.8 H VAL 88 - HD3 PRO 112 far 2 89 3 - 5.4-7.6 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.4-7.3 H VAL 88 - HD3 PRO 412 far 0 89 0 - 7.0-9.9 H GLY 110 - HD3 PRO 412 far 0 73 0 - 8.9-14.4 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 5.16 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.4-5.1 4.9=100 H GLU 114 - HG2 GLU 413 far 14 93 15 - 4.7-7.6 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.4-9.4 H GLU 85 - HG2 GLU 413 far 0 60 0 - 8.1-13.1 H LEU 118 - HG2 GLU 413 far 0 97 0 - 8.3-11.7 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 6 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 1.8-3.9 1266=86, 1267/1.8=77, 1268/3.0=72, 2.9/1429=68...(21) H GLU 113 - HG2 GLU 413 far 0 93 0 - 4.5-7.7 H GLY 110 - HG2 GLU 413 far 0 73 0 - 5.8-8.1 H VAL 88 - HG2 GLU 413 far 0 89 0 - 7.2-9.5 H GLY 110 - HG2 GLU 113 far 0 73 0 - 9.2-11.6 H VAL 88 - HG2 GLU 113 far 0 89 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.50 A increased from 4.40 A): 1 out of 6 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 3.4-5.7 4.9=100 H GLU 114 - HG3 GLU 413 lone 0 93 30 1 3.9-8.2 H GLU 85 - HG3 GLU 413 far 0 60 0 - 7.3-12.7 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.8-10.0 H LEU 118 - HG3 GLU 413 far 0 97 0 - 8.4-13.3 H GLU 85 - HG3 GLU 113 far 0 60 0 - 9.1-14.1 Violated in 6 structures by 0.03 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 1.7-4.2 1267=100, 1266/1.8=84, 1268/3.0=78, 2.9/1431=68...(19) H GLU 113 - HG3 GLU 413 far 12 100 13 - 3.7-8.1 H GLY 110 - HG3 GLU 413 far 0 92 0 - 5.0-8.9 H VAL 88 - HG3 GLU 413 far 0 68 0 - 6.6-9.7 H GLY 110 - HG3 GLU 113 far 0 92 0 - 8.7-11.5 H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.7-12.1 Violated in 1 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.6-2.9 2.9=100 H VAL 88 - HA ARG 66 poor 17 46 38 - 2.3-4.7 H VAL 88 - HA ARG 366 far 0 46 0 - 4.2-7.0 H GLY 110 - HA GLU 413 far 0 73 0 - 4.8-9.0 H GLU 113 - HA GLU 413 far 0 93 0 - 5.8-9.1 H GLY 110 - HA GLU 113 far 0 73 0 - 7.9-10.0 H VAL 88 - HA GLU 413 far 0 89 0 - 8.8-11.2 H GLU 113 - HA ARG 66 far 0 49 0 - 9.1-12.0 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 7 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.1-3.5 3.6=100 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 5.5-7.7 H GLU 114 - HA GLU 413 far 0 99 0 - 5.6-8.5 H LEU 118 - HA GLU 113 far 0 100 0 - 5.6-6.9 H GLN 82 - HA ARG 66 far 0 49 0 - 7.4-11.4 H LEU 118 - HA GLU 413 far 0 100 0 - 8.0-11.2 H ALA 43 - HA ARG 66 far 0 37 0 - 9.0-12.3 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 10 assignments used, quality = 0.56: H GLU 67 + HA ARG 66 OK 56 56 100 100 2.7-3.6 3.6=100 QE PHE 47 - HA ARG 66 poor 19 34 60 91 2.5-5.8 316/8234=39, 2.2/103=26, 311/2541=25, 315/6.1=20...(13) HH2 TRP 72 - HA ARG 366 poor 17 57 30 - 3.3-5.8 QE PHE 47 - HA ARG 366 poor 15 34 45 - 3.5-5.3 HZ2 TRP 72 - HA ARG 366 poor 10 28 35 - 3.1-5.9 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 4.8-7.2 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 5.0-7.4 H GLU 67 - HA ARG 366 far 0 56 0 - 6.3-10.2 H GLU 67 - HA GLU 113 far 0 99 0 - 9.7-13.1 QE PHE 47 - HA GLU 113 far 0 71 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 5.12 A increased from 4.09 A): 2 out of 8 assignments used, quality = 0.83: H ALA 116 + HA GLU 113 OK 77 81 95 100 3.1-5.4 2.9/1623=88, 565/567=69, 544/2.9=54, 975=53...(14) H LEU 68 + HA ARG 66 OK 29 49 60 100 3.3-6.1 217/3.6=85, 973/5.3=60, 6.5=50, 6.6/2541=34...(10) H LEU 89 - HA ARG 66 poor 15 43 35 - 4.3-6.6 H ALA 116 - HA GLU 413 poor 6 81 30 24 4.2-7.1 978/3837=14, 3805/1035=4, 964/112=3, 965/107=3 H LEU 89 - HA GLU 413 far 2 85 3 - 5.2-9.1 H LEU 89 - HA ARG 366 far 0 43 0 - 7.3-9.9 H LEU 89 - HA GLU 113 far 0 85 0 - 7.7-10.1 H LEU 68 - HA ARG 366 far 0 49 0 - 8.4-11.4 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 4 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.4-2.9 3.0=100 H GLU 81 - HA ARG 66 far 0 37 0 - 7.1-11.2 H ARG 66 - HA ARG 366 far 0 54 0 - 7.4-9.6 H ARG 66 - HA GLU 113 far 0 98 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 4.50 A increased from 3.79 A): 2 out of 16 assignments used, quality = 0.87: H GLU 114 + HB3 GLU 113 OK 76 76 100 100 2.6-4.3 4.2=100 H GLN 82 + HB3 GLU 81 OK 47 47 100 100 2.5-4.3 4.6=92, 1058/2.9=76, 335/4.0=66, 2922/1.8=55...(10) H GLU 114 - HB3 GLU 413 far 13 76 18 - 4.2-8.3 H GLN 82 - HB2 ARG 74 far 7 75 10 - 3.4-6.6 H GLU 85 - HB2 ARG 74 far 4 56 8 - 4.1-7.4 H GLU 85 - HB3 GLU 81 far 1 33 3 - 4.0-7.8 H GLU 85 - HB3 GLU 381 far 0 33 0 - 5.4-13.8 H LEU 118 - HB3 GLU 113 far 0 85 0 - 6.4-7.8 H GLN 82 - HB3 GLU 381 far 0 47 0 - 6.4-12.7 H GLU 85 - HB2 ARG 374 far 0 56 0 - 7.3-12.1 H LEU 118 - HB3 GLU 413 far 0 85 0 - 7.4-11.8 HE21 GLN 71 - HB3 GLU 81 far 0 43 0 - 7.5-15.4 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 7.9-11.9 H GLN 82 - HB2 ARG 374 far 0 75 0 - 8.0-13.0 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.5-12.3 H GLU 85 - HB3 GLU 413 far 0 83 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 9 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.3-3.6 1268/1.8=88, 4.0=82, 1266/3.0=56, 1267/3.0=55...(22) H GLY 110 - HB3 GLU 413 far 16 92 18 - 2.8-7.3 H GLU 113 - HB3 GLU 413 far 0 100 0 - 5.0-8.8 H VAL 88 - HB3 GLU 81 far 0 26 0 - 6.0-13.5 H VAL 88 - HB2 ARG 74 far 0 44 0 - 7.1-10.3 H GLU 113 - HB3 GLU 81 far 0 46 0 - 8.0-16.1 H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.4-9.9 H VAL 88 - HB3 GLU 413 far 0 68 0 - 9.4-11.9 H VAL 88 - HB2 ARG 374 far 0 44 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.89: H GLU 114 + HB2 GLU 113 OK 86 93 98 95 2.2-3.8 4.2=65, 535/4.0=43, 4.9/3851=36, 1277/6.1=20...(12) H GLN 82 + HB2 GLU 81 OK 22 65 35 98 2.2-4.3 1062/1.8=54, 1058/2.9=53, 4.6=50, 339/4.0=44...(9) H GLU 85 - HB2 GLU 381 far 0 33 0 - 4.7-14.1 H GLU 85 - HB2 GLU 81 far 0 33 0 - 5.0-8.4 H GLU 114 - HB2 GLU 413 far 0 93 0 - 5.2-9.5 H GLN 82 - HB2 GLU 381 far 0 65 0 - 5.8-12.4 HE21 GLN 71 - HB2 GLU 81 far 0 49 0 - 5.9-15.2 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.2-8.3 H GLU 85 - HB2 GLU 413 far 0 60 0 - 8.7-14.8 H LEU 118 - HB2 GLU 413 far 0 97 0 - 8.7-13.2 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 8 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.2-2.8 4.0=83, 3827/1.8=71, 1266/3.0=53, 1267/3.0=52...(22) H GLY 110 - HB2 GLU 413 far 13 73 18 - 3.4-8.9 H GLU 113 - HB2 GLU 413 far 0 93 0 - 5.4-9.7 H VAL 88 - HB2 GLU 81 far 0 53 0 - 6.8-14.0 H GLY 110 - HB2 GLU 113 far 0 73 0 - 7.6-9.3 H VAL 88 - HB2 GLU 413 far 0 89 0 - 8.4-11.5 H GLU 113 - HB2 GLU 81 far 0 57 0 - 9.1-16.8 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.1-12.8 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 8 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 3.5-3.8 4.0=96, 1050/1.8=82, 1051/2.9=59, 1052/2.9=48...(11) H GLU 81 - HB2 ARG 74 far 2 64 3 - 4.0-6.8 H GLU 81 - HB2 ARG 374 far 0 64 0 - 5.3-11.9 H ARG 66 - HB3 GLU 81 far 0 37 0 - 5.5-14.7 H ARG 66 - HB2 ARG 74 far 0 61 0 - 7.5-13.4 H GLU 81 - HB3 GLU 381 far 0 39 0 - 8.1-14.6 H ARG 66 - HB3 GLU 113 far 0 89 0 - 9.2-11.2 H ARG 66 - HB3 GLU 413 far 0 89 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.4-3.4 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=39...(10) H ARG 66 - HB2 GLU 81 far 0 63 0 - 5.6-15.0 H GLU 81 - HB2 GLU 381 far 0 43 0 - 7.0-14.1 H ARG 66 - HB2 GLU 113 far 0 98 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.26 A increased from 4.95 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 62 + HG2 GLU 113 OK 84 99 85 100 2.5-5.9 8301/3838=54, 3835/1.8=50, 2.1/3833=45, 3837/1429=45...(17) QD1 LEU 62 + HG2 GLU 413 OK 47 99 50 95 1.8-5.4 3835/1.8=40, ~3834=39, 2.1/3840=37, 2.1/3833=28...(14) Violated in 1 structures by 0.03 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.50 A increased from 5.18 A): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 62 + HG2 GLU 113 OK 79 100 80 100 3.8-6.8 2.1/3832=53, 5.9/3841=49, ~3835=41, 1275/1266=39...(14) QD2 LEU 62 + HG2 GLU 413 OK 49 100 50 99 2.0-5.6 3836/492=81, 3834/1.8=54, 2.1/3840=39, ~3835=33...(12) Violated in 2 structures by 0.07 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 2 out of 2 assignments used, quality = 0.50: QD2 LEU 62 + HG3 GLU 413 OK 36 95 40 94 2.5-6.9 3836/3.7=66, 2.1/3835=38, ~3840=25, 3833/1.8=25...(10) QD2 LEU 62 + HG3 GLU 113 OK 23 95 25 97 4.3-7.3 2.1/3835=47, 3833/1.8=40, 1275/1267=34, ~3832=34...(11) Violated in 16 structures by 0.71 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.49: QD1 LEU 62 + HG3 GLU 113 OK 32 89 38 95 2.7-6.0 3832/1.8=37, 3837/1431=32, 1274/1267=26, ~3833=26...(13) QD1 LEU 62 + HG3 GLU 413 OK 25 89 33 88 2.6-6.7 2.1/3834=40, ~3840=21, 3832/1.8=21, ~8211=18...(13) Violated in 15 structures by 0.66 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 62 - HA GLU 413 poor 18 100 23 79 3.8-6.2 3834/3.7=25, 2.1/3837=18, 8211/3.7=16, 1275/3.0=13...(16) QD2 LEU 62 - HA GLU 113 far 2 100 3 - 4.0-6.5 HB3 ARG 44 - HA ARG 66 far 1 57 3 - 3.7-8.3 QD1 LEU 73 - HA ARG 66 far 0 54 0 - 4.9-8.1 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 5.0-7.5 QD1 LEU 73 - HA ARG 366 far 0 54 0 - 5.1-8.4 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 5.8-8.8 HB3 ARG 44 - HA ARG 366 far 0 57 0 - 6.7-10.2 Violated in 16 structures by 0.30 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 4.94 A increased from 3.95 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 62 + HA GLU 113 OK 91 99 93 100 1.9-5.5 1619/1623=85, 1288/567=57, 1274/2.9=38, 3832/1429=35...(26) QD1 LEU 62 + HA GLU 413 OK 44 99 45 99 3.3-6.0 2.1/3836=90, 3835/3.7=28, 1274/3.0=20, 3832/1429=20...(18) QD1 LEU 62 - HA ARG 366 far 0 55 0 - 5.6-9.6 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 5.7-8.3 Violated in 3 structures by 0.06 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.68: QB ALA 116 + HG2 GLU 113 OK 68 93 75 98 3.6-6.5 1623/3.9=85, 1271/1266=57, 8301/3832=44, 1285/7.7=32 QB ALA 116 - HG2 GLU 413 poor 8 93 28 30 3.8-7.6 8301/3832=25, 4.6/3840=7 HG3 GLN 91 - HG2 GLU 413 far 4 87 5 - 5.3-10.9 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 8.7-14.0 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 9.0-11.7 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 9.6-14.6 Violated in 11 structures by 0.20 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 116 + HG3 GLU 113 far 7 100 8 - 4.1-7.2 QB ALA 116 + HG3 GLU 413 far 5 100 5 - 4.4-9.1 HG3 GLN 91 + HG3 GLU 413 far 0 65 0 - 5.3-12.0 HG3 GLN 91 + HG3 GLU 113 far 0 65 0 - 8.9-15.7 Violated in 20 structures by 1.72 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.49: HG LEU 62 + HG2 GLU 413 OK 29 99 38 78 3.0-8.2 ~3834=36, ~3835=29, 2.1/8211=26, 2.1/3832=26...(6) HG LEU 62 + HG2 GLU 113 OK 28 99 30 94 3.8-6.2 2.1/3832=46, 2.1/3833=41, ~3835=36, 6.8/3841=33...(11) QB ALA 115 - HG2 GLU 413 lone 7 99 48 14 2.9-5.9 4.6/3838=5, 1270/1266=2, 1683/3.0=2, 1684/3.0=2 QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.2-7.2 Violated in 19 structures by 1.40 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 7 assignments used, quality = 0.24: QB ALA 63 + HG2 GLU 113 OK 24 100 45 53 3.7-5.3 5.9/3832=22, 5.9/3833=20, 1696/3.9=14, 6.8/3840=13 QB ALA 117 - HG2 GLU 113 far 11 71 15 - 3.5-6.4 QB ALA 63 - HG2 GLU 413 far 0 100 0 - 6.9-10.8 QB ALA 117 - HG2 GLU 413 far 0 71 0 - 7.1-10.2 HB2 LEU 96 - HG2 GLU 413 far 0 100 0 - 7.6-13.0 QG ARG 108 - HG2 GLU 413 far 0 85 0 - 9.1-13.7 HB2 LEU 96 - HG2 GLU 113 far 0 100 0 - 9.7-14.8 Violated in 20 structures by 4.21 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 4.06 A increased from 3.42 A): 1 out of 12 assignments used, quality = 0.86: QB ALA 116 + HA GLU 113 OK 86 93 93 99 2.1-4.3 1623=86, 2.9/975=43, 1285/567=39, 1271/2.9=37...(13) HG3 GLN 91 - HA ARG 366 far 3 44 8 - 3.0-9.5 QB ALA 116 - HA GLU 413 far 0 93 0 - 4.5-6.8 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 4.6-8.5 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 5.7-10.7 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 6.7-10.1 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.9-9.8 QG2 THR 56 - HA GLU 113 far 0 78 0 - 7.5-11.0 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 7.9-14.2 QB ALA 116 - HA ARG 66 far 0 49 0 - 9.5-11.2 Violated in 2 structures by 0.01 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 100 1.4-2.5 8234=97, 3145/2.5=62, 944/3.0=44, 3144/3.4=35...(20) QG2 VAL 88 - HA ARG 366 far 0 53 0 - 4.6-7.0 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 5.5-8.6 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 5.8-7.8 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 6.9-9.5 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 7.1-9.1 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 5.10 A increased from 4.08 A): 1 out of 25 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 2.7-5.0 2.1/8234=100, 8199/2.5=97, 945/3.0=75, ~3145=73...(24) QD1 LEU 93 - HA GLU 413 poor 15 63 43 54 2.0-7.3 3287/5.4=33, 3299/6.9=11, 3.1/3854=8, 3880/4.8=5...(8) QD2 LEU 86 - HA ARG 66 poor 11 46 25 - 4.5-7.8 QD2 LEU 86 - HA ARG 366 far 8 46 18 - 4.5-9.6 QG1 VAL 88 - HA GLU 113 far 8 100 8 - 5.1-7.1 QG1 VAL 88 - HA GLU 413 far 3 100 3 - 5.2-7.6 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 5.7-6.4 QD1 LEU 118 - HA GLU 413 far 0 71 0 - 5.8-9.9 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 6.2-8.6 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 6.3-8.0 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 6.3-10.8 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 6.7-10.2 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 7.0-10.5 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 8.1-11.9 QD1 ILE 100 - HA GLU 413 far 0 65 0 - 8.2-12.5 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.3-11.6 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 8.6-12.5 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 8.9-12.7 QG2 VAL 77 - HA ARG 366 far 0 40 0 - 9.0-13.0 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 9.2-12.5 QD2 LEU 86 - HA GLU 413 far 0 89 0 - 9.6-12.0 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.6-13.8 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.9-12.5 Violated in 2 structures by 0.02 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 3.8-8.2 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 4.7-10.9 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.4-9.7 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 5.8-9.3 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 5.9-11.5 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 6.4-11.2 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 8.4-12.3 QB GLU 90 - HG3 GLU 113 far 0 100 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 5 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 100 100 1.8-1.8 1.8=100 HG3 GLU 113 - HG2 GLU 413 far 0 99 0 - 6.4-11.2 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 8.7-12.4 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 9.0-11.8 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 9.9-17.4 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 17 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 1 22 5 - 3.3-6.8 QG GLN 82 - HB3 GLU 381 far 1 22 3 - 3.3-11.0 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 4.3-8.5 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 4.6-8.7 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 4.8-8.2 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 5.5-9.6 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 6.0-9.4 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 6.3-12.9 HG3 GLN 71 - HB3 GLU 81 far 0 27 0 - 6.4-14.1 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 7.4-13.2 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 7.7-15.8 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 7.9-10.9 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 8.8-14.9 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 9.0-15.3 QB GLU 90 - HB2 ARG 74 far 0 75 0 - 9.0-12.5 QG GLN 82 - HB2 ARG 374 far 0 38 0 - 9.1-14.3 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 19 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.2-3.0 2.9=100 HB2 MET 83 - HB2 ARG 74 lone 3 69 38 11 1.4-5.8 2970/6.9=7, 2969/6.9=5 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 4.0-11.4 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 5.0-9.9 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 5.2-9.2 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 5.7-10.6 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 5.8-8.9 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 6.2-8.8 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 7.3-11.5 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 7.4-15.3 HG3 GLU 81 - HB2 ARG 374 far 0 69 0 - 7.5-14.4 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 7.6-16.6 HG3 GLU 67 - HB3 GLU 81 far 0 30 0 - 7.9-16.6 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 8.1-12.6 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 8.6-13.7 HG3 GLU 85 - HB2 ARG 374 far 0 40 0 - 9.4-14.7 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 9.6-13.9 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 9.9-16.7 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 14 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 PRO 112 - HG3 GLU 413 far 2 97 3 - 2.9-7.3 HB3 PRO 112 - HG3 GLU 113 far 2 97 3 - 3.1-6.6 HB2 LEU 93 - HG3 GLU 413 far 2 97 3 - 3.1-9.6 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 6.5-9.6 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 6.7-9.3 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 7.2-10.1 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 7.3-11.5 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 7.6-16.6 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 7.8-12.0 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 7.8-12.7 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 8.9-10.5 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 9.5-14.3 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 9.9-16.7 Violated in 2 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 6 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-2.7 3.0=98, 3.0/1431=34, 1268/1267=26, ~1429=20...(7) HG LEU 93 - HG3 GLU 413 far 0 65 0 - 4.2-12.5 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 6.1-10.5 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 7.9-17.0 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 8.6-14.4 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 8.9-12.9 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 13 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 93 - HG2 GLU 413 far 7 97 8 - 1.8-8.6 HB3 PRO 112 - HG2 GLU 413 far 5 97 5 - 2.4-6.5 HB3 PRO 112 - HG2 GLU 113 far 2 97 3 - 3.3-6.7 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 6.2-9.1 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 6.7-8.7 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.9-8.8 HB2 LEU 65 - HG2 GLU 413 far 0 65 0 - 6.9-11.1 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 7.7-15.8 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 7.8-11.2 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 7.9-10.9 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 8.6-10.1 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 9.3-14.4 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 6 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HG LEU 93 - HG2 GLU 413 far 2 65 3 - 3.3-11.3 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 6.9-10.1 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 8.1-16.2 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 8.8-13.8 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 9.3-12.0 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 25 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 LEU 93 - HA GLU 413 poor 9 97 25 39 0.9-6.5 1280/3.6=35, 3.1/3845=4, 3.0/490=1 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.6-5.4 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 3.7-7.8 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 3.8-5.7 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 4.4-12.6 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 4.9-10.7 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 6.2-10.3 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.5-8.3 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 6.6-9.1 QB ALA 61 - HA ARG 66 far 0 32 0 - 6.7-8.1 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.7-7.8 QB ALA 61 - HA GLU 413 far 0 68 0 - 6.9-8.6 HG LEU 118 - HA GLU 413 far 0 92 0 - 6.9-10.7 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 7.3-9.7 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 7.3-9.8 QB ALA 61 - HA ARG 366 far 0 32 0 - 7.5-9.2 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 7.5-12.6 QB ARG 46 - HA ARG 66 far 0 57 0 - 8.3-10.8 HB2 ARG 74 - HA ARG 366 far 0 58 0 - 9.0-12.7 HB3 GLU 125 - HA GLU 113 far 0 90 0 - 9.0-20.2 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 9.1-11.3 QB ARG 46 - HA ARG 366 far 0 57 0 - 9.4-12.3 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 9.6-17.8 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 10.0-13.4 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 28 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 1 48 3 - 2.4-12.5 HB2 LEU 93 - HB2 GLU 413 far 0 97 0 - 3.0-9.1 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 4.7-6.5 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 4.7-10.4 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 4.8-7.4 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 4.9-15.3 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 4.9-8.7 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 5.2-8.5 HB2 ARG 74 - HB2 GLU 381 far 0 67 0 - 5.3-11.9 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.3-9.2 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.1-11.2 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 7.7-15.7 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 7.7-12.7 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.7-8.8 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 8.0-14.3 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 8.0-15.0 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 8.3-15.8 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 8.3-15.8 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 8.4-11.3 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 8.4-11.0 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 8.4-17.7 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 8.6-10.4 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.2-11.7 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.5-17.6 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 9.8-13.7 HB2 LEU 93 - QB GLU 99 far 0 53 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 99 1.6-4.0 473=60, 3867/2.5=59, 573/1282=56, 553/3857=52...(10) HA PRO 109 - QB GLU 414 far 0 100 0 - 6.8-12.6 Violated in 1 structures by 0.01 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.89: H SER 111 + QB GLU 114 OK 89 100 90 99 2.0-3.3 1260=62, 1259/2.5=49, 563/3.4=35, 3863/2.5=33...(15) H SER 111 - QB GLU 414 far 0 100 0 - 6.1-10.7 H GLN 107 - QB GLU 114 far 0 98 0 - 6.3-8.1 H GLN 107 - QB GLU 414 far 0 98 0 - 8.1-12.5 Violated in 7 structures by 0.13 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-3.0 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.0-5.3 H GLU 114 - QB GLU 414 far 0 100 0 - 6.8-11.1 H LEU 118 - QB GLU 414 far 0 100 0 - 8.0-11.7 H ARG 123 - QB GLU 114 far 0 60 0 - 9.9-12.7 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 8 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 1.9-2.7 1282=98, 534/1277=62, 3870/2.5=40, 3865/2.5=38...(18) H ALA 115 - QB GLU 414 far 0 100 0 - 6.4-10.6 H VAL 104 - QB GLU 114 far 0 83 0 - 7.5-10.6 H GLY 128 - QB GLU 114 far 0 99 0 - 7.5-22.7 H GLY 121 - QB GLU 114 far 0 83 0 - 7.6-9.5 H GLN 91 - QB GLU 414 far 0 63 0 - 8.4-10.7 H GLN 91 - QB GLU 114 far 0 63 0 - 9.0-12.4 H GLY 121 - QB GLU 414 far 0 83 0 - 9.6-14.1 Violated in 1 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.87: H ALA 116 + QB GLU 114 OK 87 100 88 100 4.0-5.4 630/1282=95, 982/5.0=74, 975/5.5=62, 6.7=56...(11) H ALA 116 - QB GLU 414 far 0 100 0 - 8.0-10.5 H GLN 59 - QB GLU 114 far 0 92 0 - 8.4-10.3 H LEU 89 - QB GLU 114 far 0 100 0 - 8.7-11.0 H GLN 59 - QB GLU 414 far 0 92 0 - 8.9-11.6 H LEU 89 - QB GLU 414 far 0 100 0 - 9.2-12.4 Violated in 11 structures by 0.15 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 5.11 A increased from 4.09 A): 2 out of 4 assignments used, quality = 0.99: H GLU 113 + QB GLU 114 OK 92 100 93 100 3.6-5.3 536/3.4=88, 3866/2.5=70, 543/1282=66, 3875/2.5=59...(17) H GLY 110 + QB GLU 114 OK 90 95 95 100 2.8-4.6 537/3857=86, 3.6/3856=75, 1252/2.5=62, 539/3.4=60...(12) H GLY 110 - QB GLU 414 far 7 95 8 - 4.3-9.6 H GLU 113 - QB GLU 414 far 0 100 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 5.50 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.90: HA PRO 109 + HG3 GLU 114 OK 90 100 90 100 2.9-5.6 3867/1.8=96, 3856/2.5=94, 573/3865=63, 553/3863=61 HA PRO 109 - HG3 GLU 414 far 0 100 0 - 6.3-14.2 HA PRO 126 - QG GLU 54 far 0 64 0 - 9.1-18.8 Violated in 3 structures by 0.01 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 5.06 A increased from 4.49 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.3-5.2 1259/1.8=96, 3857/2.5=96, 563/3864=63, 542/3865=49...(9) H SER 111 - HG3 GLU 414 far 5 100 5 - 4.8-11.4 H GLN 107 - HG3 GLU 114 far 0 98 0 - 8.0-11.1 H GLN 107 - HG3 GLU 414 far 0 98 0 - 9.9-15.2 Violated in 1 structures by 0.01 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.6-3.4 1277/2.5=82, 1276/1.8=73, 3.0/1446=63, 4.9=46...(11) H LEU 118 - HG3 GLU 114 far 0 99 0 - 5.4-6.7 H ARG 123 - QG GLU 54 far 0 60 0 - 6.7-10.9 H GLU 114 - HG3 GLU 414 far 0 99 0 - 7.8-12.8 H LEU 118 - HG3 GLU 414 far 0 99 0 - 9.4-14.8 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.83 A increased from 4.29 A): 1 out of 9 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.3-4.7 1282/2.5=97, 4.9=93, 534/3864=84, 3870/1.8=81...(18) H ALA 115 - HG3 GLU 414 far 0 99 0 - 6.0-11.4 H GLN 91 - HG3 GLU 414 far 0 61 0 - 7.8-11.5 H GLY 121 - QG GLU 54 far 0 83 0 - 8.8-12.8 H GLN 91 - HG3 GLU 114 far 0 61 0 - 8.9-13.9 H GLY 128 - HG3 GLU 114 far 0 98 0 - 8.9-27.0 H VAL 104 - HG3 GLU 114 far 0 81 0 - 9.4-12.9 H VAL 104 - QG GLU 54 far 0 83 0 - 9.6-14.3 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.6-11.1 Violated in 1 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 5.28 A increased from 4.70 A): 1 out of 4 assignments used, quality = 0.94: H GLU 113 + HG3 GLU 114 OK 94 99 95 100 2.8-5.4 536/3864=85, 3875/1446=54, 543/3865=54, 3861/2.5=39...(15) H GLY 110 - HG3 GLU 114 far 16 93 18 - 3.7-7.1 H GLY 110 - HG3 GLU 414 far 12 93 13 - 4.0-11.0 H GLU 113 - HG3 GLU 414 far 0 99 0 - 8.4-13.3 Violated in 3 structures by 0.07 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + HG2 GLU 114 OK 97 100 98 99 2.3-4.5 3856/2.5=78, 3862/1.8=58, 553/1259=54, 573/3870=48...(6) HA PRO 109 - HG2 GLU 414 far 0 100 0 - 7.3-14.9 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 3 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.0-4.5 1259=100, 3857/2.5=89, 3863/1.8=67, 563/3869=52...(10) H SER 111 - HG2 GLU 414 far 0 100 0 - 6.3-12.4 H GLN 107 - HG2 GLU 114 far 0 98 0 - 8.5-10.8 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 4 assignments used, quality = 0.85: H GLU 114 + HG2 GLU 114 OK 85 95 90 100 2.9-4.2 1277/2.5=75, 3864/1.8=68, 1276=67, 534/3870=39...(11) H LEU 118 - HG2 GLU 114 far 0 98 0 - 6.6-7.6 H GLU 114 - HG2 GLU 414 far 0 95 0 - 8.5-13.5 H LEU 118 - HG2 GLU 414 far 0 98 0 - 9.5-14.7 Violated in 2 structures by 0.05 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.76 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.97: H ALA 115 + HG2 GLU 114 OK 97 100 98 100 3.2-4.6 1282/2.5=96, 4.9=90, 534/3869=81, 3865/1.8=78...(17) H ALA 115 - HG2 GLU 414 far 0 100 0 - 7.7-12.6 H GLN 91 - HG2 GLU 414 far 0 63 0 - 9.2-12.4 H GLY 128 - HG2 GLU 114 far 0 99 0 - 9.4-27.3 H GLN 91 - HG2 GLU 114 far 0 63 0 - 9.6-14.1 Violated in 3 structures by 0.04 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 5.50 A increased from 4.63 A): 2 out of 4 assignments used, quality = 0.94: H GLU 113 + HG2 GLU 114 OK 78 95 83 100 3.9-6.1 536/3869=82, 3866/1.8=81, 3875/4.0=58, 543/3870=55...(14) H GLY 110 + HG2 GLU 114 OK 74 76 98 100 3.3-5.8 3.6/3867=77, 1252=72, 537/1259=72, 539/3869=45...(9) H GLY 110 - HG2 GLU 414 far 6 76 8 - 5.5-11.5 H GLU 113 - HG2 GLU 414 far 0 95 0 - 8.6-12.8 Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 118 + HA GLU 114 OK 21 100 30 69 3.1-4.5 4.8/3882=29, 574/577=27, 1694/2062=23, 586/5.4=14...(6) H GLU 114 - HA GLU 414 far 0 100 0 - 7.9-11.3 H LEU 118 - HA GLU 414 far 0 100 0 - 9.2-13.0 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 7 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.6 3.6=100 H ALA 115 - HA GLU 414 far 0 97 0 - 5.4-9.5 H GLY 121 - HA GLU 114 far 0 60 0 - 7.4-8.7 H GLY 128 - HA GLU 114 far 0 100 0 - 8.2-25.5 H VAL 104 - HA GLU 114 far 0 60 0 - 9.1-11.6 H GLN 91 - HA GLU 414 far 0 85 0 - 9.2-11.6 H VAL 104 - HA GLU 414 far 0 60 0 - 9.3-14.2 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 8 assignments used, quality = 0.00: H ALA 116 + HA GLU 114 far 12 100 13 - 3.7-5.6 H GLN 59 + HA TYR 52 far 0 58 0 - 4.9-7.5 H GLN 59 + HA TYR 352 far 0 58 0 - 5.3-9.2 H ALA 116 + HA GLU 414 far 0 100 0 - 6.9-9.6 H GLN 59 + HA GLU 114 far 0 92 0 - 7.3-10.1 H LEU 89 + HA GLU 414 far 0 100 0 - 9.6-13.2 H GLN 101 + HA TYR 52 far 0 65 0 - 9.7-11.7 H GLN 59 + HA GLU 414 far 0 92 0 - 9.9-12.7 Violated in 20 structures by 1.48 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.48 A increased from 4.39 A): 1 out of 4 assignments used, quality = 0.95: H GLU 113 + HA GLU 114 OK 95 95 100 100 4.6-5.6 536/3.0=92, 543/3.6=67, 6.3=65, 3866/1446=63...(15) H GLY 110 - HA GLU 114 far 11 76 15 - 5.4-7.6 H GLY 110 - HA GLU 414 lone 4 76 43 11 3.9-8.6 1257/3287=10 H GLU 113 - HA GLU 414 far 0 95 0 - 8.6-11.9 Violated in 4 structures by 0.02 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 4.50 A increased from 3.60 A): 1 out of 19 assignments used, quality = 0.97: QD2 LEU 118 + HG3 GLU 114 OK 97 98 100 99 2.4-4.6 3879/1.8=71, 1278/3864=48, 3882/1446=46, 3880/2.5=43...(10) QD1 ILE 100 - QG GLU 54 poor 14 66 38 57 3.3-7.1 237/2190=42, 3486/2191=25 QD1 LEU 93 - HG3 GLU 414 poor 10 60 35 48 1.9-8.8 3287/502=34, 3299/5.4=11, 3880/2.5=7, 3845/7.0=5 QD1 LEU 118 - HG3 GLU 114 far 2 68 3 - 4.5-6.2 QG2 ILE 100 - QG GLU 54 lone 0 98 33 1 3.2-7.5 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 4.9-9.6 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 5.7-10.3 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 5.9-10.1 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 6.1-11.8 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.3-9.9 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 6.6-12.5 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.4-12.4 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 7.5-13.3 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 8.3-11.0 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 9.5-13.0 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.5-13.9 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 9.7-14.0 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 9.7-15.5 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.7-14.5 Violated in 4 structures by 0.03 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 14 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 354 far 0 99 0 - 5.0-10.7 QG GLN 105 - HG3 GLU 414 far 0 99 0 - 5.4-10.0 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.3-12.8 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 7.4-13.2 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 7.4-10.9 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 7.6-12.7 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 7.8-14.6 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 8.1-12.1 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 8.3-12.8 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 8.5-11.2 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.0-12.5 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 9.0-12.4 HG2 GLN 101 - HG3 GLU 414 far 0 83 0 - 9.4-15.0 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 8 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 - 5.8-7.8 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 6.7-13.7 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.0-10.8 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 7.8-14.6 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 9.0-12.1 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 9.3-15.1 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 4.80 A increased from 3.84 A): 1 out of 9 assignments used, quality = 0.95: QD2 LEU 118 + HG2 GLU 114 OK 95 98 98 99 3.6-4.8 3876/1.8=69, 1278/3869=53, 3917/4.9=49, 3880/2.5=47...(11) QD1 LEU 93 - HG2 GLU 414 poor 12 60 20 - 2.8-9.3 QD1 LEU 118 - HG2 GLU 114 far 7 68 10 - 4.1-6.5 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.8-9.3 QD2 LEU 118 - HG2 GLU 414 far 0 98 0 - 7.3-14.3 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 7.5-9.9 QD1 LEU 118 - HG2 GLU 414 far 0 68 0 - 7.9-13.3 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 9.2-12.4 QD2 LEU 86 - HG2 GLU 414 far 0 90 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 12 assignments used, quality = 0.99: QD2 LEU 118 + QB GLU 114 OK 98 98 100 100 1.7-3.3 3879/2.5=57, 3917/1282=56, 3876/2.5=51, 3882/2.5=50...(13) QD1 LEU 118 + QB GLU 114 OK 54 68 80 98 2.0-4.0 ~3882=45, ~3879=38, 2.1/3932=35, ~3876=33...(15) QD1 LEU 93 - QB GLU 414 poor 16 60 38 70 2.1-7.0 3287/2.5=42, ~1280=30, 3299/1282=15, 3845/4.8=7...(6) QD1 LEU 93 - QB GLU 114 far 2 60 3 - 4.0-7.3 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 6.4-10.6 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.8-9.1 QD2 LEU 118 - QB GLU 414 far 0 98 0 - 6.8-11.8 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 8.1-10.7 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 8.4-11.0 HB3 LEU 96 - QB GLU 414 far 0 93 0 - 9.0-11.8 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 9.1-11.8 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 5.6-6.9 QG1 VAL 119 + HA GLU 414 far 0 98 0 - 6.9-9.7 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 7.8-9.3 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 9.4-11.7 Violated in 20 structures by 1.93 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 20 assignments used, quality = 0.58: QD2 LEU 118 + HA GLU 114 OK 58 63 98 95 2.0-3.1 1278/3.0=44, 3876/1446=32, 3917/3.6=30, 3879/4.0=27...(12) QQG VAL 104 - HA GLU 114 far 0 92 0 - 4.6-6.6 QQG VAL 104 - HA GLU 414 far 0 92 0 - 4.9-8.2 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 6.3-8.1 QD2 LEU 118 - HA GLU 414 far 0 63 0 - 6.8-11.2 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 6.8-9.8 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.4-9.9 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 8.0-10.3 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.1-9.7 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 8.6-11.3 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.1-11.0 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 9.2-11.4 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.2-12.1 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 9.3-12.4 QQG VAL 104 - HA TYR 52 far 0 58 0 - 9.4-10.4 QQG VAL 104 - HA TYR 352 far 0 58 0 - 9.5-12.3 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.5-15.3 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 9.6-13.4 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 9.6-14.8 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 9.7-12.1 Violated in 3 structures by 0.04 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 5 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 97 98 100 99 1.4-2.4 3959=70, 2.1/1759=59, 174/117=46, 1298/3.6=33...(17) QG1 VAL 119 + HA ALA 115 OK 46 92 60 84 1.9-3.4 3959=26, 3959/5.4=21, 8239/586=19, 6.2/3942=18...(11) QG1 VAL 119 - HA ALA 416 far 0 98 0 - 4.6-6.5 QG1 VAL 119 - HA ALA 415 far 0 92 0 - 6.7-10.1 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 27 assignments used, quality = 0.89: QD2 LEU 118 + HA ALA 115 OK 75 92 83 99 1.6-3.5 2.1/3942=55, 2.1/3888=49, 3937=45, 3917/3.0=37...(23) QD1 LEU 118 + HA ALA 115 OK 58 61 98 98 1.6-3.5 3942=56, 2.1/3888=49, 2.1/3937=37, ~3917=22...(19) QD1 ILE 100 - HA ALA 116 poor 15 68 23 - 3.0-6.2 QD1 LEU 93 - HA ALA 415 poor 13 53 25 - 2.4-6.2 HB3 LEU 96 - HA ALA 416 poor 11 93 35 33 2.1-6.4 ~8140=25, 3333/8259=4, ~3365=3, ~3358=2 QD1 LEU 93 - HA ALA 115 poor 11 53 20 - 3.0-6.4 QD1 LEU 93 - HA ALA 416 far 8 60 13 - 1.6-5.8 HB3 LEU 96 - HA ALA 116 far 2 93 3 - 3.1-7.0 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.3-5.8 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 4.6-8.4 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.0-5.9 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.6-8.0 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 5.6-8.3 QD2 LEU 118 - HA ALA 415 far 0 92 0 - 5.6-10.1 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 5.7-8.1 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 6.0-10.1 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 6.5-9.5 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 6.7-11.0 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 7.2-9.1 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.3-9.3 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 7.4-11.3 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.8-10.2 QD2 LEU 118 - HA ALA 416 far 0 98 0 - 7.9-10.7 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 8.1-11.0 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 8.1-10.6 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 9.0-11.1 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.34: QD1 LEU 62 + HA ALA 116 OK 34 92 38 100 3.6-7.4 1619/2.1=95, 978/3.0=68, 1299/3.6=50, ~2295=30...(12) QD1 LEU 62 - HA ALA 416 far 2 92 3 - 4.6-7.6 QD1 LEU 62 - HA ALA 115 far 0 84 0 - 5.3-7.2 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 6.1-8.8 Violated in 19 structures by 1.96 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 62 + HA ALA 116 far 7 97 8 - 4.6-7.4 QD2 LEU 62 + HA ALA 416 far 0 97 0 - 6.0-7.9 QD2 LEU 62 + HA ALA 115 far 0 89 0 - 6.7-8.3 QD2 LEU 62 + HA ALA 415 far 0 89 0 - 8.4-9.5 Violated in 20 structures by 0.70 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.51 A increased from 4.01 A): 1 out of 18 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 1.7-4.4 1682/2.1=87, ~3686=53, 3698/3.0=51, ~1283=45...(20) HG3 ARG 103 - HA ALA 115 far 0 93 0 - 5.2-11.6 HB2 LEU 62 - HA ALA 116 far 0 94 0 - 5.4-8.3 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.2-8.5 HG3 PRO 109 - HA ALA 416 far 0 92 0 - 6.2-10.6 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 6.8-11.4 HG LEU 89 - HA ALA 416 far 0 61 0 - 6.9-15.4 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 7.1-8.9 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.1-10.6 HG LEU 89 - HA ALA 115 far 0 68 0 - 7.4-11.3 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 7.6-10.8 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 7.9-12.4 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 8.0-10.8 HB2 ARG 108 - HA ALA 415 far 0 99 0 - 8.1-15.6 HG LEU 89 - HA ALA 415 far 0 68 0 - 8.3-16.6 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.5-13.1 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 8.9-12.7 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 9.3-13.0 Violated in 2 structures by 0.01 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 25 assignments used, quality = 0.92: HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.4-2.4 2.1/3942=79, 2.1/3937=64, 3913/3.0=39, ~3917=29...(16) HB2 LEU 93 - HA ALA 416 far 13 89 15 - 0.7-7.3 HB2 LEU 93 - HA ALA 415 far 5 97 5 - 3.2-8.3 HG LEU 118 - HA ALA 116 far 4 84 5 - 3.8-5.0 HB3 GLU 113 - HA ALA 415 far 2 100 3 - 4.1-8.1 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 4.5-8.5 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 5.2-9.4 QB ALA 61 - HA ALA 116 far 0 61 0 - 5.2-7.2 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 5.4-10.5 HG LEU 122 - HA ALA 115 far 0 92 0 - 6.1-7.9 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.1-8.8 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 6.6-8.7 HG LEU 118 - HA ALA 415 far 0 92 0 - 6.6-11.3 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.0-9.1 QB ALA 61 - HA ALA 115 far 0 68 0 - 7.0-10.4 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.1-9.3 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.2-8.7 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 7.3-11.5 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.5-10.0 QB ALA 61 - HA ALA 416 far 0 61 0 - 7.5-9.2 HG LEU 118 - HA ALA 416 far 0 84 0 - 7.6-11.0 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 8.4-15.9 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 8.5-12.8 HB3 ARG 103 - HA ALA 416 far 0 95 0 - 9.4-13.7 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 4.10 A increased from 3.45 A): 3 out of 29 assignments used, quality = 0.92: QB GLU 114 + HA ALA 115 OK 71 76 95 99 3.6-3.8 1282/3.0=73, 5.6=40, ~3870=29, ~3865=29...(12) HG2 PRO 109 + HA ALA 115 OK 50 92 55 100 1.5-5.1 1.8/3887=65, ~1682=55, ~3686=44, ~1283=36...(19) HB3 PRO 58 + HA ALA 116 OK 43 82 53 100 3.3-4.5 2138/2.1=73, 1.8/2136=67, 170/117=62, ~1621=47...(16) QB GLN 59 - HA ALA 416 far 8 77 10 - 4.1-5.9 QB GLN 59 - HA ALA 116 far 4 77 5 - 3.5-6.2 HB3 PRO 58 - HA ALA 416 far 2 82 3 - 4.1-6.7 QB GLN 105 - HA ALA 415 far 0 100 0 - 5.2-9.7 QB GLN 105 - HA ALA 115 far 0 100 0 - 5.3-8.6 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 5.6-9.4 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 5.6-8.1 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 5.6-10.4 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 6.2-11.7 QB GLU 114 - HA ALA 415 far 0 76 0 - 6.4-9.7 QB GLN 105 - HA ALA 416 far 0 95 0 - 6.4-9.0 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.4-6.9 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 6.6-8.6 QB GLN 59 - HA ALA 115 far 0 85 0 - 7.0-8.8 HG2 PRO 109 - HA ALA 416 far 0 84 0 - 7.1-10.9 QB GLN 105 - HA ALA 116 far 0 95 0 - 7.2-10.1 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 7.3-10.7 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 7.3-9.0 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 7.4-11.7 QB GLN 59 - HA ALA 415 far 0 85 0 - 7.8-9.7 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 7.9-11.5 QB GLU 114 - HA ALA 416 far 0 68 0 - 8.2-11.4 QG PRO 126 - HA ALA 116 far 0 68 0 - 8.3-19.2 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 8.5-11.2 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 9.2-14.1 HG3 PRO 97 - HA ALA 115 far 0 98 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 4.53 A increased from 3.62 A): 3 out of 19 assignments used, quality = 1.00: HG2 PRO 58 + HA ALA 116 OK 97 100 98 100 1.5-4.2 2.3/2136=76, 1621/2.1=69, ~2138=57, 169/117=44...(15) HB VAL 119 + HA ALA 116 OK 82 98 85 99 2.5-4.7 2.1/1759=79, 2.1/3959=66, 4.3/624=43, 3967/584=31...(8) HG2 PRO 58 + HA ALA 416 OK 37 100 38 100 3.6-6.6 2.3/8252=85, 2.3/8259=74, ~8257=54, ~8262=48...(9) HB VAL 119 - HA ALA 115 far 11 92 13 - 2.9-6.3 HG3 GLU 114 - HA ALA 115 far 9 92 10 - 3.0-6.5 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 5.4-10.8 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 5.8-8.5 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 5.9-10.2 HB VAL 119 - HA ALA 416 far 0 98 0 - 6.3-9.0 HG3 GLU 114 - HA ALA 415 far 0 92 0 - 6.5-10.9 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 7.1-10.9 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 7.3-14.6 HB VAL 119 - HA ALA 415 far 0 92 0 - 7.3-12.8 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.4-9.1 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 7.9-15.8 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.0-13.2 HG2 PRO 97 - HA ALA 115 far 0 68 0 - 8.9-13.1 HG3 GLU 114 - HA ALA 416 far 0 98 0 - 9.2-12.7 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 4 out of 14 assignments used, quality = 0.98: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.5-4.0 117=93, 176/2.1=53, 181/1759=39, 2.2/3893=34...(16) HE22 GLN 59 + HA ALA 116 OK 45 97 50 92 1.6-4.3 856/2.1=38, ~850=29, 868/5.4=24, ~1658=22...(17) HE22 GLN 59 + HA ALA 416 OK 22 97 40 57 2.0-5.3 856/2.1=18, ~850=13, 2174/8252=10, ~1658=10...(10) HZ PHE 92 + HA ALA 115 OK 21 88 25 95 3.8-7.7 178/2.1=57, ~1688=41, ~180=39, 117/5.4=30...(9) QD PHE 92 - HA ALA 416 far 5 93 5 - 4.0-7.4 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 4.1-8.4 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.3-6.8 QD PHE 92 - HA ALA 116 far 0 93 0 - 4.3-5.4 HZ PHE 92 - HA ALA 416 far 0 96 0 - 4.4-8.8 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 5.8-9.8 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.1-8.4 QD PHE 92 - HA ALA 415 far 0 86 0 - 7.2-10.4 HZ PHE 92 - HA ALA 415 far 0 88 0 - 7.5-10.5 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 8.0-9.6 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 5 assignments used, quality = 0.91: QE PHE 92 + HA ALA 116 OK 79 83 95 100 2.0-3.9 2.2/117=84, 1657/2.1=52, ~176=40, 163/3959=36...(19) QE PHE 92 + HA ALA 115 OK 57 75 78 98 3.5-5.9 180/2.1=64, ~1687=52, ~178=46, ~145=37...(12) QE PHE 92 - HA ALA 416 far 12 83 15 - 3.8-7.7 QE PHE 92 - HA ALA 415 far 0 75 0 - 7.5-9.9 QD PHE 50 - HA ALA 116 far 0 100 0 - 9.5-10.9 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 13 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.5-2.8 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.4-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 23 89 30 88 3.3-5.0 3.9/2136=34, 840/2.1=31, ~2197=27, ~8137=18...(14) H GLN 59 - HA ALA 416 far 0 89 0 - 4.3-6.2 H ALA 116 - HA ALA 415 far 0 95 0 - 5.8-8.9 H GLN 101 - HA ALA 116 far 0 97 0 - 6.1-9.6 H GLN 101 - HA ALA 416 far 0 97 0 - 6.3-9.8 H ALA 116 - HA ALA 416 far 0 100 0 - 6.4-8.7 H GLN 59 - HA ALA 415 far 0 81 0 - 7.6-10.5 H GLN 101 - HA ALA 115 far 0 91 0 - 7.7-10.3 H GLN 59 - HA ALA 115 far 0 81 0 - 7.7-9.5 H GLN 101 - HA ALA 415 far 0 91 0 - 9.4-12.9 H LEU 89 - HA ALA 416 far 0 100 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 4.44 A increased from 3.94 A): 2 out of 10 assignments used, quality = 0.97: H LEU 118 + HA ALA 115 OK 93 97 98 99 2.4-4.1 586=60, 4.8/3942=53, 4.8/3937=46, 5.1/3888=45...(13) H LEU 118 + HA ALA 116 OK 60 89 68 99 3.8-5.0 574/3.6=68, 1304/4.9=51, 531/584=39, 586=36...(12) H GLU 114 - HA ALA 115 far 7 99 8 - 4.7-5.4 H LEU 118 - HA ALA 415 far 0 97 0 - 5.7-8.9 H GLU 114 - HA ALA 116 far 0 93 0 - 6.1-7.3 H GLU 114 - HA ALA 415 far 0 99 0 - 6.1-9.5 H LEU 118 - HA ALA 416 far 0 89 0 - 7.7-10.0 H GLU 114 - HA ALA 416 far 0 93 0 - 8.5-11.3 H ARG 123 - HA ALA 115 far 0 87 0 - 8.5-10.4 H ARG 123 - HA ALA 116 far 0 79 0 - 8.6-9.8 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 14 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 - 4.7-5.7 H VAL 104 - HA ALA 115 far 0 97 0 - 5.4-7.9 H GLY 121 - HA ALA 116 far 0 91 0 - 5.6-7.8 H GLY 121 - HA ALA 115 far 0 97 0 - 6.0-7.6 H ALA 115 - HA ALA 415 far 0 98 0 - 6.1-9.6 H VAL 104 - HA ALA 116 far 0 91 0 - 6.2-8.4 H ALA 115 - HA ALA 416 far 0 92 0 - 6.8-10.7 H GLY 121 - HA ALA 415 far 0 97 0 - 7.4-11.7 H VAL 104 - HA ALA 416 far 0 91 0 - 7.5-9.7 H GLY 128 - HA ALA 115 far 0 90 0 - 8.3-21.4 H VAL 104 - HA ALA 415 far 0 97 0 - 8.9-12.4 H GLY 121 - HA ALA 416 far 0 91 0 - 9.3-12.3 H GLY 128 - HA ALA 415 far 0 90 0 - 9.6-27.8 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 7 assignments used, quality = 0.97: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.6-4.0 1624=91, 1294/3.0=78, ~1693=39, ~533=33...(8) QG2 THR 56 + HA GLU 53 OK 27 70 40 96 3.7-6.2 ~2102=35, ~2103=34, ~2120=32, ~2101=31...(15) QG2 THR 56 - HA GLU 353 far 12 70 18 - 2.8-6.3 QG2 THR 56 - HA ALA 117 far 0 73 0 - 5.7-9.9 QB ALA 116 - HA ALA 417 far 0 96 0 - 6.0-8.1 QG2 THR 56 - HA ALA 417 far 0 73 0 - 8.3-13.7 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.0-11.6 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 21 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.7 3.0=100 HB3 GLN 101 - HA ALA 417 poor 14 68 20 - 1.9-9.2 HB VAL 104 - HA ALA 417 far 7 97 8 - 1.8-6.7 HB2 GLU 53 - HA GLU 353 far 2 98 3 - 3.5-12.0 HG LEU 93 - HA ALA 417 far 0 83 0 - 3.9-9.7 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 4.3-8.4 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 4.4-10.7 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 6.1-10.9 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.2-9.5 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 6.4-8.5 HB3 PRO 98 - HA ALA 417 far 0 96 0 - 7.0-13.5 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.0-9.7 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.2-9.1 QB ARG 123 - HA GLU 53 far 0 98 0 - 7.5-10.4 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 7.7-20.7 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 7.9-11.8 HG LEU 93 - HA ALA 117 far 0 83 0 - 8.8-13.1 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 8.8-10.5 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 9.3-13.8 HB3 GLN 101 - HA ALA 117 far 0 68 0 - 9.5-13.1 HB3 PRO 98 - HA GLU 353 far 0 93 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.29: HB3 ASP 120 + HA ALA 117 OK 29 60 50 96 2.4-4.3 1.8/3900=77, 1485=58, ~1490=37, 4.0/625=32 HB3 ASP 120 - HA GLU 53 far 0 57 0 - 8.9-11.9 HB3 ASP 120 - HA ALA 417 far 0 60 0 - 9.1-12.6 HG2 GLN 64 - HA GLU 353 far 0 75 0 - 9.8-13.3 Violated in 20 structures by 1.04 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 5 assignments used, quality = 0.29: HB2 ASP 120 + HA ALA 117 OK 29 100 30 95 3.0-4.4 1.8/1485=70, 1490/2.1=48, 1492=46, 1496/625=34 QB TYR 52 - HA GLU 353 far 0 79 0 - 3.9-9.3 QB TYR 52 - HA GLU 53 far 0 79 0 - 4.6-5.1 QB TYR 52 - HA ALA 117 far 0 83 0 - 8.1-13.0 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 9.1-13.0 Violated in 20 structures by 0.85 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.49: HG2 GLN 64 + QB ALA 63 OK 49 54 95 95 2.2-4.2 2339/3.6=59, 895/2.9=42, 3.5/917=30, 6.2=30...(8) HG2 GLN 64 - QB ALA 363 poor 11 54 20 - 2.3-5.8 HB3 ASP 120 - QB ALA 117 far 10 78 13 - 4.1-5.6 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 6.7-8.1 HA ARG 44 - QB ALA 363 far 0 61 0 - 6.8-9.5 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 7.5-11.3 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 9.1-11.4 HA ARG 44 - QB ALA 63 far 0 61 0 - 9.5-12.0 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 9.5-12.2 Violated in 2 structures by 0.09 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 7 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 3.0=100 H GLY 94 - HA ALA 417 far 0 97 0 - 7.0-9.3 H ALA 61 - HA ALA 117 far 0 71 0 - 7.2-9.5 H ALA 117 - HA ALA 417 far 0 100 0 - 7.5-10.1 H GLY 94 - HA ALA 117 far 0 97 0 - 8.2-14.0 H ALA 61 - HA GLU 53 far 0 67 0 - 8.6-10.6 H ALA 61 - HA GLU 353 far 0 67 0 - 8.6-11.2 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 4 assignments used, quality = 0.00: HE21 GLN 71 + QB ALA 63 far 0 61 0 - 8.0-9.8 HE21 GLN 71 + QB ALA 363 far 0 61 0 - 8.1-10.7 H GLU 85 + QB ALA 363 far 0 64 0 - 9.8-12.5 H ALA 43 + QB ALA 363 far 0 56 0 - 9.9-12.5 Violated in 20 structures by 7.99 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 4.15 A increased from 3.32 A): 2 out of 4 assignments used, quality = 0.99: H ALA 55 + HA GLU 53 OK 94 100 98 97 3.5-4.2 810/3.0=52, 4.6/718=48, 808/5.3=37, ~1709=30...(9) H ASP 120 + HA ALA 117 OK 90 96 95 98 3.2-3.8 1494/1485=67, 1496/3900=63, 625=63, 624/5.4=28...(7) H ALA 55 - HA GLU 353 far 2 100 3 - 4.1-8.4 H ASP 120 - HA ALA 417 far 0 96 0 - 7.5-10.5 Violated in 0 structures by 0.00 A. Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 5.50 A increased from 4.74 A): 2 out of 7 assignments used, quality = 0.84: H GLY 121 + HB2 LEU 118 OK 76 87 88 99 4.8-5.8 1857/3.0=92, 3909/1.8=54, 621/6.0=43, 1320/5.8=40...(6) H ALA 115 + HB2 LEU 118 OK 35 100 35 100 4.0-7.1 3917/3.1=84, 3913/3.0=80, ~3942=58, ~3888=56...(13) H VAL 104 - HB2 LEU 118 poor 20 87 23 - 4.4-7.2 H GLY 128 - HB2 LEU 118 far 0 99 0 - 6.6-22.0 H VAL 104 - HB2 LEU 418 far 0 87 0 - 8.0-12.0 H GLY 121 - HB2 LEU 418 far 0 87 0 - 8.4-14.7 H ALA 115 - HB2 LEU 418 far 0 100 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 8 assignments used, quality = 0.00: Violated in 20 structures by 1.73 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.73 A): 2 out of 10 assignments used, quality = 0.90: H GLY 121 + HB3 LEU 118 OK 82 87 95 99 4.5-5.7 1857/3.0=89, 3907/1.8=53, 621/6.0=41, 1320/5.8=37...(7) H VAL 104 + HB3 LEU 118 OK 47 87 55 99 4.0-5.7 3.0/3586=79, 3.2/3593=52, ~3941=51, ~3938=49...(9) H ALA 115 - HB3 LEU 118 far 5 100 5 - 5.3-7.1 H GLY 128 - HB3 LEU 118 far 0 99 0 - 5.9-20.8 H GLY 121 - HB3 LEU 418 far 0 87 0 - 8.1-13.0 H VAL 104 - HB3 LEU 418 far 0 87 0 - 8.5-12.7 H GLY 128 - HB3 LEU 418 far 0 99 0 - 10.0-27.4 Violated in 1 structures by 0.01 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 7 assignments used, quality = 0.00: HA3 GLY 110 + HG LEU 418 far 0 89 0 - 4.7-13.4 HA ARG 108 + HG LEU 418 far 0 87 0 - 5.6-13.2 HA ARG 108 + HG LEU 118 far 0 87 0 - 6.2-8.6 HA LEU 122 + HG LEU 118 far 0 95 0 - 7.2-9.7 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.8-9.7 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 7.9-10.0 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.6-12.3 Violated in 20 structures by 2.39 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 - 5.3-7.7 Violated in 20 structures by 2.24 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.6-1.9 3916/2.1=71, 3921/2.1=67, 1303/3.0=59, 3.0/528=52...(15) H GLU 114 - HG LEU 118 far 0 97 0 - 5.2-6.1 H LEU 118 - HG LEU 418 far 0 99 0 - 7.6-11.7 H GLU 114 - HG LEU 418 far 0 97 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.77 A increased from 4.49 A): 1 out of 7 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 3.4-4.7 3917/2.1=84, 3.0/3888=75, 565/974=64, ~3942=57...(14) H VAL 104 - HG LEU 118 far 0 97 0 - 5.1-7.3 H GLY 121 - HG LEU 118 far 0 97 0 - 5.2-6.3 H ALA 115 - HG LEU 418 far 0 99 0 - 8.0-12.9 H GLY 128 - HG LEU 118 far 0 92 0 - 8.5-20.7 H GLY 121 - HG LEU 418 far 0 97 0 - 8.9-13.2 H VAL 104 - HG LEU 418 far 0 97 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.57: HE22 GLN 107 + QD2 LEU 118 OK 57 100 58 100 2.8-5.7 2.3/3934=85, 3.8/3933=71, ~3936=59, 488/3938=53...(13) HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 5.0-7.5 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 5.3-7.6 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 5.7-7.6 HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 6.4-9.7 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 7.3-10.2 HZ PHE 92 - QD2 LEU 418 far 0 99 0 - 8.3-12.5 HE22 GLN 107 - QD2 LEU 418 far 0 100 0 - 8.4-14.8 Violated in 19 structures by 0.91 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 5.26 A increased from 4.43 A): 3 out of 6 assignments used, quality = 0.97: HE21 GLN 107 + QD2 LEU 118 OK 87 100 88 100 3.0-5.1 2.3/3934=96, 1.7/3914=93, 3.8/3933=84, ~3936=74...(14) H GLN 107 + QD2 LEU 118 OK 66 85 78 100 3.8-5.8 3.3/3933=91, 4.4/3934=71, ~3935=63, 528/3938=63...(11) H SER 111 + QD2 LEU 118 OK 40 65 63 98 4.3-6.1 1259/3879=40, 566/3917=40, 563/1278=34, 1265=31...(15) H SER 111 - QD2 LEU 418 far 0 65 0 - 6.1-11.9 H GLN 107 - QD2 LEU 418 far 0 85 0 - 6.7-12.5 HE21 GLN 107 - QD2 LEU 418 far 0 100 0 - 9.2-14.1 Violated in 1 structures by 0.00 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.94: H LEU 118 + QD2 LEU 118 OK 94 99 95 100 1.8-2.2 3.0/887=69, 3921/2.1=64, 3912/2.1=64, 1305=62...(15) H GLU 114 - QD2 LEU 118 far 2 97 3 - 3.7-5.1 H LEU 118 - QD2 LEU 418 far 0 99 0 - 7.5-11.5 H GLU 114 - QD2 LEU 418 far 0 97 0 - 8.3-12.1 Violated in 7 structures by 0.06 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.32 A increased from 4.06 A): 1 out of 8 assignments used, quality = 0.96: H ALA 115 + QD2 LEU 118 OK 96 99 98 100 2.5-4.5 3.0/3937=71, 3913/2.1=62, 1286=57, ~3942=47...(25) H GLY 121 - QD2 LEU 118 far 0 97 0 - 4.8-5.7 H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.3-7.6 H GLY 128 - QD2 LEU 118 far 0 92 0 - 5.7-18.7 H ALA 115 - QD2 LEU 418 far 0 99 0 - 6.6-11.2 H GLY 121 - QD2 LEU 418 far 0 97 0 - 8.5-13.0 H VAL 104 - QD2 LEU 418 far 0 97 0 - 8.8-11.7 H GLY 128 - QD2 LEU 418 far 0 92 0 - 9.7-24.9 Violated in 1 structures by 0.02 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 2 out of 8 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-4.4 2.3/3936=96, 3914/2.1=86, 3.8/3935=83, 488/3941=68...(14) HZ PHE 92 + QD1 LEU 118 OK 23 99 25 92 4.5-7.8 181/6.2=45, 174/6.2=44, 627/1313=25, 117/8.1=25...(8) QD PHE 92 - QD1 LEU 118 far 2 87 3 - 5.4-7.5 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 5.8-8.6 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 5.8-9.7 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 7.5-11.4 HZ PHE 92 - QD1 LEU 418 far 0 99 0 - 7.6-12.0 HE22 GLN 107 - QD1 LEU 418 far 0 100 0 - 9.7-14.9 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 5 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-4.4 2.3/3936=89, 3.8/3935=72, 489/3941=60, 1239/3.1=57...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 2.7-3.5 3.3/3935=81, 4.4/3936=60, ~3933=47, 528/3941=38...(10) H SER 111 - QD1 LEU 118 far 3 65 5 - 4.7-6.7 H SER 111 - QD1 LEU 418 far 0 65 0 - 7.5-13.8 H GLN 107 - QD1 LEU 418 far 0 85 0 - 8.5-13.0 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 4 assignments used, quality = 0.77: H LEU 118 + QD1 LEU 118 OK 77 99 78 100 3.4-3.6 3916/2.1=72, 3912/2.1=69, 531/1313=64, 1303/3.1=58...(17) H GLU 114 - QD1 LEU 118 far 0 97 0 - 4.4-6.3 H LEU 118 - QD1 LEU 418 far 0 99 0 - 5.4-9.8 H GLU 114 - QD1 LEU 418 far 0 97 0 - 7.1-11.3 Violated in 15 structures by 0.24 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 8 assignments used, quality = 0.66: H ALA 115 + QD1 LEU 118 OK 50 90 55 100 2.5-5.2 3.0/3942=74, 3917/2.1=64, 3913/2.1=54, ~3937=38...(22) H VAL 104 + QD1 LEU 118 OK 33 100 38 89 3.4-5.8 3.0/3941=67, ~3938=37, ~3586=24, ~3593=16...(6) H GLY 121 - QD1 LEU 118 far 10 100 10 - 3.8-6.4 H GLY 128 - QD1 LEU 118 far 0 76 0 - 5.9-16.1 H GLY 121 - QD1 LEU 418 far 0 100 0 - 5.9-10.8 H GLY 128 - QD1 LEU 418 far 0 76 0 - 7.2-22.5 H ALA 115 - QD1 LEU 418 far 0 90 0 - 7.4-11.2 H VAL 104 - QD1 LEU 418 far 0 100 0 - 8.6-11.7 Violated in 5 structures by 0.03 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 5.9-8.6 H LEU 93 + QD1 LEU 418 far 0 100 0 - 7.1-11.5 H LEU 62 + QD1 LEU 118 far 0 97 0 - 9.4-11.5 Violated in 20 structures by 3.72 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.89 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.92: HA PRO 109 + QD1 LEU 118 OK 92 100 93 99 1.9-4.9 3.6/3940=75, ~3689=46, ~3685=39, 3.6/3670=39...(15) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 6.7-16.3 HA PRO 109 - QD1 LEU 418 far 0 100 0 - 8.1-14.5 Violated in 6 structures by 0.10 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 9 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 418 far 0 100 0 - 3.0-7.1 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.1-8.0 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 6.4-11.9 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 6.4-11.8 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.1-10.1 QD2 LEU 118 - HG LEU 418 far 0 85 0 - 7.8-12.7 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.0-11.0 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 10 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 3.0-7.1 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.1-8.0 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 6.0-8.6 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 6.4-11.9 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 6.4-11.8 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.1-10.1 QD2 LEU 118 - HG LEU 418 far 0 100 0 - 7.8-12.7 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.0-11.0 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 4 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 102 - HG LEU 418 far 0 81 0 - 7.1-11.2 QB ALA 102 - HG LEU 118 far 0 81 0 - 8.7-10.7 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 10.0-14.8 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 4 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.3 3.1=100 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 5.7-10.5 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.7-8.3 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 6.9-12.2 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 14 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 2 65 3 - 2.8-6.3 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 4.2-7.8 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.0-7.2 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 5.7-6.6 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 5.7-10.2 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.7-8.9 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 6.8-10.8 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 6.9-13.6 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 7.2-11.1 HB VAL 104 - QD2 LEU 418 far 0 65 0 - 7.6-11.5 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 7.7-10.9 HG LEU 118 - QD2 LEU 418 far 0 100 0 - 7.8-12.7 HB2 LEU 65 - QD2 LEU 118 far 0 99 0 - 9.9-13.0 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 15 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 10 65 15 - 1.8-4.5 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 3.0-6.4 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.5-7.6 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 5.3-9.8 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 5.3-10.0 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 5.7-10.7 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.3-9.1 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 6.3-12.0 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 6.4-11.9 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 6.6-8.5 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.9-8.8 HB VAL 104 - QD1 LEU 418 far 0 65 0 - 7.3-12.0 HG LEU 122 - QD1 LEU 418 far 0 100 0 - 8.9-13.5 HB3 GLU 125 - QD1 LEU 418 far 0 100 0 - 9.3-18.3 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.20 A increased from 3.01 A): 3 out of 16 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.2-2.7 3.1=100 HG2 PRO 109 + QD1 LEU 118 OK 32 92 38 94 1.7-5.0 2.3/3940=46, 2.3/3670=25, 3.8/3924=23, ~3689=19...(19) QB GLU 114 + QD1 LEU 118 OK 31 99 35 89 2.0-4.0 3932/2.1=25, ~3882=24, 3856/3924=20, ~3879=20...(14) QB GLN 105 - QD1 LEU 118 far 0 68 0 - 4.1-5.9 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 5.1-8.6 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 5.9-11.2 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 6.4-10.6 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 7.0-8.3 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 7.1-12.0 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.2-10.0 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 7.8-10.0 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 8.1-14.8 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 8.9-12.9 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.9-13.5 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 9.0-12.3 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 14 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-2.3 3.1=100 QB GLU 114 + QD2 LEU 118 OK 83 95 95 93 1.7-3.3 2.5/3879=31, 2.5/3876=29, 3859/3917=28, 2.5/3882=28...(12) HG2 PRO 109 + QD2 LEU 118 OK 23 81 30 95 1.6-6.0 2.3/3689=39, ~3940=29, 2.3/3685=26, 2.3/3939=26...(18) HG2 PRO 109 - QD2 LEU 418 far 0 81 0 - 4.8-10.7 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 5.9-7.3 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 6.4-8.7 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 6.8-11.8 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 8.0-9.7 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 8.1-11.4 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 8.2-13.0 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 9.2-13.2 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 9.6-13.8 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 9.6-13.8 HB2 PRO 112 - QD2 LEU 418 far 0 60 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 1.8-3.7 3935/2.1=71, 2.1/3934=57, 3615=45, ~3936=37...(14) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 5.5-13.6 QB GLN 107 - QD2 LEU 418 far 0 100 0 - 6.6-12.4 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 8.8-13.1 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 9.1-18.9 Violated in 5 structures by 0.03 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.95 A increased from 3.71 A): 1 out of 6 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 1.9-4.1 2.1/3933=80, 3936/2.1=76, 2.3/3914=53, ~3935=50...(17) HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 5.4-8.6 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 7.1-10.1 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.2-8.5 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 7.6-12.1 QG GLN 107 - QD2 LEU 418 far 0 100 0 - 8.2-14.1 Violated in 3 structures by 0.02 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.98: QB GLN 107 + QD1 LEU 118 OK 98 100 100 98 1.7-2.7 3933/2.1=62, 2.1/3936=58, 3615=41, ~3934=32...(12) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 5.9-12.3 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.1-11.7 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 8.3-17.7 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 8.3-18.2 QB GLN 107 - QD1 LEU 418 far 0 100 0 - 8.8-13.1 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 6 assignments used, quality = 0.92: QG GLN 107 + QD1 LEU 118 OK 92 100 93 100 1.8-3.6 2.1/3935=76, 3934/2.1=63, ~3933=43, 3618=42...(17) HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 6.7-9.3 HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 6.9-10.4 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 7.1-11.7 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.1-9.9 QG GLN 107 - QD1 LEU 418 far 0 100 0 - 8.7-13.4 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 19 assignments used, quality = 0.86: HA ALA 115 + QD2 LEU 118 OK 86 93 93 100 1.6-3.5 3942/2.1=80, 3888/2.1=65, 3.0/3917=50, 3884=35...(24) HA PRO 112 - QD2 LEU 118 far 0 60 0 - 4.4-7.5 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.8-6.0 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 4.9-7.2 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.0-5.9 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 5.2-16.4 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 5.4-7.3 HA GLN 105 - QD2 LEU 418 far 0 76 0 - 5.4-9.7 HA ALA 115 - QD2 LEU 418 far 0 93 0 - 5.6-10.1 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 6.9-10.7 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.3-8.1 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 7.6-10.5 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 7.7-11.8 HA ALA 116 - QD2 LEU 418 far 0 68 0 - 7.9-10.7 QA GLY 121 - QD2 LEU 418 far 0 68 0 - 8.3-12.8 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 8.4-11.0 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 9.1-12.2 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 9.6-11.3 QA GLY 127 - QD2 LEU 418 far 0 89 0 - 9.8-22.1 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 18 assignments used, quality = 0.29: HA VAL 104 + QD2 LEU 118 OK 29 89 35 93 3.2-5.4 3941/2.1=43, 3586/3.1=39, 488/3914=34, 3588/3934=27...(12) HA2 GLY 110 - QD2 LEU 418 far 2 100 3 - 4.2-12.2 HA3 GLY 94 - QD2 LEU 418 far 0 68 0 - 4.3-9.8 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 5.7-6.4 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 5.8-7.9 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 6.7-18.4 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 6.7-10.2 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 6.8-9.2 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 7.8-16.4 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 7.9-11.8 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 8.1-10.2 HA VAL 104 - QD2 LEU 418 far 0 89 0 - 8.7-12.5 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 8.7-12.5 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 8.8-13.7 HD3 PRO 98 - QD2 LEU 418 far 0 81 0 - 8.9-14.3 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 9.2-23.9 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.4-12.8 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 9.9-13.8 Violated in 10 structures by 0.51 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 5.16 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.74: HD2 PRO 109 + QD2 LEU 118 OK 74 76 98 100 2.2-5.4 3940/2.1=97, 3.0/3689=60, 3.0/3685=53, ~3670=48...(21) HD2 PRO 109 - QD2 LEU 418 far 2 76 3 - 4.9-11.5 Violated in 1 structures by 0.01 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.89 A increased from 3.66 A): 1 out of 2 assignments used, quality = 0.73: HD2 PRO 109 + QD1 LEU 118 OK 73 76 98 99 1.6-3.9 3939/2.1=42, 1.8/3670=40, 3675=38, 3.6/3924=38...(21) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 7.4-12.5 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 15 assignments used, quality = 0.90: HA VAL 104 + QD1 LEU 118 OK 90 99 100 91 1.6-3.6 3586/3.1=38, 3938/2.1=35, 3588/3936=27, 488/3919=21...(12) HA2 GLY 110 - QD1 LEU 418 far 0 63 0 - 5.7-14.1 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 5.8-9.9 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 5.9-8.0 HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 6.1-8.4 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 6.3-8.0 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 7.4-11.4 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.5-10.2 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.5-9.8 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.2-11.7 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 9.2-11.6 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 9.3-14.2 HD3 PRO 112 - QD1 LEU 418 far 0 92 0 - 9.3-14.4 HA VAL 104 - QD1 LEU 418 far 0 99 0 - 9.5-12.9 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.8-12.9 Violated in 2 structures by 0.02 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 15 assignments used, quality = 0.94: HA ALA 115 + QD1 LEU 118 OK 94 99 98 98 1.6-3.5 3937/2.1=53, 3888/2.1=53, 3.0/3922=24, 3884=22...(18) HA GLN 105 - QD1 LEU 118 far 11 60 18 - 2.4-4.7 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.2-5.3 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.3-5.8 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 4.6-15.4 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 6.0-10.1 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 6.1-10.2 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 7.2-11.8 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 7.4-11.3 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.5-10.9 QA GLY 127 - QD1 LEU 418 far 0 76 0 - 7.6-19.9 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 8.0-9.0 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 8.2-11.9 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 8.8-14.3 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.9-11.7 Violated in 3 structures by 0.01 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 5.50 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 118 OK 99 100 100 99 3.1-5.4 ~1313=74, 5.3/528=63, ~1311=53, 6.3/3912=52...(6) Violated in 0 structures by 0.00 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 7 assignments used, quality = 0.00: HB3 ARG 103 + HA VAL 119 poor 19 85 23 - 1.9-6.7 HG LEU 96 + HA VAL 119 far 0 76 0 - 5.0-7.6 HG LEU 96 + HA VAL 419 far 0 76 0 - 7.0-11.6 HB3 PRO 109 + HA VAL 119 far 0 97 0 - 7.1-9.4 QB ALA 61 + HA VAL 119 far 0 100 0 - 7.8-10.5 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 8.8-11.5 HB3 PRO 112 + HA VAL 119 far 0 97 0 - 9.9-12.1 Violated in 19 structures by 0.97 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.50 A increased from 4.61 A): 2 out of 3 assignments used, quality = 0.98: HB3 LEU 122 + HA VAL 119 OK 86 99 88 100 3.8-6.0 1879=98, 1.8/1882=95, 3.1/4006=94, 3.0/4002=83...(6) HG12 ILE 100 + HA VAL 119 OK 82 100 83 100 2.7-5.7 3953/3958=92, 2.1/2730=81, 3468/3947=58, 3469/3948=51 HG12 ILE 100 - HA VAL 419 far 0 100 0 - 9.6-12.7 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 12 assignments used, quality = 0.63: QD1 LEU 122 + HA VAL 119 OK 40 63 78 83 1.6-4.5 4006=43, 2.1/4002=31, 3.1/1882=27, 4.8/616=20...(6) QQG VAL 104 + HA VAL 119 OK 38 71 100 54 1.5-3.4 ~3955=18, 3591/3947=17, 3592/3948=12, 3585/616=10...(7) QG2 ILE 100 - HA VAL 119 far 15 100 15 - 1.7-4.8 QD2 LEU 122 - HA VAL 119 far 6 60 10 - 2.8-5.9 QD1 ILE 100 - HA VAL 119 far 4 89 5 - 2.8-5.2 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 4.4-6.0 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.1-7.9 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 5.8-11.6 QQG VAL 104 - HA VAL 419 far 0 71 0 - 6.0-8.5 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 7.8-9.9 QG2 ILE 100 - HA VAL 419 far 0 100 0 - 8.9-11.2 QD1 LEU 122 - HA VAL 419 far 0 63 0 - 10.0-13.5 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 2 assignments used, quality = 0.92: QD1 LEU 96 + HA VAL 119 OK 92 99 93 100 3.5-5.1 3319/3958=89, 1754/3.2=83, 2.1/3948=65, 1314/3.0=61...(13) QD1 LEU 96 - HA VAL 419 far 0 99 0 - 6.1-8.4 Violated in 3 structures by 0.13 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.50 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 96 + HA VAL 119 OK 85 99 85 100 3.3-6.4 1744/3958=96, 1753/3.2=93, 2.1/3947=89, ~3951=71...(14) QD2 LEU 96 - HA VAL 419 far 0 99 0 - 6.0-8.9 Violated in 10 structures by 0.16 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.50 A increased from 3.29 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QG1 VAL 119 OK 97 100 98 100 1.7-3.5 1744=100, 2.1/3951=74, 2.1/3952=68, 1753/2.1=68...(14) QD2 LEU 96 - QG1 VAL 419 far 2 100 3 - 3.3-6.7 Violated in 1 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 - 5.2-7.7 QD2 LEU 62 + QG1 VAL 419 far 0 100 0 - 5.9-8.2 Violated in 20 structures by 2.17 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 1.4-2.9 3319=87, 2.1/1744=60, 2.1/3952=58, 1754/2.1=36...(14) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 4.0-5.9 Violated in 2 structures by 0.02 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.36: HG LEU 96 + QG1 VAL 119 OK 36 85 43 99 2.2-4.7 2.1/3951=71, 2.1/1744=67, 3956/2.1=40, ~1753=36...(8) HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 3.8-7.9 HG LEU 96 - QG1 VAL 419 far 0 85 0 - 4.1-8.5 HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.5-6.5 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 6.5-10.7 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.6-10.5 HG2 ARG 103 - QG1 VAL 419 far 0 78 0 - 9.9-12.7 Violated in 16 structures by 0.51 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.44: HG12 ILE 100 + QG1 VAL 119 OK 44 100 53 84 2.1-4.7 3468/3951=44, 3469/1744=38, ~2730=25, 3945/3958=16...(7) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.6-7.8 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 7.4-8.9 HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 7.5-10.2 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 7.6-10.1 Violated in 7 structures by 0.11 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 0 out of 15 assignments used, quality = 0.00: HB VAL 104 - QG2 VAL 119 poor 18 95 40 46 2.5-5.9 3589/1754=35, ~3946=18 HG LEU 122 - QG2 VAL 119 poor 17 87 20 - 3.2-6.5 HG LEU 118 - QG2 VAL 119 far 11 87 13 - 3.8-5.8 QB ARG 123 - QG2 VAL 119 far 6 81 8 - 3.8-6.2 HB2 LEU 93 - QG2 VAL 419 far 6 78 8 - 3.6-8.4 HB3 GLN 101 - QG2 VAL 419 lone 2 100 43 6 2.6-4.5 4.5/3978=4, 3513/1754=1 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 4.7-9.2 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 4.8-6.8 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 6.3-9.0 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.7-10.4 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 7.4-10.7 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.1-10.2 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 8.2-11.1 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 8.8-13.9 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 9.0-12.6 Violated in 4 structures by 0.03 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 4.54 A increased from 3.82 A): 1 out of 8 assignments used, quality = 0.79: HG LEU 96 + QG2 VAL 119 OK 79 85 93 100 1.9-5.0 3952/2.1=95, 2.1/1753=94, 2.1/1754=90, ~3951=67...(12) HB2 LEU 122 - QG2 VAL 119 far 12 99 13 - 3.9-6.3 HG2 ARG 103 - QG2 VAL 119 far 6 78 8 - 3.8-7.8 HG LEU 96 - QG2 VAL 419 lone 1 85 30 5 3.1-6.6 2.1/1754=3, 4.9/3976=2 HG2 GLN 91 - QG2 VAL 419 far 0 89 0 - 7.3-11.7 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 7.7-10.3 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.7-11.7 HB2 LEU 122 - QG2 VAL 419 far 0 99 0 - 9.7-12.2 Violated in 2 structures by 0.05 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.80: HB2 ASP 120 + QG2 VAL 119 OK 80 89 90 100 2.8-4.0 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(9) QB TYR 52 - QG2 VAL 119 far 2 100 3 - 4.9-7.2 HB2 ASP 120 - QG2 VAL 419 far 0 89 0 - 6.2-7.9 QB TYR 52 - QG2 VAL 419 far 0 100 0 - 7.6-8.8 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 100 2.0-2.7 3.2=93, 3.0/3969=51, 3.6/807=32, 3947/3319=22...(13) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.98: HA ALA 116 + QG1 VAL 119 OK 96 98 100 98 1.4-2.4 3883=59, 1759/2.1=58, 117/174=38, 624/807=28...(14) HA ALA 115 + QG1 VAL 119 OK 35 81 58 76 1.9-3.4 3883=28, 5.4/3883=18, 8121/8239=15, 3893/163=13...(11) HA ALA 116 - QG1 VAL 419 far 0 98 0 - 4.6-6.5 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 5.6-9.5 HA ALA 115 - QG1 VAL 419 far 0 81 0 - 6.7-10.1 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 6.8-10.1 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.5-9.2 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 0 out of 7 assignments used, quality = 0.00: HA ALA 116 + HB VAL 119 poor 20 98 20 - 2.5-4.7 HA ALA 115 + HB VAL 119 far 2 81 3 - 2.9-6.3 HD2 PRO 98 + HB VAL 419 far 0 87 0 - 6.1-11.1 HA ALA 116 + HB VAL 419 far 0 98 0 - 6.3-9.0 HD2 PRO 98 + HB VAL 119 far 0 87 0 - 7.2-11.7 HA ALA 115 + HB VAL 419 far 0 81 0 - 7.3-12.8 HA LEU 89 + HB VAL 419 far 0 83 0 - 9.6-16.8 Violated in 18 structures by 0.58 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.2-4.3 616=99, 3995/4006=71, 1324/4002=67, 592/621=66...(12) HE21 GLN 101 - HA VAL 119 far 8 60 13 - 4.2-7.5 HE21 GLN 101 - HA VAL 419 far 3 60 5 - 4.9-6.5 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 2 assignments used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.7-2.8 3.0=100 H VAL 119 - HA VAL 419 far 0 100 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.4-3.6 3.6=100 H ASP 120 - HA VAL 419 far 0 95 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 2 out of 7 assignments used, quality = 0.43: HZ PHE 92 + HB VAL 119 OK 27 99 28 100 3.3-7.1 181/2.1=91, 174/2.1=88, ~3973=63, ~163=61...(8) HE22 GLN 59 + HB VAL 119 OK 21 90 30 78 1.6-6.2 628/4.3=42, 3976/2.1=40, 3972/2.1=22, 627/3967=14 HE22 GLN 59 - HB VAL 419 far 11 90 13 - 2.1-8.0 QD PHE 92 - HB VAL 119 far 0 83 0 - 5.6-7.6 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 5.8-8.9 QD PHE 92 - HB VAL 419 far 0 83 0 - 6.4-11.5 HZ PHE 92 - HB VAL 419 far 0 99 0 - 7.4-10.3 Violated in 18 structures by 1.10 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.5 3.8=84, 1312/2.1=81, 3979/2.1=66, 599/4.3=42...(9) H VAL 119 - HB VAL 419 far 0 100 0 - 7.9-11.8 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 4 assignments used, quality = 0.95: H ASP 120 + HB VAL 119 OK 95 95 100 100 2.3-4.2 4.3=98, 3981/2.1=80, 3970/2.1=79, 599/3967=65...(10) H ASP 120 - HB VAL 419 far 0 95 0 - 7.1-10.9 H ALA 55 - HB VAL 419 far 0 100 0 - 9.1-14.8 H ALA 55 - HB VAL 119 far 0 100 0 - 9.7-12.6 Violated in 2 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.96: H VAL 119 + QG1 VAL 119 OK 96 99 98 100 1.4-2.7 1312=96, 3.0/3958=46, 3967/2.1=44, 3979/2.1=44...(14) H VAL 119 - QG1 VAL 419 far 0 99 0 - 6.5-8.8 H GLN 91 - QG1 VAL 419 far 0 99 0 - 7.7-9.9 H GLN 91 - QG1 VAL 119 far 0 99 0 - 8.4-10.0 H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.6-16.0 Violated in 1 structures by 0.03 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.92: H ASP 120 + QG1 VAL 119 OK 92 95 98 100 2.3-4.0 807=94, 806/2.1=72, 599/3969=67, 3.6/3958=63...(14) H ASP 120 - QG1 VAL 419 far 0 95 0 - 5.9-8.3 H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.6-13.2 H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.8-12.1 Violated in 4 structures by 0.04 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 4.00 A increased from 3.55 A): 3 out of 9 assignments used, quality = 0.92: HZ PHE 92 + QG1 VAL 119 OK 83 92 90 100 2.3-4.7 174=92, 2.2/3973=78, 181/2.1=71, 183/1744=44...(16) HE22 GLN 59 + QG1 VAL 119 OK 39 99 50 79 1.7-4.3 3976/2.1=34, 628/807=27, 3966/2.1=23, 868/8.0=12...(9) QD PHE 92 + QG1 VAL 119 OK 24 97 25 99 3.2-4.7 2.2/3973=78, 151=57, 148/3951=55, 3.8/174=50...(9) H LEU 96 - QG1 VAL 419 far 8 63 13 - 3.0-6.8 HE22 GLN 59 - QG1 VAL 419 lone 5 99 28 19 1.6-5.1 3892/3883=4, 2169/2133=4, 856/8.5=3, 2174/2139=3...(6) H LEU 96 - QG1 VAL 119 far 0 63 0 - 4.6-6.0 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 5.2-7.2 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 5.7-8.4 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 5.8-8.0 Violated in 2 structures by 0.02 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.94: QE PHE 92 + QG1 VAL 119 OK 94 99 95 100 1.7-3.9 163=87, 2.2/174=59, 165/3951=45, 3977/2.1=39...(16) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 5.5-7.9 Violated in 2 structures by 0.01 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.63 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.88: QE TYR 52 + QG2 VAL 119 OK 88 96 93 100 1.9-5.0 238=94, 3975/2.1=56, 240/1753=52, 239/1754=49...(12) QE TYR 52 - QG2 VAL 419 far 0 96 0 - 5.6-7.4 Violated in 5 structures by 0.05 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.50 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.72: QE TYR 52 + QG1 VAL 119 OK 72 96 75 100 3.6-6.2 238/2.1=96, 239/3951=78, 240/1744=64, 232/2139=34...(9) QE TYR 52 - QG1 VAL 419 far 0 96 0 - 6.2-8.1 Violated in 14 structures by 0.24 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 2 out of 10 assignments used, quality = 0.64: HZ PHE 92 + QG2 VAL 119 OK 41 92 45 100 3.4-5.4 181=89, 174/2.1=66, 2.2/3977=51, ~3973=47...(15) HE22 GLN 59 + QG2 VAL 119 OK 39 99 48 82 2.5-4.3 628/806=28, 3966/2.1=23, 3972/2.1=18, 868/8.0=12...(14) HE22 GLN 59 - QG2 VAL 419 far 12 99 13 - 2.6-6.2 H LEU 96 - QG2 VAL 419 lone 3 63 43 9 2.3-5.6 8254/2140=4, 8260/2131=4, 4.9/1754=1 H LEU 96 - QG2 VAL 119 far 0 63 0 - 4.4-6.3 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 5.1-6.2 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 5.5-8.4 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 6.1-8.7 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.3-8.7 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 9.2-12.0 Violated in 10 structures by 0.27 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.78 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.90: QE PHE 92 + QG2 VAL 119 OK 90 100 90 100 3.1-4.8 163/2.1=94, 2.2/181=90, ~174=62, 165/1754=61...(18) QE PHE 92 - QG2 VAL 419 far 0 100 0 - 5.2-8.3 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.6-10.1 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 9.1-10.9 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 9.9-11.6 Violated in 1 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.33 A increased from 5.02 A): 3 out of 6 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.3-5.2 616/3.2=81, 1328/2.1=75, 594/806=73, 614/1761=60...(9) HE21 GLN 101 + QG2 VAL 119 OK 33 60 63 88 3.3-5.3 58/8189=73, 1201/1754=28, 1202/1753=25, 3361/3956=14 HE21 GLN 101 + QG2 VAL 419 OK 24 60 50 79 1.3-3.0 58/238=75, 4.5/3955=9, 1658/8.5=2, 1194/2131=2 HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 9.4-12.5 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.5-11.3 H LEU 122 - QG2 VAL 419 far 0 100 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.9-3.5 1312/2.1=84, 3.9=82, 3967/2.1=69, 599/806=52...(17) H VAL 119 - QG2 VAL 419 far 0 100 0 - 7.1-9.8 H GLN 91 - QG2 VAL 419 far 0 89 0 - 9.0-11.4 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 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.7-2.7 806=95, 3970/2.1=69, 3968/2.1=61, 3.0/1761=56...(14) H ALA 55 - QG2 VAL 419 far 0 100 0 - 6.6-11.0 H ASP 120 - QG2 VAL 419 far 0 95 0 - 6.8-8.8 H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.1-9.7 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 9 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.6-2.8 2.5=100 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 5.1-8.8 H LEU 122 - QA GLY 106 far 0 70 0 - 5.5-10.5 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.1-8.0 H LEU 122 - QA GLY 406 far 0 70 0 - 8.2-12.3 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 8.4-12.0 HE21 GLN 101 - QA GLY 121 far 0 65 0 - 9.0-12.3 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 9.2-10.9 HE21 GLN 59 - QA GLY 106 far 0 33 0 - 9.9-14.7 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 8 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 - 5.1-5.7 H VAL 104 - QA GLY 421 far 0 99 0 - 5.5-9.7 H GLY 121 - QA GLY 406 far 0 69 0 - 5.9-9.9 H GLY 121 - QA GLY 106 far 0 69 0 - 7.0-11.7 H VAL 104 - QA GLY 121 far 0 99 0 - 7.3-8.8 H ALA 115 - QA GLY 106 far 0 43 0 - 8.9-10.9 H ALA 115 - QA GLY 121 far 0 71 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.7-2.9 2.9=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.2-11.1 HE21 GLN 101 - HA LEU 422 far 0 65 0 - 9.4-11.5 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 3.1-3.5 3.6=98, 603/2.9=58, 5.1/564=31, 1884/3.0=29...(13) Violated in 3 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 2.2-2.8 1326=86, 1324/3.0=67, 1327/1.8=66, 3995/3.1=51...(15) 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 4 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.5-3.7 4.0=99 HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 8.2-11.4 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 8.4-11.4 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.7-3.0 1324=99, 1326/3.0=74, 3995/2.1=68, 3991/2.1=68...(13) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 6.2-10.8 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 6.6-10.3 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 6.7-10.9 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 8.8-12.7 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.98 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 2.1-5.0 593/1324=84, 5.4=78, 3992/2.1=76, 1881/3.0=65...(17) H LEU 118 - HG LEU 122 far 0 100 0 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 6.0-15.6 H ALA 115 + HG LEU 122 far 0 95 0 - 8.9-10.7 Violated in 20 structures by 3.92 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 6 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.0-4.1 1324/2.1=91, 2.9/565=78, 1326/3.1=74, 3995/2.1=70...(19) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 5.5-10.4 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 5.7-10.7 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 5.9-10.4 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 8.4-12.4 H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.2-13.0 Violated in 4 structures by 0.05 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 5.00 A increased from 4.21 A): 1 out of 7 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 1.9-4.9 5.1=95, 3.6/565=91, 3989/2.1=77, 593/3991=74...(16) H GLN 82 - QD2 LEU 86 far 10 65 15 - 4.8-7.6 H GLN 82 - QD2 LEU 386 far 3 65 5 - 5.0-9.0 H ALA 43 - QD2 LEU 86 far 0 48 0 - 5.5-10.4 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.4-7.9 H GLU 114 - QD2 LEU 386 far 0 77 0 - 9.7-12.4 H LEU 118 - QD2 LEU 422 far 0 100 0 - 9.7-13.7 Violated in 1 structures by 0.00 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.98: H ARG 103 + QD1 LEU 122 OK 97 99 100 98 2.6-4.4 3560/4007=58, 3566/3556=41, 3.0/3559=36, 3568/3543=35...(13) H ILE 100 + QD1 LEU 122 OK 25 100 30 84 3.9-7.2 3.0/4005=79, ~425=11, 3078/2.1=8, 7.6/1211=4 H ARG 103 - QD1 LEU 422 far 0 99 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.79 A increased from 3.37 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 2.9-3.9 1324/2.1=86, 1326/4014=77, 3991/2.1=65, 1327/4013=54...(17) H LEU 122 - QD1 LEU 422 far 0 97 0 - 9.6-13.1 Violated in 2 structures by 0.00 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 7 99 8 - 3.2-14.0 H ALA 115 + QD1 LEU 122 far 0 95 0 - 6.7-9.3 Violated in 20 structures by 2.40 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 5.1-9.2 H LEU 68 + QD2 LEU 86 far 0 60 0 - 6.1-11.9 H LEU 68 + QD2 LEU 386 far 0 60 0 - 8.5-12.5 H SER 79 + QD2 LEU 386 far 0 100 0 - 8.8-11.2 Violated in 20 structures by 2.45 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 - 3.8-9.0 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 2 81 3 - 1.9-6.2 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 7 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.9-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 40 65 75 82 1.9-4.6 568/1.8=22, 3556/3.1=20, ~3543=16, 4011/3.1=16...(15) HB3 GLU 125 - HB3 LEU 122 far 7 99 8 - 2.6-8.2 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.2-9.0 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 6.9-9.7 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 8.2-10.8 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.4-2.6 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 6.6-10.1 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 2.2-4.9 4006/2.1=94, 616/1324=69, 1882/3.0=64, 1879/3.0=51...(7) Violated in 4 structures by 0.07 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.68 A increased from 4.40 A): 1 out of 7 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.5-4.5 2.5/1324=97, 3607=78, 2.5/1318=67, ~3995=57...(16) QA GLY 127 - HG LEU 122 far 7 95 8 - 4.9-14.0 QA GLY 106 - HG LEU 122 far 2 100 3 - 3.5-9.0 HA ALA 115 - HG LEU 122 far 0 87 0 - 6.1-7.9 HA GLN 105 - HG LEU 122 far 0 85 0 - 7.6-9.8 HA GLN 105 - HG LEU 422 far 0 85 0 - 7.8-12.1 QA GLY 106 - HG LEU 422 far 0 100 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 5.50 A increased from 4.46 A): 2 out of 4 assignments used, quality = 0.88: HA LEU 118 + HG LEU 122 OK 85 100 98 87 3.1-5.6 619/1318=70, 5.3/4002=56 HA ARG 103 + HG LEU 122 OK 21 96 23 97 3.3-6.6 3559/2.1=50, ~3994=47, ~3556=42, ~3543=39...(11) HA2 GLY 57 - HG LEU 122 far 0 93 0 - 6.7-11.9 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.5-13.8 Violated in 0 structures by 0.00 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.50: HA ILE 100 + QD1 LEU 122 OK 50 96 73 72 1.8-5.0 425=25, 3461/4007=22, 425/2.1=15, 3455/3543=12...(10) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.5-5.4 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.6-6.9 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 6.9-10.5 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 7.7-11.5 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 8.1-11.7 HA GLN 91 - QD1 LEU 422 far 0 60 0 - 9.3-14.0 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.5-13.6 Violated in 4 structures by 0.18 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.61 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.83: HA VAL 119 + QD1 LEU 122 OK 83 100 93 90 1.6-4.5 4002/2.1=44, 1882/3.1=37, 616/3995=34, 3946=32...(7) HA VAL 119 - QD1 LEU 422 far 0 100 0 - 10.0-13.5 Violated in 3 structures by 0.09 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.96: QD ARG 103 + QD1 LEU 122 OK 96 100 98 99 1.8-3.9 4008/2.1=65, 3.3/3556=35, 3546=33, 3.3/3543=30...(22) QD ARG 124 - QD1 LEU 122 far 0 87 0 - 4.9-9.6 HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 6.0-9.9 QD ARG 124 - QD1 LEU 422 far 0 87 0 - 6.8-14.8 HD3 PRO 97 - QD1 LEU 422 far 0 100 0 - 9.3-14.4 QD ARG 103 - QD1 LEU 422 far 0 100 0 - 9.3-13.7 Violated in 10 structures by 0.07 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 4.06 A increased from 3.61 A): 1 out of 14 assignments used, quality = 0.98: QD ARG 103 + QD2 LEU 122 OK 98 100 100 98 2.4-4.0 4007/2.1=72, 3546=31, 3.3/3556=25, ~3556=21...(16) HA LEU 73 - QD2 LEU 86 far 5 72 8 - 3.1-6.9 HD2 ARG 70 - QD2 LEU 86 lone 4 62 35 16 1.8-7.2 2570/3049=13, 2577/2998=3 QD ARG 124 - QD2 LEU 122 far 2 71 3 - 2.8-8.1 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.1-11.3 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 6.4-9.9 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 7.3-17.1 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 7.8-13.4 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 8.0-10.9 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 8.3-13.0 HD2 ARG 108 - QD2 LEU 422 far 0 71 0 - 8.5-17.7 HD3 PRO 97 - QD2 LEU 422 far 0 97 0 - 8.6-15.4 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.3-13.2 QD ARG 103 - QD2 LEU 422 far 0 100 0 - 9.9-13.9 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 11 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.3 3.1=100 QG ARG 74 - QD2 LEU 86 far 4 73 5 - 2.3-8.1 ?HB3 LEU 73 - QD2 LEU 86 far 3 34 8 - 3.0-7.0 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 3.6-8.7 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 3.8-9.0 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.1-8.7 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 6.7-10.8 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.2-11.0 HG12 ILE 100 - QD2 LEU 422 far 0 100 0 - 8.9-14.3 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.7-12.2 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 21 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 34 83 50 81 1.8-5.0 3.3/4008=21, 3556/2.1=19, 3556=15, ~3543=13...(16) HB3 GLU 125 - QD2 LEU 122 far 5 100 5 - 2.3-7.5 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 3.1-7.2 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 3.3-10.3 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.0-7.5 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 4.7-9.6 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 5.6-7.8 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 5.9-9.5 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.1-10.6 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 6.8-11.4 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.9-10.5 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.1-10.4 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 7.4-11.5 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.4-13.2 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 8.5-12.1 HB VAL 104 - QD2 LEU 422 far 0 60 0 - 8.5-13.9 HB2 LEU 93 - QD2 LEU 422 far 0 99 0 - 8.8-13.0 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 9.0-12.1 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.1-13.1 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.35 A increased from 2.82 A): 2 out of 12 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 29 65 48 92 2.1-5.7 2.5/4008=43, ~4007=27, 2.9/3556=20, ~3556=15...(16) QB ARG 66 - QD2 LEU 386 far 0 78 0 - 4.0-7.6 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 4.6-7.0 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 4.8-8.2 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 5.8-10.0 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.9-11.1 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.2-10.7 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 7.1-14.3 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 8.2-12.8 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.9-10.7 HG2 ARG 103 - QD2 LEU 422 far 0 65 0 - 9.7-14.7 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 5 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-2.7 3.1=88, 1.8/4014=78, 1327/3995=26, ~565=20...(13) HG12 ILE 100 - QD1 LEU 122 far 2 99 3 - 2.7-7.5 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.8-9.4 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 7.0-12.2 HG12 ILE 100 - QD1 LEU 422 far 0 99 0 - 9.8-13.9 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 2.0-2.3 3.1=58, 1.8/4013=52, 1326/3995=25, 570/2.1=19...(14) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.2-8.7 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.8-8.9 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 7.3-13.4 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.4-12.6 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 12 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 35 65 73 73 1.7-3.4 3.3/4007=18, 1.8/3543=16, 3556=12, 4011/2.1=11...(14) HB VAL 104 - QD1 LEU 122 lone 6 78 40 19 2.0-5.9 3.0/452=8, 456=6, 728/726=6 HB3 GLU 125 - QD1 LEU 122 far 2 99 3 - 2.0-8.1 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.5-6.4 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.5-8.2 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 5.9-9.1 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.0-10.8 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 7.0-11.4 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 8.9-17.5 HB VAL 104 - QD1 LEU 422 far 0 78 0 - 8.9-13.7 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 4.6-9.5 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.9-11.8 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 118 + HG LEU 122 poor 15 76 20 - 4.2-5.8 QB ALA 102 + HG LEU 422 far 0 100 0 - 5.5-9.4 QB ALA 102 + HG LEU 122 far 0 100 0 - 6.7-8.4 QB ALA 55 + HG LEU 122 far 0 97 0 - 9.2-15.0 QB ALA 55 + HG LEU 422 far 0 97 0 - 9.8-15.6 Violated in 20 structures by 0.92 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 7 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 - 3.0-5.6 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 4.1-8.3 QQG VAL 104 - HG LEU 422 far 0 100 0 - 6.4-9.9 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 8.2-13.2 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.3 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-2.7 3.1=100 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.0-6.4 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 5.2-8.1 QQG VAL 104 - HB3 LEU 422 far 0 98 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.93 A increased from 4.38 A): 3 out of 8 assignments used, quality = 0.83: QD2 LEU 122 + HA ARG 123 OK 54 99 55 100 2.3-6.1 3992/3.0=65, 564/5.4=60, 1340/3.6=58, 6.4=45...(17) QG2 ILE 100 + HA ARG 123 OK 46 71 88 75 1.9-5.9 4039/2.5=47, 3555/3.7=18, 4036/1232=17, 1302/3.0=16 QD1 LEU 122 + HA ARG 123 OK 32 99 33 100 4.9-6.1 4014/6.2=48, 4013/6.2=46, 6.4=45, ~3992=45...(18) QD1 ILE 100 - HA ARG 123 poor 20 100 20 - 3.8-8.2 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.0-8.1 QQG VAL 104 - HA ARG 423 far 0 100 0 - 7.4-11.4 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 9.0-12.7 QD1 LEU 122 - HA ARG 423 far 0 99 0 - 10.0-15.0 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 4 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 3.9-7.9 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 7.1-11.9 HG3 PRO 109 - QD ARG 423 far 0 100 0 - 9.9-15.9 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 8 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HB ILE 100 - QD ARG 123 far 12 97 13 - 2.6-4.2 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 4.4-8.5 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.6-7.6 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.8-8.3 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 5.9-11.6 HB ILE 100 - QD ARG 423 far 0 97 0 - 7.0-11.1 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 9.5-15.0 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 14 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.8 2.3=100 HB3 GLN 101 - QD ARG 423 far 8 78 10 - 1.8-7.9 HB3 PRO 98 - QD ARG 423 lone 0 90 40 0 1.8-4.1 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 4.5-8.0 HB VAL 104 - QD ARG 123 far 0 99 0 - 5.9-10.1 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.2-9.0 HG LEU 93 - QD ARG 423 far 0 73 0 - 6.9-15.6 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 6.9-9.7 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 7.5-16.3 HB VAL 104 - QD ARG 423 far 0 99 0 - 7.7-12.9 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 7.8-12.7 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 8.0-10.8 HG LEU 93 - QD ARG 123 far 0 73 0 - 9.0-13.7 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 4.52 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 119 + QD ARG 123 OK 93 99 95 98 2.2-4.1 1756=84, 1761/4027=62, 238/4040=47, 806/4042=42 QG2 VAL 119 - QD ARG 423 far 0 99 0 - 6.8-10.4 Violated in 5 structures by 0.07 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 2 out of 8 assignments used, quality = 0.95: QD1 ILE 100 + QD ARG 123 OK 91 97 98 97 2.2-4.3 2729=90, 3485/4040=36, ~4039=21, ~3554=12...(8) QD2 LEU 122 + QD ARG 123 OK 48 100 53 92 1.7-7.5 3992/4041=34, 564/6.4=27, 934/4.4=27, 1340/5.8=26...(12) QD1 LEU 122 - QD ARG 123 far 18 100 18 - 2.8-7.2 QQG VAL 104 - QD ARG 423 far 0 100 0 - 4.9-8.9 QQG VAL 104 - QD ARG 123 far 0 100 0 - 5.1-7.2 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 5.3-9.1 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 7.2-12.1 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 120 + QD ARG 123 OK 93 98 100 95 1.8-3.7 4031/2.3=48, 4035/2.5=43, 4032/2.5=42, 1761/4025=32...(7) HA GLU 125 - QD ARG 123 far 0 89 0 - 7.2-9.8 Violated in 1 structures by 0.01 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 123 poor 20 100 20 - 2.1-6.4 HG2 PRO 97 + QD ARG 123 far 8 81 10 - 3.0-6.4 HG2 PRO 58 + QD ARG 123 far 2 100 3 - 4.3-7.7 HB VAL 119 + QD ARG 123 far 0 99 0 - 4.6-6.8 HG2 PRO 97 + QD ARG 423 far 0 81 0 - 6.4-9.7 HG2 PRO 58 + QD ARG 423 far 0 100 0 - 6.4-9.9 HB VAL 119 + QD ARG 423 far 0 99 0 - 7.3-13.1 QG GLU 54 + QD ARG 423 far 0 100 0 - 7.5-12.1 Violated in 19 structures by 0.40 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 2.0-2.8 2.3=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.91: HA ASP 120 + QB ARG 123 OK 91 100 93 99 2.4-4.1 4027/2.3=72, 4035/2.5=63, 4032/2.5=57, 610/3.4=53...(7) HA GLU 125 - QB ARG 123 far 0 60 0 - 5.5-7.6 Violated in 0 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.60 A increased from 4.33 A): 1 out of 5 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 2.0-4.7 4027/2.5=86, 4035/1.8=84, 4031/2.5=77, 610/3563=52...(7) HA ASP 120 - HG3 ARG 103 far 0 98 0 - 5.0-9.1 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 5.3-12.4 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 6.2-10.0 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 7.9-12.0 Violated in 5 structures by 0.03 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 7 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.1 1232=100, 1235/2.5=49, 3.0/3563=44, ~4044=30...(12) HA ARG 123 - HG3 ARG 103 far 17 98 18 - 3.6-6.9 HA LEU 122 - HG3 ARG 103 far 0 83 0 - 4.3-7.3 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 4.5-7.3 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 7.9-10.6 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.8-13.5 HA ARG 123 - HG3 ARG 403 far 0 98 0 - 10.0-15.0 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 11 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.9 3.7=100 HA ARG 123 - HG2 ARG 103 far 5 96 5 - 3.6-8.1 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 4.4-8.4 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 4.5-6.9 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 6.5-10.9 HB2 SER 111 - HG LEU 86 far 0 71 0 - 7.9-14.2 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.3-14.3 HA PRO 75 - HG LEU 386 far 0 67 0 - 8.7-11.3 HB2 SER 111 - HG LEU 386 far 0 71 0 - 8.9-13.3 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 9.6-12.8 HA ARG 123 - HG2 ARG 403 far 0 96 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 6 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-4.2 4027/2.5=74, 4031/2.5=71, 4032/1.8=69, 610/4044=47...(6) HA ASP 120 - HG2 ARG 103 far 2 96 3 - 4.5-9.7 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 5.7-13.6 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 6.3-10.1 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 7.9-10.9 HA GLU 125 - HG2 ARG 403 far 0 54 0 - 8.8-20.7 Violated in 0 structures by 0.00 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.69 A increased from 3.28 A): 4 out of 18 assignments used, quality = 0.98: QD1 LEU 122 + HG3 ARG 103 OK 83 97 88 98 1.8-3.9 4007/2.5=57, 3556/2.9=36, ~4008=32, 3543/2.9=30...(20) QD2 LEU 122 + HG3 ARG 103 OK 57 96 63 95 1.9-5.6 4008/2.5=53, ~4007=34, 3556/2.9=25, 4038/1.8=21...(14) QG2 ILE 100 + HG3 ARG 123 OK 49 71 90 77 1.8-3.7 4039/2.5=29, ~2729=24, 3555/1.8=19, ~4026=16...(10) QD2 LEU 122 + HG3 ARG 123 OK 47 99 55 87 1.8-8.1 5.1/4043=27, 934/1232=26, 1340/5.3=22, 4039/2.5=19...(13) QG2 ILE 100 - HG3 ARG 103 poor 20 67 30 - 2.4-5.6 QD1 ILE 100 - HG3 ARG 123 far 7 100 8 - 3.5-6.5 QD1 LEU 122 - HG3 ARG 123 far 2 99 3 - 3.7-7.8 QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 1.9-5.9 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 4.7-7.5 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.1-9.0 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 5.3-10.6 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 7.3-11.4 QG2 ILE 100 - HG3 ARG 403 far 0 67 0 - 8.7-11.3 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 8.9-12.4 QD1 ILE 100 - HG3 ARG 403 far 0 97 0 - 8.9-11.5 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 8.9-14.4 QQG VAL 104 - HG3 ARG 403 far 0 98 0 - 9.0-12.7 QD2 LEU 122 - HG3 ARG 403 far 0 96 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 14 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 2 74 3 - 2.7-6.0 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.0-7.4 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 3.1-6.7 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 3.5-9.6 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 3.6-5.9 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 3.8-12.2 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.4-8.3 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 4.4-8.7 HB3 ARG 124 - HG3 ARG 403 far 0 61 0 - 6.9-19.4 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 8.2-14.7 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 8.8-13.1 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 9.1-14.0 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 21 assignments used, quality = 0.82: 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 29 97 35 86 2.1-5.7 4008/2.5=35, ~4007=22, 3556/2.9=16, ~3556=12...(17) QD2 LEU 122 + HG2 ARG 123 OK 23 100 35 67 1.8-7.9 5.1/4044=19, 934/3.7=18, 1340/5.3=14, 4026/2.5=12...(9) QD1 LEU 122 - HG2 ARG 103 poor 19 97 20 - 1.7-4.2 QQG VAL 104 - HG2 ARG 103 far 7 96 8 - 3.0-5.7 QD1 ILE 100 - HG2 ARG 123 far 2 97 3 - 2.9-6.5 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 4.1-6.8 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.2-7.5 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 4.6-11.2 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.6-7.4 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 5.6-7.7 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 5.7-10.1 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 6.1-10.9 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 7.5-13.5 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 7.7-13.4 QD1 ILE 100 - HG2 ARG 403 far 0 91 0 - 8.1-10.8 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 8.6-12.6 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 9.2-16.1 QD2 LEU 122 - HG2 ARG 403 far 0 97 0 - 9.7-14.7 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 4.18 A increased from 3.34 A): 2 out of 11 assignments used, quality = 0.85: QG2 ILE 100 + QB ARG 123 OK 72 95 90 84 2.0-4.0 ~2729=34, 3554/2.5=24, ~4026=23, 625/2.5=21...(10) QD2 LEU 122 + QB ARG 123 OK 46 85 55 99 2.0-6.3 3992/3.4=37, 1340/4.0=37, 5.9=36, 934/2.5=35...(19) QD1 LEU 122 - QB ARG 123 far 4 87 5 - 3.7-6.6 QD1 ILE 100 - QB ARG 123 far 2 99 3 - 4.2-6.4 QQG VAL 104 - QB ARG 423 far 0 92 0 - 5.3-9.1 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.2-7.7 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 6.4-10.0 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 7.0-11.6 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 7.8-10.6 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.1-9.8 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 8.3-12.7 Violated in 0 structures by 0.00 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.41: QE TYR 52 + QD ARG 123 OK 41 99 45 93 2.9-5.9 238/4025=74, 3485/2729=71 QE TYR 52 - QD ARG 423 far 0 99 0 - 7.6-10.1 Violated in 20 structures by 1.16 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 2.8-4.6 4044/2.5=81, 4043/2.5=75, 612=75, 3.0/1235=74...(16) H LEU 118 - QD ARG 123 far 0 99 0 - 8.0-9.4 Violated in 1 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 1 out of 3 assignments used, quality = 0.92: H ASP 120 + QD ARG 123 OK 92 100 93 100 4.4-5.9 3.0/4027=96, 806/4025=76, ~4031=62, ~4035=58...(7) H ALA 55 - QD ARG 123 lone 0 97 30 1 4.5-7.3 H ALA 55 - QD ARG 423 far 0 97 0 - 5.9-12.7 Violated in 7 structures by 0.08 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.28 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.87: H ARG 123 + HG3 ARG 123 OK 87 92 95 100 1.7-4.6 4044/1.8=85, 3.0/1232=79, 5.0=63, 4041/2.5=58...(16) H ARG 123 - HG3 ARG 103 far 9 88 10 - 3.7-7.3 H LEU 118 - HG3 ARG 103 far 0 89 0 - 7.1-11.4 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.1-11.6 H ARG 123 - HG3 ARG 403 far 0 88 0 - 9.3-14.2 H GLU 114 - HG3 ARG 103 far 0 94 0 - 9.9-16.5 Violated in 2 structures by 0.03 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.89: H ARG 123 + HG2 ARG 123 OK 89 92 98 100 2.3-4.0 3563/1.8=71, 1301=66, 1300/2.5=53, 4041/2.5=49...(17) H ARG 123 - HG2 ARG 103 far 2 86 3 - 2.8-8.5 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.5-11.7 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.2-10.7 H ARG 123 - HG2 ARG 403 far 0 86 0 - 9.3-13.8 H LEU 118 - HG2 ARG 403 far 0 87 0 - 9.8-14.0 Violated in 1 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 2.3-2.9 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 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.1-3.2 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.0-10.3 H ALA 61 - QB ARG 123 far 0 81 0 - 9.8-12.9 Violated in 1 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-2.9 3.0=100 QD ARG 103 - HB3 ARG 124 far 2 89 3 - 3.6-11.7 QD ARG 103 - HB3 ARG 424 far 0 89 0 - 5.1-17.4 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 3 assignments used, quality = 0.94: HB2 ARG 124 + QD ARG 124 OK 94 99 100 95 1.9-2.8 3.0=77, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 5.2-11.8 HB3 ARG 103 - QD ARG 424 far 0 71 0 - 7.2-16.9 Violated in 3 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 4 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 2.0-2.9 3.0=86, 1.8/4051=70, 3.0/1247=26, ~573=18...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 3.6-8.9 HB ILE 100 - QD ARG 124 far 0 92 0 - 8.3-11.6 HB ILE 100 - QD ARG 424 far 0 92 0 - 9.3-17.6 Violated in 2 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 ARG 108 - QD ARG 424 far 0 63 0 - 9.9-21.3 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 - 1.9-7.9 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.0-11.3 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 4.9-10.8 HB3 ARG 103 - QG ARG 424 far 0 71 0 - 7.7-16.4 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 - 6.8-9.4 H VAL 104 - HA ARG 124 far 0 73 0 - 8.5-12.7 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-3.9 4.0=100 H ARG 124 - HB3 ARG 103 far 2 45 5 - 3.2-8.1 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.8-9.3 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 2 assignments used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.5-3.9 4.0=100 H ARG 108 - HB3 ARG 424 far 0 83 0 - 9.8-22.9 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.50 A increased from 5.39 A): 1 out of 4 assignments used, quality = 0.63: QD2 LEU 96 + HB2 GLN 101 OK 63 72 88 100 1.6-5.4 2.1/4062=94, 4064/1.8=82, ~3513=73, ~4065=72...(36) QD2 LEU 96 - HB2 GLN 401 poor 13 72 40 46 4.2-7.7 3515/1.8=13, 3505/3.0=11, 1202/4.6=10, 908/3316=6...(8) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 9.6-14.9 QD2 LEU 96 - HB2 GLU 425 far 0 92 0 - 9.8-16.5 Violated in 8 structures by 0.17 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 4 assignments used, quality = 0.77: QD1 LEU 96 + HB2 GLN 101 OK 77 83 93 100 1.5-3.9 3331/3.0=80, 3513/1.8=77, 3503/3.0=71, 4092/3.0=64...(36) QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 5.3-7.8 QD1 LEU 96 - HB2 GLU 425 far 0 100 0 - 8.6-16.4 QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 20 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 29 64 53 86 2.2-3.0 3.0=51, ~437=24, 1.8/3511=22, 4089/3.0=20...(9) QB GLU 99 - HB3 GLU 125 far 2 83 3 - 2.4-12.5 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.0-7.1 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 4.4-13.9 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.1-6.2 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 5.7-7.9 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 5.9-9.1 HG3 GLN 101 - HB3 GLU 425 far 0 95 0 - 5.9-15.6 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 6.3-9.8 HB2 GLU 125 - HB3 GLN 401 far 0 70 0 - 6.6-15.1 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 6.8-11.7 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 7.4-14.7 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 7.5-15.1 HG3 GLN 101 - HB3 GLN 401 far 0 64 0 - 8.0-12.3 HB2 GLN 101 - HB3 GLN 401 far 0 68 0 - 8.3-12.1 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 8.3-15.8 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 8.8-15.5 QG PRO 126 - HB3 GLN 401 far 0 72 0 - 10.0-16.9 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 4 assignments used, quality = 0.55: QD2 LEU 96 + HB3 GLN 101 OK 55 61 90 100 3.1-5.7 2.1/4065=92, ~3506=74, ~4062=74, 1752/3.0=72...(30) QD2 LEU 96 - HB3 GLN 401 poor 20 61 33 - 4.9-8.2 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.5-14.2 QD2 LEU 96 - HB3 GLU 425 far 0 92 0 - 9.4-15.6 Violated in 12 structures by 0.12 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 1.8-3.6 4062/1.8=80, 3331/3.0=79, 3503/3.0=77, 4092/3.0=70...(31) QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 5.4-8.4 QD1 LEU 96 - HB3 GLU 425 far 0 96 0 - 8.2-15.6 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 8.7-12.6 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 4 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.5-3.0 3.0=100 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 7.2-9.8 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 7.7-9.4 HA GLU 125 - HB3 GLN 401 far 0 71 0 - 8.9-15.3 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 12 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 76 far 2 69 3 - 2.2-7.4 HG LEU 122 - QG GLU 125 far 0 100 0 - 3.8-10.4 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 4.2-11.6 HB2 ARG 74 - HG3 GLU 376 far 0 69 0 - 5.4-11.8 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 6.5-19.5 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 7.1-14.3 HG LEU 118 - QG GLU 125 far 0 100 0 - 7.3-14.5 HB3 GLU 113 - QG GLU 125 far 0 85 0 - 8.1-21.3 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.3-13.7 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 8.8-16.2 HB VAL 104 - QG GLU 425 far 0 63 0 - 9.2-20.5 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 15 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB PRO 75 - HG3 GLU 376 far 1 56 3 - 1.8-9.4 QG PRO 126 - QG GLU 125 far 0 100 0 - 3.0-5.5 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 3.2-6.7 QB GLU 99 - QG GLU 125 far 0 83 0 - 3.3-13.1 QB GLN 105 - QG GLU 425 far 0 60 0 - 4.1-14.3 QB GLN 105 - QG GLU 125 far 0 60 0 - 6.2-14.9 HG3 GLN 101 - QG GLU 425 far 0 95 0 - 7.1-16.1 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 7.2-13.0 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 7.4-15.1 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 7.9-14.9 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 8.5-16.0 QB GLU 99 - QG GLU 425 far 0 83 0 - 8.8-15.8 HB3 PRO 38 - HG3 GLU 76 far 0 72 0 - 9.0-15.2 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 9.7-17.1 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 11 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 - 4.1-8.1 HG2 PRO 97 - HB3 GLN 401 far 0 50 0 - 5.7-11.4 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 7.1-14.3 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 7.5-12.6 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.3-10.0 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 8.5-15.3 QB GLN 107 - HB3 GLN 401 far 0 70 0 - 8.7-12.2 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 8.8-16.2 QB GLN 107 - HB3 GLU 425 far 0 99 0 - 9.8-20.8 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 10 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 - 2.9-7.0 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.2 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 5.8-10.1 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 7.4-15.1 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 7.8-13.7 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 8.1-16.8 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 8.5-16.0 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.0-10.4 QB GLN 107 - HB2 GLU 425 far 0 99 0 - 9.3-22.3 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-3.3 3.9=100 H GLU 125 - HB3 GLN 401 far 0 72 0 - 8.6-12.6 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 2.7-4.1 3.9=100 H GLU 125 - HB2 GLN 401 far 0 77 0 - 9.6-14.2 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 9 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.5-3.6 4.0=91, 4074/1.8=82, 4.5/1214=44, ~4089=26...(17) H GLY 127 - HB3 GLU 125 far 2 89 3 - 3.7-7.7 H GLN 59 - HB3 GLN 401 far 0 58 0 - 6.6-10.4 H GLN 101 - HB3 GLU 125 far 0 73 0 - 7.4-13.4 H GLN 101 - HB3 GLN 401 far 0 46 0 - 7.5-11.2 H GLN 59 - HB3 GLN 101 far 0 58 0 - 7.6-12.6 H GLN 59 - HB3 GLU 125 far 0 89 0 - 7.8-16.0 H GLN 101 - HB3 GLU 425 far 0 73 0 - 8.7-16.2 H GLY 127 - HB3 GLN 401 far 0 58 0 - 9.0-17.4 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 10 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-2.6 4.0=71, 4073/1.8=65, 467/4.4=27, 4.9/437=25...(17) H GLY 127 - HB2 GLU 125 far 11 89 13 - 2.2-7.1 H GLN 59 - HB2 GLU 125 far 0 89 0 - 6.7-17.0 H GLN 59 - HB2 GLN 401 far 0 69 0 - 6.8-10.1 H GLN 101 - HB2 GLN 401 far 0 55 0 - 7.9-10.4 H GLN 101 - HB2 GLU 125 far 0 73 0 - 8.0-14.5 H GLN 59 - HB2 GLN 101 far 0 69 0 - 8.0-11.6 H GLN 101 - HB2 GLU 425 far 0 73 0 - 8.4-17.3 H GLU 53 - HB2 GLN 101 far 0 53 0 - 9.7-13.0 H GLU 53 - HB2 GLN 401 far 0 53 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA PRO 109 - HB2 PRO 409 far 0 84 0 - 9.2-16.8 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 16 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 HA GLU 113 - HB2 PRO 409 far 4 86 5 - 4.1-10.1 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 4.4-6.5 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.5-5.9 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.6-8.0 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 6.2-10.9 HA2 GLY 110 - HB2 PRO 409 far 0 97 0 - 7.1-15.0 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.2-8.5 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.7-8.2 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 8.8-22.2 HA GLU 113 - HB3 PRO 126 far 0 90 0 - 8.9-25.0 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.4-13.7 QA GLY 128 - HB2 PRO 409 far 0 69 0 - 9.6-30.0 HD3 PRO 58 - HB2 PRO 409 far 0 98 0 - 9.8-14.3 HD3 PRO 112 - HB2 PRO 409 far 0 95 0 - 9.8-14.4 HD3 PRO 58 - HB2 PRO 109 far 0 98 0 - 10.0-15.1 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 4 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 - 6.2-9.4 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 6.3-11.7 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 57 - HD3 PRO 126 far 0 93 0 - 8.0-16.9 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 7 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA3 GLY 57 - HD3 PRO 398 far 2 85 3 - 4.4-8.2 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-6.4 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 7.4-15.2 HA3 GLY 57 - HD2 PRO 126 far 0 93 0 - 7.7-16.5 HB2 SER 79 - HD2 PRO 40 far 0 72 0 - 8.8-12.8 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 8.9-13.6 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 126 far 0 78 0 - 8.1-16.6 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 3 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.8 4083/1.8=65, 3.8=48, 1453/2.2=10, ~1553=4 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 6.8-14.1 HA PRO 58 - HD3 PRO 126 far 0 87 0 - 9.5-20.8 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 7 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 2.0-3.0 4082/1.8=69, 3.8=51, 1453/2.2=10, 3.4/1553=4 HA ASP 120 - HD3 PRO 398 far 1 52 3 - 2.4-8.5 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 6.2-13.6 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 7.2-9.1 HA PRO 58 - HD2 PRO 126 far 0 87 0 - 9.1-20.1 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 9.2-12.2 HA GLU 125 - HD3 PRO 398 far 0 94 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 6.0-8.2 H GLU 60 + HB3 PRO 126 far 0 99 0 - 7.9-22.3 H GLN 105 + HB2 PRO 409 far 0 96 0 - 9.8-13.5 Violated in 20 structures by 3.12 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 3.6-7.7 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 4.0-7.5 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 4.6-7.5 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 5.8-9.9 HG2 GLN 101 - HG3 GLN 401 far 0 100 0 - 5.9-11.8 QG GLN 105 - HG3 GLN 401 far 0 71 0 - 8.6-14.4 HB2 PRO 98 - HG3 GLN 401 far 0 73 0 - 8.8-14.8 HG3 GLU 60 - HG3 GLN 101 far 0 81 0 - 9.6-15.4 HG3 GLU 60 - HG3 GLN 401 far 0 81 0 - 9.7-14.2 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 2 assignments used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.8 3.8=98, ~437=41, ~3511=40, 2.9/4105=39...(29) HA GLN 101 - HG3 GLN 401 far 0 100 0 - 6.5-9.9 Violated in 2 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 5.50 A increased from 4.42 A): 3 out of 7 assignments used, quality = 0.96: HB2 LEU 96 + HG3 GLN 101 OK 85 87 98 100 1.7-5.7 3.1/4092=85, ~3503=69, 3339/3.8=63, 3337/1.8=62...(30) HG12 ILE 100 + HG3 GLN 101 OK 67 92 73 100 2.2-6.2 3493/4.9=59, 5.0/4102=56, 3468/4092=49, 3476/3.0=49...(18) HG12 ILE 100 + HG3 GLN 401 OK 23 92 25 99 4.5-8.2 2.1/2725=96, ~3512=30, ~3504=24, 3.2/4093=13...(8) HB2 LEU 96 - HG3 GLN 401 far 11 87 13 - 5.0-9.5 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 6.7-11.4 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.2-11.8 QB ALA 63 - HG3 GLN 101 far 0 95 0 - 10.0-13.8 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 102 + HG3 GLN 101 poor 19 76 25 - 3.4-5.9 HB3 LEU 118 + HG3 GLN 401 far 0 100 0 - 6.2-10.6 HB3 LEU 118 + HG3 GLN 101 far 0 100 0 - 8.1-10.4 QB ALA 102 + HG3 GLN 401 far 0 76 0 - 9.5-12.3 Violated in 18 structures by 0.54 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 1.3-3.4 3503/1.8=88, 3331/4089=61, 4065/3.0=58, 4062/3.0=58...(33) QD1 LEU 96 - HG3 GLN 401 far 14 93 15 - 4.0-7.2 Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.59 A increased from 4.08 A): 5 out of 15 assignments used, quality = 0.95: QQG VAL 104 + HG3 GLN 101 OK 70 83 85 99 2.5-5.3 3501/4089=72, 3596/1.8=62, 3591/4092=48, 3512/3.0=46...(13) QD1 ILE 100 + HG3 GLN 401 OK 44 96 48 97 1.9-5.9 2725=91, 3512/3.0=34, 3504/1.8=26, 3517/3.0=10...(10) QD1 ILE 100 + HG3 GLN 101 OK 40 96 43 98 3.2-6.4 3488/4102=45, 3489/4.9=43, 6.9/4089=28, ~3476=26...(17) QG2 ILE 100 + HG3 GLN 401 OK 34 99 38 93 2.4-6.7 3.0/2725=83, ~3512=16, ~3504=15, 1675/3.5=13...(9) HB3 LEU 96 + HG3 GLN 101 OK 31 63 50 100 1.6-6.1 3.1/4092=65, ~3503=50, ~3337=43, ~3506=32...(29) QG2 ILE 100 - HG3 GLN 101 far 5 99 5 - 4.8-7.6 HB3 LEU 96 - HG3 GLN 401 far 3 63 5 - 4.2-9.1 QD2 LEU 122 - HG3 GLN 401 far 2 73 3 - 4.3-11.0 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 5.1-10.1 QQG VAL 104 - HG3 GLN 401 far 0 83 0 - 5.3-7.8 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.5-8.6 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 5.7-10.5 QD2 LEU 118 - HG3 GLN 401 far 0 76 0 - 6.4-9.6 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.6-11.5 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.96 A increased from 4.41 A): 2 out of 7 assignments used, quality = 0.99: HA PRO 98 + HG3 GLN 101 OK 99 100 100 99 1.9-4.8 3438/4105=57, 4095/1.8=54, 3433/3.8=52, 3437/5.5=43...(15) HA ALA 102 + HG3 GLN 101 OK 42 71 60 100 2.7-6.5 2.9/4104=72, 5.4/4089=53, ~1214=48, 497/1229=46...(14) HA GLU 99 - HG3 GLN 101 far 2 99 3 - 5.2-8.6 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.5-9.5 HA PRO 98 - HG3 GLN 401 far 0 100 0 - 7.9-13.5 HA GLU 99 - HG3 GLN 401 far 0 99 0 - 8.7-13.0 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.71 A increased from 3.77 A): 2 out of 14 assignments used, quality = 0.82: HA PRO 98 + HG2 GLN 101 OK 69 100 70 99 2.9-5.5 3438/4109=53, 4.5/3518=51, 4094/1.8=51, 3433/3.8=47...(13) HA ALA 102 + QG GLN 105 OK 40 43 95 100 2.0-4.6 1588=71, 1587/2.1=64, 497/2.3=60, 496/2.3=53...(9) HA ALA 102 - HG2 GLN 101 poor 14 71 20 - 3.6-6.5 HA ARG 103 - QG GLN 105 far 4 43 10 - 4.1-6.9 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 5.2-8.6 HA PRO 98 - QG GLN 105 far 0 70 0 - 5.4-8.2 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 7.3-9.4 HA GLU 99 - QG GLN 105 far 0 69 0 - 8.0-10.5 HA PRO 98 - HG2 GLN 401 far 0 100 0 - 8.2-13.1 HA GLU 99 - HG2 GLN 401 far 0 99 0 - 8.5-12.9 HA ARG 103 - QG GLN 405 far 0 43 0 - 9.0-14.0 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 9.2-12.8 HD2 PRO 112 - QG GLN 105 far 0 45 0 - 9.5-12.7 HA GLU 99 - QG GLN 405 far 0 69 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 4.77 A increased from 3.81 A): 2 out of 13 assignments used, quality = 0.84: HB2 LEU 96 + HG2 GLN 101 OK 64 71 90 100 1.4-5.1 3.1/3503=77, 3337=52, ~4092=49, 3.1/3505=42...(27) HG12 ILE 100 + HG2 GLN 101 OK 56 99 58 99 2.0-6.4 3493/4.9=49, 3468/3503=44, 3476/3.0=44, 3482/6.9=30...(17) HG12 ILE 100 - HG2 GLN 401 far 15 99 15 - 3.6-8.3 HB2 LEU 96 - HG2 GLN 401 far 5 71 8 - 4.4-9.4 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 6.5-9.1 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 6.7-10.7 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 6.9-11.5 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 7.2-10.7 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 7.5-12.2 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.8-10.5 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 7.9-12.0 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 8.3-12.8 QB ALA 63 - HG2 GLN 101 far 0 83 0 - 8.9-13.7 Violated in 3 structures by 0.01 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 8 assignments used, quality = 0.00: HB3 LEU 118 + QG GLN 405 poor 18 70 25 - 2.3-6.8 QB ALA 102 + QG GLN 105 far 5 46 10 - 3.4-5.6 QB ALA 102 + HG2 GLN 101 far 2 76 3 - 3.1-5.9 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 5.7-8.8 HB3 LEU 118 + HG2 GLN 401 far 0 100 0 - 7.4-10.3 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 7.8-11.2 QB ALA 102 + HG2 GLN 401 far 0 76 0 - 9.1-12.7 QB ALA 102 + QG GLN 405 far 0 46 0 - 9.7-13.8 Violated in 7 structures by 0.13 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 22 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 74 100 80 93 2.2-2.9 437=64, 1.8/3511=48, ~4089=13, 3535/4.9=12...(14) HG3 GLN 101 - QG GLN 105 far 0 70 0 - 3.6-7.7 HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 5.0-7.9 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.2-7.8 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 5.3-9.0 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 5.4-8.2 HG3 GLN 101 - HG2 GLN 401 far 0 100 0 - 5.9-11.8 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.0-8.7 HB2 GLU 125 - QG GLN 405 far 0 70 0 - 6.1-14.4 QG PRO 126 - QG GLN 405 far 0 63 0 - 6.7-16.2 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 6.7-11.4 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 6.8-11.0 HB2 GLU 125 - HG2 GLN 401 far 0 100 0 - 7.2-16.8 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 7.3-13.5 HB3 PRO 58 - QG GLN 405 far 0 53 0 - 7.6-11.2 HG3 GLN 101 - QG GLN 405 far 0 70 0 - 8.6-14.4 QB GLU 99 - QG GLN 405 far 0 66 0 - 8.6-14.2 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.8-10.9 HB2 GLU 125 - QG GLN 105 far 0 70 0 - 9.0-17.0 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.2-12.1 HB2 GLU 41 - QG GLN 105 far 0 70 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 16 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-3.0 3.0=100 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 3.9-6.9 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 4.3-7.6 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 4.6-8.7 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 5.2-11.1 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 5.4-9.7 HB3 GLU 125 - HG3 GLN 401 far 0 65 0 - 5.9-15.6 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 6.3-11.2 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 7.1-13.1 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 7.3-11.4 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 7.6-11.1 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 7.8-12.8 HB3 GLN 101 - HG3 GLN 401 far 0 96 0 - 8.0-12.3 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 8.4-12.0 HB2 LEU 65 - HG3 GLN 101 far 0 90 0 - 8.5-13.1 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 8.8-12.8 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 4 assignments used, quality = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 2.5-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 25 97 28 95 2.7-7.6 1229=93, 497/6.9=21, 7.2/4093=7 HE22 GLN 101 - HG3 GLN 401 far 0 99 0 - 4.9-10.1 HE22 GLN 105 - HG3 GLN 401 far 0 97 0 - 9.1-15.7 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.50 A increased from 5.25 A): 2 out of 8 assignments used, quality = 0.86: H LEU 96 + HG3 GLN 101 OK 80 97 83 99 3.1-5.6 4.9/4092=63, 1183/1.8=53, 1184=40, 1184/3.0=39...(16) QD PHE 92 + HG3 GLN 101 OK 29 99 35 84 3.7-7.3 148/4092=71, 3521/4089=33, 153/1747=13, 3579/4093=7 H LEU 96 - HG3 GLN 401 far 5 97 5 - 5.3-9.4 HE22 GLN 59 - HG3 GLN 401 far 2 97 3 - 5.4-11.7 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 7.6-11.4 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 8.1-11.2 HE22 GLN 107 - HG3 GLN 401 far 0 71 0 - 8.6-13.4 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.40: H ILE 100 + HG3 GLN 101 OK 40 100 40 100 3.1-6.7 231/4.9=71, 234/4092=58, 3532/3.0=54, 6.2/4089=45...(17) H ARG 103 - HG3 GLN 101 far 15 100 15 - 4.3-7.0 H ILE 100 - HG3 GLN 401 far 0 100 0 - 5.9-10.4 H ARG 103 - HG3 GLN 401 far 0 100 0 - 9.0-11.6 QE PHE 47 - HG3 GLN 101 far 0 97 0 - 9.3-12.3 Violated in 12 structures by 0.90 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.6 3.5=100 H ALA 95 - HG3 GLN 101 far 2 97 3 - 4.1-7.0 H LEU 122 - HG3 GLN 401 far 0 83 0 - 4.6-8.6 HE21 GLN 101 - HG3 GLN 401 far 0 100 0 - 5.2-9.6 H GLY 57 - HG3 GLN 401 far 0 98 0 - 6.1-12.9 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 6.4-11.0 H ALA 95 - HG3 GLN 401 far 0 97 0 - 6.6-9.5 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 7.2-11.2 HE21 GLN 64 - HG3 GLN 101 far 0 65 0 - 7.3-15.0 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.0-11.9 H GLY 57 - HG3 GLN 101 far 0 98 0 - 9.6-13.3 Violated in 4 structures by 0.02 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.95: H ALA 102 + HG3 GLN 101 OK 95 100 95 100 2.4-4.5 1214/3.0=85, 3.6/4089=72, 3533/3.0=62, 5.5=60...(17) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.4-10.1 H ALA 102 - HG3 GLN 401 far 0 100 0 - 8.9-12.7 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.83 A increased from 4.07 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.4-4.6 4.9=98, 2.9/4089=85, 1135/3.0=84, 4109/1.8=81...(21) H ALA 116 - HG3 GLN 401 far 0 100 0 - 5.6-9.6 H ALA 116 - HG3 GLN 101 far 0 100 0 - 6.0-10.9 H GLN 59 - HG3 GLN 401 far 0 96 0 - 6.3-9.7 H GLN 101 - HG3 GLN 401 far 0 100 0 - 6.6-10.6 H GLN 59 - HG3 GLN 101 far 0 96 0 - 8.4-12.0 H GLY 127 - HG3 GLN 401 far 0 96 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 7 assignments used, quality = 0.92: HE22 GLN 101 + HG2 GLN 101 OK 77 99 78 100 2.1-3.9 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.4 2.3=100 HE22 GLN 105 - HG2 GLN 101 far 14 97 15 - 3.1-7.8 HE22 GLN 101 - HG2 GLN 401 far 0 99 0 - 4.5-9.9 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 5.2-8.4 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 8.3-12.1 HE22 GLN 105 - HG2 GLN 401 far 0 97 0 - 9.2-15.3 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 19 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.5 3.5=100 H ALA 95 - HG2 GLN 101 far 7 97 8 - 3.6-7.1 H LEU 122 - QG GLN 405 far 3 52 5 - 3.6-8.5 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 4.9-7.7 HE21 GLN 101 - HG2 GLN 401 far 0 100 0 - 5.0-9.9 H LEU 122 - HG2 GLN 401 far 0 83 0 - 5.2-9.1 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 5.4-10.6 H ALA 95 - HG2 GLN 401 far 0 97 0 - 5.5-9.7 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 6.0-11.2 HE21 GLN 64 - HG2 GLN 101 far 0 65 0 - 6.0-13.3 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 6.7-12.7 H GLY 57 - HG2 GLN 401 far 0 98 0 - 7.2-11.7 H ALA 95 - QG GLN 105 far 0 65 0 - 7.4-11.2 HE21 GLN 101 - QG GLN 405 far 0 70 0 - 7.6-12.6 HE21 GLN 59 - QG GLN 105 far 0 68 0 - 8.2-13.1 H LEU 122 - HG2 GLN 101 far 0 83 0 - 8.3-12.4 H GLY 57 - HG2 GLN 101 far 0 98 0 - 8.8-13.1 H LEU 122 - QG GLN 105 far 0 52 0 - 9.2-11.5 H ALA 95 - QG GLN 405 far 0 65 0 - 9.4-12.7 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): 2 out of 6 assignments used, quality = 0.94: H ALA 102 + HG2 GLN 101 OK 82 100 83 100 2.0-4.6 1214/3.0=85, 4104/1.8=78, 4.4/437=68, 5.5=59...(13) H GLY 106 + QG GLN 105 OK 63 63 100 100 2.1-4.6 4.7=96, 3.6/460=56, 2.5/3606=53, 4.6/1215=49...(8) H ALA 102 - QG GLN 105 far 7 70 10 - 4.3-6.8 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.9-10.2 H ALA 102 - HG2 GLN 401 far 0 100 0 - 8.8-12.9 H GLY 106 - QG GLN 405 far 0 63 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.77 A increased from 3.81 A): 1 out of 13 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 1.7-4.6 4.9=94, 1135/3.0=83, 4105/1.8=78, 4.0/437=78...(20) H ALA 116 - HG2 GLN 401 far 2 100 3 - 4.9-9.7 H ALA 116 - QG GLN 405 far 0 70 0 - 6.1-8.4 H GLN 101 - HG2 GLN 401 far 0 100 0 - 6.1-10.5 H GLN 101 - QG GLN 105 far 0 70 0 - 6.2-8.5 H ALA 116 - HG2 GLN 101 far 0 100 0 - 6.2-9.5 H GLY 127 - QG GLN 405 far 0 63 0 - 6.3-17.8 H GLN 59 - HG2 GLN 401 far 0 96 0 - 6.3-9.2 H ALA 116 - QG GLN 105 far 0 70 0 - 6.8-10.4 H GLN 59 - HG2 GLN 101 far 0 96 0 - 7.8-11.7 H GLN 101 - QG GLN 405 far 0 70 0 - 8.4-13.1 H GLN 59 - QG GLN 405 far 0 63 0 - 9.2-12.0 H LEU 89 - QG GLN 105 far 0 69 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2 from c13ar.peaks (7.24, 7.24, 132.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 47 + QD PHE 47 OK 100 100 - 100 Peak 3 from c13ar.peaks (7.37, 7.37, 131.27 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 47 + QE PHE 47 OK 100 100 - 100 Peak 4 from c13ar.peaks (7.29, 7.29, 130.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 50 + QE PHE 50 OK 100 100 - 100 Peak 5 from c13ar.peaks (7.02, 7.02, 132.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 50 + QD PHE 50 OK 100 100 - 100 Peak 6 from c13ar.peaks (6.82, 6.82, 132.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD TYR 52 + QD TYR 52 OK 100 100 - 100 Peak 7 from c13ar.peaks (6.92, 6.92, 131.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PHE 92 + QD PHE 92 OK 100 100 - 100 Peak 8 from c13ar.peaks (7.05, 7.05, 131.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE PHE 92 + QE PHE 92 OK 100 100 - 100 Peak 9 from c13ar.peaks (7.18, 7.18, 129.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 47 + HZ PHE 47 OK 100 100 - 100 Peak 10 from c13ar.peaks (6.89, 6.89, 128.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ PHE 92 + HZ PHE 92 OK 100 100 - 100 Peak 11 from c13ar.peaks (7.18, 7.18, 126.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 Peak 12 from c13ar.peaks (7.40, 7.40, 125.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HH2 TRP 72 + HH2 TRP 72 OK 100 100 - 100 Peak 13 from c13ar.peaks (7.10, 7.10, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ3 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 Peak 14 from c13ar.peaks (7.04, 7.04, 120.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 HIS 51 + HD2 HIS 51 OK 100 100 - 100 Peak 15 from c13ar.peaks (6.54, 6.54, 118.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE TYR 52 + QE TYR 52 OK 100 100 - 100 Peak 16 from c13ar.peaks (7.36, 7.36, 113.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HZ2 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 Peak 17 from c13ar.peaks (8.16, 8.16, 137.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 HIS 51 + HE1 HIS 51 OK 100 100 - 100 Peak 18 from c13ar.peaks (7.11, 7.11, 120.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 TRP 72 + HE3 TRP 72 OK 100 100 - 100 Peak 39 from c13ar.peaks (6.55, 6.82, 132.56 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 QE TYR 52 - QD TYR 352 far 2 93 3 - 2.2-6.3 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 4.00 A increased from 3.20 A): 4 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + QD TYR 52 OK 97 100 98 100 1.7-4.1 1.8/241=59, 3423/2.2=40, 3426=38, 4.8/252=36...(16) HA GLU 54 + QD TYR 52 OK 62 97 65 99 3.2-4.9 2183/2.2=68, 2184=53, 101/2191=34, 5.6/61=32...(13) HD3 PRO 58 + QD TYR 52 OK 45 100 45 99 2.9-4.9 3.0/245=65, 3.6/42=47, ~232=38, ~48=32...(19) HD3 PRO 58 + QD TYR 352 OK 35 100 43 82 1.6-5.3 ~48=21, 1.8/41=14, 2161=13, 2160/2.2=13...(16) HD2 PRO 97 - QD TYR 352 far 15 100 15 - 3.7-7.3 HA GLU 54 - QD TYR 352 far 0 97 0 - 4.5-8.6 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 4.7-9.0 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.6-8.2 HD2 PRO 126 - QD TYR 52 far 0 100 0 - 8.8-18.4 HA ARG 48 - QD TYR 52 far 0 93 0 - 8.8-10.9 HA GLU 113 - QD TYR 352 far 0 78 0 - 9.4-12.1 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.6-13.0 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.28 A increased from 2.92 A): 1 out of 8 assignments used, quality = 0.97: HA TYR 52 + QD TYR 52 OK 97 100 100 97 2.6-3.2 3.7=68, 2073/61=44, 2.9/62=38, 2068/2.2=27...(11) HD2 PRO 58 - QD TYR 352 poor 17 98 33 54 1.7-5.6 48/2.2=23, 1.8/2161=8, ~2173=7, ~2160=6...(10) HA TYR 52 - QD TYR 352 far 5 100 5 - 2.5-6.5 HD2 PRO 58 - QD TYR 52 far 0 98 0 - 3.7-6.0 HA ALA 63 - QD TYR 352 far 0 100 0 - 8.6-10.2 HA ALA 63 - QD TYR 52 far 0 100 0 - 8.7-11.5 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.3-12.1 HA GLN 64 - QD TYR 352 far 0 83 0 - 9.5-11.7 Violated in 1 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 = 0.89: HA PRO 58 + QD TYR 52 OK 89 96 95 98 1.4-3.8 2.3/245=71, 46/2.2=61, ~232=44, ~230=24...(10) HA PRO 58 - QD TYR 352 poor 11 96 28 43 3.2-5.2 ~2173=13, 3.6/2161=11, 3.6/41=9, ~2168=8...(7) Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: HB THR 56 - QD TYR 52 far 7 73 10 - 3.1-6.1 HA THR 56 - QD TYR 352 poor 6 95 23 29 2.7-4.7 3.2/248=13, ~1769=7, ~236=7, 7.1/2161=4 HB THR 56 - QD TYR 352 far 6 73 8 - 1.7-6.0 HA THR 56 - QD TYR 52 far 0 95 0 - 4.1-7.8 HA ALA 55 - QD TYR 52 far 0 95 0 - 4.5-8.1 HA ALA 55 - QD TYR 352 far 0 95 0 - 4.8-7.7 HA ALA 117 - QD TYR 52 far 0 71 0 - 8.0-11.7 HA ALA 117 - QD TYR 352 far 0 71 0 - 8.7-10.9 Violated in 3 structures by 0.03 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 4.17 A increased from 3.34 A): 1 out of 3 assignments used, quality = 0.89: HA PRO 58 + QE TYR 52 OK 89 99 90 100 0.9-4.5 2.3/232=85, 42/2.2=68, ~245=48, 2.3/230=42...(11) HA PRO 58 - QE TYR 352 far 10 99 10 - 3.5-6.1 HA GLU 125 - QE TYR 52 far 0 65 0 - 8.4-16.2 Violated in 2 structures by 0.02 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 8 assignments used, quality = 0.00: HA ALA 55 + QE TYR 352 far 14 95 15 - 2.9-8.1 HA THR 56 + QE TYR 352 far 7 95 8 - 3.4-5.8 HB THR 56 + QE TYR 352 far 6 73 8 - 2.1-7.4 HA ALA 55 + QE TYR 52 far 2 95 3 - 3.9-7.7 HB THR 56 + QE TYR 52 far 0 73 0 - 4.4-7.1 HA THR 56 + QE TYR 52 far 0 95 0 - 5.2-8.2 HA ALA 117 + QE TYR 352 far 0 71 0 - 7.0-10.1 HA ALA 117 + QE TYR 52 far 0 71 0 - 7.3-10.7 Violated in 10 structures by 0.15 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.55: HD2 PRO 58 + QE TYR 52 OK 39 92 45 95 1.5-4.7 3.0/232=56, 3.6/46=37, ~245=25, 3.0/230=25...(14) HD2 PRO 58 + QE TYR 352 OK 26 92 43 67 1.0-5.3 1760/8189=14, 3.0/2173=11, 41/2.2=10, 1.8/49=10...(14) HA TYR 52 - QE TYR 352 far 2 100 3 - 3.6-8.1 HA TYR 52 - QE TYR 52 far 0 100 0 - 4.6-5.3 HA ALA 102 - QE TYR 352 far 0 68 0 - 9.1-12.8 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.8-11.4 Violated in 2 structures by 0.05 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 4 out of 13 assignments used, quality = 0.98: HD2 PRO 97 + QE TYR 52 OK 89 99 98 92 1.4-3.0 1.8/228=29, 2.3/231=24, ~241=22, 3426/2.2=21...(15) HA GLU 54 + QE TYR 52 OK 63 99 73 88 1.5-4.1 2183=46, 101/2190=31, 2184/2.2=24, 2.5/2193=17...(11) HD3 PRO 58 + QE TYR 52 OK 46 97 50 94 1.8-4.5 3.0/232=43, 1.8/48=34, 3.6/46=28, 1758/238=21...(17) HD3 PRO 58 + QE TYR 352 OK 28 97 40 72 1.1-5.2 1.8/48=22, 1758/8189=20, 2731/8114=9, 2156/3974=8...(17) HD3 PRO 98 - QE TYR 352 far 15 97 15 - 2.4-7.0 HD2 PRO 97 - QE TYR 352 poor 14 99 25 56 2.5-6.3 2731/8114=20, 4.8/8182=19, 6.4/8176=11, 1.8/228=9...(9) HA GLU 54 - QE TYR 352 far 0 99 0 - 3.4-8.4 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 5.6-7.7 HA VAL 104 - QE TYR 52 far 0 63 0 - 8.0-12.0 HD2 PRO 126 - QE TYR 52 far 0 100 0 - 8.7-17.6 HA GLU 113 - QE TYR 352 far 0 65 0 - 9.1-12.6 HA GLU 113 - QE TYR 52 far 0 65 0 - 9.4-13.3 QA GLY 128 - QE TYR 52 far 0 95 0 - 9.5-17.8 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 2 assignments used, quality = 0.00: HA TRP 72 + HD1 TRP 72 far 0 85 0 - 3.7-5.0 HA TRP 72 + HD1 TRP 372 far 0 85 0 - 8.3-10.4 Violated in 20 structures by 1.35 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 1 out of 1 assignment used, quality = 0.27: HA PRO 40 + HD1 TRP 72 OK 27 99 35 79 2.8-5.0 2.2/1567=44, 1631/223=43, 5.3/52=19, 10/3.9=10 Violated in 17 structures by 0.30 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 5.41 A increased from 4.56 A): 1 out of 6 assignments used, quality = 0.96: HA GLU 41 + HD1 TRP 72 OK 96 99 98 99 1.8-5.3 160/54=79, 5.3/51=64, 5.1/1567=57, 650/648=50...(6) HA LEU 87 - HD1 TRP 72 far 13 76 18 - 4.0-7.7 HB2 SER 79 - HD1 TRP 72 far 0 65 0 - 6.8-14.9 HA SER 79 - HD1 TRP 72 far 0 65 0 - 8.1-14.8 HA GLU 41 - HD1 TRP 372 far 0 99 0 - 8.6-14.1 HA LEU 87 - HD1 TRP 372 far 0 76 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 7 assignments used, quality = 0.00: HA ALA 43 + HD1 TRP 72 far 15 100 15 - 4.0-7.9 HA LEU 68 + HD1 TRP 72 far 4 73 5 - 4.1-9.9 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 5.0-8.9 HA LEU 68 + HD1 TRP 372 far 0 73 0 - 5.1-10.3 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 6.1-9.2 HA GLU 90 + HD1 TRP 72 far 0 99 0 - 7.6-13.0 HA ALA 43 + HD1 TRP 372 far 0 100 0 - 9.4-14.0 Violated in 9 structures by 0.29 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.30: H ARG 44 + HD1 TRP 72 OK 30 87 35 98 1.8-6.6 3.6/223=68, 647=58, 3.8/226=50, 160/52=35...(9) H ARG 44 - HD1 TRP 372 far 0 87 0 - 6.9-12.8 Violated in 6 structures by 0.60 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 2 100 3 - 2.2-6.3 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 4 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 0 81 0 - 5.1-6.7 H ILE 100 + QE TYR 352 far 0 81 0 - 6.5-8.8 H ARG 103 + QE TYR 52 far 0 90 0 - 7.6-10.1 H ARG 103 + QE TYR 352 far 0 90 0 - 9.1-11.9 Violated in 20 structures by 1.93 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 8 assignments used, quality = 0.00: H GLY 94 + QE TYR 352 far 0 60 0 - 6.0-8.8 H GLY 94 + QE TYR 52 far 0 60 0 - 6.6-9.1 H ALA 117 + QE TYR 52 far 0 93 0 - 7.3-10.8 H ALA 117 + QE TYR 352 far 0 93 0 - 7.5-11.0 H HIS 51 + QE TYR 352 far 0 81 0 - 7.7-11.6 H ALA 63 + QE TYR 52 far 0 87 0 - 7.7-11.1 H HIS 51 + QE TYR 52 far 0 81 0 - 8.1-8.8 H ALA 63 + QE TYR 352 far 0 87 0 - 8.8-10.4 Violated in 20 structures by 2.28 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HE21 GLN 101 - QE TYR 352 poor 9 63 38 38 2.8-8.0 1202/8182=16, 3978/8189=9, 3978/3974=5, 1202/3346=5...(6) HE21 GLN 101 - QE TYR 52 far 0 63 0 - 5.0-7.7 HE21 GLN 64 - QE TYR 352 far 0 100 0 - 6.3-10.6 HE21 GLN 64 - QE TYR 52 far 0 100 0 - 7.3-10.8 H LEU 122 - QE TYR 52 far 0 100 0 - 7.6-11.3 Violated in 20 structures by 1.69 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 5.04 A increased from 4.04 A): 2 out of 4 assignments used, quality = 0.95: H GLU 54 + QE TYR 52 OK 87 87 100 100 2.8-4.4 3.0/2183=85, 4.4/2190=63, 3.3/2193=57, ~2184=47...(12) H GLU 53 + QE TYR 52 OK 59 99 60 100 3.8-5.1 61/2.2=98, 2073/2068=64, 2093/2087=55, 5.6/2183=50...(11) H GLU 53 - QE TYR 352 far 7 99 8 - 2.4-9.5 H GLU 54 - QE TYR 352 far 7 87 8 - 3.9-9.6 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 2 assignments used, quality = 0.00: QE PHE 50 + QD TYR 52 far 14 93 15 - 3.1-5.8 QE PHE 50 + QD TYR 352 far 0 93 0 - 4.6-8.8 Violated in 17 structures by 1.17 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.61: H GLU 53 + QD TYR 52 OK 61 99 65 95 2.1-3.3 150=51, 2073/3.7=48, 4.6/62=30, 2093/2088=21...(10) H GLU 54 - QD TYR 52 far 15 87 18 - 2.6-4.6 H GLU 53 - QD TYR 352 far 7 99 8 - 1.8-8.0 H GLU 54 - QD TYR 352 far 0 87 0 - 4.7-9.4 Violated in 15 structures by 0.47 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 = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 100 3.3-4.2 149=81, 791/2.1=80, 2.9/41=66, 4.6/61=48...(9) H TYR 52 - QD TYR 352 far 0 89 0 - 4.5-7.7 Violated in 2 structures by 0.01 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.49: H THR 56 + QD TYR 52 OK 49 99 55 89 1.7-5.7 818/248=36, 2186/2184=34, 2091/2088=31, 815/6.5=26...(8) H THR 56 - QD TYR 352 far 7 99 8 - 1.6-6.4 H HIS 51 - QD TYR 52 far 0 100 0 - 6.0-6.8 H ALA 63 - QD TYR 52 far 0 100 0 - 6.2-9.1 H HIS 51 - QD TYR 352 far 0 100 0 - 6.3-9.7 H ALA 63 - QD TYR 352 far 0 100 0 - 6.8-8.4 Violated in 16 structures by 0.70 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 1 out of 6 assignments used, quality = 0.28: HA GLU 53 + HE1 HIS 51 OK 28 78 40 88 2.4-5.6 3.3/258=65, 3.0/260=60, 8.8/257=12 HA THR 56 - HE1 HIS 351 far 17 100 18 - 2.6-9.7 HA ALA 55 - HE1 HIS 351 far 4 73 5 - 4.6-11.8 HA GLU 53 - HE1 HIS 351 far 0 78 0 - 5.1-11.5 HA THR 56 - HE1 HIS 51 far 0 100 0 - 6.5-10.2 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 7.5-10.3 Violated in 20 structures by 1.22 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 - 8.8-13.5 Violated in 20 structures by 8.87 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 8 assignments used, quality = 0.00: HA GLU 53 + HD2 HIS 51 far 15 100 15 - 3.1-6.2 HA THR 56 + HD2 HIS 351 far 9 90 10 - 1.8-9.5 HA GLU 53 + HD2 HIS 351 far 2 100 3 - 4.0-13.3 HA THR 56 + HD2 HIS 51 far 0 90 0 - 4.4-10.1 HA GLU 60 + HD2 HIS 351 far 0 93 0 - 5.0-8.6 HA2 GLY 57 + HD2 HIS 351 far 0 60 0 - 5.5-11.3 HA GLU 60 + HD2 HIS 51 far 0 93 0 - 6.6-10.7 HA2 GLY 57 + HD2 HIS 51 far 0 60 0 - 7.7-9.8 Violated in 12 structures by 0.33 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 5.08 A increased from 4.28 A): 1 out of 7 assignments used, quality = 0.52: HA TYR 52 + HD2 HIS 51 OK 52 63 95 87 3.4-4.8 2084/2089=40, 2.9/152=36, 6.3/320=34, 7.5=30...(7) HA PHE 50 - HD2 HIS 51 far 17 96 18 - 2.7-7.3 HA TYR 52 - HD2 HIS 351 far 6 63 10 - 4.2-9.6 HA PHE 50 - HD2 HIS 351 far 0 96 0 - 6.4-12.3 HA GLN 64 - HD2 HIS 351 far 0 98 0 - 8.2-12.2 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 8.3-11.7 HA ALA 63 - HD2 HIS 351 far 0 63 0 - 9.6-14.1 Violated in 5 structures by 0.07 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 50 - QE PHE 350 far 7 99 8 - 2.3-7.8 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.1-7.5 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 4.3-6.8 QE PHE 92 - QE PHE 350 far 0 89 0 - 4.5-9.3 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 4.9-11.1 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 4 assignments used, quality = 0.92: HA ALA 61 + QE PHE 50 OK 92 100 93 99 1.7-2.9 2.1/266=75, 2258=69, ~277=38, 3.6/78=31...(11) HB THR 56 - QE PHE 50 far 0 65 0 - 4.4-7.1 HA ALA 61 - QE PHE 350 far 0 100 0 - 4.4-6.2 HB THR 56 - QE PHE 350 far 0 65 0 - 5.8-8.4 Violated in 3 structures by 0.13 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.27: HA TYR 52 + QE PHE 50 OK 27 78 40 85 2.1-4.7 2.5/262=44, 2071=27, 3.6/797=26, 1717/8164=19...(8) HA GLN 64 - QE PHE 50 poor 20 100 20 - 3.2-6.9 HA ALA 63 - QE PHE 50 far 4 78 5 - 3.4-7.8 HA PHE 50 - QE PHE 350 far 0 87 0 - 4.0-10.7 HA PHE 50 - QE PHE 50 far 0 87 0 - 4.2-4.7 HA TYR 52 - QE PHE 350 far 0 78 0 - 4.4-8.4 HA ALA 63 - QE PHE 350 far 0 78 0 - 4.9-7.0 HA GLN 64 - QE PHE 350 far 0 100 0 - 6.1-7.9 HA ALA 102 - QE PHE 50 far 0 98 0 - 9.7-16.1 Violated in 14 structures by 0.67 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 QE PHE 50 - QD PHE 350 far 5 98 5 - 2.3-7.8 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 99 1.1-2.9 142=66, 796/81=65, 781/2.5=50, 786/275=26...(13) H ALA 63 - QD PHE 50 far 7 90 8 - 3.0-6.6 H ALA 63 - QD PHE 350 lone 5 90 38 14 1.8-5.6 2406/2403=3, 4.6/80=3, 2018/2.5=3, 178/869=3...(6) H HIS 51 - QD PHE 350 far 0 95 0 - 4.8-8.0 H THR 56 - QD PHE 50 far 0 100 0 - 7.8-10.0 H THR 56 - QD PHE 350 far 0 100 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 2 out of 9 assignments used, quality = 0.82: H HIS 51 + QE PHE 50 OK 77 81 98 98 2.8-4.2 142/2.2=53, 781/4.4=38, 796/5.6=34, 6.3/72=31...(13) H ALA 63 + QE PHE 50 OK 23 87 30 87 1.3-5.9 4.6/78=39, 6.2/266=33, 6.6/264=27, 7.0/71=24...(8) H GLY 94 - QE PHE 50 far 5 60 8 - 4.1-9.2 H HIS 51 - QE PHE 350 far 4 81 5 - 2.8-9.5 H ALA 63 - QE PHE 350 lone 2 87 28 7 2.9-5.5 2406/272=2, 2018/4.4=2, 2024/4.4=1 H GLY 94 - QE PHE 350 far 0 60 0 - 5.6-9.9 H GLU 90 - QE PHE 350 far 0 100 0 - 7.9-12.8 H GLU 90 - QE PHE 50 far 0 100 0 - 8.6-11.5 H ALA 117 - QE PHE 50 far 0 93 0 - 9.2-10.5 Violated in 3 structures by 0.03 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: H GLN 59 + QE PHE 350 far 9 90 10 - 4.2-7.0 H GLN 59 + QE PHE 50 far 0 90 0 - 5.5-6.3 H LEU 68 + QE PHE 50 far 0 99 0 - 6.8-9.3 H GLN 101 + QE PHE 50 far 0 98 0 - 8.1-13.3 H ALA 116 + QE PHE 50 far 0 100 0 - 8.6-10.4 H LEU 89 + QE PHE 50 far 0 100 0 - 9.0-11.1 H LEU 89 + QE PHE 350 far 0 100 0 - 9.5-14.1 H LEU 68 + QE PHE 350 far 0 99 0 - 9.7-12.6 H ALA 116 + QE PHE 350 far 0 100 0 - 9.9-12.2 Violated in 17 structures by 0.62 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.93 A increased from 4.64 A): 1 out of 4 assignments used, quality = 0.63: H LEU 62 + QE PHE 50 OK 63 71 90 99 3.2-4.9 3.6/266=85, 3.6/71=80, 887/271=31, 6.9/8131=18...(7) H LEU 62 - QE PHE 350 poor 16 71 23 - 3.4-6.4 H LEU 45 - QE PHE 50 far 0 90 0 - 8.1-13.3 H ALA 102 - QE PHE 50 far 0 95 0 - 8.8-14.8 Violated in 5 structures by 0.17 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 4 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 6 76 8 - 4.5-7.3 H ARG 48 + QD PHE 350 far 0 76 0 - 6.8-9.0 H ALA 55 + QD PHE 50 far 0 99 0 - 9.3-11.1 H ALA 55 + QD PHE 350 far 0 99 0 - 9.9-12.5 Violated in 19 structures by 1.65 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 5.50 A increased from 4.61 A): 2 out of 8 assignments used, quality = 0.87: H GLN 64 + QD PHE 50 OK 79 87 93 99 1.8-5.5 3.8/275=77, 3.8/276=73, 7.7/284=36, 7.7/2403=35...(8) H LEU 62 + QD PHE 50 OK 36 65 55 99 4.5-6.1 3.6/277=90, 1726/278=49, 887/284=37, 4.5/869=33...(6) H LEU 62 - QD PHE 350 poor 17 65 35 74 3.3-6.8 1726/8165=47, 1726/1722=24, 887/2396=12, 2407/2403=8...(8) H GLN 64 - QD PHE 350 lone 7 87 50 16 2.6-5.2 2407/2403=6, 2399/2396=5, 4.6/75=4, ~82=1 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.9-8.4 H LEU 93 - QD PHE 50 far 0 95 0 - 7.4-9.1 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 8.4-12.0 H LEU 93 - QD PHE 350 far 0 95 0 - 9.2-12.2 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 5 assignments used, quality = 0.84: HA PHE 50 + QD PHE 50 OK 84 100 90 94 2.1-2.9 3.7=59, 796/75=36, 2035/2403=20, ~772=19...(12) HA GLN 64 - QD PHE 50 far 0 83 0 - 3.7-6.1 HA GLN 64 - QD PHE 350 far 0 83 0 - 3.8-5.9 HA PHE 50 - QD PHE 350 far 0 100 0 - 5.0-8.7 HA PRO 98 - QD PHE 50 far 0 81 0 - 10.0-12.8 Violated in 8 structures by 0.11 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 350 far 0 100 0 - 4.3-6.7 HA GLN 91 + QD PHE 50 far 0 96 0 - 6.1-8.8 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.1-8.1 HA GLN 91 + QD PHE 350 far 0 96 0 - 6.7-9.3 HA GLN 59 + QD PHE 50 far 0 100 0 - 6.9-8.1 HA LEU 89 + QD PHE 50 far 0 78 0 - 8.4-10.7 HA PRO 112 + QD PHE 50 far 0 78 0 - 8.9-11.4 HA ARG 46 + QD PHE 350 far 0 76 0 - 9.5-12.0 Violated in 20 structures by 1.26 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: HA PHE 92 - QE PHE 50 far 12 96 13 - 3.6-7.1 HA GLN 91 - QE PHE 50 far 5 97 5 - 4.7-10.3 HA GLN 59 - QE PHE 350 lone 4 71 30 18 2.5-5.6 1604/1667=8, 5.4/8131=6, 5.7/265=4 HA GLN 59 - QE PHE 50 far 0 71 0 - 4.9-6.1 HA PHE 92 - QE PHE 350 far 0 96 0 - 5.6-10.1 HA GLN 91 - QE PHE 350 far 0 97 0 - 6.3-10.0 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.0-10.2 HA PRO 112 - QE PHE 50 far 0 100 0 - 8.0-10.1 HA ARG 46 - QE PHE 350 far 0 100 0 - 9.1-14.2 Violated in 8 structures by 0.09 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.50: H GLN 91 + HZ PHE 47 OK 50 100 50 100 2.2-4.6 1150=87, 3.0/87=65, 3.3/288=57, 3155/88=51...(11) H GLN 91 - HZ PHE 347 far 0 100 0 - 6.5-9.8 Violated in 1 structures by 0.01 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 + HZ PHE 47 far 0 96 0 - 5.1-6.4 H CYS 69 + HZ PHE 347 far 0 96 0 - 6.3-8.8 H GLU 60 + HZ PHE 347 far 0 100 0 - 8.6-10.6 Violated in 20 structures by 1.35 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 9 assignments used, quality = 0.46: HA GLN 91 + HZ PHE 47 OK 46 100 48 97 3.5-4.9 2.5/288=65, 3.0/85=63, 3.9/295=46, ~98=38...(6) HA PHE 92 - HZ PHE 47 far 0 73 0 - 5.8-7.3 HA GLN 91 - HZ PHE 347 far 0 100 0 - 6.0-9.4 HA GLN 59 - HZ PHE 347 far 0 95 0 - 7.1-8.8 HA PHE 92 - HZ PHE 347 far 0 73 0 - 7.3-8.8 HA ARG 46 - HZ PHE 47 far 0 96 0 - 7.5-8.9 HA PRO 112 - HZ PHE 47 far 0 97 0 - 9.1-11.4 HA GLN 59 - HZ PHE 47 far 0 95 0 - 9.5-11.7 HA PRO 112 - HZ PHE 347 far 0 97 0 - 10.0-12.2 Violated in 4 structures by 0.04 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.49: HA VAL 88 + HZ PHE 47 OK 49 96 55 94 2.7-3.7 3153=56, 95/2.2=51, 3.0/321=35, 3155/85=22...(9) HA VAL 88 - HZ PHE 347 far 0 96 0 - 5.2-7.7 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 6.9-9.4 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 8.9-12.1 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.2-10.1 Violated in 6 structures by 0.04 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 8 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 H GLU 67 - HZ PHE 347 far 0 99 0 - 3.3-5.3 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 3.8-8.1 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 4.6-6.8 H GLU 67 - HZ PHE 47 far 0 99 0 - 5.6-8.2 QE PHE 47 - HZ PHE 347 far 0 96 0 - 5.7-7.4 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 8.0-11.1 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 5.35 A increased from 4.28 A): 1 out of 5 assignments used, quality = 1.00: H CYS 69 + QE PHE 47 OK 100 100 100 100 3.3-5.1 200/2.2=94, 986/311=69, 4.1/2524=51, 2552/312=36...(10) H CYS 69 - QE PHE 347 lone 1 100 25 6 4.9-7.9 8.0/2437=5 H GLU 60 - QE PHE 347 far 0 92 0 - 8.0-9.9 H GLU 60 - QE PHE 47 far 0 92 0 - 9.6-10.6 H GLY 39 - QE PHE 47 far 0 92 0 - 9.9-13.1 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 3 assignments used, quality = 0.00: HA ALA 61 + QE PHE 47 far 2 99 3 - 4.8-6.2 HA ALA 61 + QE PHE 347 far 0 99 0 - 5.6-7.4 HB2 SER 111 + QE PHE 47 far 0 93 0 - 9.5-13.7 Violated in 20 structures by 1.66 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 3 out of 8 assignments used, quality = 0.79: HA LEU 65 + QE PHE 47 OK 58 63 93 99 1.5-3.2 102/2.2=74, 3.7/317=60, 3.0/315=56, 4.0/2397=36...(10) HA GLN 91 + QE PHE 47 OK 36 73 50 98 2.8-4.2 3.0/98=56, 2.5/314=47, 3.6/425=38, ~1150=37...(9) HA LEU 65 + QE PHE 347 OK 22 63 48 72 2.8-6.6 5.8/2342=23, 4.0/2397=13, 4.0/2405=12, 3.0/315=10...(14) HA GLN 91 - QE PHE 347 far 0 73 0 - 5.5-8.6 HA LEU 89 - QE PHE 47 far 0 97 0 - 5.7-7.9 HA GLN 59 - QE PHE 347 far 0 97 0 - 7.0-8.6 HA LEU 89 - QE PHE 347 far 0 97 0 - 8.0-10.5 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.79: HA VAL 88 + QE PHE 47 OK 79 96 83 100 1.5-3.9 3154=87, 88/2.2=82, 3.2/316=43, ~321=30...(11) HA VAL 88 - QE PHE 347 far 0 96 0 - 4.8-7.6 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 5.1-7.5 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 8.0-10.8 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.61 A increased from 4.09 A): 2 out of 5 assignments used, quality = 0.97: H CYS 69 + QD PHE 47 OK 94 97 98 100 1.6-4.3 200=87, 4.1/301=61, 194/97=56, 91/2.2=56...(10) H LEU 65 + QD PHE 47 OK 42 60 70 99 3.7-4.8 3.0/102=74, 4.7/304=53, 4.8/305=52, 4.0/302=48...(8) H LEU 65 - QD PHE 347 poor 14 60 45 50 2.8-6.0 6.9/307=17, 6.1/307=14, 3.0/2386=9, 4.7/2398=8...(6) H CYS 69 - QD PHE 347 far 0 97 0 - 5.3-8.2 H GLU 60 - QD PHE 347 far 0 81 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.24: H ARG 70 + QD PHE 47 OK 24 100 25 95 3.9-6.5 194/200=55, 2551/2547=46, 2544/2542=36, 7.0/301=28...(7) H ARG 70 - QD PHE 347 far 0 100 0 - 7.2-9.2 H LEU 73 - QD PHE 47 far 0 60 0 - 8.1-10.0 H GLU 41 - QD PHE 47 far 0 100 0 - 8.7-10.0 Violated in 20 structures by 2.70 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.30: H GLN 91 + QE PHE 47 OK 30 63 48 99 2.9-5.0 1150/2.2=51, 3.3/314=46, ~87=43, 4.0/3205=39...(14) H ARG 70 - QE PHE 47 far 14 90 15 - 4.3-6.1 H GLN 91 - QE PHE 347 far 0 63 0 - 6.1-9.2 H GLU 41 - QE PHE 47 far 0 89 0 - 7.0-8.6 H ARG 70 - QE PHE 347 far 0 90 0 - 7.1-8.9 Violated in 7 structures by 0.05 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 9 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 H GLU 67 - QD PHE 47 far 6 85 8 - 2.0-5.4 H GLU 67 - QD PHE 347 lone 3 85 33 12 2.2-4.6 4.5/307=11 QE PHE 47 - QD PHE 347 far 0 100 0 - 3.7-5.4 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.7-8.0 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 5.8-8.1 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 6.2-9.2 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 7.2-9.4 H TRP 72 - QD PHE 47 far 0 76 0 - 7.4-8.9 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 3 assignments used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 47 - QE PHE 347 far 0 100 0 - 3.7-5.4 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 9.5-12.0 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 4 assignments used, quality = 0.97: HA PHE 47 + QD PHE 47 OK 97 98 100 99 2.3-3.3 3.7=86, 3.0/131=42, 1975/306=33, ~674=25...(11) HA PHE 47 - QD PHE 347 far 0 98 0 - 6.0-8.5 HA GLU 41 - QD PHE 47 far 0 63 0 - 6.4-7.7 HA GLU 41 - QD PHE 347 far 0 63 0 - 8.0-12.0 Violated in 3 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 1.0-3.2 3.7/305=56, 4.0/304=49, 2386=48, 3.0/302=44...(13) HA LEU 65 - QD PHE 347 far 13 76 18 - 3.6-7.9 HA GLN 91 - QD PHE 47 far 6 60 10 - 3.5-6.4 HA GLN 91 - QD PHE 347 far 0 60 0 - 6.0-9.9 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.4-9.5 HA GLN 59 - QD PHE 347 far 0 92 0 - 8.3-9.8 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 13 assignments used, quality = 0.53: HA LEU 45 + QD PHE 47 OK 37 90 50 82 2.8-4.0 1958/4.3=39, 673/131=37, 7.5/1837=16, 8.4/101=13...(9) HA ARG 66 + QD PHE 47 OK 25 81 33 94 3.1-5.9 5.4/102=36, 6.3/304=28, 6.3/2404=26, 6.1/302=25...(14) HA ARG 66 - QD PHE 347 far 2 81 3 - 4.5-6.7 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 4.9-8.0 HA LEU 62 - QD PHE 347 far 0 100 0 - 5.2-9.4 HA LEU 62 - QD PHE 47 far 0 100 0 - 5.4-7.7 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 6.4-9.4 HA LEU 45 - QD PHE 347 far 0 90 0 - 7.6-11.1 HA LEU 84 - QD PHE 47 far 0 90 0 - 7.8-11.2 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 8.3-11.4 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 8.5-11.8 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.2-10.7 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 9.3-12.9 Violated in 0 structures by 0.00 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H GLN 91 + HD1 TRP 72 far 0 100 0 - 7.8-12.6 Violated in 20 structures by 5.67 A. 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 5 100 5 - 2.3-6.1 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 4 out of 7 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.5-2.9 444/2.4=81, 4.6=77, 767/149=68, 2.9/1864=52...(26) H LEU 62 + QD PHE 92 OK 55 98 58 98 1.5-4.9 187/2.2=43, 3.0/1852=40, 4.4/2308=33, 886/2760=32...(19) H LEU 93 + QD PHE 392 OK 32 100 40 80 3.3-7.6 1173/8215=22, 440=16, 7.9/1149=15, 1173/2308=14...(21) H LEU 62 + QD PHE 392 OK 31 98 33 96 3.3-6.1 882/8145=74, 4.4/8215=53, 887/8289=34, 888/2308=15...(16) H GLN 64 - QD PHE 92 far 0 100 0 - 4.7-8.4 H GLN 64 - QD PHE 392 far 0 100 0 - 6.2-8.9 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 16 assignments used, quality = 0.72: HA LEU 93 + QD PHE 92 OK 64 65 98 100 2.0-3.9 3.9/149=56, 2.9/440=44, 1864=43, ~444=34...(18) HA LEU 62 + QD PHE 92 OK 24 100 25 97 1.5-5.4 779/2308=40, 1852=38, 8202/2760=34, 2368/2395=32...(17) HA GLU 113 - QD PHE 392 poor 15 85 40 43 1.7-5.4 3836/2308=26, 112/2.2=6, 4.9/152=5, 3842/1656=4...(9) HA3 GLY 94 - QD PHE 392 poor 12 98 43 28 2.7-4.8 112/2.2=8, 2.9/432=8, ~112=5, 3309/440=4...(7) HA2 GLY 94 - QD PHE 392 poor 11 78 50 29 1.7-3.7 2.9/432=8, 112/2.2=6, ~112=6, 5.9/440=4...(8) HD3 PRO 112 - QD PHE 92 far 10 65 15 - 3.3-6.6 HA LEU 93 - QD PHE 392 far 5 65 8 - 3.4-7.8 HA GLU 113 - QD PHE 92 far 4 85 5 - 3.6-6.6 HA LEU 62 - QD PHE 392 far 2 100 3 - 4.0-7.0 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 4.4-6.8 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 4.7-6.5 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 6.3-9.9 HA VAL 104 - QD PHE 92 far 0 87 0 - 6.7-9.8 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.6-10.0 HA LEU 45 - QD PHE 92 far 0 90 0 - 8.8-11.4 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.5-11.8 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 13 assignments used, quality = 0.99: HA PHE 92 + QD PHE 92 OK 94 96 100 98 1.7-2.7 3.7=76, 3230/2395=32, 3.6/440=28, 3.0/129=26...(21) HA PRO 112 + QD PHE 92 OK 86 100 93 93 1.2-3.8 111/2.2=30, 3744/3200=27, 3742/1687=26, 2.3/152=23...(15) HA GLN 59 + QD PHE 392 OK 21 71 48 63 1.7-3.8 1604/8145=14, 2195/8215=13, 111/2.2=10, 2.5/152=6...(19) HA GLN 91 - QD PHE 392 poor 19 97 38 53 1.4-4.9 3.0/1149=32, 3.6/129=9, 685/2.5=5, 385/2.5=5...(11) HA PHE 92 - QD PHE 392 far 12 96 13 - 2.8-5.7 HA GLN 59 - QD PHE 92 far 4 71 5 - 3.3-5.5 HA PRO 112 - QD PHE 392 far 0 100 0 - 4.9-8.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 5.7-8.5 HA GLN 105 - QD PHE 92 far 0 99 0 - 5.7-10.3 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.7-6.6 HB3 SER 111 - QD PHE 392 far 0 95 0 - 7.6-11.2 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.1-10.8 QA GLY 106 - QD PHE 92 far 0 60 0 - 9.1-12.5 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 92 far 0 93 0 - 4.8-7.0 QE TYR 52 + QE PHE 392 far 0 93 0 - 5.6-8.7 Violated in 20 structures by 1.98 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 5.30 A increased from 4.46 A): 2 out of 2 assignments used, quality = 0.91: HA PRO 58 + QE PHE 92 OK 87 87 100 100 2.6-5.3 ~170=74, ~168=63, 2.3/156=60, 2.3/2175=54...(16) HA PRO 58 + QE PHE 392 OK 33 87 40 95 3.9-8.3 1605/8146=62, 3.8/157=31, 2.3/156=27, 2.3/2175=26...(14) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 3 out of 15 assignments used, quality = 0.74: HA PRO 112 + QE PHE 92 OK 59 97 70 87 2.3-5.0 2.3/158=34, 3742/1688=25, 108/2.2=23, 3746/2309=19...(13) HA GLN 59 + QE PHE 92 OK 21 95 28 79 1.4-4.6 2197/162=24, 4.9/156=15, 877/187=15, 4.9/2175=14...(15) HA GLN 59 + QE PHE 392 OK 21 95 33 67 3.1-4.5 2195/8216=15, 1604/8146=13, 2.5/159=7, 5.9/157=7...(17) HA GLN 91 - QE PHE 392 far 12 100 13 - 3.4-6.4 HA PHE 92 - QE PHE 392 poor 12 73 30 57 2.8-4.9 3228/8216=10, 6.1/158=9, 3.0/154=8, 1604/8146=8...(15) HA PHE 92 - QE PHE 92 far 0 73 0 - 4.1-4.9 HB3 SER 111 - QE PHE 92 far 0 71 0 - 5.2-9.0 HA PRO 112 - QE PHE 392 far 0 97 0 - 5.7-8.5 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.7-9.6 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.6-8.6 HB3 SER 111 - QE PHE 392 far 0 71 0 - 8.3-13.1 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.5-9.6 HA GLN 105 - QE PHE 392 far 0 100 0 - 9.1-12.0 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.4-11.6 QA GLY 121 - QE PHE 392 far 0 99 0 - 9.6-13.6 Violated in 1 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.34 A increased from 4.08 A): 4 out of 14 assignments used, quality = 0.85: HA LEU 93 + QE PHE 92 OK 58 65 93 96 2.3-5.1 3.9/164=59, 1864/2.2=44, 3261/165=36, ~440=31...(10) HA GLU 113 + QE PHE 92 OK 41 85 55 89 3.1-5.9 3836/8216=40, 3842/162=36, 4.9/158=25, 5.3/111=22...(10) HA3 GLY 94 + QE PHE 392 OK 23 98 50 47 2.2-3.8 5.9/158=18, 107/2.2=8, 6.2/3290=7, 2.9/130=6...(9) HA LEU 93 + QE PHE 392 OK 22 65 43 80 1.7-6.3 ~171=40, 2.9/158=40, 3.9/3290=13, 2.9/132=9...(11) HA LEU 62 - QE PHE 92 poor 20 100 20 - 2.9-7.0 HA2 GLY 94 - QE PHE 392 poor 19 78 50 49 2.7-3.9 5.9/158=18, 107/2.2=7, 6.2/3290=7, 2.9/130=6...(10) HA GLU 113 - QE PHE 392 poor 16 85 38 52 2.2-7.2 3836/2309=28, 3842/162=12, 107/2.2=9, 3837/2302=7...(8) HD3 PRO 112 - QE PHE 92 far 0 65 0 - 4.7-7.8 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 4.9-7.8 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 5.8-8.1 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.8-8.7 HA LEU 62 - QE PHE 392 far 0 100 0 - 5.9-9.1 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 6.4-10.7 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.6-12.0 Violated in 1 structures by 0.02 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 5 100 5 - 2.0-8.7 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 11 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 7 93 8 - 2.4-4.7 QD PHE 92 - QE PHE 392 far 4 87 5 - 2.3-6.1 HZ PHE 92 - QE PHE 392 far 2 99 3 - 2.0-8.7 HE22 GLN 59 - QE PHE 392 lone 1 93 35 2 1.5-4.3 3.9/159=2 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.1-10.7 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 7.8-12.6 H PHE 50 - QE PHE 92 far 0 100 0 - 9.2-11.6 H PHE 50 - QE PHE 392 far 0 100 0 - 9.4-13.4 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 9.6-12.8 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 92 far 2 93 3 - 4.4-7.7 QE TYR 52 + HZ PHE 392 far 0 93 0 - 5.2-9.7 Violated in 20 structures by 2.18 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 + HZ PHE 92 far 12 99 13 - 2.8-5.8 HA PRO 58 + HZ PHE 392 far 2 99 3 - 4.0-10.0 Violated in 17 structures by 0.50 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 10 assignments used, quality = 0.88: HA ALA 116 + HZ PHE 92 OK 88 97 93 97 1.5-4.0 2.1/176=47, 3892=37, 3893/2.2=27, 2136/168=27...(15) HA GLN 59 - HZ PHE 92 far 12 81 15 - 1.5-5.3 HA ALA 115 - HZ PHE 92 far 0 100 0 - 3.8-7.7 HA GLN 59 - HZ PHE 392 far 0 81 0 - 3.8-6.9 HA ALA 116 - HZ PHE 392 far 0 97 0 - 4.4-8.8 HA LEU 89 - HZ PHE 392 far 0 100 0 - 6.7-12.5 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.0-9.3 HA ALA 115 - HZ PHE 392 far 0 100 0 - 7.5-10.5 QA GLY 106 - HZ PHE 92 far 0 89 0 - 9.6-13.3 HA LEU 65 - HZ PHE 92 far 0 89 0 - 10.0-13.3 Violated in 4 structures by 0.04 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.89: HZ3 TRP 72 + HZ2 TRP 72 OK 89 89 100 100 4.3-4.3 4.3=100 HZ3 TRP 72 - HZ2 TRP 372 poor 8 89 30 29 1.4-7.9 3089/8227=15, 1925/1926=5, 218/1787=3, 213/2538=3...(6) HE3 TRP 72 - HZ2 TRP 372 far 7 100 8 - 3.7-8.7 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.36: HA LEU 87 + HH2 TRP 72 OK 36 96 43 90 1.9-5.5 121/2.5=53, 4.0/3090=34, 3.7/203=30, 250/5.0=26...(9) HA LEU 87 - HH2 TRP 372 far 0 96 0 - 4.8-6.9 Violated in 12 structures by 0.35 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.49: HA LEU 87 + HZ2 TRP 72 OK 49 100 50 99 1.4-3.6 120/2.5=75, 3.7/190=59, 250/2.8=44, ~252=32...(11) HA LEU 87 - HZ2 TRP 372 far 0 100 0 - 5.0-7.1 Violated in 0 structures by 0.00 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 4.24 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.97: HB2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 3.8-4.2 4.2=100 HB2 TRP 72 - HE3 TRP 372 far 0 97 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 4.43 A increased from 3.94 A): 1 out of 2 assignments used, quality = 0.94: HA CYS 69 + HE3 TRP 72 OK 94 98 98 99 2.0-4.7 213/2.5=56, 3.5/136=54, 2555/208=45, 2637/124=43...(10) HA CYS 69 - HE3 TRP 372 far 0 98 0 - 7.9-10.9 Violated in 3 structures by 0.07 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.96: HB3 TRP 72 + HE3 TRP 72 OK 96 99 100 97 2.4-3.8 4.2=78, 2633/125=35, 2637/123=28, 228/5.7=28...(11) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 6.0-12.4 HB3 TRP 72 - HE3 TRP 372 far 0 99 0 - 7.7-13.1 Violated in 1 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 12 assignments used, quality = 0.58: QB ALA 43 + HE3 TRP 72 OK 58 98 60 99 1.6-5.8 2633/124=58, 1632/4.8=56, 1630/4.2=54, 223/5.1=52...(7) QG ARG 66 - HE3 TRP 372 far 3 65 5 - 3.6-8.7 ?HB3 LEU 73 - HE3 TRP 72 lone 1 46 93 3 2.2-3.6 258/5.3=2 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 6.2-10.1 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 6.9-15.6 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.2-12.7 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 7.2-12.9 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 7.2-11.5 QG ARG 48 - HE3 TRP 372 far 0 100 0 - 8.1-15.0 QB ALA 43 - HE3 TRP 372 far 0 98 0 - 8.3-11.7 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 9.0-13.4 Violated in 10 structures by 0.25 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 HE1 TRP 72 - HD1 TRP 372 far 0 100 0 - 5.6-10.3 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 2 assignments used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HE1 TRP 72 - HZ2 TRP 372 far 0 100 0 - 5.4-8.7 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.85: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.7-4.2 4.5=94, 3250/2.4=78, 419/4.6=39, 2401/2395=38...(22) H PHE 92 + QD PHE 392 OK 33 78 45 93 1.7-6.1 413/1149=47, 2401/8289=41, 2317/8215=26, 424=20...(15) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 5.50 A increased from 4.49 A): 5 out of 8 assignments used, quality = 1.00: H ALA 117 + QE PHE 92 OK 97 100 98 100 1.5-4.6 1295/1688=81, 533/964=76, 1294/162=66, 1298/163=54...(11) H GLY 94 + QE PHE 92 OK 79 90 88 100 4.2-6.3 5.0/164=70, 437/4.4=60, 435/5.6=55, 5.8/160=55...(14) H GLY 94 + QE PHE 392 OK 38 90 50 84 1.1-4.0 4.6/158=39, 1181/3354=17, 5.0/3290=16, 432/2.2=13...(14) H ALA 61 + QE PHE 92 OK 27 57 50 93 2.6-6.4 4.5/187=55, 6.7/166=30, 2.9/1666=25, 872/110=24...(12) H ALA 117 + QE PHE 392 OK 22 100 40 54 4.7-8.9 1294/162=22, 1299/2302=20, 1295/1688=6, 3298/8.3=5...(10) H ALA 61 - QE PHE 392 poor 16 57 28 - 5.2-7.8 H GLU 90 - QE PHE 392 far 2 96 3 - 5.2-9.4 H GLU 90 - QE PHE 92 far 0 96 0 - 7.4-9.3 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 2 assignments used, quality = 0.00: H VAL 119 + QE PHE 92 far 5 68 8 - 4.3-6.0 H VAL 119 + QE PHE 392 far 0 68 0 - 7.4-11.2 Violated in 19 structures by 0.65 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.98 A increased from 4.42 A): 3 out of 8 assignments used, quality = 0.94: H LEU 93 + QE PHE 92 OK 74 78 95 100 3.0-4.9 4.7/164=63, 444/4.4=54, 440/2.2=54, ~1864=49...(21) H LEU 62 + QE PHE 92 OK 69 99 70 99 1.5-5.6 187=72, 186/2.2=42, 4.4/166=42, ~1852=41...(18) H LEU 93 + QE PHE 392 OK 28 78 43 86 1.5-6.6 4.0/158=39, 1173/8216=20, 1173/2309=14, 4.7/3290=14...(17) H LEU 62 - QE PHE 392 far 5 99 5 - 4.9-7.4 H GLN 64 - QE PHE 92 far 0 89 0 - 5.5-9.4 H ALA 102 - QE PHE 92 far 0 57 0 - 6.7-10.3 H GLN 64 - QE PHE 392 far 0 89 0 - 8.3-10.6 H ALA 102 - QE PHE 392 far 0 57 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + QE PHE 92 OK 97 97 100 100 1.7-3.2 964=82, 982/1688=75, 2.9/162=60, ~117=53...(20) H GLN 59 + QE PHE 92 OK 72 99 75 97 2.4-4.8 3.9/156=37, 3.5/110=36, 3.9/2175=33, 5.0/157=29...(18) H GLN 59 + QE PHE 392 OK 41 99 45 92 1.2-5.1 1672/8146=20, 5.0/157=19, 3.9/156=17, 3.9/2175=16...(21) H ALA 116 - QE PHE 392 far 5 97 5 - 4.9-8.1 H GLN 101 - QE PHE 92 far 0 100 0 - 5.8-9.2 H LEU 89 - QE PHE 392 far 0 96 0 - 6.7-10.9 H LEU 89 - QE PHE 92 far 0 96 0 - 6.8-9.1 H GLN 101 - QE PHE 392 far 0 100 0 - 8.1-10.7 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 2 assignments used, quality = 0.00: HE ARG 48 + HH2 TRP 72 far 0 100 0 - 8.5-12.8 HE ARG 48 + HH2 TRP 372 far 0 100 0 - 9.4-15.5 Violated in 20 structures by 6.44 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 HE1 TRP 72 - HH2 TRP 372 far 10 100 10 - 4.3-9.3 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 4 assignments used, quality = 0.72: H ARG 70 + HE3 TRP 72 OK 72 100 80 90 3.0-4.4 3.5/123=60, 991/208=40, 195/4.3=36, 990/3094=20 H GLU 41 - HE3 TRP 72 far 2 100 3 - 3.8-8.2 H ARG 70 - HE3 TRP 372 far 0 100 0 - 5.1-7.4 H GLU 41 - HE3 TRP 372 far 0 100 0 - 10.0-16.1 Violated in 8 structures by 0.48 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 6.0-9.4 H ARG 78 + HE3 TRP 72 far 0 89 0 - 6.3-8.9 H LEU 84 + HE3 TRP 372 far 0 100 0 - 9.0-11.9 Violated in 20 structures by 2.71 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 67 - HZ2 TRP 372 lone 6 100 43 14 2.6-6.9 8.9/188=3, 8.9/186=3, 6.8/199=3, 8.2/2538=2...(6) HA LEU 86 - HZ2 TRP 72 far 4 76 5 - 4.1-6.7 HA LEU 86 - HZ2 TRP 372 far 0 76 0 - 5.1-11.0 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 6.9-10.8 HA3 GLY 39 - HZ2 TRP 72 far 0 100 0 - 8.2-11.2 Violated in 2 structures by 0.06 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 10 assignments used, quality = 0.00: HA LEU 68 + HZ2 TRP 372 far 7 100 8 - 5.1-8.3 HA LEU 68 + HZ2 TRP 72 far 2 100 3 - 5.0-9.9 HA GLU 85 + HZ2 TRP 72 far 2 97 3 - 5.1-8.3 HA GLU 90 + HZ2 TRP 72 far 0 71 0 - 7.3-9.5 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 7.4-10.4 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 7.7-10.3 HA GLU 85 + HZ2 TRP 372 far 0 97 0 - 7.7-10.7 HA GLU 90 + HZ2 TRP 372 far 0 71 0 - 8.2-12.3 HA2 GLY 39 + HZ2 TRP 72 far 0 100 0 - 8.3-11.6 HA ALA 43 + HZ2 TRP 372 far 0 92 0 - 9.8-12.3 Violated in 16 structures by 0.27 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 92 far 0 92 0 - 5.9-7.8 QE TYR 52 + QD PHE 392 far 0 92 0 - 7.0-9.2 Violated in 20 structures by 2.20 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 2.3-2.7 2.4=100 HB2 PHE 92 - QD PHE 392 far 6 83 8 - 2.9-7.8 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 5.4-10.7 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 7.8-12.2 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 7 100 8 - 4.5-6.6 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 6.0-11.2 HG3 GLU 60 + QD PHE 392 far 0 63 0 - 6.7-10.4 HB VAL 88 + QD PHE 392 far 0 100 0 - 7.2-9.1 QB GLN 107 + QD PHE 92 far 0 65 0 - 7.2-10.6 HB2 LEU 87 + QD PHE 392 far 0 100 0 - 8.2-10.3 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 8.7-10.6 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.2-11.2 Violated in 18 structures by 0.76 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 4.40 A increased from 3.52 A): 4 out of 14 assignments used, quality = 1.00: HB3 PRO 112 + QD PHE 92 OK 90 100 90 99 1.4-4.0 8266/8215=61, 158/2.2=47, 3796/2760=45, 1.8/152=42...(17) QB ALA 61 + QD PHE 92 OK 83 89 98 95 1.9-4.4 1598/2395=53, 4.9/1852=32, 1597/2402=32, 882/186=26...(15) HB2 LEU 93 + QD PHE 92 OK 64 83 78 100 2.7-5.6 3.1/149=79, 2.9/1864=57, 3.1/3296=47, 4.0/440=42...(16) QB ALA 61 + QD PHE 392 OK 29 89 33 100 3.9-6.6 8145=88, 8146/2.2=84, 1598/8289=58, 6.0/8215=35...(16) HB2 LEU 93 - QD PHE 392 poor 18 83 25 87 3.1-8.7 171/3.8=57, 158/2.2=46, ~3290=9, 4.0/440=9...(12) HB3 GLU 113 - QD PHE 392 lone 7 99 38 19 1.9-6.6 3.0/107=8, 6.2/152=4, ~112=4, 1683/1687=2...(6) HB3 PRO 112 - QD PHE 392 far 0 100 0 - 4.9-8.2 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.2-7.9 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 5.4-8.5 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.3-7.7 HG LEU 118 - QD PHE 392 far 0 73 0 - 7.6-11.5 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 8.1-11.6 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.1-13.0 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.50 A increased from 3.29 A): 2 out of 5 assignments used, quality = 0.91: QB ALA 115 + QD PHE 92 OK 86 99 88 99 1.9-4.0 1687=89, 180/2.2=60, 178/3.8=35, 1679/148=24...(15) HG LEU 62 + QD PHE 92 OK 39 83 50 95 2.0-4.2 2.1/2308=40, ~2309=22, 4.3/1852=21, ~166=20...(23) HG LEU 62 - QD PHE 392 far 12 83 15 - 2.3-5.4 QB ALA 115 - QD PHE 392 far 0 99 0 - 5.4-7.7 HB3 LEU 45 - QD PHE 92 far 0 76 0 - 9.6-12.7 Violated in 2 structures by 0.02 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + QD PHE 92 OK 95 100 95 100 1.1-3.6 2308=65, 2309/2.2=40, 2361/2395=30, 779/1852=29...(31) QD2 LEU 62 + QD PHE 392 OK 50 100 50 100 1.3-3.5 8215=97, 8216/2.2=66, 2361/8289=33, 8209/8145=29...(30) HB3 ARG 44 - QD PHE 92 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.35: QD1 LEU 96 + QD PHE 92 OK 35 100 35 100 3.0-5.2 165/2.2=65, 3318/149=57, 2.1/153=55, 182/3.8=38...(22) QD1 LEU 96 - QD PHE 392 far 0 100 0 - 5.7-8.3 Violated in 9 structures by 0.32 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.34 A increased from 3.14 A): 1 out of 4 assignments used, quality = 0.66: QD2 LEU 93 + QD PHE 92 OK 66 73 95 95 1.7-3.9 164/2.2=53, 3289=41, 767/4.6=30, 3.9/1864=26...(13) QD1 LEU 65 - QD PHE 92 poor 19 83 23 - 1.5-4.6 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 4.3-8.9 QD1 LEU 65 - QD PHE 392 far 0 83 0 - 4.6-6.2 Violated in 2 structures by 0.04 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 4.66 A increased from 3.72 A): 2 out of 16 assignments used, quality = 0.95: QG1 VAL 88 + QD PHE 92 OK 90 100 90 100 2.3-5.2 2760=82, 8202/1852=42, 2262/2308=35, 1169/4.5=33...(18) QD1 LEU 93 + QD PHE 92 OK 53 63 85 100 2.1-5.6 2.1/149=97, ~164=61, 2.1/3284=52, 3.9/1864=52...(15) HB3 LEU 96 - QD PHE 92 far 14 95 15 - 4.2-7.5 QD1 LEU 93 - QD PHE 392 far 3 63 5 - 4.6-7.4 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 5.3-7.6 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.4-7.5 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 5.5-7.4 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 5.5-9.1 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 5.9-7.5 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 6.8-8.7 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 7.3-10.2 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 7.5-11.4 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 7.6-10.9 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 7.9-9.6 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 8.5-11.6 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 8.9-11.2 Violated in 1 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 1 out of 4 assignments used, quality = 0.23: QG1 VAL 119 + QD PHE 92 OK 23 65 38 93 3.2-4.7 3973/2.2=54, 3319/148=45, ~3977=39, 3949/153=32...(8) QG1 VAL 119 - QD PHE 392 far 0 65 0 - 5.7-8.4 QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.2-10.2 QD1 LEU 68 - QD PHE 392 far 0 83 0 - 9.3-12.3 Violated in 12 structures by 0.18 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 4 out of 16 assignments used, quality = 0.94: HB2 PRO 112 + QD PHE 92 OK 84 93 93 98 1.7-4.1 3794/2760=38, 8264/8215=37, 3793/3200=35, 2.3/108=34...(15) HB3 PRO 58 + QD PHE 392 OK 32 98 43 77 1.9-6.8 ~157=18, 2175/2.2=17, ~156=13, ~2170=13...(17) QB GLN 59 + QD PHE 392 OK 24 68 48 73 2.1-4.8 7.0/8145=22, 159/2.2=12, 2.5/2217=11, 881/186=11...(19) HB2 PRO 112 + QD PHE 392 OK 22 93 35 68 3.4-6.8 3752/8215=40, 8264/2308=26, 8265/2301=13, 486/3.7=6...(7) HB3 PRO 58 - QD PHE 92 poor 20 98 20 - 3.4-6.1 QB GLN 59 - QD PHE 92 far 0 68 0 - 4.6-6.8 QB GLU 114 - QD PHE 92 far 0 57 0 - 4.8-7.0 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.4-7.9 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 5.7-8.8 QB GLN 105 - QD PHE 92 far 0 97 0 - 5.8-10.4 QB GLU 114 - QD PHE 392 far 0 57 0 - 6.5-9.8 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 8.7-10.8 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 8.8-12.0 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 8.9-12.8 QG PRO 126 - QD PHE 92 far 0 90 0 - 9.6-19.7 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.44: QD2 LEU 96 + QD PHE 92 OK 44 99 45 100 3.2-6.4 2.1/148=87, 183/3.8=59, 3349/2.2=55, ~165=55...(16) QD2 LEU 96 - QD PHE 392 far 7 99 8 - 4.6-6.8 Violated in 6 structures by 0.18 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 2 out of 4 assignments used, quality = 0.87: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HB2 PHE 92 + QE PHE 392 OK 24 83 43 69 1.7-7.3 3238/8216=20, 3248/2.2=11, 3238/2309=11, 7.4/158=11...(15) HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.4-11.6 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 9.6-14.1 Violated in 1 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 - 5.2-7.9 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 6.3-9.6 Violated in 20 structures by 2.73 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.72 A increased from 4.20 A): 2 out of 11 assignments used, quality = 0.98: HB2 PRO 58 + QE PHE 92 OK 97 100 98 100 1.0-3.6 168/2.2=78, ~170=70, 2170=62, 2.3/157=51...(24) HB2 PRO 58 + QE PHE 392 OK 43 100 45 96 3.0-7.2 2.3/157=34, 8262/1657=31, 8259/3893=27, 2170=26...(22) HG2 GLN 101 - QE PHE 92 far 16 92 18 - 4.2-7.7 HG2 GLU 60 - QE PHE 92 far 2 89 3 - 4.0-10.4 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 5.7-9.3 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 6.0-9.8 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 6.1-9.3 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.4-9.4 QG GLN 105 - QE PHE 392 far 0 97 0 - 7.0-10.5 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 7.5-13.0 HG2 GLU 67 - QE PHE 92 far 0 92 0 - 9.4-14.6 Violated in 2 structures by 0.03 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 2 out of 16 assignments used, quality = 0.57: HG2 PRO 58 + QE PHE 92 OK 41 87 48 99 2.7-4.4 169/2.2=57, ~170=46, 2.3/156=37, ~168=37...(19) HG2 PRO 58 + QE PHE 392 OK 27 87 40 78 1.9-7.4 169/2.2=20, 2.3/156=17, 2.3/2175=15, 3.8/110=10...(20) HB VAL 119 - QE PHE 92 far 15 98 15 - 3.5-6.5 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 4.6-8.3 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 5.0-12.4 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 5.9-11.7 HB VAL 119 - QE PHE 392 far 0 98 0 - 6.5-10.2 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.7-9.3 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.7-9.5 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.2-12.1 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.3-9.8 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 8.2-11.8 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 9.3-12.8 QG GLU 125 - QE PHE 92 far 0 71 0 - 9.4-16.6 QG GLU 54 - QE PHE 92 far 0 92 0 - 9.4-13.0 HG3 GLU 67 - QE PHE 92 far 0 71 0 - 9.5-13.3 Violated in 4 structures by 0.29 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 0 out of 15 assignments used, quality = 0.00: HB3 PRO 112 - QE PHE 92 poor 20 100 25 80 2.5-5.7 2.3/111=31, 8266/8216=28, ~152=15, 3751/166=13...(11) HB2 LEU 93 - QE PHE 392 poor 19 83 40 59 1.9-7.7 171/2.2=44, 3.1/3290=8, 2.9/112=4, 4.0/132=4...(9) HB3 GLU 113 - QE PHE 392 far 17 99 18 - 2.3-8.3 QB ALA 61 - QE PHE 92 far 16 89 18 - 2.5-4.7 HB2 LEU 93 - QE PHE 92 far 2 83 3 - 3.4-6.5 QB ALA 61 - QE PHE 392 far 0 89 0 - 3.8-6.5 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 4.3-7.0 HG LEU 118 - QE PHE 92 far 0 73 0 - 4.6-5.8 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 5.1-8.0 HB3 PRO 112 - QE PHE 392 far 0 100 0 - 6.7-8.9 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.3-10.8 HG LEU 118 - QE PHE 392 far 0 73 0 - 7.6-12.0 HB3 PRO 109 - QE PHE 392 far 0 73 0 - 8.2-12.5 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.2-12.5 HB3 GLU 125 - QE PHE 92 far 0 71 0 - 9.8-16.5 Violated in 4 structures by 0.06 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 4.24 A increased from 3.99 A): 4 out of 15 assignments used, quality = 0.98: HB3 PRO 58 + QE PHE 92 OK 90 92 98 100 2.4-4.3 170/2.2=85, ~168=46, 1.8/156=45, 2.3/157=44...(22) HB2 PRO 112 + QE PHE 92 OK 45 99 48 96 2.0-4.9 1.8/158=48, 2.3/111=45, 152/2.2=37, 8264/8216=35...(11) HB3 PRO 58 + QE PHE 392 OK 39 92 45 93 1.5-6.6 2.3/157=29, 8257/1657=28, 8252/3893=25, 1.8/156=20...(22) QB GLN 59 + QE PHE 392 OK 34 83 50 83 2.0-4.1 881/187=23, 7.0/8146=18, 2.5/111=15, 6.4/157=10...(19) QB GLU 114 - QE PHE 92 poor 17 73 23 - 4.1-6.7 QB GLN 59 - QE PHE 92 far 14 83 18 - 3.1-5.8 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 4.6-7.7 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 5.3-8.8 QB GLU 114 - QE PHE 392 far 0 73 0 - 6.6-10.9 QB GLN 105 - QE PHE 92 far 0 100 0 - 6.7-10.0 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.4-9.9 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 8.1-11.4 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 8.4-11.4 QB GLN 105 - QE PHE 392 far 0 100 0 - 8.6-10.9 QG PRO 126 - QE PHE 92 far 0 78 0 - 8.7-18.9 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.24: QB ALA 95 + QE PHE 92 OK 24 98 28 90 2.6-5.6 1716/5.6=35, 5.7/165=33, 5.7/3349=25, 1728/6.5=21...(14) QB ALA 95 - QE PHE 392 far 15 98 15 - 1.5-6.1 QG ARG 48 - QE PHE 92 far 0 100 0 - 8.4-12.2 QG ARG 48 - QE PHE 392 far 0 100 0 - 9.8-13.8 Violated in 14 structures by 0.46 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 2 out of 6 assignments used, quality = 0.93: QB ALA 116 + QE PHE 92 OK 90 90 100 100 1.7-2.8 176/2.2=56, ~117=45, 2.9/964=40, 4.6/1688=39...(23) QB ALA 116 + QE PHE 392 OK 30 90 43 78 2.0-5.1 8140/3354=40, 1657=15, 8301/2302=14, 176/2.2=14...(15) HG3 GLN 91 - QE PHE 392 far 0 90 0 - 4.2-7.4 QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.7-8.2 QG2 THR 56 - QE PHE 392 far 0 83 0 - 6.1-9.2 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.77 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 119 + QE PHE 92 OK 95 100 95 100 1.7-3.9 3973=99, 174/2.2=64, 3951/165=50, 2.1/3977=46...(17) QG1 VAL 119 - QE PHE 392 far 0 100 0 - 5.5-7.9 QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.1-8.5 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 7.8-9.8 Violated in 1 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.78 A increased from 3.36 A): 1 out of 6 assignments used, quality = 0.50: QD2 LEU 93 + QE PHE 92 OK 50 60 85 98 1.5-4.5 149/2.2=77, 3318/165=38, ~3296=28, ~3284=28...(13) QD2 LEU 93 - QE PHE 392 poor 12 60 20 - 3.2-7.9 QD1 LEU 65 - QE PHE 92 far 2 92 3 - 3.3-6.2 QD1 LEU 65 - QE PHE 392 far 0 92 0 - 4.8-6.6 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 7.8-11.6 QD1 LEU 87 - QE PHE 392 far 0 60 0 - 9.7-11.6 Violated in 4 structures by 0.11 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + QE PHE 92 OK 92 100 93 100 1.7-4.4 3354=77, 148/2.2=73, 3951/3973=64, 182/2.2=56...(22) QD1 LEU 96 - QE PHE 392 far 5 100 5 - 3.8-6.8 Violated in 3 structures by 0.07 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.38 A increased from 3.90 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + QE PHE 92 OK 97 100 98 100 2.7-4.5 2309=67, 2308/2.2=57, 4.4/187=35, 3746/111=29...(22) QD2 LEU 62 + QE PHE 392 OK 42 100 43 100 3.4-5.2 8215/2.2=91, 8216=88, ~8306=56, 8209/8146=31...(19) Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 5.12 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QE PHE 92 OK 92 100 93 100 2.2-5.1 2.1/165=95, 3349=91, 153/2.2=86, 1744/3973=85...(19) QD2 LEU 96 - QE PHE 392 poor 9 100 25 38 3.8-7.3 3349=9, 8178/2175=9, 1746/8146=6, 8178/2175=5...(9) Violated in 0 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 4.53 A increased from 3.63 A): 1 out of 10 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 1.7-4.4 1.8/170=96, 2.3/169=64, 2136/117=60, 2131/181=50...(18) HB2 PRO 58 - HZ PHE 392 far 12 100 13 - 3.2-8.2 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 5.5-8.9 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 5.6-12.0 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 5.6-9.1 QG GLN 105 - HZ PHE 392 far 0 97 0 - 6.9-11.0 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 7.1-10.9 QG GLN 105 - HZ PHE 92 far 0 97 0 - 7.6-11.1 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 8.3-12.4 HG2 GLU 114 - HZ PHE 392 far 0 100 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 1 out of 13 assignments used, quality = 0.38: HG2 PRO 58 + HZ PHE 92 OK 38 87 45 98 2.7-5.1 2.3/170=69, 2.3/168=49, 157/2.2=36, ~156=21...(12) HG2 PRO 58 - HZ PHE 392 poor 13 87 28 56 2.7-8.0 157/2.2=24, ~156=9, ~2175=9, ~2170=9...(12) HB VAL 119 - HZ PHE 92 far 5 98 5 - 3.3-7.1 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 5.6-10.3 HB2 LEU 89 - HZ PHE 392 far 0 95 0 - 7.2-14.8 HB VAL 119 - HZ PHE 392 far 0 98 0 - 7.4-10.3 QB GLN 107 - HZ PHE 92 far 0 83 0 - 7.5-10.9 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 7.5-10.8 HG3 GLU 114 - HZ PHE 392 far 0 98 0 - 7.9-14.0 HG2 PRO 97 - HZ PHE 392 far 0 100 0 - 7.9-12.5 HB2 LEU 89 - HZ PHE 92 far 0 95 0 - 8.8-11.5 QG GLU 125 - HZ PHE 92 far 0 71 0 - 9.5-17.9 HB2 GLN 64 - HZ PHE 92 far 0 100 0 - 9.6-14.5 Violated in 19 structures by 1.63 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 15 assignments used, quality = 0.20: HB3 PRO 58 + HZ PHE 92 OK 20 92 23 98 1.4-4.7 1.8/168=48, 2.3/169=46, 2140/181=32, 2138/176=32...(17) QB GLN 59 - HZ PHE 92 far 8 83 10 - 2.2-6.3 HB3 PRO 58 - HZ PHE 392 far 7 92 8 - 3.0-7.7 HB2 PRO 112 - HZ PHE 92 far 2 99 3 - 3.9-6.7 QB GLN 59 - HZ PHE 392 far 2 83 3 - 2.5-5.6 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 5.3-9.9 QB GLU 114 - HZ PHE 92 far 0 73 0 - 5.7-8.2 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 6.7-10.8 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 7.8-11.3 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 8.0-12.0 QB GLU 114 - HZ PHE 392 far 0 73 0 - 8.1-12.8 QB GLN 105 - HZ PHE 92 far 0 100 0 - 8.2-11.5 QB GLN 105 - HZ PHE 392 far 0 100 0 - 8.4-11.6 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 8.7-12.1 QG PRO 126 - HZ PHE 92 far 0 78 0 - 9.1-20.6 Violated in 12 structures by 0.40 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 0 out of 15 assignments used, quality = 0.00: HB2 LEU 93 - HZ PHE 392 poor 16 83 35 54 1.6-8.6 158/2.2=44, ~3290=8, ~112=4, 4.0/440=4 HB3 PRO 112 - HZ PHE 92 far 10 100 10 - 4.0-7.7 QB ALA 61 - HZ PHE 92 far 4 89 5 - 3.4-5.4 HB2 LEU 93 - HZ PHE 92 far 4 83 5 - 3.9-8.2 HB3 GLU 113 - HZ PHE 392 far 2 99 3 - 4.4-10.4 HG LEU 118 - HZ PHE 92 far 2 73 3 - 4.3-7.1 QB ALA 61 - HZ PHE 392 far 0 89 0 - 5.0-8.3 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 5.8-9.5 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 6.3-9.3 HB3 PRO 112 - HZ PHE 392 far 0 100 0 - 8.3-11.0 HG LEU 122 - HZ PHE 92 far 0 73 0 - 8.3-10.7 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 8.3-13.5 HB3 PRO 109 - HZ PHE 392 far 0 73 0 - 8.9-13.6 HG LEU 118 - HZ PHE 392 far 0 73 0 - 8.9-12.9 HB3 GLU 125 - HZ PHE 92 far 0 71 0 - 9.9-17.5 Violated in 7 structures by 0.10 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.93 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.87: QG1 VAL 119 + HZ PHE 92 OK 87 100 88 100 2.3-4.7 3973/2.2=77, 2.1/181=75, 3972=48, 1744/183=47...(16) QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 5.8-8.0 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.1-10.6 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 9.5-11.9 Violated in 4 structures by 0.16 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.92: QB ALA 116 + HZ PHE 92 OK 90 90 100 99 1.0-2.6 2.1/117=77, 162/2.2=50, 2138/170=46, 4.6/178=34...(14) QB ALA 116 + HZ PHE 392 OK 22 90 35 68 2.1-5.8 8301/8306=54, 162/2.2=17, 8133=7, 1656/3.8=5...(6) HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 5.5-9.6 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.7-9.7 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 7.3-11.4 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 115 + HZ PHE 92 OK 84 100 85 99 1.6-6.1 1688/2.2=82, 1687/3.8=60, 5.0/117=45, 4.6/176=37...(7) HG LEU 62 - HZ PHE 92 poor 18 92 20 - 3.1-6.6 QB ALA 115 - HZ PHE 392 far 0 100 0 - 4.6-7.3 HG LEU 62 - HZ PHE 392 far 0 92 0 - 5.3-9.0 Violated in 3 structures by 0.19 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.93: QB ALA 115 + QE PHE 92 OK 93 100 95 98 1.3-4.0 1688=66, 1687/2.2=54, 178/2.2=41, 982/964=25...(13) HG LEU 62 - QE PHE 92 poor 17 92 23 81 2.8-5.3 2.1/2309=27, ~2308=19, ~147=19, 145/2.2=18...(14) HG LEU 62 - QE PHE 392 far 0 92 0 - 3.6-7.2 QB ALA 115 - QE PHE 392 far 0 100 0 - 4.6-6.7 Violated in 2 structures by 0.05 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.29: QG2 VAL 119 + HZ PHE 92 OK 29 97 30 100 3.4-5.4 2.1/174=65, 3977/2.2=44, ~3973=42, 1753/183=41...(14) QG2 VAL 119 - HZ PHE 392 far 0 97 0 - 6.1-8.7 HG LEU 65 - HZ PHE 92 far 0 90 0 - 6.7-11.2 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.9-12.3 Violated in 15 structures by 0.44 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.69 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 1.9-4.7 165/2.2=86, 2.1/183=85, 3951/174=75, 148/3.8=67...(12) QD1 LEU 96 - HZ PHE 392 far 12 100 13 - 3.4-6.8 Violated in 5 structures by 0.14 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.51: QD2 LEU 96 + HZ PHE 92 OK 51 93 55 100 1.7-5.3 2.1/182=61, 1753/181=57, 1744/174=56, ~165=47...(9) QD2 LEU 96 - HZ PHE 392 far 2 93 3 - 3.1-7.4 Violated in 2 structures by 0.09 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 2 out of 8 assignments used, quality = 0.49: HD2 ARG 70 + HH2 TRP 72 OK 30 73 48 86 2.0-5.1 1.8/2602=56, 2601=53, 2599/195=19, 2570/205=8...(6) HD2 ARG 44 + HH2 TRP 72 OK 27 81 38 88 1.5-6.4 185/2.5=61, ~199=36, ~186=22, ~1833=17...(7) HD2 ARG 44 - HH2 TRP 372 far 0 81 0 - 4.7-6.2 HD2 ARG 70 - HH2 TRP 372 far 0 73 0 - 4.8-8.0 HD3 PRO 75 - HH2 TRP 72 far 0 68 0 - 4.9-7.4 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 5.0-9.6 QD ARG 74 - HH2 TRP 372 far 0 98 0 - 5.5-10.7 HD3 PRO 75 - HH2 TRP 372 far 0 68 0 - 5.6-9.5 Violated in 5 structures by 0.27 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.69 A increased from 4.17 A): 1 out of 8 assignments used, quality = 0.77: HD2 ARG 44 + HZ2 TRP 72 OK 77 83 95 98 1.9-5.1 3.0/199=72, ~1836=41, 1.8/186=38, 184/2.5=37...(11) HD2 ARG 70 - HZ2 TRP 372 poor 16 71 23 - 4.2-6.2 HD2 ARG 70 - HZ2 TRP 72 far 5 71 8 - 3.8-6.8 HD3 PRO 75 - HZ2 TRP 372 far 4 71 5 - 4.7-9.2 HD2 ARG 44 - HZ2 TRP 372 lone 1 83 38 4 3.4-5.6 1804/186=3 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 6.8-10.5 QD ARG 74 - HZ2 TRP 372 far 0 99 0 - 6.8-9.1 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 7.1-8.4 Violated in 2 structures by 0.02 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 2 out of 6 assignments used, quality = 0.56: HB2 CYS 69 + HZ2 TRP 72 OK 34 99 45 76 2.6-6.5 1.8/188=30, 200/2.5=28, 3.0/2538=12, ~2549=12...(10) HD3 ARG 44 + HZ2 TRP 72 OK 33 100 35 94 2.7-5.0 1.8/185=51, 3.0/199=49, 1836/2.8=33, ~263=19...(12) HB2 CYS 69 - HZ2 TRP 372 poor 16 99 48 34 1.6-4.8 1.8/188=10, 200/2.5=8, 3.0/2538=5, 253/2.8=4...(8) HD3 ARG 44 - HZ2 TRP 372 far 2 100 3 - 4.1-6.6 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 5.5-9.2 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 8.1-12.3 Violated in 3 structures by 0.04 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 4.88 A increased from 3.90 A): 1 out of 5 assignments used, quality = 0.57: HB3 CYS 69 + HZ2 TRP 72 OK 57 68 98 85 2.0-5.2 1.8/186=40, ~200=34, 3.0/2538=20, ~2550=18...(10) HB3 CYS 69 - HZ2 TRP 372 poor 19 68 48 59 1.9-5.5 1.8/186=19, 8.9/138=16, ~200=9, 3.0/2538=8...(10) QB GLU 90 - HZ2 TRP 72 poor 12 97 25 48 4.4-6.8 3204/121=46, 7.6/3164=2 QB GLU 90 - HZ2 TRP 372 far 0 97 0 - 5.6-8.7 HG3 GLN 64 - HZ2 TRP 372 far 0 100 0 - 9.7-14.9 Violated in 3 structures by 0.03 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 5.2-7.0 HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 5.6-8.6 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 6.4-8.7 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.3-13.2 HG3 GLU 76 + HZ2 TRP 372 far 0 99 0 - 9.5-15.0 HG2 PRO 40 + HZ2 TRP 372 far 0 73 0 - 9.8-12.8 HB2 GLN 64 + HZ2 TRP 372 far 0 99 0 - 10.0-13.7 Violated in 20 structures by 1.06 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.18 A increased from 3.93 A): 1 out of 18 assignments used, quality = 0.59: HG LEU 87 + HZ2 TRP 72 OK 59 68 88 98 1.3-4.6 3.7/121=49, 203/2.5=43, 2.1/192=34, ~3090=32...(15) HG LEU 87 - HZ2 TRP 372 poor 14 68 20 - 2.5-7.5 HB3 GLU 41 - HZ2 TRP 72 far 12 95 13 - 4.1-7.7 QB LEU 84 - HZ2 TRP 72 far 11 65 18 - 3.4-7.8 HG LEU 86 - HZ2 TRP 72 far 6 76 8 - 3.6-7.7 QB LEU 84 - HZ2 TRP 372 far 5 65 8 - 2.9-7.7 HB2 LEU 86 - HZ2 TRP 72 far 4 87 5 - 4.0-7.4 HB2 LEU 86 - HZ2 TRP 372 far 2 87 3 - 3.5-10.1 HG LEU 86 - HZ2 TRP 372 far 0 76 0 - 5.0-8.7 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 5.2-7.3 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 6.1-9.1 HB3 ARG 74 - HZ2 TRP 372 far 0 92 0 - 6.5-10.1 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 6.5-10.0 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 7.3-10.1 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.5-11.3 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 8.6-13.0 HB3 GLU 41 - HZ2 TRP 372 far 0 95 0 - 9.6-12.1 QB ARG 48 - HZ2 TRP 372 far 0 100 0 - 9.9-13.9 Violated in 1 structures by 0.02 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.16 A increased from 3.91 A): 1 out of 10 assignments used, quality = 0.61: ?HB3 LEU 73 + HZ2 TRP 72 OK 61 84 90 80 3.1-4.4 255/2.8=67, 1781/198=37, 853/1935=5, 3169/3095=2 ?HB3 LEU 73 - HZ2 TRP 372 far 6 84 8 - 4.1-7.2 HB3 LEU 86 - HZ2 TRP 72 far 5 100 5 - 2.7-7.8 HB3 LEU 86 - HZ2 TRP 372 far 3 100 3 - 3.7-8.4 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 5.1-9.9 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 6.6-10.5 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 6.8-8.4 HB3 LEU 62 - HZ2 TRP 372 far 0 73 0 - 8.9-13.1 HB3 LEU 62 - HZ2 TRP 72 far 0 73 0 - 9.2-13.4 HB3 LEU 89 - HZ2 TRP 372 far 0 100 0 - 9.7-13.2 Violated in 5 structures by 0.10 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 3 out of 6 assignments used, quality = 0.99: QD2 LEU 87 + HZ2 TRP 72 OK 93 100 95 98 1.6-4.2 2.1/190=62, 3090/2.5=48, 4.0/121=39, 3134/198=29...(16) ?HB3 LEU 73 + HZ2 TRP 72 OK 68 100 85 80 3.1-4.4 1894/198=40, 215/4.3=29, 204/2.5=25, 1896/1935=17...(9) QD2 LEU 87 + HZ2 TRP 372 OK 56 100 63 90 1.9-4.6 8227=55, 8228/5.0=31, 3090/2.5=28, 8229/1935=18...(13) ?HB3 LEU 73 - HZ2 TRP 372 far 2 100 3 - 4.1-7.2 HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 6.4-11.5 HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 7.4-11.8 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 10 assignments used, quality = 0.66: ?HB3 LEU 73 + HZ2 TRP 72 OK 49 100 90 55 3.1-4.4 259/2.8=44, 2564/186=14, 2562/2549=5 QD2 LEU 86 + HZ2 TRP 72 OK 32 99 35 93 2.2-5.6 2.1/3081=60, 3078/2.5=27, 6.3/121=25, 3078=25...(10) ?HB3 LEU 73 - HZ2 TRP 372 far 7 100 8 - 4.1-7.2 QD2 LEU 86 - HZ2 TRP 372 far 2 99 3 - 4.2-9.3 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 5.2-7.1 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 5.9-8.3 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 6.2-9.9 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 6.4-8.7 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 6.8-7.8 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 6.9-11.0 Violated in 3 structures by 0.01 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.34 A increased from 4.09 A): 2 out of 4 assignments used, quality = 0.63: ?HB3 LEU 73 + HZ2 TRP 72 OK 53 92 93 62 3.1-4.4 260/2.8=53, 2650/1853=20 QD1 LEU 86 + HZ2 TRP 72 OK 22 71 33 95 3.0-6.5 3081=57, 3068/198=34, 2.1/193=30, 6.3/121=28...(12) QD1 LEU 86 - HZ2 TRP 372 far 7 71 10 - 3.4-7.6 ?HB3 LEU 73 - HZ2 TRP 372 far 7 92 8 - 4.1-7.2 Violated in 1 structures by 0.01 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 4 out of 8 assignments used, quality = 0.95: QD1 LEU 73 + HZ2 TRP 72 OK 81 96 85 100 2.6-5.5 2.1/198=90, 3.1/191=73, ~207=46, 206/2.5=40...(27) HB3 ARG 44 + HZ2 TRP 72 OK 42 100 43 99 2.4-6.0 2.9/199=73, 3.6/185=58, 226/5.0=44, ~256=42...(9) QD1 LEU 73 + HZ2 TRP 372 OK 40 96 55 75 2.5-5.1 206/2.5=25, 3110/8227=21, 1926=18, 217/4.3=11...(12) ?HB3 LEU 73 + HZ2 TRP 72 OK 29 41 100 70 3.1-4.4 210/5.0=28, 261/2.8=20, 217/4.3=15, 206/2.5=13...(9) ?HB3 LEU 73 - HZ2 TRP 372 far 6 41 15 - 4.1-7.2 HB3 ARG 44 - HZ2 TRP 372 far 0 100 0 - 5.7-8.7 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 9.0-12.0 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 73 + HZ2 TRP 72 OK 89 99 90 100 1.8-4.4 3.1/191=55, 207/2.5=53, 1791/2.8=36, 218/4.3=34...(24) QD2 LEU 73 - HZ2 TRP 372 far 10 99 10 - 3.0-6.6 Violated in 1 structures by 0.02 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.28: HG3 ARG 44 + HZ2 TRP 72 OK 28 97 30 96 3.2-6.0 3.0/185=55, 263/2.8=43, 3.0/186=28, ~256=27...(14) HG3 ARG 44 - HZ2 TRP 372 far 2 97 3 - 4.6-7.9 Violated in 12 structures by 0.43 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.76 A increased from 4.23 A): 3 out of 6 assignments used, quality = 0.94: HB2 CYS 69 + HH2 TRP 72 OK 89 99 95 95 1.8-4.8 ~213=38, 186/2.5=36, 2551/195=33, ~188=33...(12) HD3 ARG 44 + HH2 TRP 72 OK 31 100 33 97 0.8-7.2 ~185=52, ~199=44, 1.8/184=41, 1836/5.0=39...(9) HB2 CYS 69 + HH2 TRP 372 OK 24 99 48 51 2.8-6.4 186/2.5=17, ~188=11, 2550=8, 2563/3095=7...(11) HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 5.2-10.1 HD3 ARG 44 - HH2 TRP 372 far 0 100 0 - 5.9-7.4 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 6.4-12.7 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 5 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 72 far 0 100 0 - 4.4-7.5 QB GLU 90 + HH2 TRP 372 far 0 100 0 - 5.8-8.1 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 6.2-10.2 HG3 GLN 71 + HH2 TRP 372 far 0 65 0 - 7.0-10.8 HG3 GLN 64 + HH2 TRP 372 far 0 99 0 - 8.8-14.2 Violated in 20 structures by 1.83 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 9 assignments used, quality = 0.00: HG2 PRO 40 + HH2 TRP 72 far 2 100 3 - 4.8-9.0 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 5.2-10.1 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 6.7-9.8 HG3 GLU 67 + HH2 TRP 372 far 0 93 0 - 7.2-9.7 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 7.3-10.4 HG3 GLU 85 + HH2 TRP 372 far 0 98 0 - 8.2-11.3 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 8.5-12.6 HB2 GLN 64 + HH2 TRP 372 far 0 92 0 - 9.3-13.5 HG3 GLU 76 + HH2 TRP 372 far 0 90 0 - 9.7-14.9 Violated in 19 structures by 1.45 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 1 out of 17 assignments used, quality = 0.62: HG LEU 87 + HH2 TRP 72 OK 62 68 93 99 1.0-4.1 190/2.5=67, 2.1/3090=56, 3.7/120=55, 2.1/205=37...(14) HG LEU 86 - HH2 TRP 72 poor 19 76 30 82 2.4-6.9 ~3081=38, 2.1/3078=24, 7.1/120=20, ~193=17...(10) QB LEU 84 - HH2 TRP 72 poor 18 65 43 65 1.5-7.3 3114/3090=21, 3117/205=18, 1782/207=17, 2.3/205=11...(11) HG LEU 87 - HH2 TRP 372 poor 17 68 25 - 2.8-6.4 HG LEU 86 - HH2 TRP 372 far 13 76 18 - 3.2-7.5 QB LEU 84 - HH2 TRP 372 poor 13 65 20 - 3.4-6.5 HB2 LEU 86 - HH2 TRP 372 far 9 87 10 - 2.6-8.8 HB3 GLU 41 - HH2 TRP 72 far 5 95 5 - 3.7-9.9 HB3 ARG 74 - HH2 TRP 72 far 2 92 3 - 4.4-8.6 HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 4.8-8.5 QE MET 83 - HH2 TRP 72 far 0 98 0 - 5.2-8.2 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 6.6-11.8 QE MET 83 - HH2 TRP 372 far 0 98 0 - 6.9-9.6 HB3 ARG 74 - HH2 TRP 372 far 0 92 0 - 7.3-11.3 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 8.3-12.1 QB ARG 48 - HH2 TRP 372 far 0 100 0 - 9.2-13.6 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 9.4-13.7 Violated in 3 structures by 0.11 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 3 out of 6 assignments used, quality = 0.98: QD2 LEU 87 + HH2 TRP 72 OK 87 100 93 95 1.1-3.4 3090=58, 4.0/120=30, 2.1/203=26, ~190=24...(14) QD2 LEU 87 + HH2 TRP 372 OK 58 100 73 81 1.6-4.1 8227/2.5=43, 3090=35, 8228/4.3=25, 3089/2.4=9...(10) ?HB3 LEU 73 + HH2 TRP 72 OK 53 100 83 65 2.7-3.8 215/2.4=30, 1894/207=23, 192/2.5=22, 1895/206=8...(7) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 6.7-11.5 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 7.6-11.8 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 4 out of 11 assignments used, quality = 0.99: QD1 LEU 87 + HH2 TRP 72 OK 97 100 98 100 1.2-2.1 2.1/3090=53, 4.0/120=46, 2.1/203=40, 3094/4.3=38...(24) ?HB3 LEU 73 + HH2 TRP 72 OK 54 95 88 64 2.7-3.8 209/4.3=29, 216/2.4=24, 1932/207=14, 1918/206=11...(7) QD1 LEU 84 + HH2 TRP 72 OK 29 100 43 68 2.2-6.2 3067/207=28, 2997/206=15, 2570/2601=15, 2567/2602=14...(10) QD1 LEU 87 + HH2 TRP 372 OK 23 100 28 85 3.1-5.8 ~8227=39, 2.1/3090=31, 3116/3090=16, 3115/206=14...(14) QD1 LEU 84 - HH2 TRP 372 far 10 100 10 - 2.0-6.4 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.1-9.0 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 6.5-9.9 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.7-10.5 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 8.1-12.3 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 9.5-11.9 Violated in 1 structures by 0.03 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 3 out of 8 assignments used, quality = 0.93: QD1 LEU 73 + HH2 TRP 72 OK 81 96 85 100 2.0-5.5 2.1/207=68, ~198=51, 1925/2.4=42, ~218=42...(27) QD1 LEU 73 + HH2 TRP 372 OK 51 96 70 76 2.4-5.8 8280/3090=37, 2.1/207=15, 217/2.4=14, 3110/3090=14...(11) ?HB3 LEU 73 + HH2 TRP 72 OK 22 41 88 61 2.7-3.8 210/4.3=29, 217/2.4=18, 261/5.0=14, 195/2.5=13...(6) HB3 ARG 44 - HH2 TRP 72 far 15 100 15 - 1.5-7.2 ?HB3 LEU 73 - HH2 TRP 372 far 2 41 5 - 4.5-8.3 HB3 ARG 44 - HH2 TRP 372 far 0 100 0 - 7.6-9.8 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 7.7-10.4 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HH2 TRP 72 OK 96 99 98 100 1.5-3.5 198/2.5=69, 218/2.4=53, 211/4.3=35, 2.1/206=33...(28) QD2 LEU 73 + HH2 TRP 372 OK 21 99 28 78 2.4-6.3 2.1/206=21, 3134/3090=18, 8186/3095=16, 3134/3090=14...(14) Violated in 1 structures by 0.02 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.86: ?HB3 LEU 73 + HE3 TRP 72 OK 86 100 88 98 2.2-3.6 2555/123=59, 1894/211=50, 991/136=49, 753/6.3=41...(9) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 5.1-8.3 QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 8.1-12.0 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 9.0-13.0 Violated in 5 structures by 0.29 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 2 out of 10 assignments used, quality = 0.85: ?HB3 LEU 73 + HE3 TRP 72 OK 79 96 88 93 2.2-3.6 2636/4.2=44, 2634/124=39, 216/2.5=37, 2556/123=25...(10) QD1 LEU 87 + HE3 TRP 72 OK 30 76 43 93 3.3-5.2 3094=35, 3115/210=26, 990/136=21, 3133/211=21...(13) QD1 LEU 84 - HE3 TRP 72 poor 15 76 20 - 2.8-5.6 HG LEU 73 - HE3 TRP 72 far 9 60 15 - 3.5-5.7 QD1 LEU 84 - HE3 TRP 372 far 2 76 3 - 4.4-8.3 QD1 LEU 87 - HE3 TRP 372 far 0 76 0 - 5.1-9.1 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 5.9-10.6 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 8.1-11.2 QD1 LEU 65 - HE3 TRP 372 far 0 98 0 - 9.0-12.5 Violated in 5 structures by 0.22 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.52: QD1 LEU 73 + HE3 TRP 72 OK 37 99 38 100 2.5-5.8 3.1/208=61, 2.1/211=53, 8280/8228=41, 1925/2.5=40...(20) ?HB3 LEU 73 + HE3 TRP 72 OK 23 40 88 65 2.2-3.6 283/5.7=17, 217/2.5=17, 755/6.3=15, 261/5.3=12...(10) QD1 LEU 73 - HE3 TRP 372 far 12 99 13 - 3.4-7.3 HB3 ARG 44 - HE3 TRP 72 far 12 99 13 - 3.4-7.8 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 7.7-13.3 Violated in 5 structures by 0.13 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.06 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.9-5.0 3.1/208=81, 218/2.5=73, 198/5.0=58, 2.1/210=57...(19) QD2 LEU 73 - HE3 TRP 372 far 5 99 5 - 5.2-8.9 Violated in 1 structures by 0.00 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HB2 TRP 72 + HZ3 TRP 72 far 0 100 0 - 6.1-6.4 HB2 TRP 72 + HZ3 TRP 372 far 0 100 0 - 6.9-13.1 Violated in 20 structures by 2.33 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 5.06 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.85: HA CYS 69 + HZ3 TRP 72 OK 85 90 95 99 1.8-5.3 123/2.5=83, 2637/6.4=34, 2638/6.4=33, 2537/6.6=32...(12) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 7.3-10.4 Violated in 2 structures by 0.07 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 6 assignments used, quality = 0.00: QB PRO 40 + HZ3 TRP 72 far 3 57 5 - 3.7-7.3 HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 4.8-6.0 HD3 ARG 78 + HZ3 TRP 72 far 0 99 0 - 5.8-12.4 HB3 TRP 72 + HZ3 TRP 372 far 0 100 0 - 6.8-13.0 QB PRO 40 + HZ3 TRP 372 far 0 57 0 - 7.1-12.5 HD3 ARG 78 + HZ3 TRP 372 far 0 99 0 - 9.2-16.8 Violated in 18 structures by 0.78 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 3 out of 6 assignments used, quality = 0.91: ?HB3 LEU 73 + HZ3 TRP 72 OK 69 100 88 79 1.7-3.7 1894/218=40, 204/2.4=26, 192/4.3=21, 1895/217=18...(9) QD2 LEU 87 + HZ3 TRP 72 OK 60 100 63 96 2.2-5.3 3090/2.4=49, ~3094=35, 3134/218=24, 3089=24...(14) QD2 LEU 87 + HZ3 TRP 372 OK 28 100 30 92 2.9-6.0 8228/2.5=59, 8227/4.3=42, 3090/2.4=29, 8223/1925=22...(11) ?HB3 LEU 73 - HZ3 TRP 372 far 2 100 3 - 4.1-9.6 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 7.5-11.9 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 9.4-13.9 Violated in 2 structures by 0.05 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 4 out of 11 assignments used, quality = 0.94: ?HB3 LEU 73 + HZ3 TRP 72 OK 77 96 88 91 1.7-3.7 209/2.5=63, 2636/6.4=28, 2634/6.4=24, 2556/213=21...(8) QD1 LEU 87 + HZ3 TRP 72 OK 49 76 68 95 1.3-3.7 3094/2.5=45, ~3090=30, 2.1/215=28, ~203=25...(14) HG LEU 73 + HZ3 TRP 72 OK 34 60 58 99 1.8-5.3 2.1/218=57, 2.1/217=37, ~207=33, ~211=32...(18) QD1 LEU 84 + HZ3 TRP 72 OK 27 76 75 48 1.5-4.6 3067/218=22, 2997/217=16, ~203=7, 205/2.4=5...(6) QD1 LEU 84 - HZ3 TRP 372 far 6 76 8 - 3.1-7.3 ?HB3 LEU 73 - HZ3 TRP 372 far 5 96 5 - 4.1-9.6 QD1 LEU 87 - HZ3 TRP 372 far 4 76 5 - 3.3-7.8 HG LEU 73 - HZ3 TRP 372 far 3 60 5 - 3.7-10.3 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 6.6-10.1 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 7.7-11.4 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.4-11.6 Violated in 5 structures by 0.17 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 3 out of 8 assignments used, quality = 0.84: QD1 LEU 73 + HZ3 TRP 72 OK 72 100 73 100 1.3-5.8 2.1/218=66, 1925=47, 210/2.5=45, ~207=40...(24) QD1 LEU 73 + HZ3 TRP 372 OK 25 100 38 68 1.7-7.2 206/2.4=22, 8280/3089=20, 1925=16, 2.1/218=10...(11) ?HB3 LEU 73 + HZ3 TRP 72 OK 24 40 88 67 1.7-3.7 210/2.5=35, 206/2.4=13, 261/5.9=11, 283/8.1=10...(8) HB3 ARG 44 - HZ3 TRP 72 far 12 97 13 - 1.1-8.0 ?HB3 LEU 73 - HZ3 TRP 372 far 5 40 13 - 4.1-9.6 HB3 ARG 44 - HZ3 TRP 372 far 0 97 0 - 8.3-12.1 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 8.4-11.9 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.6-12.3 Violated in 1 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HZ3 TRP 72 OK 92 100 93 100 1.4-3.9 207/2.4=58, 211/2.5=51, 198/4.3=48, 2.1/217=42...(23) QD2 LEU 73 - HZ3 TRP 372 poor 14 100 25 58 3.1-7.8 2.1/217=15, ~206=14, 207/2.4=13, 1930/1925=12...(9) Violated in 3 structures by 0.13 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 2.5-2.9 3.9=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 8.2-11.6 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 7 assignments used, quality = 0.84: QB PRO 40 + HD1 TRP 72 OK 67 89 95 79 1.7-3.4 2.2/51=55, 1567=31, 5.1/52=16, 251/2.6=11...(6) HB3 TRP 72 + HD1 TRP 72 OK 51 97 60 87 2.9-3.7 3.9=59, 2633/223=34, 228/5.4=19, 124/5.1=16...(7) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 3.9-8.6 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 4.3-12.4 HA ARG 44 - HD1 TRP 372 far 0 83 0 - 5.4-11.8 HB3 TRP 72 - HD1 TRP 372 far 0 97 0 - 7.3-10.5 QB PRO 40 - HD1 TRP 372 far 0 89 0 - 8.4-12.8 Violated in 2 structures by 0.02 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 0 out of 7 assignments used, quality = 0.00: HG2 PRO 40 + HD1 TRP 72 far 4 76 5 - 3.0-5.2 HG2 GLU 41 + HD1 TRP 72 far 0 68 0 - 4.2-7.2 HG3 GLU 76 + HD1 TRP 72 far 0 99 0 - 4.7-11.8 HG3 GLU 76 + HD1 TRP 372 far 0 99 0 - 5.1-14.2 HB2 PRO 38 + HD1 TRP 72 far 0 76 0 - 8.1-11.9 HB2 LEU 89 + HD1 TRP 72 far 0 73 0 - 8.9-13.1 HG2 PRO 40 + HD1 TRP 372 far 0 76 0 - 9.5-15.3 Violated in 18 structures by 0.75 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 0 out of 7 assignments used, quality = 0.00: HG3 PRO 40 + HD1 TRP 72 far 15 99 15 - 4.0-5.8 QB GLU 67 + HD1 TRP 372 far 4 89 5 - 3.7-10.0 QB PRO 75 + HD1 TRP 372 far 0 90 0 - 5.3-11.9 HB3 PRO 38 + HD1 TRP 72 far 0 71 0 - 6.5-10.9 QB GLU 67 + HD1 TRP 72 far 0 89 0 - 7.4-12.2 QB PRO 75 + HD1 TRP 72 far 0 90 0 - 8.3-10.3 QB GLU 85 + HD1 TRP 72 far 0 87 0 - 9.3-12.8 Violated in 18 structures by 0.47 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 11 assignments used, quality = 0.27: QB ALA 43 + HD1 TRP 72 OK 27 95 30 96 1.4-4.8 1651=55, 3.6/54=31, 1631/51=29, 2633/3.9=28...(12) ?HB3 LEU 73 - HD1 TRP 72 far 1 45 3 - 2.8-5.9 QB ALA 43 - HD1 TRP 372 far 0 95 0 - 6.6-10.0 HG2 LYS 80 - HD1 TRP 372 far 0 100 0 - 6.8-17.8 HG LEU 45 - HD1 TRP 72 far 0 99 0 - 7.3-12.6 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.3-13.9 QG ARG 48 - HD1 TRP 372 far 0 100 0 - 7.7-15.9 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 7.8-12.2 QG ARG 46 - HD1 TRP 372 far 0 71 0 - 8.5-15.8 HG2 LYS 80 - HD1 TRP 72 far 0 100 0 - 9.9-16.3 Violated in 13 structures by 0.48 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 9 assignments used, quality = 0.00: QG2 VAL 77 + HD1 TRP 72 far 9 87 10 - 3.1-9.8 ?HB3 LEU 73 + HD1 TRP 72 far 7 100 8 - 2.8-5.9 QD2 LEU 86 + HD1 TRP 72 far 5 93 5 - 3.4-8.0 QG1 VAL 77 + HD1 TRP 72 far 2 100 3 - 4.3-8.4 QG1 VAL 77 + HD1 TRP 372 far 0 100 0 - 5.5-9.4 QG2 VAL 77 + HD1 TRP 372 far 0 87 0 - 6.6-11.1 QD2 LEU 86 + HD1 TRP 372 far 0 93 0 - 8.5-12.4 QG1 VAL 88 + HD1 TRP 72 far 0 100 0 - 8.6-11.2 Violated in 13 structures by 0.38 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HD1 TRP 72 far 5 91 5 - 2.8-5.9 QD1 LEU 86 + HD1 TRP 72 far 0 97 0 - 4.7-8.8 QD1 LEU 86 + HD1 TRP 372 far 0 97 0 - 6.2-11.1 Violated in 18 structures by 0.94 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.39: HB3 ARG 44 + HD1 TRP 72 OK 39 97 43 95 2.4-7.3 3.8/54=51, 1825/1651=38, ~256=33, 5.0/648=30...(11) ?HB3 LEU 73 - HD1 TRP 72 far 3 43 8 - 2.8-5.9 QD1 LEU 73 - HD1 TRP 372 far 2 73 3 - 4.3-8.2 QD1 LEU 73 - HD1 TRP 72 far 0 73 0 - 4.5-7.6 HB3 ARG 44 - HD1 TRP 372 far 0 97 0 - 5.9-12.9 Violated in 8 structures by 0.83 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 15 99 15 - 2.9-6.7 QD2 LEU 73 + HD1 TRP 372 far 0 99 0 - 6.2-10.0 Violated in 15 structures by 1.17 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 2 out of 6 assignments used, quality = 0.97: HD3 PRO 97 + QE TYR 52 OK 95 96 100 100 1.5-3.1 241/2.2=62, 2728/3485=59, 2.3/3429=44, 1.8/3423=42...(15) HD3 PRO 97 + QE TYR 352 OK 28 96 33 91 3.5-7.0 2728/8114=62, 3414/8182=47, 6.4/8176=25, 1.8/3423=12...(8) QD ARG 103 - QE TYR 52 far 0 100 0 - 8.0-11.5 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.1-13.4 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 8.3-11.4 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 9.1-13.9 Violated in 0 structures by 0.00 A. Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QE TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QB TYR 52 - QE TYR 352 far 2 100 3 - 4.0-7.4 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 5.1-9.5 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.77 A increased from 3.81 A): 2 out of 8 assignments used, quality = 0.91: HB2 PRO 58 + QE TYR 52 OK 87 95 93 100 1.6-4.8 1.8/232=99, 2.3/46=85, ~245=69, 2131/238=62...(18) HB2 PRO 58 + QE TYR 352 OK 29 95 33 96 3.8-6.5 2131/8189=59, 3.0/48=35, 1.8/2173=27, 2168=21...(16) HG2 GLU 60 - QE TYR 352 far 3 100 3 - 4.4-8.3 HG2 GLU 60 - QE TYR 52 far 3 100 3 - 4.4-9.2 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 6.0-10.0 QG GLN 105 - QE TYR 352 far 0 99 0 - 8.5-12.0 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 8.6-10.1 QG GLN 105 - QE TYR 52 far 0 99 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 2 out of 11 assignments used, quality = 0.51: QG GLU 54 + QE TYR 52 OK 34 93 43 87 1.7-4.6 2190=43, 3.4/2183=34, 2191/2.2=22, 2.1/2193=20...(12) HG2 PRO 97 + QE TYR 52 OK 25 99 28 91 2.4-4.7 2.3/228=30, 2.3/49=24, 2726/3485=24, 3429=22...(13) HG2 PRO 58 - QE TYR 352 far 11 89 13 - 1.8-6.4 HG2 PRO 58 - QE TYR 52 far 2 89 3 - 3.3-6.1 HB VAL 119 - QE TYR 52 far 0 99 0 - 4.2-7.4 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 4.4-7.7 QG GLU 54 - QE TYR 352 far 0 93 0 - 4.6-9.1 HB VAL 119 - QE TYR 352 far 0 99 0 - 7.4-9.5 QG GLU 125 - QE TYR 52 far 0 68 0 - 9.1-15.0 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.4-12.9 HB2 GLN 64 - QE TYR 352 far 0 100 0 - 9.9-12.9 Violated in 13 structures by 0.25 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 14 assignments used, quality = 0.29: HB3 PRO 58 + QE TYR 52 OK 29 63 50 92 1.9-4.1 2.3/46=46, 3.0/48=31, 1.8/230=27, ~42=26...(13) HB3 PRO 97 - QE TYR 52 poor 19 96 20 - 2.7-5.1 HB3 PRO 97 - QE TYR 352 far 7 96 8 - 2.9-6.0 QB GLU 54 - QE TYR 52 far 5 60 8 - 2.1-5.5 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 3.7-6.1 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 4.0-8.2 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 4.1-8.8 QB GLU 54 - QE TYR 352 far 0 60 0 - 4.6-8.8 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 4.7-7.6 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 4.8-8.3 QB GLU 99 - QE TYR 52 far 0 100 0 - 5.7-8.1 QB GLU 99 - QE TYR 352 far 0 100 0 - 6.3-9.8 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 8.3-16.3 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.8-16.9 Violated in 18 structures by 2.02 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 + QE TYR 52 far 0 96 0 - 3.6-6.1 QB ALA 61 + QE TYR 352 far 0 96 0 - 4.9-7.7 HG LEU 122 + QE TYR 52 far 0 60 0 - 6.5-11.9 HB3 ARG 103 + QE TYR 52 far 0 97 0 - 6.6-11.9 HB2 LEU 93 + QE TYR 352 far 0 71 0 - 7.4-12.0 HB2 LEU 93 + QE TYR 52 far 0 71 0 - 7.5-11.6 HG LEU 118 + QE TYR 52 far 0 60 0 - 8.4-11.7 HB3 PRO 112 + QE TYR 52 far 0 100 0 - 9.0-13.2 HB2 ARG 124 + QE TYR 52 far 0 99 0 - 9.2-14.3 HB3 ARG 103 + QE TYR 352 far 0 97 0 - 9.8-13.8 Violated in 20 structures by 1.99 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 5.28 A increased from 4.23 A): 3 out of 5 assignments used, quality = 0.99: QB ALA 95 + QE TYR 52 OK 97 98 100 99 3.1-5.4 246/2.2=63, 1713/3.9=55, 5.7/239=49, 5.7/240=41...(11) HG12 ILE 100 + QE TYR 52 OK 63 68 93 100 2.8-5.5 2.1/3485=97, ~3486=62, 3468/239=42, 3953/3975=37...(11) QB ALA 95 + QE TYR 352 OK 49 98 50 100 3.4-5.2 8176=98, 8175/2.2=98, 5.7/8182=51, 8166/2068=32...(12) HG12 ILE 100 - QE TYR 352 far 0 68 0 - 5.6-8.2 QG ARG 48 - QE TYR 52 far 0 92 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 55 - QE TYR 352 poor 8 100 25 32 2.8-7.9 5.2/1769=11, 2113/2183=9, 5.8/400=8, 8.6/2160=4 QB ALA 55 - QE TYR 52 far 2 100 3 - 4.3-7.5 QB ALA 115 - QE TYR 52 far 0 73 0 - 6.3-8.6 QB ALA 102 - QE TYR 352 far 0 89 0 - 8.0-10.5 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.1-9.6 QB ALA 115 - QE TYR 352 far 0 73 0 - 8.2-9.9 Violated in 11 structures by 0.37 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.90 A increased from 4.13 A): 2 out of 4 assignments used, quality = 0.94: QG2 THR 56 + QE TYR 52 OK 89 100 90 99 3.1-5.5 1769=60, 248/2.2=58, 2078/2087=47, 827/400=36...(15) QG2 THR 56 + QE TYR 352 OK 41 100 45 92 2.8-6.1 ~44=52, 5.2/235=50, 1769=30, 248/2.2=26...(8) HG3 GLN 91 - QE TYR 352 far 0 100 0 - 8.0-12.9 HG3 GLN 91 - QE TYR 52 far 0 100 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 14 assignments used, quality = 0.89: QD1 ILE 100 + QE TYR 52 OK 84 97 93 94 1.5-3.7 3485=61, 3486/2.2=34, 3472/240=31, 2728/228=27...(11) HB3 LEU 96 + QE TYR 52 OK 31 60 58 91 1.6-3.8 249/2.2=40, 3.1/240=35, 3.1/239=34, ~252=22...(10) HB3 LEU 96 - QE TYR 352 far 2 60 3 - 3.6-7.0 QG2 ILE 100 - QE TYR 52 far 0 98 0 - 3.8-5.2 QD1 ILE 100 - QE TYR 352 far 0 97 0 - 4.5-6.3 QQG VAL 104 - QE TYR 52 far 0 85 0 - 4.8-7.1 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 5.2-11.2 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.8-9.8 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.1-8.3 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 6.6-8.8 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 8.4-11.9 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 8.7-11.6 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 8.8-13.3 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.42: QG2 VAL 119 + QE TYR 52 OK 42 98 48 90 1.9-5.0 3974=40, 1753/240=33, 1754/239=28, 2.1/3975=25...(10) QG2 VAL 119 - QE TYR 352 far 0 98 0 - 5.6-7.4 HG LEU 65 - QE TYR 52 far 0 100 0 - 9.5-12.1 Violated in 19 structures by 0.83 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + QE TYR 52 OK 85 100 85 100 3.2-4.5 2.1/240=68, 1754/238=63, 251/2.2=55, ~252=54...(14) QD1 LEU 96 - QE TYR 352 far 10 100 10 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + QE TYR 52 OK 94 100 95 100 1.5-3.1 252/2.2=54, 1753/238=50, 2.1/239=46, 3346=44...(19) QD2 LEU 96 + QE TYR 352 OK 35 100 35 99 3.4-5.4 8182=76, 8183/2.2=65, 1753/8189=48, 3472/8114=47...(14) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 4.62 A increased from 3.70 A): 1 out of 6 assignments used, quality = 0.94: HD3 PRO 97 + QD TYR 52 OK 94 99 95 100 3.0-4.6 3421=84, 228/2.2=62, 3327/252=58, 2728/3486=56...(16) HD3 PRO 97 - QD TYR 352 far 2 99 3 - 4.9-8.3 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 6.3-9.3 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 8.0-12.2 QD ARG 124 - QD TYR 52 far 0 81 0 - 8.9-14.7 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.6-12.8 Violated in 1 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 2.1-2.3 2.1=100 QB TYR 52 - QD TYR 352 far 0 100 0 - 3.2-6.6 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 5.9-11.0 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 8.4-11.5 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 11 assignments used, quality = 0.00: QG GLU 54 + QD TYR 52 far 4 83 5 - 2.4-5.3 HG2 PRO 58 + QD TYR 352 far 4 76 5 - 3.1-6.6 HG2 PRO 97 + QD TYR 52 far 0 100 0 - 4.3-6.5 HG2 PRO 58 + QD TYR 52 far 0 76 0 - 4.3-6.8 HG2 PRO 97 + QD TYR 352 far 0 100 0 - 5.3-9.3 HB VAL 119 + QD TYR 52 far 0 93 0 - 5.5-8.4 QG GLU 54 + QD TYR 352 far 0 83 0 - 5.5-9.2 HB2 GLN 64 + QD TYR 52 far 0 100 0 - 7.3-10.9 HB2 GLN 64 + QD TYR 352 far 0 100 0 - 8.4-10.9 HB VAL 119 + QD TYR 352 far 0 93 0 - 8.9-10.9 QG GLU 125 + QD TYR 52 far 0 83 0 - 9.8-15.0 Violated in 16 structures by 0.48 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 61 + QD TYR 52 far 12 96 13 - 2.4-4.3 QB ALA 61 + QD TYR 352 far 0 96 0 - 3.3-6.2 HB2 LEU 93 + QD TYR 52 far 0 71 0 - 7.5-10.9 HB2 LEU 93 + QD TYR 352 far 0 71 0 - 7.9-12.7 HG LEU 122 + QD TYR 52 far 0 60 0 - 8.4-13.7 HB3 PRO 112 + QD TYR 52 far 0 100 0 - 8.5-12.3 HB3 ARG 103 + QD TYR 52 far 0 97 0 - 8.6-13.5 HB3 PRO 112 + QD TYR 352 far 0 100 0 - 9.3-13.5 HG LEU 118 + QD TYR 52 far 0 60 0 - 9.4-12.4 Violated in 17 structures by 0.72 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 11 assignments used, quality = 0.39: HB3 PRO 58 + QD TYR 52 OK 39 89 48 94 1.6-4.3 2.3/42=51, ~46=31, ~230=22, 8178/252=17...(14) HG3 PRO 97 - QD TYR 52 far 12 99 13 - 3.4-5.8 HB3 PRO 58 - QD TYR 352 far 7 89 8 - 3.1-6.0 QB GLN 59 - QD TYR 352 lone 1 87 35 5 1.7-6.3 5.4/42=3, 7.1/40=2 QB GLN 59 - QD TYR 52 far 0 87 0 - 5.4-8.0 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 5.5-8.8 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 6.3-10.6 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.5-10.2 QG PRO 126 - QD TYR 52 far 0 73 0 - 8.5-18.1 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.6-12.0 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 9.0-12.3 Violated in 20 structures by 1.96 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.96: QB ALA 95 + QD TYR 52 OK 92 100 100 92 1.4-3.9 1713/2.1=49, 5.7/252=24, 8166/3.7=21, 5.7/251=20...(12) QB ALA 95 + QD TYR 352 OK 50 100 50 100 1.8-4.1 8175=97, 8176/2.2=55, 5.7/8183=24, 8166/3.7=24...(9) QG ARG 48 - QD TYR 52 far 0 98 0 - 8.4-11.3 QG ARG 48 - QD TYR 352 far 0 98 0 - 9.7-12.9 Violated in 2 structures by 0.00 A. Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 55 + QD TYR 352 far 16 90 18 - 3.4-7.1 QB ALA 55 + QD TYR 52 far 2 90 3 - 3.9-7.2 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.3-10.3 QB ALA 102 + QD TYR 352 far 0 100 0 - 9.7-12.3 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 9.8-12.8 Violated in 13 structures by 0.53 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.95: QG2 THR 56 + QD TYR 52 OK 92 100 95 97 1.8-4.5 818/63=55, 236/2.2=42, 1775/61=34, 2078/2088=34...(13) QG2 THR 56 + QD TYR 352 OK 41 100 50 82 2.1-4.6 3.2/44=73, 1769/2.2=20, 7.4/2161=7, 2078/2088=6...(6) HG3 GLN 91 - QD TYR 352 far 0 98 0 - 6.5-11.8 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 6.8-10.7 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 7.2-10.7 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 13 assignments used, quality = 0.52: HB3 LEU 96 + QD TYR 52 OK 39 78 53 96 1.9-3.6 3.1/252=42, 3.1/251=26, 4.8/241=24, ~1749=23...(14) QD1 ILE 100 + QD TYR 52 OK 21 87 28 88 3.4-5.3 237/2.2=48, 3472/252=33, 3486=33, 2728/241=29...(8) HB3 LEU 96 - QD TYR 352 far 0 78 0 - 4.6-8.0 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 5.2-6.9 QD1 ILE 100 - QD TYR 352 far 0 87 0 - 5.3-7.3 QQG VAL 104 - QD TYR 52 far 0 68 0 - 6.1-7.8 QQG VAL 104 - QD TYR 352 far 0 68 0 - 7.4-9.6 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.6-11.4 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 7.9-9.5 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 8.6-11.3 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 9.4-11.9 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 9.5-12.2 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 9.8-13.3 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 4 assignments used, quality = 0.00: QG2 VAL 119 + QD TYR 52 far 5 98 5 - 3.7-5.9 QG2 VAL 119 + QD TYR 352 far 0 98 0 - 6.4-7.9 HG LEU 65 + QD TYR 52 far 0 100 0 - 8.0-10.6 HG LEU 65 + QD TYR 352 far 0 100 0 - 9.2-12.2 Violated in 20 structures by 1.60 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 5.40 A increased from 4.32 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + QD TYR 52 OK 87 100 88 100 3.5-5.3 2.1/252=97, 239/2.2=92, ~1749=72, 3.1/249=62...(12) QD1 LEU 96 - QD TYR 352 far 2 100 3 - 5.7-8.4 Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 4.18 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + QD TYR 52 OK 87 100 88 100 1.8-3.5 1749/2.1=69, 240/2.2=61, 3.1/249=47, 3472/3486=45...(15) QD2 LEU 96 - QD TYR 352 far 5 100 5 - 4.1-6.1 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 2 assignments used, quality = 0.00: HA CYS 49 + HE1 HIS 51 far 0 100 0 - 6.2-11.0 HA CYS 49 + HE1 HIS 351 far 0 100 0 - 7.8-15.7 Violated in 20 structures by 4.63 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 9 assignments used, quality = 0.00: HD3 PRO 98 + HE1 HIS 51 far 2 63 3 - 5.3-16.0 HA3 GLY 94 + HE1 HIS 51 far 0 85 0 - 6.5-16.2 HA GLU 54 + HE1 HIS 51 far 0 73 0 - 6.5-9.2 HD2 PRO 97 + HE1 HIS 51 far 0 97 0 - 6.9-12.7 HA GLU 54 + HE1 HIS 351 far 0 73 0 - 7.4-12.8 HA ARG 48 + HE1 HIS 51 far 0 65 0 - 8.3-13.9 HD3 PRO 58 + HE1 HIS 351 far 0 99 0 - 8.3-14.0 HD3 PRO 58 + HE1 HIS 51 far 0 99 0 - 9.3-12.0 HA3 GLY 94 + HE1 HIS 351 far 0 85 0 - 9.9-19.9 Violated in 19 structures by 2.34 A. Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB2 CYS 49 + HE1 HIS 51 far 0 95 0 - 8.7-12.1 HB2 CYS 49 + HE1 HIS 351 far 0 95 0 - 9.4-18.0 Violated in 20 structures by 4.80 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.13 A increased from 4.56 A): 1 out of 4 assignments used, quality = 0.76: HB3 HIS 51 + HE1 HIS 51 OK 76 81 100 94 4.7-5.0 5.3=89, 784/7.4=31, 8.8/64=20 HB3 HIS 51 - HE1 HIS 351 far 6 81 8 - 4.7-13.3 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 8.7-13.0 HB3 CYS 49 - HE1 HIS 351 far 0 96 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.33: QG GLU 53 + HE1 HIS 51 OK 33 90 40 91 2.7-5.4 2.5/260=52, 3.3/64=46, 2089/4.2=35, 2092=31 QG GLU 53 - HE1 HIS 351 lone 0 90 23 2 2.7-7.4 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 8.2-18.5 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 8.9-12.4 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 9.9-15.2 Violated in 16 structures by 1.24 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 0 out of 8 assignments used, quality = 0.00: HB2 GLU 53 + HE1 HIS 51 poor 18 78 23 - 3.7-5.3 HB2 GLU 53 + HE1 HIS 351 far 6 78 8 - 4.2-10.4 HB3 GLU 60 + HE1 HIS 351 far 0 98 0 - 5.8-9.1 QB GLU 54 + HE1 HIS 51 far 0 78 0 - 5.9-8.4 QB GLU 54 + HE1 HIS 351 far 0 78 0 - 6.7-12.3 HB3 PRO 98 + HE1 HIS 51 far 0 99 0 - 6.8-18.7 HB3 GLU 60 + HE1 HIS 51 far 0 98 0 - 7.1-10.2 QB ARG 123 + HE1 HIS 51 far 0 78 0 - 9.9-13.9 Violated in 18 structures by 0.65 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.87: HB3 GLU 53 + HE1 HIS 51 OK 87 99 95 93 2.1-3.9 2.5/258=79, 3.0/64=65 HB3 GLU 53 - HE1 HIS 351 far 10 99 10 - 4.1-10.8 QB ARG 48 - HE1 HIS 51 far 0 100 0 - 8.7-13.6 QB ARG 48 - HE1 HIS 351 far 0 100 0 - 9.2-13.1 Violated in 5 structures by 0.07 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.4=100 HB2 PHE 47 - QE PHE 50 far 14 93 15 - 4.4-7.5 HB2 PHE 50 - QE PHE 350 far 11 63 18 - 3.6-9.8 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 6.1-12.1 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.56 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.78: QB TYR 52 + QE PHE 50 OK 78 87 90 100 1.5-5.1 2.5/72=86, 2065=56, 1602/266=53, 2059/8164=53...(9) QB TYR 52 - QE PHE 350 far 9 87 10 - 3.0-8.2 Violated in 4 structures by 0.08 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 HB3 PHE 50 - QE PHE 350 poor 17 100 30 57 3.1-10.1 2008/8164=50, 2011/272=8, 2020=6 HB2 CYS 69 - QE PHE 350 far 0 89 0 - 7.5-13.6 HD3 ARG 44 - QE PHE 50 far 0 97 0 - 8.4-12.5 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 8.8-12.0 HD3 ARG 44 - QE PHE 350 far 0 97 0 - 9.4-14.7 Violated in 2 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 9 assignments used, quality = 0.58: HB2 GLN 64 + QE PHE 50 OK 58 99 63 93 1.9-5.4 275/2.2=57, ~276=40, 2330/71=33, 1.8/265=26...(10) HB2 GLN 64 - QE PHE 350 far 0 99 0 - 5.2-8.2 QG GLU 54 - QE PHE 50 far 0 68 0 - 6.3-10.6 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 6.5-8.1 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 7.1-10.2 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 7.4-11.5 HG2 PRO 97 - QE PHE 350 far 0 99 0 - 8.7-13.4 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.7-11.4 QG GLU 54 - QE PHE 350 far 0 68 0 - 10.0-12.5 Violated in 5 structures by 0.49 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 4.75 A increased from 3.80 A): 2 out of 12 assignments used, quality = 0.92: HB3 GLN 64 + QE PHE 50 OK 81 98 83 100 3.3-5.5 1.8/264=96, 276/2.2=69, 2332/71=66, ~275=60...(9) HB2 GLU 60 + QE PHE 50 OK 57 73 90 86 1.7-4.3 5.6/266=49, 5.9/71=43, 3.0/8131=38, 7.5/78=23 HB2 GLU 60 - QE PHE 350 poor 19 73 50 53 2.1-4.7 5.7/84=40, 3.0/8131=12, 276/2.2=10 QG GLU 53 - QE PHE 50 far 0 100 0 - 5.1-6.6 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.3-9.6 QG GLU 90 - QE PHE 350 far 0 97 0 - 5.4-12.7 HB3 GLN 64 - QE PHE 350 far 0 98 0 - 5.9-8.5 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 6.1-10.8 QG GLU 53 - QE PHE 350 far 0 100 0 - 6.9-10.2 HB2 LEU 68 - QE PHE 350 far 0 95 0 - 8.2-14.8 QB GLU 67 - QE PHE 350 far 0 63 0 - 8.7-10.4 QG GLU 90 - QE PHE 50 far 0 97 0 - 8.8-12.9 Violated in 3 structures by 0.06 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 8 assignments used, quality = 0.84: QB ALA 61 + QE PHE 50 OK 84 96 90 98 1.3-2.2 2.1/71=57, 1667=56, 277/2.2=55, 1598/271=31...(10) QB ALA 61 - QE PHE 350 far 2 96 3 - 3.5-5.9 QB ARG 46 - QE PHE 50 far 0 85 0 - 6.6-9.4 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 7.0-10.0 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 7.0-11.3 QB ARG 46 - QE PHE 350 far 0 85 0 - 8.7-13.7 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.8-13.5 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 8.8-12.5 Violated in 11 structures by 0.13 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.84 A increased from 3.87 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 1.2-4.6 278/2.2=98, 1712/271=68, 1723=62, 1714/4.4=52...(12) QB ALA 95 + QE PHE 350 OK 47 100 48 100 1.5-5.6 8165/2.2=99, 8164=92, 8166/2071=23, 2051/8.6=17...(10) QG ARG 66 - QE PHE 50 far 5 71 8 - 4.6-9.8 QG ARG 48 - QE PHE 350 far 5 100 5 - 5.0-9.1 QG ARG 48 - QE PHE 50 far 2 100 3 - 4.4-9.4 QG ARG 66 - QE PHE 350 far 0 71 0 - 7.3-10.1 HG LEU 45 - QE PHE 50 far 0 100 0 - 7.5-14.1 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.5-11.6 HG LEU 45 - QE PHE 350 far 0 100 0 - 9.8-15.5 QB ALA 43 - QE PHE 350 far 0 99 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 7.9-9.2 QB ALA 55 + QE PHE 350 far 0 98 0 - 8.2-10.5 QB ALA 102 + QE PHE 50 far 0 100 0 - 8.9-14.1 Violated in 20 structures by 3.72 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QE PHE 50 far 5 100 5 - 3.2-6.8 QD1 LEU 68 + QE PHE 350 far 0 100 0 - 6.2-11.2 Violated in 20 structures by 2.49 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.22: HG LEU 65 + QE PHE 50 OK 22 100 23 100 1.6-6.0 2.1/271=72, 2.1/272=53, 8144/266=50, ~284=49...(9) QD2 LEU 68 - QE PHE 50 far 0 99 0 - 4.7-9.1 HG LEU 65 - QE PHE 350 far 0 100 0 - 4.8-10.6 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.0-8.4 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 7.1-12.1 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 7.9-11.4 QD2 LEU 68 - QE PHE 350 far 0 99 0 - 8.6-12.8 QG2 VAL 119 - QE PHE 350 far 0 98 0 - 8.6-11.2 Violated in 14 structures by 0.78 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.42: QD1 LEU 65 + QE PHE 50 OK 42 100 43 100 1.8-5.5 284/2.2=79, 2.1/270=69, 1598/266=55, 2.1/272=52...(11) QD1 LEU 65 - QE PHE 350 far 2 100 3 - 4.0-8.1 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 6.9-10.9 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 7.2-10.4 QD2 LEU 45 - QE PHE 350 far 0 65 0 - 7.4-12.2 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 8.0-12.1 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 8.3-12.7 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 8.6-11.2 Violated in 9 structures by 0.32 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.37 A increased from 4.12 A): 1 out of 4 assignments used, quality = 0.85: QD2 LEU 65 + QE PHE 50 OK 85 100 85 100 2.0-4.3 2403/2.2=83, 2.1/271=82, 2.1/270=80, ~284=57...(18) QD2 LEU 65 - QE PHE 350 poor 17 100 28 63 3.6-8.5 1711/8164=57, 2011/263=7, 8169/1723=5, 1597/1667=4 HG2 ARG 44 - QE PHE 50 far 0 100 0 - 7.2-13.2 HG2 ARG 44 - QE PHE 350 far 0 100 0 - 8.7-15.3 Violated in 0 structures by 0.00 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.5=100 HB2 PHE 47 - QD PHE 50 lone 2 99 23 11 2.6-6.0 2359/2403=6, ~59=5 HB2 PHE 50 - QD PHE 350 far 0 81 0 - 5.0-7.9 HB2 PHE 47 - QD PHE 350 far 0 99 0 - 7.5-10.4 QD ARG 46 - QD PHE 50 far 0 68 0 - 7.7-9.8 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 5 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.5=100 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 4.1-8.1 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 7.3-11.3 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.9-11.1 HB2 CYS 69 - QD PHE 350 far 0 57 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.36 A increased from 4.10 A): 1 out of 8 assignments used, quality = 0.94: HB2 GLN 64 + QD PHE 50 OK 94 100 95 99 1.7-4.4 264/2.2=81, 1.8/276=76, 786/75=38, ~265=24...(10) HB2 GLN 64 - QD PHE 350 far 10 100 10 - 3.8-6.3 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 6.7-8.4 QG GLU 54 - QD PHE 50 far 0 83 0 - 8.1-11.4 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 8.6-10.1 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 8.9-11.1 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 9.0-12.7 HG3 GLU 67 - QD PHE 350 far 0 57 0 - 9.4-11.5 Violated in 1 structures by 0.00 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 15 assignments used, quality = 0.43: HB3 GLN 64 + QD PHE 50 OK 43 100 48 91 1.9-5.0 1.8/275=63, ~264=47, 265/2.2=23, 7.0/2403=17...(7) HB3 GLN 64 - QD PHE 350 far 7 100 8 - 4.0-6.4 QB GLN 59 - QD PHE 350 far 7 65 10 - 3.8-5.7 HB2 GLU 60 - QD PHE 350 poor 6 97 23 29 3.2-5.5 2253/6.9=17, ~8131=6, 265/2.2=5, 4.1/869=3 HB2 GLU 60 - QD PHE 50 far 2 97 3 - 3.9-6.2 QG GLU 90 - QD PHE 350 far 0 100 0 - 5.3-12.9 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 5.6-9.0 QG GLU 53 - QD PHE 50 far 0 90 0 - 5.7-7.3 QB GLU 67 - QD PHE 50 far 0 92 0 - 5.9-9.1 QG GLU 53 - QD PHE 350 far 0 90 0 - 6.7-9.5 QB GLN 59 - QD PHE 50 far 0 65 0 - 6.7-8.4 QB GLU 67 - QD PHE 350 far 0 92 0 - 7.0-8.8 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.3-11.7 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 9.4-13.0 QB GLN 71 - QD PHE 50 far 0 100 0 - 10.0-12.0 Violated in 8 structures by 0.15 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.93: QB ALA 61 + QD PHE 50 OK 93 96 98 99 1.8-3.2 266/2.2=76, 1666=51, 1598/284=44, ~71=39...(12) QB ALA 61 - QD PHE 350 far 0 96 0 - 4.5-5.9 QB ARG 46 - QD PHE 50 far 0 85 0 - 5.1-7.7 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 7.5-10.7 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 8.7-10.5 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 9.0-12.5 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 9.6-13.5 QB ARG 46 - QD PHE 350 far 0 85 0 - 10.0-11.8 Violated in 6 structures by 0.05 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.31: QB ALA 95 + QD PHE 50 OK 31 97 35 90 1.8-4.0 1722=65, 1714/2.5=25, 1711/2403=25, 2008/2.5=24...(10) QB ALA 95 - QD PHE 350 far 12 97 13 - 3.0-5.5 QG ARG 48 - QD PHE 350 far 0 100 0 - 3.7-7.2 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.1-7.5 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.1-8.4 HG LEU 45 - QD PHE 50 far 0 99 0 - 8.1-12.2 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.8-10.2 Violated in 6 structures by 0.18 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QD PHE 50 far 7 100 8 - 2.5-5.5 QD1 LEU 68 + QD PHE 350 far 0 100 0 - 6.7-9.7 Violated in 20 structures by 2.12 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.94 A increased from 3.32 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 65 + QD PHE 50 OK 87 100 88 100 1.4-3.5 2403=100, 2.1/284=79, 2011/2.5=57, 1711/278=53...(18) QD2 LEU 65 - QD PHE 350 far 2 100 3 - 4.2-7.2 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 6.7-12.2 HG2 ARG 44 - QD PHE 350 far 0 100 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 65 + QD PHE 50 poor 20 100 20 - 2.0-5.3 QD2 LEU 68 + QD PHE 50 far 0 99 0 - 4.4-7.7 HG LEU 65 + QD PHE 350 far 0 100 0 - 5.4-9.3 QD2 LEU 87 + QD PHE 350 far 0 68 0 - 7.8-11.3 QD2 LEU 87 + QD PHE 50 far 0 68 0 - 7.9-11.0 QG2 VAL 119 + QD PHE 50 far 0 98 0 - 8.6-10.1 QD2 LEU 68 + QD PHE 350 far 0 99 0 - 8.7-11.1 QG2 VAL 119 + QD PHE 350 far 0 98 0 - 9.9-11.6 Violated in 14 structures by 0.55 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 8 assignments used, quality = 0.27: QD1 LEU 65 + QD PHE 50 OK 27 100 28 100 1.8-4.9 2396=85, 2.1/2403=61, 271/2.2=56, 1598/277=40...(16) QD1 LEU 65 - QD PHE 350 far 0 100 0 - 4.2-7.3 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 7.1-9.1 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 8.0-12.0 QD2 LEU 45 - QD PHE 350 far 0 65 0 - 8.0-10.5 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.1-10.1 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 8.5-10.8 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 9.5-12.7 Violated in 14 structures by 0.45 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 1 out of 7 assignments used, quality = 0.23: HD2 ARG 66 + HZ PHE 347 OK 23 87 48 56 2.5-6.2 ~308=17, ~2434=14, 2436/2.2=13, ~2432=12...(7) HD2 ARG 66 - HZ PHE 47 far 2 87 3 - 4.8-11.2 HA CYS 69 - HZ PHE 47 far 0 98 0 - 5.3-7.2 HB2 PHE 92 - HZ PHE 47 far 0 100 0 - 6.3-8.1 HB2 PHE 92 - HZ PHE 347 far 0 100 0 - 7.4-10.2 HA CYS 69 - HZ PHE 347 far 0 98 0 - 8.1-10.7 HB2 CYS 49 - HZ PHE 47 far 0 68 0 - 9.8-11.0 Violated in 3 structures by 0.09 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 7.2-10.5 HG2 PRO 112 + HZ PHE 347 far 0 100 0 - 7.3-9.3 Violated in 20 structures by 3.40 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.52: QB GLN 91 + HZ PHE 47 OK 52 93 60 93 1.4-3.4 2.5/87=46, 2.5/295=41, 3.3/85=39, 314/2.2=34...(8) HB3 LEU 87 - HZ PHE 47 poor 15 98 23 68 3.0-5.3 4.2/321=31, 5.8/88=23, 314/2.2=20, 3103=14...(7) QB GLN 91 - HZ PHE 347 far 0 93 0 - 4.5-7.8 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 5.2-10.0 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 6 assignments used, quality = 0.00: HB VAL 88 + HZ PHE 47 far 11 85 13 - 3.6-6.4 HB2 LEU 87 + HZ PHE 47 far 2 92 3 - 4.3-6.1 HB VAL 88 + HZ PHE 347 far 2 85 3 - 3.6-7.6 HB2 LEU 87 + HZ PHE 347 far 0 92 0 - 6.6-11.1 HG2 GLU 41 + HZ PHE 47 far 0 68 0 - 6.8-9.3 HG3 GLU 60 + HZ PHE 347 far 0 96 0 - 9.2-12.1 Violated in 14 structures by 0.21 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 5.21 A increased from 4.17 A): 3 out of 5 assignments used, quality = 0.95: QD2 LEU 65 + HZ PHE 47 OK 87 100 88 100 1.4-4.2 ~317=73, 2404/3.8=72, 2405/2.2=68, 2.1/292=67...(16) HG2 ARG 44 + HZ PHE 47 OK 38 100 48 81 2.6-8.4 ~312=31, 4.0/1842=23, 319/2.2=23, 303/3.8=21...(9) QD2 LEU 65 + HZ PHE 347 OK 34 100 43 80 3.4-6.5 2.1/292=30, 2405/2.2=22, 8.8/285=20, ~2397=18...(9) HG2 ARG 44 - HZ PHE 347 far 0 100 0 - 6.0-11.0 Violated in 0 structures by 0.00 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.64: QD1 LEU 65 + HZ PHE 47 OK 53 98 55 98 1.7-4.3 304/3.8=50, ~317=46, 2397/2.2=46, ~2405=30...(14) QD1 LEU 65 + HZ PHE 347 OK 23 98 43 56 2.1-5.5 2397/2.2=17, ~2405=10, 2.1/291=9, ~319=8...(10) QD1 LEU 87 - HZ PHE 47 far 0 76 0 - 4.4-6.5 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.9-8.0 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 6.0-9.1 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 8.0-9.6 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 8.0-10.2 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 8.4-11.2 HG LEU 73 - HZ PHE 47 far 0 60 0 - 9.5-11.8 Violated in 2 structures by 0.03 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 347 far 6 76 8 - 2.6-6.1 QG1 VAL 88 + HZ PHE 47 far 0 76 0 - 4.4-5.8 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 7.0-9.9 Violated in 17 structures by 0.59 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 + HZ PHE 347 poor 18 92 20 - 1.9-5.1 QG2 VAL 88 + HZ PHE 47 far 0 92 0 - 4.3-5.4 Violated in 14 structures by 0.34 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 9 assignments used, quality = 0.30: HG3 GLN 91 + HZ PHE 47 OK 30 63 53 93 2.5-5.8 2.5/288=62, 3.9/87=48, 5.2/85=36, ~314=29...(6) HB3 LEU 62 - HZ PHE 347 lone 6 99 35 17 3.1-8.4 ~2310=17 HG3 GLN 91 - HZ PHE 347 far 0 63 0 - 5.1-8.4 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 5.4-8.7 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.8-10.1 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 8.5-11.1 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 8.9-11.6 QG2 THR 56 - HZ PHE 47 far 0 73 0 - 9.5-11.7 Violated in 9 structures by 0.28 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 11 assignments used, quality = 0.00: HG LEU 87 + HZ PHE 47 far 2 99 3 - 3.9-8.0 HB3 GLU 41 + HZ PHE 47 far 0 99 0 - 4.1-6.3 QB ARG 48 + HZ PHE 47 far 0 85 0 - 5.0-7.1 HG LEU 86 + HZ PHE 47 far 0 100 0 - 5.6-10.1 QB ARG 48 + HZ PHE 347 far 0 85 0 - 6.4-11.1 HG LEU 87 + HZ PHE 347 far 0 99 0 - 6.6-10.8 HG LEU 84 + HZ PHE 47 far 0 89 0 - 8.0-12.5 HG3 PRO 112 + HZ PHE 347 far 0 83 0 - 8.1-10.3 HG LEU 86 + HZ PHE 347 far 0 100 0 - 8.5-11.7 HG LEU 84 + HZ PHE 347 far 0 89 0 - 8.7-14.5 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 8.9-12.2 Violated in 20 structures by 0.65 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 6 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 4 81 5 - 3.1-5.5 HB2 PHE 47 - QD PHE 347 far 0 99 0 - 4.3-7.2 QD ARG 46 - QD PHE 47 far 0 68 0 - 6.1-6.8 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 6.3-9.0 QD ARG 46 - QD PHE 347 far 0 68 0 - 9.8-12.3 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 6 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.6 2.4=100 HD3 ARG 66 - QD PHE 347 far 14 97 15 - 2.4-6.3 HD3 ARG 66 - QD PHE 47 far 2 97 3 - 3.5-8.9 HB3 PHE 47 - QD PHE 347 far 0 93 0 - 4.6-7.5 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.4-8.4 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 8.4-10.3 QB TYR 52 + QD PHE 347 far 0 93 0 - 9.6-11.3 Violated in 20 structures by 4.63 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.2-11.0 HG2 PRO 112 + QD PHE 347 far 0 100 0 - 9.8-11.7 Violated in 20 structures by 4.78 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.97 A increased from 3.74 A): 1 out of 9 assignments used, quality = 0.92: HB2 LEU 68 + QD PHE 47 OK 92 99 93 100 1.5-4.3 3.1/306=61, 2519=57, 1.8/2523=57, 3.1/2530=40...(14) HB3 GLN 64 - QD PHE 347 far 8 63 13 - 4.0-5.9 HB3 GLN 64 - QD PHE 47 far 5 63 8 - 3.0-7.2 QG GLU 90 - QD PHE 47 far 2 60 3 - 4.1-9.4 QG GLU 90 - QD PHE 347 far 0 60 0 - 4.3-11.8 HB2 LEU 68 - QD PHE 347 far 0 99 0 - 5.4-8.5 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.6-7.9 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 7.5-9.5 QB GLN 71 - QD PHE 347 far 0 63 0 - 8.4-10.2 Violated in 1 structures by 0.02 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 5.04 A increased from 4.24 A): 1 out of 9 assignments used, quality = 0.95: HB3 LEU 65 + QD PHE 47 OK 95 97 98 100 1.5-5.3 3.0/305=88, 3.1/304=83, 3.0/102=83, 315/2.2=80...(18) HB3 LEU 65 - QD PHE 347 far 7 97 8 - 4.5-8.4 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 5.8-10.9 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 6.5-9.3 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 8.1-10.6 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 8.6-12.0 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.7-11.8 Violated in 1 structures by 0.03 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 4.43 A increased from 3.54 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.2-4.5 2404=98, 2.1/305=87, 2.1/304=84, 4.0/102=56...(19) HG2 ARG 44 + QD PHE 47 OK 41 100 53 79 2.0-5.6 3.0/1837=45, ~312=22, 319/2.2=19, 6.3/103=18...(8) QD2 LEU 65 - QD PHE 347 far 7 100 8 - 4.1-7.4 HG2 ARG 44 - QD PHE 347 far 0 100 0 - 5.2-10.2 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 1 out of 12 assignments used, quality = 0.47: QD1 LEU 65 + QD PHE 47 OK 47 100 48 100 3.1-5.1 2.1/305=74, 2.1/2404=60, 2397/2.2=45, 4.0/102=45...(18) QD2 LEU 45 - QD PHE 47 far 11 65 18 - 3.7-5.5 QD1 LEU 65 - QD PHE 347 far 5 100 5 - 3.7-7.5 QD1 LEU 87 - QD PHE 47 far 0 89 0 - 4.5-6.7 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 4.8-8.7 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 6.8-9.2 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.5-9.5 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 7.6-10.8 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 7.7-11.1 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 10.0-11.9 Violated in 17 structures by 0.30 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 1 out of 6 assignments used, quality = 0.34: HG LEU 65 + QD PHE 47 OK 34 98 35 100 2.0-6.0 2.1/304=64, 317/2.2=60, 2.1/2404=53, 3.7/102=44...(15) QD2 LEU 68 - QD PHE 47 far 8 100 8 - 2.2-5.1 HG LEU 65 - QD PHE 347 far 0 98 0 - 4.3-8.9 QD2 LEU 68 - QD PHE 347 far 0 100 0 - 4.6-7.1 Violated in 18 structures by 0.67 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.7-3.3 3.1/301=52, 2511=47, 3.1/2523=40, 1975/101=39...(17) QD1 LEU 68 - QD PHE 347 far 8 78 10 - 3.0-8.1 Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 - QD PHE 347 poor 15 93 33 49 2.0-4.5 2432/2.2=9, ~308=9, ~2437=8, 3235/2.5=8...(11) QB ALA 63 - QD PHE 347 poor 9 63 40 38 2.9-5.2 1974/3.7=36, 6.1/96=2 QG ARG 66 - QD PHE 47 far 0 93 0 - 4.2-6.8 QB ALA 63 - QD PHE 47 far 0 63 0 - 6.2-8.2 QG ARG 74 - QD PHE 47 far 0 98 0 - 8.2-11.7 Violated in 1 structures by 0.00 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A): 2 out of 8 assignments used, quality = 0.89: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HD3 ARG 66 + QE PHE 347 OK 37 89 48 88 1.4-5.3 ~285=54, ~307=35, 2.5/2432=14, 3.2/2437=12...(15) HB3 PHE 47 - QE PHE 347 far 12 83 15 - 4.3-6.4 HD3 ARG 66 - QE PHE 47 far 2 89 3 - 4.0-9.2 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.6-7.4 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 6.1-9.0 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.6-8.6 HB2 CYS 49 - QE PHE 347 far 0 68 0 - 8.6-11.8 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 4 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 47 - QE PHE 347 far 16 93 18 - 4.1-5.8 HB2 PHE 50 - QE PHE 47 far 5 63 8 - 4.0-5.7 HB2 PHE 50 - QE PHE 347 far 0 63 0 - 5.4-8.1 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 2 assignments used, quality = 0.00: QB TYR 52 + QE PHE 47 far 0 65 0 - 7.7-9.5 QB TYR 52 + QE PHE 347 far 0 65 0 - 8.6-10.3 Violated in 20 structures by 4.24 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.92 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.86: HB3 CYS 69 + QE PHE 47 OK 86 93 93 99 3.6-5.4 2542/2.2=59, ~2547=56, 8232/316=55, 986/91=53...(13) HB3 CYS 69 - QE PHE 347 far 0 93 0 - 5.7-8.5 HG2 PRO 112 - QE PHE 47 far 0 93 0 - 7.0-9.6 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 7.6-10.9 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 7.7-9.5 Violated in 3 structures by 0.06 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 2 out of 6 assignments used, quality = 0.59: HD3 ARG 44 + QE PHE 47 OK 38 98 50 78 1.7-4.3 ~1837=32, 1149/1843=26, 3.0/319=14, 1832/2.2=13...(12) HB2 CYS 69 + QE PHE 47 OK 34 100 35 96 2.1-5.6 1.8/311=53, 2547/2.2=50, 2552/91=33, ~2542=32...(14) HB3 PHE 50 - QE PHE 47 far 2 92 3 - 3.3-5.8 HD3 ARG 44 - QE PHE 347 far 0 98 0 - 5.1-8.3 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 5.4-8.8 HB3 PHE 50 - QE PHE 347 far 0 92 0 - 6.1-8.3 Violated in 2 structures by 0.01 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 9 assignments used, quality = 0.00: QB ALA 61 + QE PHE 47 far 2 87 3 - 4.1-5.1 QB ALA 61 + QE PHE 347 far 0 87 0 - 5.3-7.4 QB ARG 46 + QE PHE 47 far 0 95 0 - 5.6-6.7 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.9-9.3 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 7.4-9.2 QB ARG 46 + QE PHE 347 far 0 95 0 - 7.9-9.8 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 8.2-10.1 HB3 GLU 81 + QE PHE 47 far 0 63 0 - 8.5-16.4 HB2 ARG 74 + QE PHE 47 far 0 97 0 - 8.6-12.6 Violated in 20 structures by 1.17 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 7 assignments used, quality = 0.66: QB GLN 91 + QE PHE 47 OK 51 100 53 97 1.4-2.6 288/2.2=50, 3.3/98=42, ~87=32, ~295=28...(13) HB3 LEU 87 + QE PHE 47 OK 30 100 50 59 2.7-5.1 5.8/95=25, 3103/2.2=18, 6.7/316=15, 6.7/2762=9...(6) QB GLN 91 - QE PHE 347 far 2 100 3 - 4.1-6.3 HB3 LEU 87 - QE PHE 347 far 0 100 0 - 5.3-7.7 HB3 MET 83 - QE PHE 47 far 0 78 0 - 9.8-13.0 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 10 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.4-3.7 3.0/317=63, 302/2.2=46, 3.1/2397=38, 3.1/2405=37...(19) HB3 LEU 65 - QE PHE 347 poor 17 97 25 70 2.6-6.7 3.1/2397=14, 3.1/2405=12, 3.0/93=10, ~292=10...(16) HB3 LEU 62 - QE PHE 347 far 7 71 10 - 3.7-8.8 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 6.0-8.6 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.5-8.8 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 6.7-10.4 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.7-10.4 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 9.1-11.3 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 4 assignments used, quality = 0.87: QG2 VAL 88 + QE PHE 47 OK 87 97 90 99 3.0-4.2 3.2/95=67, 8232/311=44, ~88=43, ~3153=39...(13) QG2 VAL 88 - QE PHE 347 poor 12 97 23 55 2.7-5.4 3148/2310=24, 3145/2437=10, 2.1/2762=9, 3144/2432=8...(8) Violated in 0 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.41: HG LEU 65 + QE PHE 47 OK 41 78 53 100 1.1-4.7 305/2.2=60, 3.0/315=45, 2.1/2397=41, 2.1/2405=40...(15) HG LEU 65 - QE PHE 347 poor 18 78 23 - 2.0-7.0 QD2 LEU 68 - QE PHE 47 far 2 95 3 - 2.7-6.6 QD2 LEU 68 - QE PHE 347 far 0 95 0 - 5.1-7.5 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 6.5-8.7 Violated in 17 structures by 1.03 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 4.33 A increased from 3.85 A): 2 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + QE PHE 47 OK 93 98 95 100 1.7-3.9 2.1/317=85, 304/2.2=79, 2397=72, 3.1/315=57...(22) QD1 LEU 65 + QE PHE 347 OK 35 98 40 90 1.7-5.7 2397=26, 292/2.2=24, 8282/2762=22, 7.0/2342=17...(18) QD1 LEU 87 - QE PHE 47 poor 18 76 28 86 3.7-5.9 6.3/95=29, 3.1/314=25, 2560/311=24, 6.6/316=22...(13) QD1 LEU 87 - QE PHE 347 far 2 76 3 - 4.3-8.1 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.1-7.9 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 6.5-8.6 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 7.5-10.3 HG LEU 73 - QE PHE 47 far 0 60 0 - 8.0-11.0 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 8.2-10.1 HG LEU 73 - QE PHE 347 far 0 60 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 4.32 A increased from 3.64 A): 3 out of 6 assignments used, quality = 0.96: QD2 LEU 65 + QE PHE 47 OK 90 100 90 100 1.1-3.5 2.1/317=84, 2404/2.2=71, 2405=69, 3.1/315=56...(21) HG2 ARG 44 + QE PHE 47 OK 40 100 48 85 1.3-6.6 3.0/312=36, 4.0/1843=34, ~1837=30, 303/2.2=20...(10) QD2 LEU 65 + QE PHE 347 OK 30 100 35 84 2.9-5.9 2405=22, 2.1/2397=20, 7.0/2342=17, ~292=16...(16) HG2 ARG 44 - QE PHE 347 far 0 100 0 - 4.9-9.5 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 5.48 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.97: H HIS 51 + HD2 HIS 51 OK 97 100 98 100 2.2-5.4 782/4.0=84, 5.8=83, 784/4.0=79, 6.3/69=43...(8) H THR 56 - HD2 HIS 351 far 12 100 13 - 4.3-9.9 H THR 56 - HD2 HIS 51 far 12 100 13 - 4.9-7.7 H HIS 51 - HD2 HIS 351 far 10 100 10 - 4.8-11.6 H ALA 63 - HD2 HIS 351 far 0 99 0 - 8.7-12.5 H ALA 63 - HD2 HIS 51 far 0 99 0 - 9.2-12.5 Violated in 5 structures by 0.02 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.24: H VAL 88 + HZ PHE 47 OK 24 99 25 99 4.0-6.0 3.0/88=84, ~95=45, ~3154=44, ~3154=43...(9) H VAL 88 - HZ PHE 347 far 0 99 0 - 5.5-8.8 H GLU 113 - HZ PHE 347 far 0 73 0 - 8.9-12.2 Violated in 16 structures by 0.70 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 1.5-2.3 4.3=100 H ARG 48 - QD PHE 347 far 0 87 0 - 5.5-9.3 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 HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 3.6-9.0 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 5.8-10.1 Violated in 0 structures by 0.00 A. Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HH2 TRP 72 - HZ3 TRP 372 far 0 100 0 - 3.6-9.0 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 5.5-9.0 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 5.7-8.0 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 8 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 372 far 6 78 8 - 3.7-8.7 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 QE PHE 47 - HE3 TRP 72 far 0 87 0 - 5.5-9.4 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 5.8-10.1 H GLU 67 - HE3 TRP 372 far 0 100 0 - 6.1-9.5 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.0-8.6 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 8.9-12.2 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 2 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.3-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 3 100 3 - 4.3-8.2 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; 4.09 A): 3 out of 24 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-2.7 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 82 90 100 91 3.6-4.1 5.1=52, 2212/3.0=52, 837/6.4=20, 2213/3.6=20...(7) QB GLN 71 - HA GLU 67 poor 18 81 23 - 2.9-5.7 QB GLN 59 - HA GLU 360 far 2 90 3 - 3.8-5.8 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.7-6.7 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 4.9-7.1 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.0-8.2 QG GLU 53 - HA GLU 360 far 0 65 0 - 6.2-8.9 QB GLN 71 - HA GLU 367 far 0 81 0 - 6.2-8.8 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 6.4-10.4 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.8-8.3 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.1-11.1 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.3-10.4 QG GLU 90 - HA GLU 367 far 0 82 0 - 8.3-12.7 QB GLU 67 - HA GLU 367 far 0 92 0 - 8.5-11.0 QB GLU 85 - HA GLU 67 far 0 92 0 - 8.6-11.8 HG3 PRO 40 - HA GLU 367 far 0 81 0 - 8.6-11.4 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 8.9-12.6 QG GLU 90 - HA GLU 360 far 0 93 0 - 8.9-15.8 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.3-11.6 HB3 GLN 64 - HA GLU 367 far 0 81 0 - 9.7-13.4 HB2 PRO 112 - HA GLU 67 far 0 53 0 - 9.8-12.3 QG GLU 90 - HA GLU 67 far 0 82 0 - 9.9-13.7 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 8 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.1-3.4 3.7=100 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 5.1-8.3 HB2 PRO 58 - HA GLU 360 far 0 94 0 - 5.1-8.9 HG2 GLU 81 - HA GLU 67 far 0 86 0 - 6.0-13.5 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 6.9-8.3 HG2 GLU 76 - HA GLU 367 far 0 73 0 - 9.8-14.6 HG2 GLU 85 - HA GLU 67 far 0 79 0 - 9.8-12.8 HG2 GLU 76 - HA GLU 67 far 0 73 0 - 9.8-14.7 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 8 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 far 2 89 3 - 4.1-7.5 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.8-9.9 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 6.0-11.7 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 8.7-13.2 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 20 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 413 far 5 63 8 - 3.0-9.1 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.2-8.5 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 5.3-11.9 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.1-11.2 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.2-9.1 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.4-12.4 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.7-15.7 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 7.7-12.7 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.7-8.8 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.0-14.3 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.0-15.0 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.4-11.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 8.4-17.7 HB3 GLN 101 - HB3 GLU 60 far 0 92 0 - 9.2-15.1 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 9.3-14.1 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 9.5-17.6 QB ARG 46 - HB3 GLU 60 far 0 86 0 - 9.7-12.2 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 9.8-13.7 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 23 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLN 82 - HB3 GLU 81 far 16 92 18 - 3.5-5.1 HG LEU 93 - HB3 GLU 413 poor 10 37 28 - 2.2-11.4 QB GLN 82 - HB3 GLU 381 far 9 92 10 - 3.4-11.2 QG PRO 75 - HB2 ARG 74 far 5 50 10 - 3.4-5.8 HB2 PRO 109 - HB3 GLU 413 far 4 30 13 - 3.0-9.4 QB GLU 76 - HB2 ARG 74 far 3 59 5 - 3.8-6.9 QG PRO 75 - HB2 ARG 374 far 3 50 5 - 3.0-9.2 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 4.2-8.5 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 5.0-11.4 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.2-8.5 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 5.3-11.9 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 5.9-11.5 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.1-11.2 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.3-9.1 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.7-15.7 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.0-15.0 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 8.6-14.2 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 9.3-15.3 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 9.5-14.6 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 9.5-17.6 QB GLN 82 - HB2 ARG 374 far 0 74 0 - 9.7-14.2 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.7-3.5 4.0=100 QD1 LEU 87 + HA LEU 84 OK 95 100 95 100 1.2-3.9 3123=100, 3117/2.5=85, 3097/3.0=46, 4.7/3017=45...(21) QD1 LEU 87 + HA LEU 384 OK 21 100 25 82 3.1-6.1 2.1/3124=27, 8270/1923=27, 3115/2940=23, ~3114=19...(10) QD1 LEU 84 - HA LEU 384 far 18 100 18 - 2.8-7.1 ?HB3 LEU 73 - HA LEU 84 poor 16 95 55 31 2.8-4.7 1918/2940=12, 1932/2941=10, 2954/6.3=6, 2968/6.1=5 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 6.4-10.8 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 6.8-10.2 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.3-11.6 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 8.6-11.2 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 10 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 398 far 3 60 5 - 5.2-12.2 QB ARG 123 - HB2 PRO 398 lone 0 92 48 1 3.0-5.9 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 6.5-9.3 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.6-11.8 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.6-11.7 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 8.8-12.1 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 9.1-13.5 HB3 PRO 98 - HB2 PRO 398 far 0 100 0 - 9.3-13.0 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 9.3-13.2 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): 2 out of 5 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 30 60 58 86 1.7-3.1 2.3/1796=55, 3448=27, 3437/2.9=24, 3438/5.3=16...(9) HA GLU 99 - QB ALA 102 far 8 85 10 - 2.6-4.5 HA GLU 99 - QB ALA 402 far 0 85 0 - 9.4-12.0 HA PRO 98 - QB ALA 402 far 0 60 0 - 9.9-11.8 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; 3.81 A): 3 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 48 98 50 98 1.4-3.6 ~2140=38, 2.3/2139=37, ~2131=35, 169/174=33...(13) HG2 PRO 58 + QG1 VAL 419 OK 27 98 38 74 2.0-5.6 157/163=17, 2.3/2139=16, ~2156=15, ~1758=13...(12) HG2 PRO 97 - QG1 VAL 119 far 2 93 3 - 2.2-7.2 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.7-6.2 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.3-8.7 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 6.7-9.9 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 7.3-11.0 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 7.5-11.3 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 8.5-14.1 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 8.6-12.4 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 8.8-11.6 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 9.1-12.1 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.2-10.7 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): 2 out of 8 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 2.3-3.2 3.2=100 HA GLU 53 + QG2 THR 56 OK 27 83 33 99 3.7-6.2 3.3/2078=53, 3.0/2582=50, 3.0/1775=35, 3.0/2081=35...(17) HA GLU 53 - QG2 THR 356 far 14 83 18 - 2.8-6.3 HA THR 56 - QG2 THR 356 far 0 100 0 - 4.3-8.2 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.9-6.1 HA ALA 117 - QG2 THR 56 far 0 96 0 - 5.7-9.9 HA ALA 55 - QG2 THR 356 far 0 68 0 - 6.4-10.0 HA ALA 117 - QG2 THR 356 far 0 96 0 - 8.3-13.7 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 16 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 28 58 63 79 2.7-5.4 2.5/2596=52, 276/2481=45, 6.0/2246=10, 1472=5 HB2 GLU 81 - HA GLU 67 far 7 88 8 - 4.0-13.0 QG PRO 75 - HA GLU 67 far 4 75 5 - 4.2-9.2 HB3 GLU 60 - HA GLU 360 lone 0 100 25 0 3.5-5.7 QB ARG 70 - HA GLU 367 far 0 58 0 - 6.7-10.0 QG PRO 75 - HA GLU 367 far 0 75 0 - 7.2-11.2 HB3 PRO 126 - HA GLU 60 far 0 76 0 - 7.4-24.6 QB GLU 76 - HA GLU 367 far 0 82 0 - 7.6-14.5 QB GLU 76 - HA GLU 67 far 0 82 0 - 8.0-13.8 HG LEU 93 - HA GLU 360 far 0 99 0 - 9.3-14.6 QB GLN 82 - HA GLU 67 far 0 91 0 - 9.4-13.1 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 9.6-12.0 HB3 PRO 97 - HA GLU 360 far 0 57 0 - 9.7-12.0 HB2 GLU 81 - HA GLU 367 far 0 88 0 - 9.8-19.8 QB GLU 54 - HA GLU 360 far 0 94 0 - 10.0-12.7 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.26 A increased from 4.01 A): 2 out of 9 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-3.8 3.7=100 HG2 GLU 67 + HA GLU 67 OK 71 71 100 100 3.6-4.0 4.1=100 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 5.2-8.6 HB2 LEU 87 - HA GLU 367 far 0 55 0 - 5.6-8.7 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 6.0-10.7 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.1-11.1 HG2 GLU 67 - HA GLU 367 far 0 71 0 - 8.8-12.9 HG2 GLN 101 - HA GLU 60 far 0 83 0 - 9.2-14.2 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 9.6-13.3 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 poor 20 100 20 - 4.2-6.1 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 5.4-6.7 Violated in 20 structures by 0.80 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.77: QD1 LEU 96 + QB ALA 115 OK 77 81 98 98 2.4-4.4 3320=57, 165/1688=55, 148/1687=51, 182/178=43...(12) QD1 LEU 96 - QB ALA 415 far 0 81 0 - 5.0-6.7 Violated in 0 structures by 0.00 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.58 A increased from 4.07 A): 1 out of 5 assignments used, quality = 0.46: QD2 LEU 89 + QB ALA 115 OK 46 65 83 85 3.2-5.2 3744/3742=47, 3200/1687=36, 1279/5.7=32, 3199/1263=25...(6) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.4-8.5 QD2 LEU 89 - QB ALA 415 far 0 65 0 - 5.5-8.8 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 7.2-8.9 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.2-11.9 Violated in 2 structures by 0.06 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 2 out of 18 assignments used, quality = 0.84: QD2 LEU 118 + QB ALA 115 OK 64 81 80 100 1.9-4.5 3937/2.1=68, ~3942=61, ~3888=54, 3917/2.9=51...(28) QQG VAL 104 + QB ALA 115 OK 56 78 100 72 1.6-2.4 3591/1679=36, 3580/1688=36, 3579/1687=17, 1.9/1684=10...(7) QD1 LEU 122 - QB ALA 115 far 7 71 10 - 4.3-6.8 QD1 ILE 100 - QB ALA 115 far 5 93 5 - 4.3-6.6 QD2 LEU 118 - QB ALA 415 far 2 81 3 - 4.4-7.5 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.0-7.5 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 5.0-7.4 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 5.2-8.6 QQG VAL 104 - QB ALA 415 far 0 78 0 - 5.4-7.0 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.1-8.4 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 6.2-7.6 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 7.0-8.6 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 7.4-10.3 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.5-8.8 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 7.7-10.1 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 8.7-11.7 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.8-11.2 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 9.6-12.2 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 14 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.8-3.7 2.3/3686=97, 3887/2.1=92, 2.3/1686=81, 2.3/3671=76...(18) HB2 LEU 62 - QB ALA 115 far 7 100 8 - 4.0-8.6 HG LEU 89 - QB ALA 115 far 4 89 5 - 4.3-8.2 HG3 ARG 103 - QB ALA 115 far 2 100 3 - 4.9-10.1 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 5.9-9.2 HG LEU 89 - QB ALA 415 far 0 89 0 - 6.2-11.9 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 6.6-8.7 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 6.7-10.1 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.4-11.1 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 8.8-14.2 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.2-13.6 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 9.3-13.4 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.6-13.8 HG3 ARG 123 - QB ALA 415 far 0 100 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 5 out of 16 assignments used, quality = 0.98: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.0-4.1 2.3/1682=94, 1283/2.9=82, 3686=73, 3.0/1686=59...(16) HG LEU 118 + QB ALA 115 OK 73 73 100 100 1.9-4.1 3888/2.1=92, ~3942=72, ~3937=66, 3913/2.9=50...(14) HB3 PRO 112 + QB ALA 115 OK 44 100 45 99 3.6-5.7 2.3/3742=63, 3795/1680=54, ~3804=48, 158/1688=41...(11) HB2 LEU 93 + QB ALA 115 OK 39 83 53 89 2.2-5.3 6.9/1687=33, 3.1/3253=28, 3.0/1684=25, 3258/3320=20...(10) HB2 LEU 93 + QB ALA 415 OK 33 83 43 93 1.4-6.8 171/178=62, 1280/5.9=47, 158/180=37, ~3299=19...(14) HB3 GLU 113 - QB ALA 415 lone 8 99 48 16 1.7-5.3 3.0/3840=7, 3827/1270=2, 1.8/1684=2, 4.2/1689=1...(6) QB ALA 61 - QB ALA 115 far 7 89 8 - 4.3-7.9 HG LEU 118 - QB ALA 415 far 2 73 3 - 4.9-8.4 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.9-7.1 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.1-8.0 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 6.4-8.6 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 6.6-9.4 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.8-9.1 QB ALA 61 - QB ALA 415 far 0 89 0 - 7.0-9.3 HG LEU 122 - QB ALA 415 far 0 73 0 - 8.8-11.7 HB3 GLU 125 - QB ALA 115 far 0 71 0 - 9.7-13.3 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 14 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 1.6-4.7 1.8/3686=95, 2.3/1682=94, 3704/2.9=75, ~1283=60...(18) HG LEU 93 + QB ALA 115 OK 85 100 93 91 1.8-4.8 3284/1687=44, 3265/3320=39, 2.1/3253=31, ~3293=24...(8) HB VAL 104 + QB ALA 115 OK 25 60 63 68 2.7-4.5 1.9/1681=55, 3589/1679=26, 1197/1199=3 HG LEU 93 - QB ALA 415 poor 14 100 33 42 1.6-7.7 ~3299=24, 3.0/1683=9, ~1286=6, ~3293=5 HB2 GLU 113 - QB ALA 415 lone 4 78 38 14 2.4-6.2 3.0/3840=7, 1.8/1683=3, 4.0/1270=2, 4.2/1689=1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.6-7.0 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.8-8.1 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.9-9.7 HB VAL 104 - QB ALA 415 far 0 60 0 - 7.5-10.6 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 8.6-12.0 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.8-10.3 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 8.8-11.8 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.4-12.6 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 3 out of 21 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.4-4.1 1282/2.9=83, 5.0=70, 3860/982=45, 3857/1263=45...(18) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 2.0-4.0 1.8/1682=95, 2.3/3686=80, 2.3/1686=55, 2.3/1684=54...(17) HB2 PRO 112 + QB ALA 115 OK 34 85 43 95 3.6-5.9 2.3/3742=57, 3793/1680=41, ~3804=41, 3.7/1270=24...(10) HB2 LEU 118 - QB ALA 115 poor 20 100 20 - 3.5-6.3 QB GLU 114 - QB ALA 415 far 7 100 8 - 4.4-7.1 QB GLN 105 - QB ALA 115 far 2 78 3 - 3.9-7.3 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.0-7.3 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 5.1-8.2 QB GLN 59 - QB ALA 415 far 0 99 0 - 5.6-7.5 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.8-7.7 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.1-9.3 QG GLU 90 - QB ALA 415 far 0 76 0 - 6.2-8.7 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 6.5-10.3 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.3-10.0 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.0-10.8 QB GLU 85 - QB ALA 115 far 0 99 0 - 8.3-12.0 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 9.0-12.6 QB GLU 85 - QB ALA 415 far 0 99 0 - 9.1-12.9 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 9.3-12.1 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.4-11.3 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 9.6-13.2 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 8 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.2 2.9=100 H ALA 115 - QB ALA 415 far 5 99 5 - 3.8-6.5 H VAL 104 - QB ALA 115 far 0 97 0 - 4.5-6.0 H GLY 121 - QB ALA 415 far 0 97 0 - 6.3-9.7 H GLY 121 - QB ALA 115 far 0 97 0 - 6.4-7.8 H GLY 128 - QB ALA 115 far 0 92 0 - 8.9-18.2 H VAL 104 - QB ALA 415 far 0 97 0 - 9.0-11.1 H GLY 128 - QB ALA 415 far 0 92 0 - 9.0-22.8 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.50 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.6-2.9 3.6=100 H ALA 116 - QB ALA 415 far 15 100 15 - 3.4-5.8 H GLN 59 - QB ALA 415 far 0 95 0 - 4.9-7.8 H GLN 59 - QB ALA 115 far 0 95 0 - 5.6-7.7 H GLN 101 - QB ALA 115 far 0 99 0 - 5.9-7.8 H LEU 89 - QB ALA 115 far 0 100 0 - 7.2-8.9 H LEU 89 - QB ALA 415 far 0 100 0 - 7.6-11.1 H GLN 101 - QB ALA 415 far 0 99 0 - 8.5-11.0 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 7 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.0-2.9 3.7=100 H ILE 100 - QB ALA 102 far 2 100 3 - 4.4-5.2 QE PHE 47 - QB ALA 42 far 0 67 0 - 6.7-8.2 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 7.0-9.2 H TRP 72 - QB ALA 42 far 0 47 0 - 7.4-8.7 H ILE 100 - QB ALA 402 far 0 100 0 - 8.6-11.1 H GLU 67 - QB ALA 342 far 0 47 0 - 9.5-11.8 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 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-5.0 H GLY 106 - QB ALA 102 far 0 76 0 - 4.6-6.0 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 5.40 A increased from 4.80 A): 3 out of 11 assignments used, quality = 0.96: HB2 PRO 98 + QB ALA 102 OK 75 81 98 96 2.4-3.5 2.3/3448=86, ~3437=55, ~484=20, 8.8/1793=15 QG GLN 105 + QB ALA 102 OK 70 78 90 100 3.4-5.6 1588/2.1=91, ~1587=77, ~496=63, ~1591=62...(10) HG2 GLN 101 + QB ALA 102 OK 45 100 45 100 3.1-5.9 6.1=71, 5.5/1210=66, 3511/5.6=66, 437/5.6=64...(15) HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.5-11.7 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.7-12.8 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 8.7-10.0 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 9.0-11.0 HG2 GLN 101 - QB ALA 402 far 0 100 0 - 9.1-12.7 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.2-11.9 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.7-13.8 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 10.0-12.5 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 95 95 100 100 1.4-3.7 8186/3115=62, 3067/8312=49, 3133/8270=48, 3134/8223=34...(51) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.52 A): 1 out of 10 assignments used, quality = 0.84: QB ALA 63 + HA GLU 60 OK 84 97 100 86 1.9-3.6 911/2247=68, 863/3.0=56, 523=2 ?HB3 LEU 73 - HA GLU 367 far 1 45 3 - 4.7-9.2 QG ARG 74 - HA GLU 67 far 0 55 0 - 5.1-8.4 QB ALA 63 - HA GLU 360 far 0 97 0 - 5.2-6.8 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.9-8.4 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 7.4-10.8 QB ALA 63 - HA GLU 367 far 0 87 0 - 7.6-9.6 QG ARG 74 - HA GLU 367 far 0 55 0 - 8.0-13.2 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 8.8-12.2 Violated in 0 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.09 A): 2 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-2.8 3.0=100 H CYS 69 + HA GLU 67 OK 50 84 65 92 3.2-5.2 959/3.6=56, 199/3.0=34, 987/6.5=22, 6.8=22...(12) H CYS 69 - HA GLU 367 far 6 84 8 - 3.9-7.6 H GLU 60 - HA GLU 360 far 0 100 0 - 5.0-7.5 H CYS 69 - HA GLU 360 far 0 94 0 - 9.7-12.6 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 2 assignments used, quality = 0.61: H VAL 88 + QB LEU 84 OK 61 93 65 100 2.8-5.0 3098/3117=76, 4.2/3001=75, 3020/2.5=74, 5.0/3114=52...(10) H VAL 88 - QB LEU 384 far 7 93 8 - 5.6-8.4 Violated in 18 structures by 0.67 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 4.63 A increased from 3.71 A): 1 out of 5 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 2.7-3.7 88=91, 2.2/3154=85, 321/3.0=64, 1150/3155=48...(10) HZ PHE 47 - HA VAL 388 far 0 96 0 - 5.2-7.7 H LEU 86 - HA VAL 88 far 0 100 0 - 6.2-7.5 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 6.7-11.3 H LEU 86 - HA VAL 388 far 0 100 0 - 7.6-10.3 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 9 assignments used, quality = 0.85: QE PHE 47 + HA VAL 88 OK 85 100 85 100 1.5-3.9 95=96, 2.2/88=81, 316/3.2=46, ~321=32...(11) HZ2 TRP 72 - HA VAL 88 far 15 100 15 - 3.4-6.9 HH2 TRP 72 - HA VAL 88 far 6 63 10 - 2.3-8.0 QE PHE 47 - HA VAL 388 far 0 100 0 - 4.8-7.6 H GLU 67 - HA VAL 88 far 0 87 0 - 5.3-7.6 H GLU 67 - HA VAL 388 far 0 87 0 - 6.7-9.0 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 7.2-8.9 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 7.3-9.4 H TRP 72 - HA VAL 88 far 0 73 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 4.46 A increased from 3.96 A): 1 out of 19 assignments used, quality = 0.97: QD2 LEU 118 + HG3 GLU 114 OK 97 98 100 99 2.4-4.6 3879/1.8=70, 3882/1446=54, 1278/3864=47, 3880/2.5=43...(10) QD1 ILE 100 - QG GLU 54 poor 14 66 38 56 3.3-7.1 237/2190=42, 3486/2191=24 QD1 LEU 93 - HG3 GLU 414 poor 10 60 35 47 1.9-8.8 3287/502=33, 3299/5.4=11, 3880/2.5=7, 3845/7.0=4 QD1 LEU 118 - HG3 GLU 114 far 2 68 3 - 4.5-6.2 QG2 ILE 100 - QG GLU 54 lone 0 98 33 1 3.2-7.5 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 4.9-9.6 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 5.7-10.3 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 5.9-10.1 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 6.1-11.8 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.3-9.9 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 6.6-12.5 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 7.4-12.4 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 7.5-13.3 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 8.3-11.0 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 9.5-13.0 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.5-13.9 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 9.7-14.0 QD1 LEU 93 - QG GLU 354 far 0 58 0 - 9.7-15.5 QD1 LEU 93 - QG GLU 54 far 0 58 0 - 9.7-14.5 Violated in 5 structures by 0.04 A. Peak 8110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 8111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 8118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.98 A increased from 3.75 A): 2 out of 17 assignments used, quality = 0.78: QB GLU 114 + HA ALA 115 OK 67 72 95 97 3.6-3.8 3859/3.0=50, 5.6=37, ~3870=27, ~3865=27...(12) HB2 LEU 118 + HA ALA 115 OK 34 87 40 99 1.9-5.2 3.1/3942=61, 3.0/3888=61, 3.1/3937=47, 4.0/3895=25...(15) QB GLN 59 - HA ALA 116 far 3 65 5 - 3.5-6.2 QB GLN 59 - HA ALA 416 far 2 65 3 - 4.1-5.9 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 5.2-7.4 QB GLU 114 - HA ALA 415 far 0 72 0 - 6.4-9.7 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.4-6.9 HB2 LEU 118 - HA ALA 415 far 0 87 0 - 6.7-10.7 QB GLN 59 - HA ALA 115 far 0 62 0 - 7.0-8.8 QB GLN 59 - HA ALA 415 far 0 62 0 - 7.8-9.7 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 8.1-10.3 QB GLU 114 - HA ALA 416 far 0 75 0 - 8.2-11.4 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 8.2-10.9 QG GLU 90 - HA ALA 416 far 0 100 0 - 9.1-13.4 HB2 LEU 118 - HA ALA 416 far 0 90 0 - 9.2-13.0 QG GLU 90 - HA ALA 415 far 0 98 0 - 9.5-11.9 QG GLU 53 - HA ALA 116 far 0 90 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 8119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 10 assignments used, quality = 0.00: HG2 GLN 101 + HA ALA 416 poor 15 67 23 - 2.4-7.3 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 5.4-9.0 HG2 GLN 101 + HA ALA 415 far 0 65 0 - 6.7-9.1 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 6.8-10.0 QG GLU 99 + HA ALA 416 far 0 97 0 - 8.1-13.2 QG GLU 99 + HA ALA 116 far 0 97 0 - 8.2-10.6 HG3 GLU 60 + HA ALA 116 far 0 99 0 - 9.4-12.1 QG GLU 99 + HA ALA 115 far 0 94 0 - 9.8-11.7 HB VAL 88 + HA ALA 116 far 0 70 0 - 9.9-12.8 HG3 GLU 60 + HA ALA 416 far 0 99 0 - 10.0-12.8 Violated in 20 structures by 2.81 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 13 assignments used, quality = 0.99: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.5-2.8 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.4-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 41 100 43 96 3.3-5.0 840/2.1=47, 3.9/2136=46, ~2197=38, ~8137=25...(15) H GLN 59 - HA ALA 416 far 7 100 8 - 4.3-6.2 H ALA 116 - HA ALA 415 far 0 83 0 - 5.8-8.9 H GLN 101 - HA ALA 116 far 0 98 0 - 6.1-9.6 H GLN 101 - HA ALA 416 far 0 98 0 - 6.3-9.8 H ALA 116 - HA ALA 416 far 0 86 0 - 6.4-8.7 H GLN 59 - HA ALA 415 far 0 98 0 - 7.6-10.5 H GLN 101 - HA ALA 115 far 0 95 0 - 7.7-10.3 H GLN 59 - HA ALA 115 far 0 98 0 - 7.7-9.5 H GLN 101 - HA ALA 415 far 0 95 0 - 9.4-12.9 H LEU 89 - HA ALA 416 far 0 82 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.58 A increased from 4.31 A): 3 out of 8 assignments used, quality = 0.99: H LEU 118 + HA ALA 115 OK 97 97 100 100 2.4-4.1 3921/3942=67, 3912/3888=61, 586=58, 3916/3937=54...(13) H LEU 118 + HA ALA 116 OK 69 99 70 100 3.8-5.0 574/3.6=79, 1694/4.9=58, 8191/1759=45, 8239/3959=45...(13) H GLU 114 + HA ALA 115 OK 28 94 30 100 4.7-5.4 534/3.0=90, 1277/5.6=47, 1689/2.1=43, 6.3=39...(12) H LEU 118 - HA ALA 415 far 0 97 0 - 5.7-8.9 H GLU 114 - HA ALA 116 far 0 97 0 - 6.1-7.3 H GLU 114 - HA ALA 415 far 0 94 0 - 6.1-9.5 H LEU 118 - HA ALA 416 far 0 99 0 - 7.7-10.0 H GLU 114 - HA ALA 416 far 0 97 0 - 8.5-11.3 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 1 out of 5 assignments used, quality = 0.26: HG LEU 73 + QE MET 83 OK 26 95 35 79 1.7-4.4 2.1/1635=48, 2.1/2937=19, 4.3/2648=14, 1912=12...(10) ?HB3 LEU 73 - QE MET 83 far 2 97 3 - 2.7-5.0 HG LEU 73 - QE MET 383 far 0 95 0 - 5.1-7.8 QD1 LEU 65 - QE MET 83 far 0 71 0 - 9.9-12.6 Violated in 7 structures by 0.27 A. Peak 8123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 0 out of 4 assignments used, quality = 0.00: HG3 LYS 80 - QE MET 83 poor 17 100 23 77 3.1-4.9 3.7/1639=52, 1047/1649=24, 5.1/1650=21, 8.4/1646=8...(7) ?HB3 LEU 73 - QE MET 83 far 17 97 18 - 2.7-5.0 HG3 LYS 80 - QE MET 383 far 5 100 5 - 3.4-7.5 Violated in 10 structures by 0.10 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.49 A): 2 out of 7 assignments used, quality = 0.98: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.7-2.6 2977=85, 3004/1636=52, 3.0/1640=38, 3.8/1648=34...(11) HB VAL 77 + QE MET 83 OK 36 83 48 92 1.7-5.2 2.1/1730=58, 4.0/1018=26, 4.4/1025=26, 2776/1645=25...(14) HG3 GLU 81 - QE MET 83 far 0 98 0 - 4.2-8.4 HG3 GLU 81 - QE MET 383 far 0 98 0 - 4.7-9.7 HB VAL 77 - QE MET 383 far 0 83 0 - 4.9-8.5 HB2 MET 83 - QE MET 383 far 0 98 0 - 6.8-9.4 HG3 GLU 41 - QE MET 83 far 0 89 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 8125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.3-3.3 3.3=100 HG2 MET 83 - QE MET 383 far 0 78 0 - 5.0-8.5 HB2 CYS 69 - QE MET 83 far 0 90 0 - 5.8-8.7 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.5-10.2 HB2 CYS 69 - QE MET 383 far 0 90 0 - 7.7-10.8 HD3 ARG 44 - QE MET 383 far 0 98 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 8126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 383 far 5 63 8 - 3.1-8.9 HE3 LYS 80 + QE MET 83 far 3 63 5 - 3.7-6.7 HD3 ARG 66 + QE MET 383 far 0 68 0 - 8.7-13.1 HD3 ARG 66 + QE MET 83 far 0 68 0 - 8.9-13.5 Violated in 18 structures by 1.23 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 1 out of 6 assignments used, quality = 0.46: HA LYS 80 + QE MET 83 OK 46 100 50 92 2.3-3.6 3.7/8123=33, 2861/1636=32, 3.6/1649=23, 2.9/1650=22...(16) HA LEU 84 - QE MET 83 far 0 71 0 - 4.3-5.6 HA LYS 80 - QE MET 383 far 0 100 0 - 4.5-6.5 HA LEU 84 - QE MET 383 far 0 71 0 - 6.2-9.3 HA ARG 66 - QE MET 83 far 0 96 0 - 7.3-10.3 HA ARG 66 - QE MET 383 far 0 96 0 - 9.6-12.0 Violated in 15 structures by 0.24 A. Peak 8128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: H LEU 73 - QE MET 83 poor 19 81 25 95 3.8-6.1 3.0/2648=51, 4.7/1635=49, 5.2/8122=45, 4.7/2937=36...(7) H ARG 70 - QE MET 83 far 0 98 0 - 6.3-8.4 H GLU 41 - QE MET 83 far 0 99 0 - 6.9-8.7 H ARG 70 - QE MET 383 far 0 98 0 - 7.4-10.3 H LEU 73 - QE MET 383 far 0 81 0 - 7.8-10.0 Violated in 14 structures by 0.44 A. Peak 8129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 8130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.47 A increased from 3.77 A): 1 out of 2 assignments used, quality = 1.00: HA MET 83 + QE MET 83 OK 100 100 100 100 3.9-4.4 3.0/2977=77, 2971/3.3=73, 2976=70, 3.0/1648=67...(13) HA MET 83 - QE MET 383 far 0 100 0 - 6.2-9.8 Violated in 0 structures by 0.00 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.70 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.55: QE PHE 50 + HA GLU 60 OK 55 76 88 84 2.4-4.3 1667/5.0=55, 2258/5.4=44, 78/6.9=20, 265/3.0=18 QE PHE 50 - HA GLU 360 poor 17 76 50 44 1.1-3.0 84/4.9=36, ~276=6, 265/3.0=6 QE PHE 50 - HA GLU 67 far 0 65 0 - 7.6-11.6 Violated in 6 structures by 0.62 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 9 assignments used, quality = 0.00: H ARG 44 + HA GLU 367 far 0 91 0 - 4.9-6.2 H GLU 53 + HA GLU 360 far 0 60 0 - 5.5-8.5 H GLU 53 + HA GLU 60 far 0 60 0 - 5.7-8.4 H ARG 44 + HA GLU 67 far 0 91 0 - 7.1-10.8 H ASP 120 + HA GLU 60 far 0 60 0 - 8.3-9.9 H GLU 54 + HA GLU 360 far 0 87 0 - 8.8-11.8 H ALA 55 + HA GLU 60 far 0 85 0 - 8.8-10.9 H ALA 55 + HA GLU 360 far 0 85 0 - 9.8-12.7 H GLU 54 + HA GLU 60 far 0 87 0 - 9.9-11.8 Violated in 20 structures by 3.18 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 6 out of 10 assignments used, quality = 1.00: HZ PHE 92 + QB ALA 116 OK 93 93 100 100 1.0-2.6 117/2.1=72, 176=68, 2.2/162=46, 170/2138=44...(14) HE22 GLN 59 + QB ALA 116 OK 75 99 78 98 1.2-2.7 856=47, 1.7/850=44, 3.9/8137=35, 3.5/1622=33...(19) QD PHE 92 + QB ALA 116 OK 52 96 58 95 2.2-3.9 2.2/162=46, 1687/4.6=35, 3.8/176=34, ~964=26...(16) HE22 GLN 59 + QB ALA 416 OK 40 99 48 86 1.2-4.5 856=22, 3.5/1622=21, 1.7/850=20, 3.5/2206=19...(18) QD PHE 92 + QB ALA 416 OK 31 96 43 77 2.0-5.0 148/8140=49, 2.2/1657=16, 4.6/1661=9, 3.8/176=8...(13) HZ PHE 92 + QB ALA 416 OK 27 93 35 84 2.1-5.8 170/8257=44, 182/8140=39, 168/8262=31, 176=16...(6) H LEU 96 - QB ALA 416 poor 10 60 35 46 2.0-6.4 4.9/8140=40, 8254/2138=3, 8260/2132=2, 4.6/1658=2...(6) H LEU 96 - QB ALA 116 far 0 60 0 - 4.3-7.9 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 7.9-10.7 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 8134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 8137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 2 out of 23 assignments used, quality = 0.56: QB GLN 59 + QB ALA 116 OK 44 98 48 93 1.2-4.6 1292/1294=34, 2.5/1622=29, 2.5/2197=24, 3.2/840=21...(16) QB GLN 59 + QB ALA 416 OK 23 98 35 67 2.4-3.8 2.5/1622=18, 5.4/8257=17, 5.4/8262=16, 2.5/2206=15...(10) HB2 PRO 112 - QB ALA 116 far 0 81 0 - 3.9-5.7 HG2 PRO 109 - QB ALA 416 far 0 95 0 - 4.6-7.8 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 4.9-8.6 QB GLN 105 - QB ALA 416 far 0 73 0 - 5.0-8.0 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.1-6.2 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 5.2-9.8 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.2-7.7 QB GLU 114 - QB ALA 416 far 0 100 0 - 5.4-8.1 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.8-7.6 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 5.9-8.4 HB2 GLU 60 - QB ALA 416 far 0 99 0 - 6.6-8.8 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 6.8-10.7 QB GLN 105 - QB ALA 116 far 0 73 0 - 7.1-10.2 QG GLU 90 - QB ALA 416 far 0 81 0 - 7.2-10.5 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 7.2-9.9 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.2-11.2 QB GLU 85 - QB ALA 416 far 0 100 0 - 8.6-13.1 QB GLU 85 - QB ALA 116 far 0 100 0 - 8.9-11.7 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 9.0-13.5 QG GLU 90 - QB ALA 116 far 0 81 0 - 9.1-11.3 QB GLU 67 - QB ALA 116 far 0 100 0 - 9.9-11.7 Violated in 10 structures by 0.16 A. Peak 8138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 7 assignments used, quality = 0.00: HG2 GLN 101 - QB ALA 416 poor 6 93 23 28 2.7-8.0 3503/8140=23, 3.5/1658=6 HG2 GLN 101 - QB ALA 116 far 0 93 0 - 5.4-8.7 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 7.1-9.4 QG GLU 99 - QB ALA 416 far 0 78 0 - 7.5-11.8 QG GLU 99 - QB ALA 116 far 0 78 0 - 7.6-10.6 HG3 GLU 60 - QB ALA 416 far 0 99 0 - 8.3-10.1 HG2 GLU 67 - QB ALA 116 far 0 93 0 - 9.6-12.5 Violated in 20 structures by 3.42 A. Peak 8139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 62 + QB ALA 116 far 6 76 8 - 3.4-6.2 HB3 LEU 89 + QB ALA 416 far 0 100 0 - 5.1-10.4 HB3 LEU 62 + QB ALA 416 far 0 76 0 - 5.1-8.7 HB3 LEU 89 + QB ALA 116 far 0 100 0 - 7.2-10.2 HB3 LEU 65 + QB ALA 116 far 0 96 0 - 7.4-9.1 HB3 LEU 65 + QB ALA 416 far 0 96 0 - 8.2-10.4 Violated in 20 structures by 2.39 A. Peak 8140 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 416 poor 12 93 43 31 1.4-4.5 3324/8138=16, 165/162=6, 182/176=4, 3358/2.9=3...(8) QD1 LEU 96 - QB ALA 116 far 7 93 8 - 1.9-5.4 Violated in 20 structures by 1.58 A. Peak 8141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 8142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.13 A): 1 out of 14 assignments used, quality = 0.40: HB2 LEU 65 + QB ALA 61 OK 40 89 48 96 2.9-4.6 3.1/1598=64, 3.0/1599=59, 3.1/1597=44, 2356/4.9=21...(8) HB3 GLN 101 - QB ALA 61 far 0 95 0 - 5.3-8.2 HB2 LEU 65 - QB ALA 361 far 0 89 0 - 6.7-8.4 HB VAL 104 - QB ALA 61 far 0 100 0 - 7.0-10.6 HB2 GLU 53 - QB ALA 61 far 0 97 0 - 7.7-10.5 HG LEU 118 - QB ALA 61 far 0 60 0 - 7.9-10.7 QB ARG 70 - QB ALA 61 far 0 92 0 - 8.5-10.7 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 8.9-11.2 HB3 PRO 98 - QB ALA 61 far 0 71 0 - 9.2-11.8 HB VAL 104 - QB ALA 361 far 0 100 0 - 9.2-13.6 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 9.4-12.4 HG LEU 122 - QB ALA 61 far 0 60 0 - 9.6-14.1 QB ARG 123 - QB ALA 61 far 0 97 0 - 9.8-12.4 HB2 GLU 53 - QB ALA 361 far 0 97 0 - 9.9-12.4 Violated in 20 structures by 1.34 A. Peak 8143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 5.8-8.9 HG13 ILE 100 + QB ALA 361 far 0 85 0 - 9.6-12.5 Violated in 20 structures by 3.41 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.25 A): 1 out of 8 assignments used, quality = 0.81: HG LEU 65 + QB ALA 61 OK 81 99 83 99 2.1-3.8 2.1/1598=81, 3.0/8142=64, 270/266=57, 2.1/1597=55...(9) QG2 VAL 119 - QB ALA 61 far 0 100 0 - 5.1-7.0 HG LEU 65 - QB ALA 361 far 0 99 0 - 5.4-7.7 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 6.1-8.8 QG2 VAL 119 - QB ALA 361 far 0 100 0 - 6.5-9.0 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 7.5-10.8 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.8-9.1 QD2 LEU 68 - QB ALA 361 far 0 90 0 - 9.3-11.3 Violated in 11 structures by 0.35 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: H ALA 102 + QB ALA 61 far 0 99 0 - 6.8-10.4 H LEU 45 + QB ALA 61 far 0 78 0 - 9.3-12.4 Violated in 20 structures by 4.76 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 poor 16 83 43 45 2.7-4.8 8217/8209=9, 172/1671=9, 177/1670=7, 6.7/1596=7...(10) H GLU 114 - QB ALA 61 far 0 83 0 - 7.7-9.6 H LEU 118 - QB ALA 61 far 0 73 0 - 8.4-10.5 H GLU 114 - QB ALA 361 far 0 83 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 8150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 4.89 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.81: HB THR 56 + QB ALA 55 OK 81 83 98 100 3.5-4.4 3.0/2106=76, 4.1/1707=73, 2103/2077=59, 5.9=56...(9) HB THR 56 - QB ALA 355 far 0 83 0 - 5.6-10.8 HA ARG 123 - QB ALA 55 far 0 90 0 - 7.0-10.4 HA ARG 123 - QB ALA 355 far 0 90 0 - 7.1-15.1 HA ALA 61 - QB ALA 55 far 0 99 0 - 9.5-11.8 Violated in 3 structures by 0.03 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 5.43 A increased from 4.57 A): 1 out of 6 assignments used, quality = 0.90: H GLY 57 + QB ALA 55 OK 90 90 100 100 3.9-4.9 5.8=83, 3.6/2106=80, 2124/2.1=78, 4.6/1707=76...(11) H GLY 57 - QB ALA 355 far 16 90 18 - 4.6-10.5 HE21 GLN 59 - QB ALA 355 far 0 87 0 - 7.4-13.2 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 7.6-11.2 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 9.5-14.6 H ALA 95 - QB ALA 355 far 0 93 0 - 9.6-14.1 Violated in 0 structures by 0.00 A. Peak 8152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 8153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 8154 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 366 far 0 42 0 - 6.1-9.0 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 7.2-8.9 QD ARG 48 + HA ARG 66 far 0 42 0 - 9.6-12.5 Violated in 20 structures by 4.59 A. Peak 8155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 413 far 0 100 0 - 5.0-9.1 QD1 LEU 96 + HA GLU 113 far 0 100 0 - 6.5-9.7 Violated in 20 structures by 3.10 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.17 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 62 + HA GLU 413 far 12 99 13 - 3.8-6.2 QD2 LEU 62 + HA GLU 113 far 2 99 3 - 4.0-6.5 HB3 ARG 44 + HA ARG 66 far 1 56 3 - 3.7-8.3 QD1 LEU 73 + HA ARG 66 far 0 51 0 - 4.9-8.1 QD2 LEU 62 + HA ARG 66 far 0 55 0 - 5.0-7.5 QD1 LEU 73 + HA ARG 366 far 0 51 0 - 5.1-8.4 QD2 LEU 62 + HA ARG 366 far 0 55 0 - 5.8-8.8 HB3 ARG 44 + HA ARG 366 far 0 56 0 - 6.7-10.2 Violated in 16 structures by 0.36 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 5.23 A increased from 4.40 A): 2 out of 10 assignments used, quality = 0.61: H CYS 69 + HA ARG 66 OK 44 47 95 98 2.9-4.6 4.0/2541=59, 4.0/2546=48, 959/6.5=45, 199/3.6=43...(10) H LEU 65 + HA ARG 66 OK 31 33 98 96 4.5-5.4 6.4=55, 930/6.1=37, 933/6.1=35, 936/6.3=33...(10) HE ARG 44 - HA ARG 66 poor 13 27 48 - 1.3-6.2 H CYS 69 - HA ARG 366 far 0 47 0 - 6.0-8.6 HE ARG 44 - HA ARG 366 far 0 27 0 - 6.5-10.1 H GLU 60 - HA GLU 113 far 0 70 0 - 6.9-8.8 H LEU 65 - HA GLU 113 far 0 70 0 - 7.5-9.8 H GLU 60 - HA GLU 413 far 0 70 0 - 8.4-12.0 H LEU 65 - HA ARG 366 far 0 33 0 - 8.4-10.5 H GLN 105 - HA GLU 413 far 0 67 0 - 8.4-11.9 Violated in 0 structures by 0.00 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.96 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLU 76 + QG2 VAL 77 far 7 89 8 - 3.8-6.0 HG3 GLU 76 + QG2 VAL 377 far 2 89 3 - 3.0-9.4 HG2 PRO 40 + QG2 VAL 77 far 0 100 0 - 4.6-10.1 HG3 GLU 85 + QG2 VAL 77 far 0 99 0 - 7.0-10.7 HG2 PRO 40 + QG2 VAL 377 far 0 100 0 - 7.7-12.3 HG3 GLU 85 + QG2 VAL 377 far 0 99 0 - 8.2-12.5 HB2 PRO 38 + QG2 VAL 77 far 0 100 0 - 10.0-15.4 Violated in 19 structures by 0.72 A. Peak 8160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.6-3.7 4.0=100 H VAL 77 - QG2 VAL 377 far 7 100 8 - 3.9-8.0 Violated in 0 structures by 0.00 A. Peak 8161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 8163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.96: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.1-2.3 2.9=100 H ALA 95 + QB ALA 395 OK 35 93 50 76 1.8-6.1 1114/2059=15, 1112/5.5=14, 3.0/399=14, 1111=11...(17) HE21 GLN 59 - QB ALA 395 far 9 87 10 - 2.3-7.0 H GLY 57 - QB ALA 395 poor 6 90 25 25 3.4-6.7 3428/6.1=14, 4.8/1715=4, 400/234=4, 400/234=3 HE21 GLN 101 - QB ALA 95 far 4 81 5 - 3.7-5.7 HE21 GLN 101 - QB ALA 395 far 2 81 3 - 4.0-8.1 H GLY 57 - QB ALA 95 far 0 90 0 - 5.2-7.9 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 5.6-8.4 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.95 A): 2 out of 11 assignments used, quality = 0.56: HA TYR 52 + QB ALA 395 OK 35 100 43 82 1.9-6.3 2.5/2059=60, 6.0/2051=21, 3.7/246=18, ~1114=10...(8) HA TYR 52 + QB ALA 95 OK 32 100 38 84 3.4-6.0 2.5/1713=49, 3.7/246=34, 72/267=21, 2070/278=15...(7) HD2 PRO 58 - QB ALA 395 far 2 97 3 - 4.1-5.7 HA ALA 63 - QB ALA 395 far 0 100 0 - 5.2-7.7 HD2 PRO 58 - QB ALA 95 far 0 97 0 - 5.2-7.6 HA GLN 64 - QB ALA 95 far 0 87 0 - 5.8-8.2 HA ALA 63 - QB ALA 95 far 0 100 0 - 6.0-8.3 HA GLN 64 - QB ALA 395 far 0 87 0 - 6.7-8.1 HA ALA 102 - QB ALA 95 far 0 57 0 - 8.4-10.6 HA GLU 114 - QB ALA 395 far 0 92 0 - 8.7-12.5 HA GLU 114 - QB ALA 95 far 0 92 0 - 9.8-12.7 Violated in 3 structures by 0.14 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.66 A increased from 4.39 A): 5 out of 15 assignments used, quality = 0.96: HA3 GLY 94 + QB ALA 95 OK 72 100 73 100 4.7-5.0 4.9=86, 3.4/1111=77, 2.9/1177=59, ~431=45...(11) HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.0-4.3 4.9=86, 3.4/1111=77, 2.9/1177=59, ~431=45...(10) HA3 GLY 94 + QB ALA 395 OK 31 100 43 72 2.6-8.0 461/3.6=34, 3.4/8163=19, 2.9/1177=12, 5.2/399=10...(11) HA LEU 62 + QB ALA 95 OK 21 100 25 85 2.9-5.9 2368/1712=43, 2369/1711=41, 3.0/1726=39, 4.9/3310=23 HA2 GLY 94 + QB ALA 395 OK 20 65 45 69 1.4-7.1 461/3.6=32, 3.4/8163=19, 2.9/1177=12, 5.2/399=10...(9) HA LEU 62 - QB ALA 395 far 15 100 15 - 3.1-6.0 HA GLU 113 - QB ALA 395 far 0 93 0 - 5.6-10.6 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 6.3-11.0 HA GLU 113 - QB ALA 95 far 0 93 0 - 6.9-11.0 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 7.1-12.6 HA LEU 45 - QB ALA 95 far 0 81 0 - 7.9-10.1 HA ARG 66 - QB ALA 95 far 0 90 0 - 8.2-10.6 HA ARG 66 - QB ALA 395 far 0 90 0 - 9.3-11.5 HA VAL 104 - QB ALA 95 far 0 94 0 - 9.5-11.8 HA VAL 104 - QB ALA 395 far 0 94 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.29: QD1 LEU 65 + QB ALA 95 OK 29 97 30 98 2.6-5.2 2.1/1711=70, 284/278=64, 8288/1716=47, 271/267=25...(11) QD1 LEU 65 - QB ALA 395 far 14 97 15 - 3.7-6.2 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 6.1-8.7 QD2 LEU 89 - QB ALA 395 far 0 65 0 - 6.9-10.0 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 8.4-11.2 QD1 LEU 87 - QB ALA 395 far 0 71 0 - 9.1-11.5 Violated in 12 structures by 0.38 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.55: QD2 LEU 65 + QB ALA 95 OK 55 99 55 100 2.0-4.7 2.1/1712=88, 8295=77, 2403/278=73, 3229/3232=51...(14) QD2 LEU 65 - QB ALA 395 poor 12 99 35 35 3.8-6.3 272/267=12, 2403/1722=11, 1597/3310=6, 272/267=5...(6) HG2 ARG 44 - QB ALA 95 far 0 96 0 - 8.2-13.5 Violated in 1 structures by 0.01 A. Peak 8170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 0 92 0 - 6.8-8.5 QD1 LEU 68 + QB ALA 395 far 0 92 0 - 8.1-9.7 Violated in 20 structures by 2.70 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 15 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 95 far 2 100 3 - 4.6-7.4 HB3 GLN 101 + QB ALA 95 far 0 100 0 - 5.7-7.0 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 6.0-7.4 HB2 LEU 93 + QB ALA 395 far 0 85 0 - 6.1-10.4 HB2 LEU 65 + QB ALA 395 far 0 100 0 - 6.5-8.7 HB2 GLU 53 + QB ALA 395 far 0 73 0 - 6.7-10.7 HB VAL 104 + QB ALA 95 far 0 90 0 - 7.5-10.2 HB3 GLN 101 + QB ALA 395 far 0 100 0 - 7.5-9.5 HB VAL 104 + QB ALA 395 far 0 90 0 - 7.7-11.1 HG LEU 118 + QB ALA 395 far 0 92 0 - 7.9-11.8 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 8.0-10.7 HG LEU 118 + QB ALA 95 far 0 92 0 - 8.6-11.4 QB ARG 46 + QB ALA 95 far 0 71 0 - 8.8-11.0 HG LEU 122 + QB ALA 395 far 0 92 0 - 9.9-15.2 QB ARG 123 + QB ALA 95 far 0 73 0 - 9.9-12.4 Violated in 18 structures by 0.37 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 far 12 68 18 - 3.3-7.7 HG3 GLU 60 - QB ALA 395 lone 5 68 43 18 2.2-5.8 6.3/3310=7, 5.0/1725=6, 8.3/1726=6 HB VAL 88 - QB ALA 95 far 0 100 0 - 6.0-9.0 HB VAL 88 - QB ALA 395 far 0 100 0 - 7.0-10.3 QG GLU 99 - QB ALA 95 far 0 97 0 - 7.8-9.5 QG GLU 99 - QB ALA 395 far 0 97 0 - 8.5-9.9 HB2 LEU 87 - QB ALA 395 far 0 100 0 - 9.8-11.9 QB GLN 107 - QB ALA 395 far 0 60 0 - 9.9-13.3 Violated in 3 structures by 0.01 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 64 + QB ALA 95 far 2 99 3 - 3.2-6.7 HG2 GLN 64 + QB ALA 395 far 2 99 3 - 3.8-6.3 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 6.9-10.6 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 8.2-10.8 HA ARG 44 + QB ALA 95 far 0 94 0 - 9.1-13.0 Violated in 18 structures by 1.07 A. Peak 8174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 0 out of 6 assignments used, quality = 0.00: HB3 HIS 51 + QB ALA 95 far 2 99 3 - 2.2-7.8 HB3 HIS 51 + QB ALA 395 far 2 99 3 - 4.0-9.2 QD ARG 48 + QB ALA 95 far 0 71 0 - 4.9-8.5 QD ARG 48 + QB ALA 395 far 0 71 0 - 6.8-9.4 HB3 CYS 49 + QB ALA 95 far 0 89 0 - 7.8-9.9 HB3 CYS 49 + QB ALA 395 far 0 89 0 - 9.8-12.6 Violated in 19 structures by 1.47 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 2 out of 8 assignments used, quality = 0.90: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-2.2 3.1=100 HB3 LEU 96 + QD2 LEU 396 OK 37 84 50 88 2.1-6.3 908=26, 1.8/910=23, 3.0/8180=20, 3.8/1189=17...(21) QD1 LEU 93 - QD2 LEU 396 far 15 100 15 - 3.3-7.0 QD1 LEU 93 - QD2 LEU 96 far 10 100 10 - 4.0-7.7 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 5.5-7.3 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 6.0-8.6 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 6.3-9.9 QD1 LEU 118 - QD2 LEU 396 far 0 99 0 - 6.4-9.9 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.34 A): 3 out of 18 assignments used, quality = 0.94: HB3 PRO 58 + QD2 LEU 96 OK 86 94 93 99 1.7-5.0 2140/1753=57, 245/252=56, 170/183=55, 2139/1744=37...(19) HG3 PRO 97 + QD2 LEU 96 OK 48 95 50 100 2.2-6.1 2.3/3327=78, 1.8/1748=75, 3410=46, ~3325=42...(15) HB3 PRO 58 + QD2 LEU 396 OK 23 94 28 89 2.6-5.6 ~8242=31, 3.0/1751=19, 2139/3949=16, 2173/240=12...(25) QB GLN 59 - QD2 LEU 396 far 6 78 8 - 3.1-7.0 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 4.8-7.5 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 5.1-9.8 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 5.5-9.0 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 5.5-8.4 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 5.7-8.1 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 5.7-12.4 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 5.9-9.0 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 6.8-10.5 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 6.9-10.9 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.0-10.0 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 7.6-11.6 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 8.3-12.0 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 9.6-14.9 HB2 GLU 125 - QD2 LEU 396 far 0 60 0 - 9.8-16.5 Violated in 0 structures by 0.00 A. Peak 8180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 2 out of 6 assignments used, quality = 0.99: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.3-3.3 3.7=100 HA LEU 96 + QD2 LEU 396 OK 40 98 45 92 2.9-5.1 3343/2060=31, 3312=26, 3.0/1189=18, 3.0/908=18...(21) HA GLU 114 - QD2 LEU 396 far 0 57 0 - 7.0-11.8 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 7.2-10.8 HA GLU 90 - QD2 LEU 396 far 0 82 0 - 8.6-11.6 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 5.06 A increased from 4.49 A): 5 out of 20 assignments used, quality = 1.00: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.3-4.8 4.8=100 HD3 PRO 58 + QD2 LEU 96 OK 80 98 83 99 1.5-6.0 3483/3464=53, 3.0/8178=44, 2156/1753=43, 2161/252=27...(21) HD3 PRO 58 + QD2 LEU 396 OK 49 98 50 99 1.2-4.4 8242/3.1=78, 2156/1753=30, 3341/4.1=21, 2161/252=17...(27) HA3 GLY 94 + QD2 LEU 396 OK 36 84 48 90 1.4-5.4 3.4/1112=37, ~3330=22, 4.9/3311=17, ~1181=15...(19) HD2 PRO 97 + QD2 LEU 396 OK 31 96 38 87 3.7-6.6 2061/2060=27, 3.8/8180=21, 3413=19, 4.8/1189=18...(13) HD3 PRO 98 - QD2 LEU 96 poor 12 62 20 - 3.9-7.3 HD3 PRO 98 - QD2 LEU 396 far 8 62 13 - 4.0-7.3 HA GLU 54 - QD2 LEU 396 far 4 73 5 - 4.8-10.1 HA LEU 62 - QD2 LEU 96 far 3 68 5 - 4.1-9.8 HA3 GLY 94 - QD2 LEU 96 far 2 84 3 - 2.9-7.6 HA GLU 54 - QD2 LEU 96 far 2 73 3 - 4.8-8.5 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 5.6-11.2 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 5.6-7.3 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.1-10.5 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 6.8-12.0 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 7.1-11.6 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 7.9-11.0 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 8.2-11.6 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 8.5-14.3 HA ARG 48 - QD2 LEU 396 far 0 65 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 6 out of 14 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 73 OK 85 90 95 100 1.1-4.9 ~3115=68, 2.1/3133=57, 3132=55, 2.1/3134=50...(24) HG LEU 84 + QD2 LEU 73 OK 63 97 65 100 1.4-5.1 2.1/3067=58, 2993/2.1=44, ~2997=44, ~8247=37...(24) HG LEU 86 + QD2 LEU 73 OK 54 85 65 97 2.1-4.5 2.1/3068=65, 3075/1101=42, 3076/1102=41, 3.0/3065=40...(13) HG LEU 84 + QD2 LEU 373 OK 41 97 43 99 1.5-5.2 2.1/3067=80, ~8312=71, 2993/2.1=41, ~2997=27...(16) HG LEU 87 + QD2 LEU 373 OK 40 90 45 100 2.2-6.5 2.1/8222=75, ~8270=67, ~8229=65, ~8280=60...(15) HG LEU 86 + QD2 LEU 373 OK 24 85 43 67 3.3-5.7 2.1/3068=27, 7.9/8222=18, 3066=16, 7.9/8271=14...(10) HB3 ARG 74 - QD2 LEU 73 poor 18 68 30 90 2.6-6.3 3.9/1001=40, 6.9=27, 2684/6.9=26, 2677/6.9=25...(8) HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 5.4-9.1 HB3 ARG 74 - QD2 LEU 373 far 0 68 0 - 6.0-8.7 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 7.6-12.5 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 8.1-13.2 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 8.8-11.7 HB3 GLU 41 - QD2 LEU 373 far 0 63 0 - 9.1-12.7 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 8185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 2.0-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 poor 16 63 43 58 1.8-5.2 2606/5.0=23, 2601/207=23, 2570/3067=12, 2570/3133=11...(6) HA LEU 73 - QD2 LEU 373 far 4 80 5 - 4.2-7.8 HD2 ARG 70 - QD2 LEU 373 far 0 63 0 - 5.3-8.5 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.7-10.0 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 8.6-11.4 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 9.6-12.6 QD ARG 46 - QD2 LEU 373 far 0 97 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 8188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 13 assignments used, quality = 0.98: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 43 83 55 93 1.9-3.4 2.3/2140=43, 2.3/2131=37, 2.3/1758=32, 2.3/1760=21...(12) HG2 PRO 58 - QG2 VAL 419 poor 14 83 33 51 2.7-5.5 2.3/2156=17, 2.3/1760=13, 606/2.1=7, ~2139=7...(8) HG2 PRO 97 - QG2 VAL 119 far 5 100 5 - 2.2-5.5 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 5.1-8.7 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 5.1-9.2 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 5.5-8.6 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.4-7.6 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 7.2-10.2 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.3-10.8 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 7.7-11.0 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 8.4-11.3 HB2 LEU 89 - QG2 VAL 419 far 0 92 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 8190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 8191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.41: H LEU 118 + QG2 VAL 119 OK 41 92 45 100 3.1-5.5 8239/2.1=81, 531/3979=73, 3916/6.2=35, 3921/6.2=34...(13) H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.4-8.7 H LEU 118 - QG2 VAL 419 far 0 92 0 - 7.3-10.2 H GLU 114 - QG2 VAL 419 far 0 85 0 - 9.4-12.4 Violated in 5 structures by 0.08 A. Peak 8192 from fc12no.peaks (8.39, 0.98, 21.81 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + QG2 VAL 119 OK 100 100 100 100 1.7-2.7 4.1=100 H ALA 55 - QG2 VAL 419 far 0 98 0 - 6.6-11.0 H ASP 120 - QG2 VAL 419 far 0 100 0 - 6.8-8.8 H ALA 55 - QG2 VAL 119 far 0 98 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 8193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + QG1 VAL 77 far 2 73 3 - 3.5-6.4 QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 6.0-9.2 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 8.6-11.1 Violated in 20 structures by 1.61 A. Peak 8194 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 2.0-2.7 3.2=100 HA SER 79 - QG1 VAL 377 far 0 94 0 - 4.6-10.0 HA VAL 77 - QG1 VAL 377 far 0 99 0 - 5.1-8.5 HA SER 79 - QG1 VAL 77 far 0 94 0 - 5.2-7.8 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 6.2-9.1 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 6.4-11.3 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 7.4-11.3 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.5-9.7 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.2-12.1 Violated in 0 structures by 0.00 A. Peak 8195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 8 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 88 far 0 99 0 - 5.9-8.1 H GLU 60 + QG1 VAL 388 far 0 90 0 - 6.7-10.3 H CYS 69 + QG1 VAL 388 far 0 99 0 - 7.1-10.0 H CYS 69 + QG1 VAL 77 far 0 99 0 - 7.4-11.0 H GLU 60 + QG1 VAL 88 far 0 90 0 - 7.8-9.2 H CYS 69 + QG1 VAL 377 far 0 99 0 - 8.0-12.7 H GLY 39 + QG1 VAL 77 far 0 90 0 - 8.2-13.5 H GLN 105 + QG1 VAL 88 far 0 89 0 - 9.7-13.2 Violated in 20 structures by 2.39 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.89 A increased from 3.66 A): 2 out of 12 assignments used, quality = 0.89: HB3 LEU 62 + QG1 VAL 88 OK 82 99 85 97 1.7-3.7 3.0/8202=70, 3.1/2262=47, 3.1/2270=39, 4.0/886=34...(9) HB3 LEU 89 + QG1 VAL 88 OK 39 67 70 82 2.8-5.4 3.9/3166=47, 4.6/8205=30, 6.4=23, 7.5/3167=14...(7) ?HB3 LEU 73 - QG1 VAL 77 poor 20 87 23 - 3.5-6.4 HB3 LEU 62 - QG1 VAL 388 poor 19 99 23 87 2.9-6.6 3.1/8300=60, ~3138=31, 3.1/2262=21, 3.0/2288=11...(10) HG3 GLN 91 - QG1 VAL 388 poor 11 62 45 39 1.1-5.9 3215/8282=14, 1.8/3147=11, 5.2/1159=10, 5.4/2769=9 HG3 GLN 91 - QG1 VAL 88 far 6 62 10 - 2.4-5.9 HB3 LEU 89 - QG1 VAL 388 far 3 67 5 - 3.6-8.2 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.2-10.0 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 8.7-11.1 Violated in 1 structures by 0.02 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.72 A): 1 out of 16 assignments used, quality = 0.40: QG ARG 66 + QG1 VAL 88 OK 40 84 48 100 2.6-4.7 2.1/8199=78, 8230/2.1=57, ~3145=47, ~8231=45...(20) QG ARG 74 - QG1 VAL 77 poor 15 93 50 33 1.5-3.7 4.3/1004=14, 2673/4.3=11, 7.7/2770=9, ~2775=2 ?HB3 LEU 73 - QG1 VAL 77 far 5 52 10 - 3.5-6.4 QG ARG 74 - QG1 VAL 377 lone 2 93 28 9 1.9-6.4 5.8/3146=6, 7.7/2770=2 QB ALA 63 - QG1 VAL 388 far 2 75 3 - 1.9-6.2 QG ARG 66 - QG1 VAL 388 far 0 84 0 - 4.1-7.8 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 5.1-6.0 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 7.1-11.5 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 7.2-10.0 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 7.7-12.3 QG ARG 74 - QG1 VAL 388 far 0 93 0 - 7.8-12.0 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 8.5-12.9 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 9.3-12.8 Violated in 16 structures by 0.95 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.36 A): 1 out of 12 assignments used, quality = 0.59: QB ARG 66 + QG1 VAL 88 OK 59 91 65 100 1.7-3.5 2426=61, 2425/2.1=47, 2.1/8198=40, ~8234=32...(24) HB2 LYS 80 - QG1 VAL 377 far 10 100 10 - 1.9-8.7 QB ALA 61 - QG1 VAL 88 far 4 88 5 - 3.4-5.4 QB ARG 66 - QG1 VAL 388 far 0 91 0 - 4.8-6.7 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 4.9-7.4 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 5.6-8.4 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.0-9.9 QB ARG 66 - QG1 VAL 377 far 0 92 0 - 7.5-11.2 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.9-10.9 HB2 LYS 80 - QG1 VAL 88 far 0 100 0 - 8.6-11.2 QB ARG 66 - QG1 VAL 77 far 0 92 0 - 9.0-12.5 HG LEU 96 - QG1 VAL 388 far 0 100 0 - 9.0-13.8 Violated in 16 structures by 0.91 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 3 out of 18 assignments used, quality = 0.89: HG3 GLU 76 + QG1 VAL 77 OK 66 98 73 93 2.3-4.8 1.8/2754=66, 2753=44, 2755/2763=28, 1011/2770=20...(7) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HB2 LEU 89 + QG1 VAL 88 OK 24 65 53 71 2.5-5.0 3.9/3166=37, 4.6/8205=24, 6.4=16, 1.8/8197=16...(6) HG3 GLU 76 - QG1 VAL 377 far 10 98 10 - 2.8-7.3 HB VAL 88 - QG1 VAL 388 far 0 57 0 - 4.1-7.3 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 4.3-8.6 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 5.8-10.4 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 6.0-8.3 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.3-9.9 HG2 PRO 40 - QG1 VAL 377 far 0 68 0 - 6.3-10.3 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 7.4-11.5 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 8.3-11.0 HG2 GLU 41 - QG1 VAL 88 far 0 75 0 - 8.6-11.7 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 9.2-13.2 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.3-12.4 HG2 PRO 40 - QG1 VAL 88 far 0 67 0 - 9.5-12.3 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 9.5-13.3 HG2 GLU 41 - QG1 VAL 377 far 0 76 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 8201 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 - 4.4-9.6 HD3 ARG 70 + QG1 VAL 77 far 0 76 0 - 4.5-9.0 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 4.6-7.0 HD3 ARG 70 + QG1 VAL 388 far 0 75 0 - 5.3-9.0 HA CYS 69 + QG1 VAL 77 far 0 71 0 - 6.3-9.7 HA CYS 69 + QG1 VAL 88 far 0 70 0 - 6.4-8.9 HA CYS 69 + QG1 VAL 377 far 0 71 0 - 7.7-12.0 HA CYS 69 + QG1 VAL 388 far 0 70 0 - 7.9-10.4 Violated in 20 structures by 1.12 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.25 A): 1 out of 17 assignments used, quality = 0.59: HA LEU 62 + QG1 VAL 88 OK 59 86 80 86 1.6-3.0 779/2262=29, 3.0/886=27, 3.0/8197=22, 3.9/2270=22...(12) HA ARG 66 - QG1 VAL 88 far 17 100 18 - 2.7-5.0 HD3 PRO 112 - QG1 VAL 88 far 17 99 18 - 2.4-5.5 HA LYS 80 - QG1 VAL 377 far 2 98 3 - 3.1-7.8 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 4.4-7.8 HA LEU 62 - QG1 VAL 388 far 0 86 0 - 4.9-7.9 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 5.1-7.1 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 5.2-7.6 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 5.5-9.1 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 6.2-8.6 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 6.4-9.4 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 7.3-10.1 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 8.3-11.2 HA ARG 66 - QG1 VAL 377 far 0 100 0 - 8.6-12.5 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 8.8-11.1 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 8.9-12.7 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 8.9-12.6 Violated in 9 structures by 0.63 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 0 out of 9 assignments used, quality = 0.00: HZ PHE 47 + QG1 VAL 388 far 7 97 8 - 2.6-6.1 HD1 TRP 72 + QG1 VAL 77 far 0 95 0 - 4.3-8.4 HZ PHE 47 + QG1 VAL 88 far 0 97 0 - 4.4-5.8 H LEU 86 + QG1 VAL 388 far 0 100 0 - 4.5-7.4 H LEU 86 + QG1 VAL 88 far 0 100 0 - 4.7-7.0 HD1 TRP 72 + QG1 VAL 377 far 0 95 0 - 5.5-9.4 H LEU 86 + QG1 VAL 77 far 0 100 0 - 8.0-11.4 H LEU 86 + QG1 VAL 377 far 0 100 0 - 8.2-11.8 HD1 TRP 72 + QG1 VAL 88 far 0 94 0 - 8.6-11.2 Violated in 20 structures by 0.79 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.81: H GLU 90 + QG1 VAL 88 OK 81 94 90 96 3.5-4.5 404/4.1=50, 405/4.0=39, 403/1159=26, 1144/6.4=25...(13) H ALA 63 - QG1 VAL 88 poor 20 99 20 - 4.1-5.3 H GLU 90 - QG1 VAL 388 poor 17 94 48 38 2.0-5.3 403/1159=14, 406/2769=9, 2311/2262=5, 2311/2262=3...(9) H ALA 63 - QG1 VAL 388 far 0 99 0 - 5.0-7.6 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.2-8.8 H HIS 51 - QG1 VAL 88 far 0 98 0 - 8.1-11.4 H ALA 117 - QG1 VAL 388 far 0 67 0 - 9.3-11.2 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.8-12.8 Violated in 3 structures by 0.09 A. Peak 8206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 377 far 0 63 0 - 5.1-9.6 H LEU 84 + QG1 VAL 77 far 0 63 0 - 5.2-9.4 H LEU 84 + QG1 VAL 88 far 0 62 0 - 6.6-8.9 H LEU 84 + QG1 VAL 388 far 0 62 0 - 7.8-10.6 Violated in 20 structures by 1.98 A. Peak 8207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 1 out of 12 assignments used, quality = 0.45: QG1 VAL 88 + QD2 LEU 62 OK 45 79 60 96 1.4-2.9 2.1/3148=45, 8202/779=26, 4.1/2314=23, 2270/2.1=22...(20) QG1 VAL 88 - QD2 LEU 362 poor 17 79 28 80 1.6-4.2 3777/8268=23, 3796/8266=20, 3794/8264=16, 2270/2.1=11...(18) QD1 LEU 93 - QD2 LEU 362 far 0 98 0 - 5.4-6.9 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 5.4-8.7 QD1 LEU 93 - QD2 LEU 62 far 0 98 0 - 5.6-7.7 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 6.6-8.9 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 7.4-9.0 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.5-9.7 QD2 LEU 118 - QD2 LEU 362 far 0 93 0 - 8.6-9.8 QD1 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.6-10.4 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 8.6-12.0 QG2 ILE 100 - QD2 LEU 362 far 0 62 0 - 9.6-11.7 Violated in 18 structures by 0.90 A. Peak 8208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.42 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 91 + QD2 LEU 362 far 17 99 18 - 1.5-5.6 QB ALA 116 + QD2 LEU 62 far 10 64 15 - 2.4-4.9 HG3 GLN 91 + QD2 LEU 62 far 2 99 3 - 1.7-7.8 QB ALA 116 + QD2 LEU 362 far 0 64 0 - 3.8-5.4 QG2 THR 56 + QD2 LEU 62 far 0 97 0 - 5.5-8.8 QG2 THR 56 + QD2 LEU 362 far 0 97 0 - 6.0-9.3 Violated in 19 structures by 0.79 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.73: QB ALA 61 + QD2 LEU 62 OK 57 86 68 98 1.9-4.1 8145/8215=48, 8146/8216=43, 4.9/779=33, 882/4.4=33...(21) QB ALA 61 + QD2 LEU 362 OK 38 86 50 88 1.7-3.7 8145/147=28, 8146/166=20, 1595=19, 3.6/888=17...(20) QB ARG 66 - QD2 LEU 62 far 0 92 0 - 4.0-6.1 QB ARG 66 - QD2 LEU 362 far 0 92 0 - 4.9-7.6 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.8-9.8 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 6.1-10.3 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 6.7-9.5 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 8.2-11.1 Violated in 11 structures by 0.69 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.94 A increased from 3.51 A): 4 out of 18 assignments used, quality = 0.96: HB2 PRO 112 + QD2 LEU 62 OK 89 96 93 100 1.4-4.0 3752=69, 2.3/3747=63, 2.3/3746=59, 1.8/3751=47...(28) HB2 PRO 112 + QD2 LEU 362 OK 39 96 40 100 2.9-5.6 8264=77, 1.8/8266=70, 2.3/8268=66, 8265/2.1=65...(20) QB GLN 59 + QD2 LEU 62 OK 30 100 30 99 2.9-5.2 897/5.1=32, 2.5/2195=31, ~8308=31, ~2198=29...(28) QB GLN 59 + QD2 LEU 362 OK 25 100 28 91 1.6-5.0 881/4.8=36, 2.5/8211=22, 3.9/853=21, 2.5/2195=17...(22) HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 4.9-8.5 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.4-9.0 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 5.6-8.8 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 5.7-9.7 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 5.8-8.2 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.2-8.5 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.5-9.5 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.7-9.7 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 8.0-9.9 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 9.1-10.7 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.7-12.7 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.8-13.5 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 9.9-12.3 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.08 A): 3 out of 8 assignments used, quality = 0.73: HG3 GLN 59 + QD2 LEU 62 OK 38 99 45 87 2.1-6.9 2207/2.1=33, 3.7/2195=27, ~2208=21, 880/888=18...(12) HG3 GLN 59 + QD2 LEU 362 OK 37 99 43 89 1.5-7.0 880/4.8=36, 896/4.8=36, 2207/2.1=25, 3.5/853=24...(13) HG2 GLU 113 + QD2 LEU 362 OK 31 96 35 92 2.0-5.6 1429/3836=47, 1.8/3834=28, 3840/2.1=21, ~3835=20...(12) HG2 GLU 113 - QD2 LEU 62 poor 19 96 20 - 3.8-6.8 QB GLU 90 - QD2 LEU 362 far 9 89 10 - 2.9-6.5 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 4.6-7.7 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 5.6-8.5 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 6.6-9.6 Violated in 0 structures by 0.00 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 5.03 A increased from 4.03 A): 3 out of 6 assignments used, quality = 0.77: HB3 PHE 92 + QD2 LEU 62 OK 58 64 90 100 1.2-3.4 2.4/2308=63, 1.8/3238=45, 4.4/2309=45, 3237=42...(19) HB3 PHE 92 + QD2 LEU 362 OK 31 64 50 97 1.2-4.6 1.8/3238=38, 2.4/147=32, 4.0/2317=31, 3.0/3228=27...(18) HD3 ARG 66 + QD2 LEU 62 OK 22 92 30 81 3.9-6.9 2421/5.9=33, 2439/948=26, ~2277=14, 8.9/938=13...(11) HD3 ARG 66 - QD2 LEU 362 far 9 92 10 - 4.1-9.2 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 7.8-10.2 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 7.9-10.3 Violated in 1 structures by 0.00 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 0 out of 16 assignments used, quality = 0.00: HA GLU 113 + QD2 LEU 362 far 0 62 0 - 3.8-6.2 HD3 PRO 112 + QD2 LEU 62 far 0 81 0 - 3.8-6.7 HA GLU 113 + QD2 LEU 62 far 0 62 0 - 4.0-6.5 HD3 PRO 112 + QD2 LEU 362 far 0 81 0 - 4.5-7.9 HA ARG 66 + QD2 LEU 62 far 0 67 0 - 5.0-7.5 HA ARG 66 + QD2 LEU 362 far 0 67 0 - 5.8-8.8 HD3 PRO 58 + QD2 LEU 62 far 0 96 0 - 5.9-9.6 HD3 PRO 58 + QD2 LEU 362 far 0 96 0 - 6.1-9.5 HA ARG 48 + QD2 LEU 362 far 0 98 0 - 6.7-9.7 HA2 GLY 110 + QD2 LEU 62 far 0 98 0 - 7.6-11.4 HA ARG 48 + QD2 LEU 62 far 0 98 0 - 7.8-11.1 HD2 PRO 97 + QD2 LEU 362 far 0 98 0 - 7.9-10.8 HD2 PRO 97 + QD2 LEU 62 far 0 98 0 - 8.3-11.8 HA GLU 81 + QD2 LEU 62 far 0 98 0 - 8.8-13.0 HA2 GLY 110 + QD2 LEU 362 far 0 98 0 - 9.1-12.6 HA GLU 54 + QD2 LEU 62 far 0 99 0 - 9.7-13.8 Violated in 20 structures by 0.66 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 1 out of 6 assignments used, quality = 0.49: H ALA 61 + QD2 LEU 62 OK 49 95 53 98 2.3-6.0 177/4.4=60, 2.9/8209=47, 178/5.1=41, 5.8/779=38...(16) H ALA 61 - QD2 LEU 362 poor 18 95 23 84 4.2-6.3 2.9/8209=31, 177/888=27, ~1596=14, ~2274=13...(17) H GLY 94 - QD2 LEU 362 poor 15 67 40 56 2.1-5.8 4.5/1173=20, 430/2317=14, 437/3238=12, 435/3228=12...(7) H GLY 94 - QD2 LEU 62 far 10 67 15 - 4.2-6.7 H GLU 114 - QD2 LEU 62 far 0 62 0 - 5.0-7.1 H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.1-8.9 Violated in 10 structures by 0.58 A. Peak 8219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 8224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 4 out of 14 assignments used, quality = 0.99: 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 83 90 98 95 1.2-4.0 3127=39, 2.1/3116=32, ~3116=19, 3.7/847=19...(19) HG LEU 86 + QD2 LEU 87 OK 34 85 43 94 0.9-5.3 ~3049=57, ~3052=32, 3076/4.7=28, 3075/1097=16...(15) HG LEU 84 + QD2 LEU 87 OK 25 99 28 93 2.0-6.9 2.5/3114=53, ~3117=40, ~3001=26, 2993/8280=23...(11) HG LEU 84 - QD2 LEU 387 poor 20 99 20 - 2.3-6.9 HG LEU 86 - QD2 LEU 387 poor 17 85 43 46 1.6-5.9 3076/1106=12, 3075/1097=12, 3066/3134=7, 7.1/349=6...(11) HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 5.0-8.8 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 5.0-9.1 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 5.2-8.7 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 5.6-9.6 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 6.0-8.8 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 6.2-10.1 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 6.4-9.0 HB3 GLU 41 - QD2 LEU 387 far 0 61 0 - 7.1-10.2 Violated in 0 structures by 0.00 A. Peak 8225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 85 + QD2 LEU 387 far 2 66 3 - 4.7-8.5 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 4.9-8.3 HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 5.4-9.3 HG2 GLU 67 + QD2 LEU 387 far 0 96 0 - 6.2-10.3 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 7.7-11.9 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 8.0-12.8 Violated in 18 structures by 0.88 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.31: HA ARG 66 + QD2 LEU 87 OK 31 98 45 71 1.8-4.7 2431/2.1=34, 8234/6.6=25, 2430/6.6=17, 3131/3.1=12...(9) HA ARG 66 - QD2 LEU 387 poor 16 98 45 37 1.8-5.3 2431/2.1=17, 2431/3116=10, ~2427=4, ~2413=4...(7) HA LYS 80 - QD2 LEU 87 far 0 99 0 - 5.2-8.8 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 5.3-9.8 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 5.4-9.2 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 6.0-9.5 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 6.1-9.6 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 6.4-8.9 HA GLU 113 - QD2 LEU 87 far 0 99 0 - 9.6-13.4 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 9.6-12.3 Violated in 6 structures by 0.08 A. Peak 8230 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 = 0.86: QG ARG 66 + QG2 VAL 88 OK 86 93 93 100 1.9-4.0 2.1/3145=88, 2411=71, 3.4/8234=69, 8198/2.1=53...(15) QG ARG 66 - QG2 VAL 388 poor 8 93 25 35 1.8-6.6 ~3139=10, 2411=9, 2.5/3150=7, 2432/316=6...(7) QB ALA 63 - QG2 VAL 388 far 2 63 3 - 4.1-6.8 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 4.9-7.3 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 5.1-7.9 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 6.2-11.2 Violated in 6 structures by 0.12 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.36 A): 1 out of 10 assignments used, quality = 0.69: QB ARG 66 + QG2 VAL 88 OK 69 71 98 100 1.2-2.3 2.5/8234=66, 3147/2.1=51, 2.1/3144=47, 2425=47...(17) HG LEU 87 - QG2 VAL 388 poor 20 65 30 - 1.8-5.1 HG2 GLN 91 - QG2 VAL 388 far 17 100 18 - 3.2-7.9 HG LEU 87 - QG2 VAL 88 far 11 65 18 - 1.8-5.1 HG LEU 84 - QG2 VAL 88 far 7 89 8 - 2.6-6.3 QB ARG 66 - QG2 VAL 388 far 4 71 5 - 3.4-5.6 HG3 PRO 112 - QG2 VAL 88 far 2 93 3 - 3.6-6.3 HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 3.9-7.5 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 5.5-8.0 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 6.1-9.4 Violated in 4 structures by 0.07 A. Peak 8232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.20: HB3 CYS 69 + QG2 VAL 88 OK 20 71 33 88 2.4-5.2 1116/1121=35, 1.8/2561=33, 2557=33, 2541/8234=26...(8) HG2 PRO 112 - QG2 VAL 88 far 12 100 13 - 2.7-5.5 HB3 CYS 69 - QG2 VAL 388 far 0 71 0 - 4.3-6.0 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 5.5-8.1 Violated in 9 structures by 0.26 A. Peak 8233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + QG2 VAL 88 far 7 95 8 - 3.7-7.5 HB2 PHE 92 + QG2 VAL 88 far 0 65 0 - 5.1-7.7 HB2 PHE 92 + QG2 VAL 388 far 0 65 0 - 6.0-8.4 HA CYS 69 + QG2 VAL 388 far 0 95 0 - 6.0-8.1 Violated in 17 structures by 0.79 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 1 out of 13 assignments used, quality = 0.98: HA ARG 66 + QG2 VAL 88 OK 98 99 100 99 1.4-2.5 2429=69, 2.5/3145=51, 3.0/944=35, 3.4/3144=28...(19) HA LEU 62 - QG2 VAL 88 far 12 96 13 - 1.7-4.7 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 3.8-7.0 HA ARG 66 - QG2 VAL 388 far 0 99 0 - 4.6-7.0 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 5.5-8.3 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 6.9-8.9 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 6.9-9.5 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 7.1-9.1 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 7.3-9.9 HA3 GLY 94 - QG2 VAL 388 far 0 100 0 - 7.9-11.2 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 9.5-12.8 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.5-11.4 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 9.6-12.5 Violated in 1 structures by 0.01 A. Peak 8235 from fc12no.peaks (8.61, 1.11, 24.39 ppm; 3.68 A): 0 out of 8 assignments used, quality = 0.00: H LEU 65 - QG2 VAL 88 far 14 78 18 - 3.1-5.7 HE ARG 44 - QG2 VAL 88 lone 0 68 45 0 1.9-6.9 H CYS 69 - QG2 VAL 88 far 0 87 0 - 4.2-6.2 H CYS 69 - QG2 VAL 388 far 0 87 0 - 5.7-8.1 H LEU 65 - QG2 VAL 388 far 0 78 0 - 6.3-8.6 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 6.8-8.4 H GLU 60 - QG2 VAL 388 far 0 63 0 - 8.0-12.2 H GLU 60 - QG2 VAL 88 far 0 63 0 - 8.3-10.9 Violated in 3 structures by 0.03 A. Peak 8236 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 - 7.1-8.6 H TRP 72 + QG2 VAL 388 far 0 81 0 - 8.4-9.7 Violated in 20 structures by 4.65 A. Peak 8237 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 4 81 5 - 3.5-5.6 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 4.2-7.0 Violated in 19 structures by 1.26 A. Peak 8238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.4-2.9 3319=100, 2.1/1744=88, 2.1/3952=87, 1754/2.1=80...(14) QD1 LEU 96 - QG1 VAL 419 far 10 100 10 - 4.0-5.9 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.08 A): 1 out of 4 assignments used, quality = 0.91: H LEU 118 + QG1 VAL 119 OK 91 99 93 99 3.0-4.4 531/3969=79, 8191/2.1=61, 574/1298=33, 3916/6.2=27...(13) H GLU 114 - QG1 VAL 119 far 0 96 0 - 5.4-7.2 H LEU 118 - QG1 VAL 419 far 0 99 0 - 5.7-8.4 H GLU 114 - QG1 VAL 419 far 0 96 0 - 7.4-10.6 Violated in 2 structures by 0.12 A. Peak 8240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QG1 VAL 119 poor 18 65 28 - 3.6-6.2 QE TYR 52 + QG1 VAL 419 far 0 65 0 - 6.2-8.1 Violated in 20 structures by 1.02 A. Peak 8241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 8242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 1 out of 9 assignments used, quality = 0.37: HB3 LEU 96 + HD3 PRO 358 OK 37 97 45 86 1.8-5.5 3.0/3341=19, 3.1/1751=18, 903/1.8=12, 3336=11...(24) HB3 LEU 96 - HD3 PRO 58 far 12 97 13 - 3.2-7.3 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 5.3-10.6 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 6.4-11.6 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 7.4-11.4 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 7.5-9.8 QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 7.9-11.8 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 8.1-10.2 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 8.9-12.6 Violated in 20 structures by 4.63 A. Peak 8243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB3 ASP 120 far 0 100 0 - 7.6-11.7 Violated in 20 structures by 10.45 A. Peak 8244 from fc12no.peaks (2.23, 2.80, 41.55 ppm; 4.14 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB2 ASP 120 far 0 100 0 - 8.2-11.8 Violated in 20 structures by 10.41 A. Peak 8245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 8246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.1-2.6 4.0=100 H ASP 120 - HB3 ASP 420 far 0 68 0 - 8.9-11.9 Violated in 0 structures by 0.00 A. Peak 8247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 384 far 12 99 13 - 3.7-6.7 ?HB3 LEU 73 - QB LEU 84 lone 4 99 28 13 2.1-6.0 1931/2938=11, 241/1902=2 QD1 LEU 89 - QB LEU 84 far 2 89 3 - 4.4-10.0 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 6.5-10.2 Violated in 18 structures by 0.78 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 0 out of 5 assignments used, quality = 0.00: H ARG 70 - QB LEU 84 poor 19 89 25 86 3.6-6.2 ~2996=48, 990/3117=36, 990/2.3=24, ~2573=23...(9) H LEU 73 - QB LEU 84 far 7 95 8 - 4.0-8.0 H ARG 70 - QB LEU 384 far 0 89 0 - 4.8-8.4 H LEU 73 - QB LEU 384 far 0 95 0 - 5.5-8.1 H GLU 41 - QB LEU 84 far 0 90 0 - 9.0-11.9 Violated in 19 structures by 0.85 A. Peak 8250 from fc12no.peaks (0.54, 2.22, 37.66 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG3 GLU 413 far 0 100 0 - 7.4-11.8 QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 9.1-11.9 Violated in 20 structures by 6.29 A. Peak 8251 from fc12no.peaks (0.54, 2.46, 37.66 ppm; 4.55 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HG2 GLU 413 far 0 100 0 - 6.1-10.8 QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 8.0-11.5 Violated in 20 structures by 5.08 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 4.70 A increased from 3.76 A): 5 out of 6 assignments used, quality = 0.97: HE22 GLN 59 + HB3 PRO 58 OK 83 89 95 98 2.5-5.0 856/2138=39, 1.7/848=34, 867/4.9=29, 167/3.9=28...(20) HE22 GLN 59 + HB3 PRO 358 OK 39 89 50 88 2.1-5.1 ~846=17, 866/3.0=17, 164/3.9=17, 2165/2.3=16...(22) QD PHE 92 + HB3 PRO 358 OK 34 94 43 84 1.9-6.8 ~157=22, 2.2/2175=21, 152=19, ~156=17...(18) QD PHE 92 + HB3 PRO 58 OK 32 94 35 99 3.4-6.1 3.8/170=71, 2.2/2175=44, ~156=37, ~2170=37...(14) H LEU 96 + HB3 PRO 358 OK 31 97 50 63 1.5-4.9 2162/3.0=13, 1183/1.8=13, ~3341=12, ~3344=10...(14) H LEU 96 - HB3 PRO 58 poor 12 97 25 48 3.6-5.7 4.9/8178=26, 1183/1.8=7, 3.0/3345=7, ~978=4...(10) Violated in 0 structures by 0.00 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 2 out of 10 assignments used, quality = 0.86: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.7-2.7 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 33 79 43 98 1.5-4.8 2.3/121=20, 2.3/2141=20, 2.3/2143=19, 122/1.8=19...(34) HB VAL 119 - HB3 PRO 58 far 0 57 0 - 4.5-6.4 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 6.2-8.3 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 7.3-11.3 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 7.6-10.1 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 8.6-11.7 HB2 LEU 89 - HB3 PRO 358 far 0 68 0 - 8.8-15.0 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 8.9-12.1 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 8256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 60 + HB3 PRO 358 far 0 96 0 - 4.8-8.6 HG2 GLN 101 + HB3 PRO 358 far 0 57 0 - 5.0-7.9 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 5.3-9.0 HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 6.5-9.1 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 7.1-10.4 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 7.1-11.7 HB VAL 88 + HB3 PRO 58 far 0 75 0 - 9.1-12.3 HB VAL 88 + HB3 PRO 358 far 0 75 0 - 9.2-13.1 Violated in 20 structures by 1.85 A. Peak 8258 from fc12no.peaks (0.95, 2.08, 33.13 ppm; 4.15 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 93 + HB3 PRO 358 far 8 83 10 - 3.9-8.3 QD1 LEU 93 + HB3 PRO 58 far 0 83 0 - 5.6-10.0 QD1 LEU 118 + HB3 PRO 358 far 0 77 0 - 7.4-10.8 QD1 LEU 118 + HB3 PRO 58 far 0 77 0 - 7.9-9.9 HG LEU 65 + HB3 PRO 58 far 0 68 0 - 8.4-11.3 HG LEU 65 + HB3 PRO 358 far 0 68 0 - 8.6-11.1 Violated in 20 structures by 3.44 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.53 A increased from 4.03 A): 6 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + HB2 PRO 58 OK 77 99 80 97 2.6-4.2 867/4.9=29, 167/3.9=28, 856/2132=27, 8254/1.8=26...(19) HZ PHE 92 + HB2 PRO 58 OK 60 60 100 100 1.7-4.4 168=60, 170/1.8=57, 2.2/156=48, 169/2.3=39...(17) QD PHE 92 + HB2 PRO 58 OK 46 100 48 97 2.7-4.9 3.8/168=55, 2.2/156=48, ~157=31, ~2175=31...(14) HE22 GLN 59 + HB2 PRO 358 OK 43 99 50 88 1.0-4.0 6.6/860=30, 2165/2.3=17, 866/3.0=17, ~846=16...(17) QD PHE 92 + HB2 PRO 358 OK 32 100 40 80 3.6-8.4 2.2/156=21, ~157=21, 152/1.8=17, ~2175=15...(16) H LEU 96 + HB2 PRO 358 OK 30 93 50 64 1.5-3.7 2162/3.0=11, ~3341=11, 3.8/3337=10, 8254/1.8=10...(14) HZ PHE 92 - HB2 PRO 358 far 8 60 13 - 3.2-8.2 H LEU 96 - HB2 PRO 58 far 7 93 8 - 4.5-6.7 Violated in 0 structures by 0.00 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.78: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.3 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 31 68 45 100 2.4-5.5 8255/1.8=27, 2.3/121=24, 7.4/860=22, 2.3/2135=21...(36) HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 8.1-12.0 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 8.3-12.8 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 8.5-11.5 QG GLU 54 - HB2 PRO 58 far 0 60 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 8263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HB2 PRO 58 far 0 99 0 - 9.8-12.9 Violated in 20 structures by 9.77 A. Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 4.16 A increased from 3.91 A): 4 out of 19 assignments used, quality = 0.95: QB LEU 84 + QD1 LEU 87 OK 85 97 88 100 1.1-4.9 2.5/3123=77, 3114/2.1=62, 3001/3.1=58, 2998/3049=41...(28) HB2 LEU 86 + QD1 LEU 87 OK 34 99 35 98 3.1-6.6 3.1/3049=85, 4.6/1104=37, ~3052=27, 6.1/348=22...(12) HG2 ARG 70 + QD1 LEU 87 OK 33 83 43 93 2.8-5.3 1.8/2572=39, 2574=37, 2.5/2573=28, 3.0/2567=25...(11) QB LEU 84 + QD1 LEU 387 OK 31 97 35 90 1.7-5.1 2998/3049=31, 3114/2.1=30, 1782/8186=20, 3114/3116=20...(17) ?HB3 LEU 73 - QD1 LEU 87 poor 20 26 75 - 1.7-4.9 HB2 LEU 86 - QD1 LEU 387 poor 12 99 38 32 1.4-7.8 4.6/1104=10, 7.3/3116=7, 6.1/843=7, 3084/4.6=5...(8) QE MET 83 - QD1 LEU 87 far 0 96 0 - 4.5-7.4 HG2 ARG 70 - QD1 LEU 387 far 0 83 0 - 5.6-9.0 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 6.1-11.4 QE MET 83 - QD1 LEU 387 far 0 96 0 - 6.4-8.4 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 6.6-10.9 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 6.7-11.1 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 7.0-10.7 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 7.3-10.9 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 7.4-9.9 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 7.7-12.6 HG2 ARG 78 - QD1 LEU 387 far 0 99 0 - 8.5-14.3 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 8273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 2 out of 15 assignments used, quality = 0.85: HA LEU 84 + QD1 LEU 87 OK 65 69 95 100 1.2-3.9 2.5/3117=82, 3.0/3097=42, ~3114=38, 3131/3.1=36...(21) HA ARG 66 + QD1 LEU 87 OK 57 94 65 93 2.8-5.4 8226/2.1=50, 2431=38, 8234/6.6=27, 2541/2560=26...(12) HA ARG 66 - QD1 LEU 387 poor 20 94 35 59 1.3-5.7 8226/2.1=26, 2431=19, 8226/3116=15, 2.5/2427=5...(11) HA LEU 84 - QD1 LEU 387 far 12 69 18 - 3.1-6.1 HD3 PRO 112 - QD1 LEU 87 far 2 85 3 - 4.5-9.9 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 4.9-8.2 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 5.5-10.2 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 5.6-9.1 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.0-8.6 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 7.1-9.9 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 7.7-10.0 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 9.0-12.1 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 9.1-14.0 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 9.3-12.9 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 8274 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 far 7 66 10 - 4.4-6.5 HD1 TRP 72 + QD1 LEU 87 far 2 74 3 - 4.6-7.4 HD1 TRP 72 + QD1 LEU 387 far 0 74 0 - 5.9-10.3 HZ PHE 47 + QD1 LEU 387 far 0 66 0 - 6.0-9.1 Violated in 17 structures by 0.61 A. Peak 8275 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 12 100 13 - 3.2-5.8 Violated in 18 structures by 0.91 A. Peak 8276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB2 CYS 69 far 12 100 13 - 3.3-5.6 ?HB3 LEU 73 + HB2 CYS 369 far 2 100 3 - 4.1-8.9 Violated in 18 structures by 0.57 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 3 out of 7 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 53 93 73 78 1.9-3.2 1931/2.1=33, 754/4.7=26, 236/4.1=17, 1901/3.1=16...(9) HG LEU 73 + QD1 LEU 373 OK 21 97 30 71 1.8-5.4 2.1/1930=19, 1915=19, ~1930=9, ~1930=9...(16) ?HB3 LEU 73 - QD1 LEU 373 far 7 93 8 - 2.6-4.5 QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 7.7-10.9 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 8.0-10.9 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.91 A increased from 4.13 A): 4 out of 10 assignments used, quality = 0.90: HA LEU 84 + QD1 LEU 73 OK 56 66 85 100 1.1-3.8 3123/3115=55, 4.0/2997=52, ~8247=45, 5.3/2972=45...(31) HA LEU 84 + QD1 LEU 373 OK 44 66 68 100 2.3-4.2 4.0/8312=77, 3123/8270=54, 2.5/2939=38, 3.7/2993=36...(26) HA LYS 80 + QD1 LEU 73 OK 43 97 45 99 1.6-6.0 1639/1635=91, 2861/2997=48, 2903/1073=43, 2904/1081=22...(8) HA LYS 80 + QD1 LEU 373 OK 32 97 40 82 2.1-6.1 2861/8312=71, 2904/1081=17, 2990/2963=9, 2991/2969=8...(6) HA ARG 66 - QD1 LEU 73 far 2 91 3 - 4.9-8.1 HA ARG 66 - QD1 LEU 373 far 2 91 3 - 5.1-8.4 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 8.0-12.6 HD3 PRO 112 - QD1 LEU 373 far 0 82 0 - 9.6-12.7 HA LEU 62 - QD1 LEU 373 far 0 95 0 - 9.6-13.6 HA LEU 62 - QD1 LEU 73 far 0 95 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 8281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.13 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 1.5-3.3 2261=60, 8215/8289=43, 779/2368=41, 2374/2.1=39...(27) QD2 LEU 62 + QD1 LEU 365 OK 50 99 53 96 1.4-3.6 2374/2.1=39, 2261=30, 2366/3.1=21, 2367/3.1=20...(24) HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 5.5-8.9 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 7.0-10.9 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 7.3-10.1 HB3 ARG 44 - QD1 LEU 365 far 0 92 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 2 out of 11 assignments used, quality = 0.46: QG ARG 66 + QD1 LEU 65 OK 27 99 30 91 2.0-6.2 942/946=52, 6.7=23, 953/957=23, 6.9/936=21...(12) QG ARG 66 + QD1 LEU 365 OK 26 99 35 74 1.6-7.0 307/304=33, 2.5/8286=22, 2.5/8285=15, ~2360=15...(8) QB ALA 95 - QD1 LEU 65 poor 19 63 33 94 2.6-5.2 8168=63, 1711/2.1=46, 3232/3230=41, 1728/2401=17...(9) QB ALA 95 - QD1 LEU 365 far 11 63 18 - 3.7-6.2 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 7.8-10.0 QG ARG 74 - QD1 LEU 65 far 0 100 0 - 7.9-11.6 QB ALA 43 - QD1 LEU 365 far 0 71 0 - 8.5-11.2 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 8.9-12.3 QG ARG 74 - QD1 LEU 365 far 0 100 0 - 9.5-14.3 Violated in 4 structures by 0.12 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.65 A increased from 4.13 A): 2 out of 6 assignments used, quality = 0.72: HB3 PHE 92 + QD1 LEU 65 OK 64 71 90 100 1.5-4.4 2.4/2395=90, 3.0/3230=74, 1.8/8286=59, ~2402=54...(17) HD3 ARG 66 + QD1 LEU 365 OK 24 96 33 76 1.3-8.9 1.8/8286=30, 2.5/8283=28, ~2360=22, ~8295=12...(11) HD3 ARG 66 - QD1 LEU 65 far 14 96 15 - 3.0-6.9 HB3 PHE 47 - QD1 LEU 65 far 2 98 3 - 4.8-7.0 HB3 PHE 92 - QD1 LEU 365 far 2 71 3 - 4.9-7.0 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 6.2-9.9 Violated in 0 structures by 0.00 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.34: HB2 PHE 92 + QD1 LEU 65 OK 34 97 35 100 2.5-5.5 2.4/2395=79, 3.0/3230=62, 1.8/8285=47, ~2402=43...(17) HD2 ARG 66 - QD1 LEU 365 poor 17 76 33 69 1.6-8.6 285/292=28, 2.5/8283=24, 1.8/8285=17, ~8295=10...(9) HD2 ARG 66 - QD1 LEU 65 far 8 76 10 - 1.4-6.9 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 5.3-7.1 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 5.9-9.4 HA CYS 69 - QD1 LEU 365 far 0 100 0 - 6.5-10.8 Violated in 15 structures by 0.71 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.11 A increased from 3.47 A): 1 out of 8 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.1-3.9 4.0=100 HA LEU 89 - QD1 LEU 65 far 14 97 15 - 3.3-6.1 HA LEU 65 - QD1 LEU 365 far 0 99 0 - 5.5-8.2 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 5.5-8.7 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 7.2-10.0 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 8.0-10.6 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 8.5-11.8 HA GLN 82 - QD1 LEU 65 far 0 63 0 - 9.7-12.9 Violated in 1 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 4.17 A increased from 3.52 A): 1 out of 9 assignments used, quality = 0.89: HA PHE 92 + QD1 LEU 65 OK 89 89 100 100 1.7-4.2 3230=89, 3.7/2395=60, 3229/2.1=60, 3.0/2401=46...(21) HA PHE 92 - QD1 LEU 365 far 9 89 10 - 3.9-5.4 HA GLU 90 - QD1 LEU 365 far 3 63 5 - 3.4-8.1 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.0-7.4 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 7.5-12.0 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 9.1-10.8 HA ARG 46 - QD1 LEU 365 far 0 60 0 - 9.3-13.2 HD2 PRO 75 - QD1 LEU 65 far 0 97 0 - 9.6-12.6 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 8290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 8291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 + QD1 LEU 65 far 0 100 0 - 9.5-13.3 Violated in 20 structures by 7.02 A. Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 3 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-3.0 3.1=100 QG2 ILE 100 + QD1 LEU 96 OK 35 95 38 100 3.4-5.2 2.1/3463=61, 3.2/3468=47, ~3472=39, 3.2/3470=39...(23) QD1 LEU 93 + QD1 LEU 96 OK 35 78 45 100 1.8-5.9 2.1/3318=91, 2.1/3265=57, 3.9/3261=49, 4.7/3357=28...(12) QD1 LEU 93 - QD1 LEU 396 far 6 78 8 - 3.5-7.3 HB3 LEU 96 - QD1 LEU 396 far 5 99 5 - 4.1-7.4 QD1 LEU 118 - QD1 LEU 96 far 0 85 0 - 4.5-5.6 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 4.7-7.4 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.2-6.9 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.0-9.2 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 6.4-7.8 QD1 LEU 118 - QD1 LEU 396 far 0 85 0 - 6.5-8.5 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 8.6-11.1 Violated in 0 structures by 0.00 A. Peak 8293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 5.1-9.8 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 6.0-8.7 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 7.4-9.9 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 7.6-11.8 QD1 ILE 100 + QD2 LEU 365 far 0 97 0 - 8.8-11.5 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 9.1-10.8 QD1 LEU 122 + QD2 LEU 65 far 0 100 0 - 9.6-14.4 Violated in 20 structures by 2.87 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.88 A): 1 out of 13 assignments used, quality = 0.49: QB ALA 95 + QD2 LEU 65 OK 49 99 50 100 2.0-4.7 1711=85, 1712/2.1=70, 278/2403=53, 3232/3229=38...(13) QG ARG 66 - QD2 LEU 365 poor 14 91 28 58 2.2-6.0 2.5/2360=21, 8283/2.1=14, ~8286=12, 307/303=11...(8) QB ALA 95 - QD2 LEU 365 far 7 99 8 - 3.8-6.3 QG ARG 48 - QD2 LEU 365 far 2 95 3 - 3.8-6.9 QG ARG 66 - QD2 LEU 65 far 0 91 0 - 4.2-6.9 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.0-6.5 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 6.4-10.4 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.7-9.3 QG ARG 74 - QD2 LEU 65 far 0 82 0 - 7.5-12.0 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 8.6-11.5 QB ALA 43 - QD2 LEU 365 far 0 100 0 - 9.3-11.6 Violated in 3 structures by 0.05 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 1 out of 12 assignments used, quality = 0.51: HG2 GLN 91 + QD2 LEU 65 OK 51 100 58 89 1.4-3.6 1.8/3216=33, 3214=27, 3213/2.1=24, 5.4/2409=19...(11) HG2 GLN 91 - QD2 LEU 365 poor 16 100 28 59 1.3-6.3 1.8/3216=20, 3213/2.1=13, ~3215=12, 3214=12...(8) QB ARG 66 - QD2 LEU 365 far 10 67 15 - 1.8-6.0 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 4.3-8.7 QB ARG 66 - QD2 LEU 65 far 0 67 0 - 4.6-6.0 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 5.8-9.5 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 6.3-10.1 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 6.7-10.3 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 6.9-11.6 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 7.0-10.9 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 7.4-12.7 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 9.6-13.9 Violated in 1 structures by 0.01 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 + QD2 LEU 65 far 0 96 0 - 10.0-14.2 Violated in 20 structures by 9.23 A. Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 1 out of 7 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.7-3.4 168=100, 3.0/937=55, 3.6/947=33, ~936=33...(17) HA LEU 89 - QD2 LEU 65 far 2 82 3 - 3.9-7.7 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 5.4-7.5 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 6.8-10.7 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.6-10.8 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.2-11.8 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.0-12.6 Violated in 1 structures by 0.01 A. Peak 8299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 3.99 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 0 62 0 - 4.8-7.4 H LEU 96 + QD2 LEU 365 far 0 62 0 - 6.7-9.6 Violated in 20 structures by 1.90 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.50: QB ALA 116 + QD1 LEU 62 OK 50 100 50 100 1.5-4.9 1619=99, 2.9/978=30, 2.1/3885=29, 1294/1299=23...(19) QB ALA 116 - QD1 LEU 362 far 15 100 15 - 2.4-5.3 HG3 GLN 91 - QD1 LEU 62 far 2 63 3 - 2.5-8.7 HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 3.7-6.5 Violated in 18 structures by 1.16 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLN 91 + QD1 LEU 362 far 13 85 15 - 2.5-7.1 HG LEU 96 + QD1 LEU 362 far 2 89 3 - 3.5-10.1 HG2 GLN 91 + QD1 LEU 62 far 2 85 3 - 2.6-8.5 QB ARG 66 + QD1 LEU 62 far 0 100 0 - 4.2-7.3 QB ARG 66 + QD1 LEU 362 far 0 100 0 - 4.9-8.2 HG LEU 96 + QD1 LEU 62 far 0 89 0 - 5.3-9.9 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 5.7-8.8 HB3 PRO 109 + QD1 LEU 362 far 0 60 0 - 7.4-10.5 Violated in 20 structures by 1.68 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 4.20 A increased from 3.54 A): 5 out of 24 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 95 100 95 100 1.3-4.3 3752/2.1=56, 3792=55, ~3747=45, ~3746=43...(27) QB GLN 59 + QD1 LEU 62 OK 47 95 50 100 2.2-5.5 3.2/8308=62, 2.5/2196=46, ~2198=34, 897/5.1=31...(27) HB2 PRO 112 + QD1 LEU 362 OK 42 100 43 100 2.9-6.0 8265=97, 8264/2.1=77, 1.8/8267=72, ~8266=52...(18) QB GLN 59 + QD1 LEU 362 OK 32 95 35 98 1.8-6.2 ~8214=50, 881/4.8=35, ~8218=35, 2.5/2196=24...(24) HB3 PRO 58 + QD1 LEU 62 OK 21 78 30 91 3.2-6.1 2138/1619=53, 3.9/8308=53, 4.9/2196=26, 3889/3885=9...(14) HB3 PRO 58 - QD1 LEU 362 poor 20 78 25 - 3.7-7.5 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.0-6.8 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 5.1-8.8 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 5.7-10.1 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 5.9-11.0 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.0-9.6 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 6.0-9.1 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.2-9.4 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 7.0-10.4 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.4-10.1 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.7-11.4 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 8.0-11.2 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.1-12.6 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.8-12.6 QG PRO 126 - QD1 LEU 62 far 0 60 0 - 8.8-19.8 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 8.9-11.7 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.2-13.1 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 9.4-12.4 QG PRO 126 - QD1 LEU 362 far 0 60 0 - 9.6-21.7 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.22 A increased from 3.38 A): 5 out of 18 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 2.5-4.0 3.9=100 HA GLU 113 + QD1 LEU 62 OK 50 100 50 99 1.9-5.5 1623/1619=67, 3837=42, 2.9/1274=26, 3836/2260=26...(22) HA LEU 62 + QD1 LEU 362 OK 38 93 43 95 2.4-5.8 779/2269=32, 146=27, 8202/2270=21, 3.0/889=21...(19) HA GLU 113 + QD1 LEU 362 OK 31 100 33 97 3.3-6.0 3836/2.1=72, 4.9/8265=39, 4.9/8267=38, 3837=20...(15) HD3 PRO 112 + QD1 LEU 62 OK 29 97 30 99 2.0-6.3 ~3747=45, 3.0/3792=35, 3.0/2274=35, ~3752=28...(17) HA3 GLY 94 - QD1 LEU 362 far 7 99 8 - 3.9-7.4 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 4.6-8.1 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 5.6-9.6 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.6-9.7 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 5.7-8.3 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.8-9.1 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 6.3-10.8 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.5-8.9 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 7.3-10.3 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 7.5-12.0 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 7.8-11.5 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 9.0-11.4 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 8305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.79 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 90 + QD1 LEU 362 far 5 92 5 - 3.1-7.5 HA GLU 90 + QD1 LEU 62 far 0 92 0 - 4.4-8.4 HB3 SER 111 + QD1 LEU 62 far 0 60 0 - 5.3-8.3 HB3 SER 111 + QD1 LEU 362 far 0 60 0 - 7.0-10.5 HA ILE 100 + QD1 LEU 62 far 0 96 0 - 9.9-13.8 Violated in 20 structures by 3.64 A. Peak 8307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 8308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.26: H GLN 59 + QD1 LEU 62 OK 26 83 33 98 2.8-5.2 839/2.1=41, 2.9/2196=38, 838/3.1=36, 840/1619=30...(24) H GLN 59 - QD1 LEU 362 poor 17 83 20 - 2.9-7.4 H GLU 53 - QD1 LEU 362 far 0 78 0 - 7.7-12.5 H GLU 53 - QD1 LEU 62 far 0 78 0 - 7.8-12.1 H GLN 101 - QD1 LEU 362 far 0 65 0 - 8.5-13.0 H GLN 101 - QD1 LEU 62 far 0 65 0 - 9.2-12.9 Violated in 9 structures by 0.42 A. Peak 8309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 8310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 0 out of 8 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 62 poor 20 100 20 - 4.2-6.2 H ALA 115 + QD1 LEU 362 far 0 100 0 - 5.3-8.4 H ARG 70 + QD1 LEU 362 far 0 97 0 - 7.5-11.3 H ARG 70 + QD1 LEU 62 far 0 97 0 - 7.9-11.2 H GLY 121 + QD1 LEU 62 far 0 93 0 - 8.2-11.7 H VAL 104 + QD1 LEU 62 far 0 93 0 - 9.3-12.0 H GLY 121 + QD1 LEU 362 far 0 93 0 - 9.9-12.6 H VAL 104 + QD1 LEU 362 far 0 93 0 - 10.0-13.4 Violated in 20 structures by 1.75 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 5.25 A increased from 4.42 A): 2 out of 8 assignments used, quality = 1.00: H ALA 63 + QD1 LEU 62 OK 100 100 100 100 2.4-5.1 5.1=100 H ALA 63 + QD1 LEU 362 OK 27 100 30 89 4.3-7.7 5.1/2269=30, 176/889=26, 3.6/146=23, 6.0/2279=21...(11) H GLU 90 - QD1 LEU 362 poor 15 76 35 57 2.3-7.0 8205/2270=19, 4.6/2305=11, 2311/2.1=11, 2296/3.1=9...(9) H GLU 90 - QD1 LEU 62 poor 14 76 33 58 3.3-6.9 8205/2270=40, 2311/2.1=14, 8205/8300=12, 2311/2260=4 H HIS 51 - QD1 LEU 362 far 0 100 0 - 6.8-11.7 H HIS 51 - QD1 LEU 62 far 0 100 0 - 7.1-11.2 H THR 56 - QD1 LEU 62 far 0 99 0 - 8.9-12.5 H THR 56 - QD1 LEU 362 far 0 99 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 2 out of 15 assignments used, quality = 0.93: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 HB3 ARG 74 + QD1 LEU 84 OK 22 100 48 47 1.1-3.0 2684/3006=17, 3.2/8315=11, 3.9/3026=10, 2677/2680=10...(6) QE MET 83 - QD1 LEU 84 poor 20 60 33 - 2.2-4.1 HG LEU 87 - QD1 LEU 84 far 0 99 0 - 3.0-6.1 QE MET 83 - QD1 LEU 384 far 0 60 0 - 3.1-6.1 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 3.4-8.5 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 3.5-7.3 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 3.8-5.5 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.0-6.6 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 4.2-7.8 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 6.6-12.5 HB3 GLU 41 - QD1 LEU 84 far 0 99 0 - 8.3-12.0 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 9.3-12.7 QB ARG 48 - QD1 LEU 384 far 0 83 0 - 9.9-13.7 QB ARG 48 - QD1 LEU 84 far 0 83 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 8314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 6.9-11.5 HG2 PRO 112 + QD1 LEU 384 far 0 93 0 - 8.9-12.1 Violated in 20 structures by 5.86 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.09 A): 1 out of 8 assignments used, quality = 0.35: HD3 PRO 75 + QD1 LEU 84 OK 35 100 38 93 1.7-4.6 1.8/3006=54, 2.9/2697=34, 2688/2996=31, 3.6/3007=30...(12) QD ARG 74 - QD1 LEU 84 poor 20 89 40 56 1.6-4.2 5.9/3006=14, 5.1/3026=12, 5.9/2680=11, 3.2/8313=10...(8) HD3 ARG 70 - QD1 LEU 84 far 12 93 13 - 2.6-4.3 QD ARG 74 - QD1 LEU 384 far 4 89 5 - 2.4-8.4 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 4.2-8.9 HD3 ARG 70 - QD1 LEU 384 far 0 93 0 - 4.7-8.3 HD3 PRO 75 - QD1 LEU 384 far 0 100 0 - 4.7-7.8 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 5.5-9.9 Violated in 14 structures by 0.68 A. Peak 8316 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 384 far 5 100 5 - 2.0-7.7 HA MET 83 + QD1 LEU 84 far 0 100 0 - 3.5-5.2 Violated in 20 structures by 1.88 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 + QD1 LEU 84 far 0 100 0 - 9.9-15.0 Violated in 20 structures by 9.86 A. Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 4.6-6.9 HA GLN 82 + QD1 LEU 384 far 0 100 0 - 5.7-10.8 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 8.1-11.1 Violated in 20 structures by 2.91 A. Peak 8319 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 84 far 0 87 0 - 6.8-9.2 QD PHE 47 + QD1 LEU 384 far 0 87 0 - 7.7-11.1 Violated in 20 structures by 4.93 A. Peak 8320 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 5 60 8 - 4.6-5.8 H LEU 87 + QD1 LEU 384 far 0 60 0 - 4.9-7.6 Violated in 20 structures by 1.24 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 0 out of 6 assignments used, quality = 0.00: H LEU 73 + QD1 LEU 84 far 11 60 18 - 2.0-5.3 H ARG 70 + QD1 LEU 84 far 7 100 8 - 3.1-4.8 H LEU 73 + QD1 LEU 384 far 0 60 0 - 3.8-7.6 H ARG 70 + QD1 LEU 384 far 0 100 0 - 5.1-8.8 H GLU 41 + QD1 LEU 84 far 0 100 0 - 8.3-10.6 H GLU 41 + QD1 LEU 384 far 0 100 0 - 9.6-13.9 Violated in 19 structures by 0.73 A. Peak 8322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: H GLN 71 + QD1 LEU 84 far 4 81 5 - 3.7-5.3 H GLN 71 + QD1 LEU 384 far 0 81 0 - 6.9-10.4 Violated in 20 structures by 2.71 A. Peak 8323 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 84 far 0 95 0 - 5.1-7.3 H CYS 69 + QD1 LEU 384 far 0 95 0 - 7.2-10.9 H LEU 65 + QD1 LEU 84 far 0 65 0 - 7.5-10.3 Violated in 20 structures by 2.93 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 11 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 116 - QB ALA 416 far 10 100 10 - 3.4-5.0 HA ALA 115 - QB ALA 416 far 2 96 3 - 3.6-6.0 HA LEU 89 - QB ALA 416 far 0 97 0 - 4.1-8.3 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.8-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 5.8-7.8 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 8.1-12.2 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 8.3-12.8 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.5-10.1 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.7-10.0 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.2-10.8 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.777 Average number of used assignments : 1.193 Average rank of reference assignment: 1.007 Peaks with increased upper limit : 1138 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.47 A Atom Residue Shift Peaks Used Expect H GLY 128 7.940 29 0 2 QA GLY 128 3.838 36 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 4 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 2 0 4 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.062 1 0 4 HA3 GLY 339 4.211 2 0 4 HA PRO 340 4.693 3 0 4 QB PRO 340 2.736 4 0 10 HG2 PRO 340 2.267 5 0 5 HG3 PRO 340 2.110 4 0 5 HD2 PRO 340 3.845 4 0 7 HD3 PRO 340 3.697 4 0 7 H GLU 341 7.963 9 0 11 HA GLU 341 4.466 3 0 7 HB2 GLU 341 2.051 3 0 5 HB3 GLU 341 1.796 7 0 5 HG2 GLU 341 2.316 0 0 5 HG3 GLU 341 2.194 1 0 5 H ALA 342 7.875 3 0 7 HA ALA 342 4.059 6 0 6 QB ALA 342 1.443 8 0 5 H ALA 343 7.858 4 0 5 HA ALA 343 4.047 7 0 4 QB ALA 343 1.609 13 0 8 H ARG 344 8.426 23 0 7 HA ARG 344 2.733 14 0 10 HB2 ARG 344 1.502 5 0 13 HB3 ARG 344 0.295 7 0 13 HG2 ARG 344 0.604 4 0 11 HG3 ARG 344 -0.750 7 0 11 HD2 ARG 344 3.183 9 1 11 HD3 ARG 344 2.608 11 1 11 HE ARG 344 8.632 9 2 8 H LEU 345 8.111 11 0 7 HA LEU 345 3.763 12 0 7 HB2 LEU 345 1.756 3 0 8 HB3 LEU 345 1.390 4 0 8 HG LEU 345 1.615 6 0 5 QD1 LEU 345 0.818 11 0 6 QD2 LEU 345 0.728 12 0 6 H ARG 346 7.543 14 0 8 HA ARG 346 3.980 11 0 7 QB ARG 346 1.924 8 0 9 QG ARG 346 1.647 4 0 4 QD ARG 346 3.254 5 0 5 H PHE 347 7.650 12 0 9 HA PHE 347 4.429 5 0 8 HB2 PHE 347 3.273 5 0 11 HB3 PHE 347 3.035 11 0 11 QD PHE 347 7.244 18 0 17 QE PHE 347 7.368 18 4 20 HZ PHE 347 7.180 16 3 10 H ARG 348 8.370 12 0 8 HA ARG 348 3.834 10 0 11 QB ARG 348 1.783 5 0 11 QG ARG 348 1.618 6 0 6 QD ARG 348 2.841 7 0 10 HE ARG 348 9.927 6 0 8 H CYS 349 8.028 11 0 7 HA CYS 349 4.529 2 0 4 HB2 CYS 349 3.081 5 0 4 HB3 CYS 349 2.883 4 0 4 H PHE 350 6.894 13 0 8 HA PHE 350 4.141 12 0 5 HB2 PHE 350 3.259 10 0 7 HB3 PHE 350 2.614 11 0 7 QD PHE 350 7.023 17 1 14 QE PHE 350 7.291 20 2 19 H HIS 351 7.725 10 1 5 HA HIS 351 4.724 2 0 10 HB3 HIS 351 2.874 11 0 4 HD2 HIS 351 7.036 3 0 3 HE1 HIS 351 8.158 8 0 2 H TYR 352 8.296 12 1 8 HA TYR 352 4.101 20 0 7 QB TYR 352 2.784 10 3 14 QD TYR 352 6.816 24 6 20 H GLU 353 8.449 8 0 8 HA GLU 353 4.233 12 0 6 HB2 GLU 353 1.973 9 0 9 HB3 GLU 353 1.791 10 0 9 QG GLU 353 2.152 16 0 10 H GLU 354 8.438 15 0 8 HA GLU 354 3.831 8 0 6 QB GLU 354 2.017 4 0 5 QG GLU 354 2.264 9 0 5 H ALA 355 8.401 9 0 9 HA ALA 355 4.279 8 0 3 QB ALA 355 1.433 9 1 6 H THR 356 7.716 8 0 10 HA THR 356 4.253 11 0 4 HB THR 356 4.290 10 0 5 QG2 THR 356 1.283 16 2 13 HA2 GLY 357 4.208 3 0 5 HA3 GLY 357 4.423 3 0 5 HG2 PRO 358 2.261 11 4 23 HG3 PRO 358 2.195 7 6 23 HD2 PRO 358 4.091 11 6 22 HE22 GLN 359 6.913 10 6 22 H GLU 360 8.578 11 2 7 HA GLU 360 4.223 20 0 9 HB2 GLU 360 2.125 22 0 9 HB3 GLU 360 2.004 9 0 9 HG2 GLU 360 2.406 6 0 8 HG3 GLU 360 2.354 10 0 8 H ALA 361 7.789 12 2 11 HA ALA 361 4.316 19 0 8 QB ALA 361 1.893 28 5 22 HA LEU 362 3.781 17 2 12 HB2 LEU 362 1.753 14 2 12 HB3 LEU 362 1.314 8 2 12 HA ALA 363 4.101 4 0 2 QB ALA 363 1.549 12 1 6 H GLN 364 8.129 8 0 8 HA GLN 364 4.120 13 0 8 HB2 GLN 364 2.283 9 0 7 HB3 GLN 364 2.140 27 0 7 HG2 GLN 364 2.726 12 0 9 HG3 GLN 364 2.482 11 0 9 HE21 GLN 364 7.652 13 0 7 HE22 GLN 364 6.870 13 0 7 H LEU 365 8.628 16 1 8 HA LEU 365 3.917 10 1 10 HB2 LEU 365 1.946 11 2 15 HB3 LEU 365 1.349 11 2 15 HG LEU 365 0.976 10 2 11 QD2 LEU 365 0.598 23 5 26 H ARG 366 8.675 14 1 12 HA ARG 366 3.800 28 2 10 QB ARG 366 1.861 10 3 11 QG ARG 366 1.591 10 2 9 HD3 ARG 366 3.038 18 1 6 H GLU 367 7.387 14 0 9 HA GLU 367 4.212 19 0 6 QB GLU 367 2.121 22 0 10 HG2 GLU 367 2.374 12 0 7 HG3 GLU 367 2.254 10 1 7 H LEU 368 8.514 22 0 10 HA LEU 368 4.067 8 0 7 HB2 LEU 368 2.162 9 0 11 HB3 LEU 368 1.515 9 0 11 HG LEU 368 2.039 10 0 6 QD1 LEU 368 1.047 18 0 19 QD2 LEU 368 0.967 15 0 19 H CYS 369 8.588 7 0 8 HB2 CYS 369 2.601 11 1 10 HB3 CYS 369 2.508 12 0 10 H ARG 370 7.962 9 0 13 HA ARG 370 3.616 7 0 19 QB ARG 370 1.978 13 1 15 HG2 ARG 370 1.745 11 0 15 HG3 ARG 370 1.528 10 0 15 HD2 ARG 370 3.228 11 1 16 HD3 ARG 370 3.164 11 1 16 H GLN 371 8.308 15 0 8 HA GLN 371 3.978 7 0 9 QB GLN 371 2.140 10 0 8 HG2 GLN 371 2.706 6 0 7 HG3 GLN 371 2.449 8 0 7 HE21 GLN 371 7.863 5 0 8 HE22 GLN 371 6.725 5 0 8 H TRP 372 7.345 23 1 12 HA TRP 372 4.888 1 0 5 HB2 TRP 372 3.321 8 0 8 HB3 TRP 372 2.763 9 0 8 HD1 TRP 372 7.177 14 0 12 HE3 TRP 372 7.113 12 1 10 HE1 TRP 372 10.324 15 0 9 HZ3 TRP 372 7.099 8 2 18 HZ2 TRP 372 7.364 18 3 10 H LEU 373 7.992 13 0 11 HA LEU 373 3.235 10 1 8 HB2 LEU 373 1.257 10 3 17 HB3 LEU 373 0.972 35 4 17 QD2 LEU 373 -0.640 20 10 35 H ARG 374 8.350 16 1 17 HA ARG 374 4.132 4 0 13 HB2 ARG 374 1.921 16 0 14 HB3 ARG 374 1.798 8 0 14 QG ARG 374 1.586 11 0 13 QD ARG 374 3.195 7 0 11 HA PRO 375 4.349 11 0 2 QB PRO 375 2.088 5 0 6 QG PRO 375 1.986 10 1 7 HD2 PRO 375 3.999 10 0 15 HD3 PRO 375 3.178 13 0 15 H GLU 376 9.829 15 0 8 HA GLU 376 4.193 5 0 5 QB GLU 376 1.990 5 0 6 HG2 GLU 376 2.387 4 0 5 HG3 GLU 376 2.284 7 0 5 H VAL 377 7.781 11 0 8 HA VAL 377 4.425 5 0 5 HB VAL 377 2.191 8 0 4 QG1 VAL 377 0.901 27 2 23 QG2 VAL 377 0.884 16 1 23 H ARG 378 8.027 14 0 7 HA ARG 378 4.631 6 0 6 HB2 ARG 378 1.703 9 0 11 HB3 ARG 378 1.528 8 0 11 HG2 ARG 378 1.769 11 0 9 HG3 ARG 378 1.479 8 0 9 HD2 ARG 378 3.063 23 0 5 HD3 ARG 378 2.772 10 0 5 H SER 379 8.542 15 0 7 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 6 HB3 SER 379 3.996 4 0 6 H LYS 380 9.093 10 0 12 HA LYS 380 3.790 13 0 13 HB2 LYS 380 1.873 10 0 7 HB3 LYS 380 1.498 10 0 7 HG2 LYS 380 1.622 4 0 8 HG3 LYS 380 1.168 6 0 8 QD LYS 380 1.742 9 0 7 HE2 LYS 380 3.081 11 0 6 HE3 LYS 380 2.984 10 0 6 H GLU 381 8.707 15 0 10 HA GLU 381 3.833 8 0 5 HB2 GLU 381 2.013 15 0 5 HB3 GLU 381 1.939 15 0 5 HG2 GLU 381 2.417 8 0 5 HG3 GLU 381 2.220 4 0 5 H GLN 382 7.849 14 0 10 HA GLN 382 3.952 14 0 6 QB GLN 382 1.998 2 0 4 QG GLN 382 2.445 7 0 6 H MET 383 8.241 17 0 9 HA MET 383 3.662 11 0 6 HB2 MET 383 2.220 11 2 13 HB3 MET 383 1.664 11 1 13 HG2 MET 383 2.595 12 2 11 HG3 MET 383 2.149 10 2 11 QE MET 383 1.774 25 0 19 H LEU 384 8.048 8 2 13 HG LEU 384 1.819 5 1 6 QD1 LEU 384 0.738 26 2 29 H GLU 385 7.872 16 1 11 HA GLU 385 4.073 6 0 5 QB GLU 385 2.122 6 0 8 HG2 GLU 385 2.390 8 0 7 HG3 GLU 385 2.259 4 0 7 H LEU 386 7.190 20 3 12 HA LEU 386 4.190 17 0 8 HB2 LEU 386 1.765 8 0 15 HB3 LEU 386 1.338 9 2 15 HG LEU 386 1.806 12 1 13 QD1 LEU 386 0.667 15 3 26 QD2 LEU 386 0.888 16 1 26 H LEU 387 7.569 15 2 14 HA LEU 387 4.495 5 2 14 HB2 LEU 387 2.327 10 2 18 HB3 LEU 387 1.690 5 0 18 QD1 LEU 387 0.738 17 7 43 QD2 LEU 387 0.999 17 13 44 H VAL 388 8.961 17 2 9 HA VAL 388 3.716 15 2 12 HB VAL 388 2.323 9 0 11 QG1 VAL 388 0.905 33 4 38 QG2 VAL 388 1.112 22 0 38 H LEU 389 8.509 20 1 8 HA LEU 389 3.935 15 0 17 HB2 LEU 389 2.266 8 0 14 HB3 LEU 389 1.333 8 0 14 HG LEU 389 1.732 7 0 7 QD1 LEU 389 0.814 16 0 20 QD2 LEU 389 0.736 16 0 20 H GLU 390 7.747 16 0 10 HA GLU 390 4.037 3 0 12 QB GLU 390 2.471 6 0 14 QG GLU 390 2.139 2 0 8 H GLN 391 7.918 13 3 14 HA GLN 391 3.969 11 1 12 QB GLN 391 1.685 4 3 22 HE21 GLN 391 6.673 7 3 10 HE22 GLN 391 6.443 4 3 10 HA PHE 392 3.992 11 3 17 HB2 PHE 392 3.102 6 3 14 HB3 PHE 392 3.051 13 1 14 HZ PHE 392 6.891 15 2 13 H LEU 393 8.134 15 2 16 HA LEU 393 3.752 12 1 12 HB2 LEU 393 1.930 9 1 11 HB3 LEU 393 1.369 7 0 11 HG LEU 393 1.996 10 0 9 QD1 LEU 393 0.933 15 3 26 QD2 LEU 393 0.796 16 1 26 H GLY 394 7.775 16 3 10 HA2 GLY 394 3.757 5 1 13 HA3 GLY 394 3.788 5 2 13 HA ALA 395 4.497 1 1 14 HA LEU 396 4.066 15 6 22 HB2 LEU 396 1.544 10 6 22 HB3 LEU 396 0.918 11 6 22 HG LEU 396 1.874 8 4 15 QD1 LEU 396 0.540 21 7 44 HA PRO 397 4.765 6 0 6 HB2 PRO 397 2.582 11 0 12 HB3 PRO 397 2.034 4 0 12 HG2 PRO 397 2.284 12 0 12 HG3 PRO 397 2.099 9 0 12 HD2 PRO 397 3.818 10 4 20 HD3 PRO 397 3.236 14 2 20 HA PRO 398 4.161 15 0 7 HB2 PRO 398 2.399 5 0 8 HB3 PRO 398 1.988 10 0 8 HG2 PRO 398 2.187 6 0 6 HG3 PRO 398 2.101 14 0 6 HD2 PRO 398 3.897 2 0 11 HD3 PRO 398 3.835 10 0 11 H GLU 399 9.547 8 0 11 HA GLU 399 4.151 5 0 3 QB GLU 399 2.045 7 0 4 QG GLU 399 2.338 12 0 11 H ILE 400 7.361 21 0 13 HA ILE 400 4.010 9 0 6 HB ILE 400 1.815 15 0 11 QG2 ILE 400 0.898 15 1 12 HG12 ILE 400 1.577 11 1 15 HG13 ILE 400 1.165 11 0 15 QD1 ILE 400 0.878 19 1 26 H GLN 401 8.498 20 0 10 HA GLN 401 3.561 14 0 9 HB2 GLN 401 2.056 14 1 11 HB3 GLN 401 1.950 14 0 11 HG2 GLN 401 2.374 16 2 17 HG3 GLN 401 2.052 14 2 17 HE22 GLN 401 6.714 12 4 16 H ALA 402 8.082 9 0 6 HA ALA 402 4.132 5 0 3 QB ALA 402 1.446 10 0 3 H ARG 403 7.356 14 0 9 HA ARG 403 4.182 10 0 8 HB2 ARG 403 1.995 5 0 11 HB3 ARG 403 1.916 6 0 11 HG2 ARG 403 1.833 11 0 9 HG3 ARG 403 1.744 10 0 9 QD ARG 403 3.244 7 0 7 H VAL 404 7.966 12 0 9 HA VAL 404 3.797 9 0 11 HB VAL 404 1.965 9 0 12 QQG VAL 404 0.870 16 0 30 H GLN 405 8.577 8 0 7 HA GLN 405 3.973 3 0 7 QB GLN 405 2.094 4 0 9 QG GLN 405 2.400 15 0 8 HE21 GLN 405 7.257 7 0 8 HE22 GLN 405 6.696 7 0 8 H GLY 406 8.067 4 0 5 QA GLY 406 3.951 8 0 2 H GLN 407 7.462 7 0 10 HA GLN 407 4.327 8 0 4 QB GLN 407 2.299 6 0 10 QG GLN 407 2.438 4 0 6 HE21 GLN 407 7.486 10 0 9 HE22 GLN 407 6.899 6 0 9 H ARG 408 8.017 8 0 9 HA ARG 408 4.315 12 0 8 HB2 ARG 408 1.764 4 0 6 HB3 ARG 408 1.710 4 0 6 QG ARG 408 1.528 8 0 6 HD2 ARG 408 3.271 4 0 5 HD3 ARG 408 3.145 4 0 5 HA PRO 409 4.462 7 0 4 HB2 PRO 409 1.990 13 0 14 HB3 PRO 409 1.886 8 0 14 HG2 PRO 409 2.105 4 0 10 HG3 PRO 409 1.749 6 0 10 HD2 PRO 409 3.661 6 0 9 HD3 PRO 409 3.599 7 0 9 H GLY 410 8.920 14 0 10 HA2 GLY 410 3.819 7 0 3 HA3 GLY 410 4.280 4 0 3 H SER 411 7.454 16 0 12 HA SER 411 5.020 5 0 7 HB2 SER 411 4.309 7 0 10 HB3 SER 411 3.993 8 0 10 HA PRO 412 3.979 16 1 11 HB2 PRO 412 2.097 15 2 17 HB3 PRO 412 1.908 9 3 17 HG2 PRO 412 2.536 15 2 12 HG3 PRO 412 1.822 13 1 12 HD2 PRO 412 4.133 11 0 14 HD3 PRO 412 3.806 12 0 14 H GLU 413 8.930 18 2 14 HA GLU 413 3.798 23 1 6 HB2 GLU 413 2.016 13 0 6 HB3 GLU 413 1.918 14 0 6 H GLU 414 7.829 10 0 11 HA GLU 414 4.087 11 0 7 QB GLU 414 2.113 10 0 14 HG2 GLU 414 2.390 8 0 7 HG3 GLU 414 2.270 11 0 7 H ALA 415 7.947 16 1 9 HA ALA 415 3.936 19 0 13 QB ALA 415 1.405 26 2 20 H ALA 416 8.507 23 0 7 QB ALA 416 1.247 25 8 27 H ALA 417 7.760 17 0 7 HA ALA 417 4.241 10 0 7 QB ALA 417 1.522 10 0 6 H LEU 418 7.833 11 0 9 HA LEU 418 4.192 6 0 5 HB2 LEU 418 2.120 6 0 13 HB3 LEU 418 1.466 6 0 13 HG LEU 418 1.934 7 0 10 QD1 LEU 418 0.930 15 0 24 QD2 LEU 418 0.913 13 0 24 H VAL 419 7.903 16 0 12 HA VAL 419 3.487 11 0 9 HB VAL 419 2.270 7 0 11 QG1 VAL 419 1.094 17 1 35 QG2 VAL 419 0.982 21 3 35 H ASP 420 8.391 10 0 10 HA ASP 420 4.562 0 0 9 HB2 ASP 420 2.804 6 0 12 HB3 ASP 420 2.719 8 0 12 H GLY 421 7.966 10 0 6 QA GLY 421 3.976 10 0 2 H LEU 422 7.645 8 0 9 HA LEU 422 4.310 4 0 7 HB2 LEU 422 1.848 3 0 8 HB3 LEU 422 1.569 3 0 8 HG LEU 422 1.934 7 0 6 QD1 LEU 422 0.867 9 0 16 QD2 LEU 422 0.866 12 0 16 H ARG 423 7.804 9 0 7 HA ARG 423 4.326 4 0 6 QB ARG 423 1.973 1 0 6 HG2 ARG 423 1.822 7 0 7 HG3 ARG 423 1.753 7 0 7 QD ARG 423 3.322 8 0 6 H ARG 424 8.002 4 0 8 HA ARG 424 4.366 1 0 5 HB2 ARG 424 1.897 5 0 5 HB3 ARG 424 1.799 2 0 5 QG ARG 424 1.680 1 0 6 QD ARG 424 3.221 3 0 3 H GLU 425 8.249 4 0 6 HA GLU 425 4.588 3 0 6 HB2 GLU 425 2.058 13 0 6 HB3 GLU 425 1.935 13 0 6 QG GLU 425 2.304 5 0 5 HA PRO 426 4.437 1 0 3 HB2 PRO 426 2.312 1 0 6 HB3 PRO 426 1.981 1 0 6 QG PRO 426 2.067 0 0 5 HD2 PRO 426 3.822 2 0 8 HD3 PRO 426 3.732 0 0 8 H GLY 427 8.491 1 0 6 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 1 0 3 QA GLY 428 3.838 1 0 1 Peaks: selected : 5367 with assignment : 4771 without assignment : 596 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4179 with unique assignment : 3061 with short-range assignment |i-j|<=1: 2869 with medium-range assignment 1<|i-j|<5 : 659 with long-range assignment |i-j|>=5: 651 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 495 with compatible reference assignment : 644 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 3532