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 = 0.92: QD2 LEU 73 + H LEU 73 OK 92 100 93 100 2.8-4.7 4.7=100 QD2 LEU 73 - H LEU 373 far 2 100 3 - 4.7-8.0 Violated in 6 structures by 0.04 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 2.4-3.5 3.6=100 HA ARG 66 - H GLU 367 far 10 97 10 - 3.7-8.3 HA ARG 48 - H GLU 367 far 0 73 0 - 5.5-8.5 HA LEU 62 - H GLU 67 far 0 60 0 - 6.4-7.8 HA GLU 81 - H GLU 67 far 0 76 0 - 6.8-12.4 HA GLU 113 - H GLU 367 far 0 96 0 - 7.3-16.3 HA LEU 62 - H GLU 367 far 0 60 0 - 7.6-10.4 HA ARG 48 - H GLU 67 far 0 73 0 - 8.2-11.3 HA LYS 80 - H GLU 67 far 0 83 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 3.4-3.6 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 5 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 - 4.8-11.3 HA ALA 95 - H VAL 404 far 0 66 0 - 7.0-18.2 HA PRO 109 - H VAL 104 far 0 72 0 - 8.1-11.6 HA LEU 87 - H GLU 341 far 0 89 0 - 9.0-15.0 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 3.4-3.6 3.6=100 HA LEU 87 - H ALA 42 far 0 78 0 - 6.4-12.2 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 2 assignments used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.4-2.9 123=91, 716/2.9=60, 160/129=32, 579/4.6=24...(12) H ARG 44 - H ALA 343 far 0 92 0 - 9.6-15.6 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 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.1-2.7 124=91, 4.6/710=40, 130/128=34, 125/127=31...(18) H LEU 45 - H ARG 344 far 0 93 0 - 8.7-14.9 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.98: H ALA 43 + H ARG 44 OK 98 99 100 99 2.4-2.9 121=91, 1654/722=56, 129/128=30, 698/6.0=21...(11) HE21 GLN 71 - H ARG 344 far 5 100 5 - 3.0-8.0 H ALA 42 - H ARG 44 far 0 97 0 - 3.8-5.1 HE21 GLN 71 - H ARG 44 far 0 100 0 - 4.9-9.5 H ALA 43 - H ARG 344 far 0 99 0 - 9.6-15.6 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 2 assignments used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.1-2.7 122=78, 715/4.6=35, 160/130=33, 709/4.8=26...(19) H ARG 44 - H LEU 345 far 0 98 0 - 8.7-14.9 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 2.3-3.0 126=98, 665/685=52, 667/687=39, 664/684=35...(16) H LEU 87 - H LEU 45 far 0 87 0 - 8.9-11.8 H ARG 46 - H LEU 345 far 0 99 0 - 10.0-17.1 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 2.3-3.0 125=86, 685/665=48, 687/667=36, 684/664=32...(16) H GLN 64 - H ARG 346 far 0 78 0 - 9.8-11.8 H LEU 45 - H ARG 346 far 0 100 0 - 10.0-17.1 Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.97 A increased from 4.42 A): 1 out of 2 assignments used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 3.6-5.0 4.6/126=68, 3.0/663=67, 3.6/1653=36, 3.6/1576=33...(18) H ARG 44 - H ARG 346 far 0 92 0 - 9.9-16.5 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 = 0.84: HA GLU 41 + H ARG 44 OK 84 99 98 87 2.9-3.8 129/123=42, 130/124=40, 52/647=34, 3.6/579=33 HA LEU 87 - H ARG 44 far 0 78 0 - 5.5-9.9 HA GLU 41 - H ARG 344 far 0 99 0 - 6.7-13.8 HA LEU 87 - H ARG 344 far 0 78 0 - 7.4-12.7 HA ALA 95 - H GLU 354 far 0 53 0 - 8.7-13.0 HA ALA 95 - H GLU 54 far 0 53 0 - 8.8-13.6 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 4 assignments used, quality = 0.88: HA GLU 41 + H ALA 43 OK 88 92 98 98 3.4-4.3 160/121=69, 5.0/698=57, 5.3/740=43, 6.9=30...(8) HA LEU 87 - H ALA 43 far 0 93 0 - 7.1-11.8 HA GLU 41 - H ALA 343 far 0 92 0 - 8.2-15.3 HA LEU 87 - H ALA 343 far 0 93 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.84: HA GLU 41 + H LEU 45 OK 84 100 95 89 2.4-4.6 160/124=70, 5.4/680=33, 650/7.8=20, 129/8.0=18...(6) HA LEU 87 - H LEU 45 far 0 65 0 - 6.2-9.4 HA GLU 41 - H LEU 345 far 0 100 0 - 8.4-15.6 HA LEU 87 - H LEU 345 far 0 65 0 - 8.5-13.0 HA ALA 95 - H LEU 45 far 0 60 0 - 9.4-17.7 Violated in 0 structures by 0.00 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 1.8-3.2 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 - 6.6-10.2 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 2.1-2.6 136=91, 4.1/674=44, 4.1/675=43, 4.3/131=36...(12) H ARG 48 - H PHE 347 far 0 99 0 - 6.4-13.0 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 - 8.2-13.7 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 9 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 0 80 0 - 4.0-5.2 HA LEU 68 - H ARG 44 far 0 72 0 - 4.2-6.6 HA LEU 68 - H ARG 344 far 0 72 0 - 5.0-8.5 HA LEU 96 - H GLU 354 far 0 95 0 - 6.4-10.6 HA2 GLY 39 - H ARG 44 far 0 78 0 - 6.4-8.0 HA LEU 96 - H GLU 54 far 0 95 0 - 6.4-10.8 HA GLU 90 - H ARG 344 far 0 69 0 - 7.6-17.4 HA ALA 43 - H ARG 344 far 0 80 0 - 8.0-14.3 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 99 1.8-2.9 138=96, 762/3.3=48, 4.3/747=36, 5.3/744=24...(9) H CYS 49 - H ARG 348 far 0 96 0 - 7.9-14.0 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 5 assignments used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.1-2.6 132=99, 674/4.1=47, 675/4.1=46, 131/4.3=38...(12) HE21 GLN 64 - H ARG 348 far 0 100 0 - 5.8-9.9 H PHE 47 - H ARG 348 far 0 100 0 - 6.4-13.0 HE21 GLN 101 - H ARG 348 far 0 57 0 - 8.6-17.8 HE21 GLN 64 - H ARG 48 far 0 100 0 - 9.4-14.7 Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.4-3.7 4.3=100 QD PHE 47 - H ARG 348 far 2 99 3 - 4.5-9.2 HE21 GLN 105 - H ARG 348 far 0 99 0 - 8.1-23.6 HE21 GLN 105 - H ARG 48 far 0 99 0 - 8.5-21.4 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 = 0.96: H ARG 48 + H CYS 49 OK 96 100 100 96 1.8-2.9 135=77, 3.3/762=44, 747/4.3=31, 744/5.3=20...(9) H ARG 48 - H CYS 349 far 0 100 0 - 7.9-14.0 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 6 assignments used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.2-3.3 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(10) HE22 GLN 64 - H CYS 349 far 0 78 0 - 3.9-8.4 HE22 GLN 64 - H CYS 49 far 0 78 0 - 7.4-12.9 H PHE 50 - H CYS 349 far 0 100 0 - 7.9-13.0 QD PHE 92 - H CYS 349 far 0 71 0 - 9.1-14.4 QD PHE 92 - H CYS 49 far 0 71 0 - 9.6-12.2 Violated in 1 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 7 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.2-4.6 4.5=100 H HIS 51 - H PHE 350 far 2 100 3 - 4.6-9.9 H ALA 63 - H PHE 350 far 0 100 0 - 5.6-10.2 H ALA 63 - H PHE 50 far 0 100 0 - 8.4-11.2 H GLU 90 - H PHE 350 far 0 76 0 - 8.5-16.0 H GLU 90 - H PHE 50 far 0 76 0 - 9.2-13.4 H THR 56 - H PHE 350 far 0 99 0 - 9.2-16.0 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 2.2-3.3 139=98, 761/4.4=32, 760/773=31, 3.6/770=29...(10) H CYS 49 - H PHE 350 far 0 100 0 - 7.9-13.0 Violated in 1 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 99 0.9-3.1 75=85, 81/796=71, 2.5/781=57, 2.2/76=45...(9) HD2 HIS 51 + H HIS 51 OK 48 100 50 95 2.0-5.3 320=71, 4.0/784=50, 69/796=49, 152/4.6=16...(7) QD PHE 50 - H HIS 351 far 5 97 5 - 1.7-8.5 HD2 HIS 51 - H HIS 351 far 0 100 0 - 5.4-12.5 QE PHE 92 - H HIS 51 far 0 92 0 - 7.3-12.1 QE PHE 92 - H HIS 351 far 0 92 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.75 A increased from 4.23 A): 1 out of 9 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.2-4.6 4.5=100 HE22 GLN 64 - H HIS 51 far 14 78 18 - 2.3-8.7 HE22 GLN 64 - H HIS 351 far 10 78 13 - 3.4-8.3 H PHE 50 - H HIS 351 far 2 100 3 - 4.6-9.9 HE22 GLN 59 - H HIS 351 far 0 81 0 - 6.3-14.2 QD PHE 92 - H HIS 51 far 0 71 0 - 6.8-11.3 QD PHE 92 - H HIS 351 far 0 71 0 - 7.0-11.0 HZ PHE 92 - H HIS 51 far 0 100 0 - 9.0-14.4 HZ PHE 92 - H HIS 351 far 0 100 0 - 9.3-14.8 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 2.9-2.9 3.0=100 HA HIS 51 - H HIS 351 far 10 100 10 - 2.1-8.5 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 2.7-3.4 3.6=100 HA CYS 49 - H PHE 350 far 0 100 0 - 7.7-12.8 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 - 7.9-14.4 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 348 far 0 99 0 - 7.1-9.6 HA ALA 61 + H ARG 48 far 0 99 0 - 8.4-11.0 Violated in 20 structures by 3.29 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 3.7-4.4 4.6=100 H HIS 51 - H TYR 352 far 10 100 10 - 1.7-9.1 H THR 56 - H TYR 352 lone 1 95 33 5 3.2-9.7 63/4.5=4 H THR 56 - H TYR 52 far 0 95 0 - 6.1-8.3 H ALA 63 - H TYR 352 far 0 100 0 - 6.8-11.5 H ALA 63 - H TYR 52 far 0 100 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 3.5-4.2 2.1/791=94, 4.5=91, 41/2.9=63, 61/4.6=49...(10) QD TYR 52 - H TYR 352 far 7 92 8 - 3.8-6.6 Violated in 0 structures by 0.00 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 1.7-3.4 61=98, 3.7/2073=71, 2088/2093=55, 62/4.6=46...(11) QD TYR 52 - H GLU 353 poor 8 99 35 23 2.2-6.6 2063/4.0=10, 2.1/800=9, 248/1775=4, 2184/6.4=2 Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.89: HA HIS 51 + H TYR 52 OK 89 100 100 89 2.1-2.6 3.6=70, 3.0/790=39, 5.2/791=21, 6.7/149=11...(6) HA HIS 51 - H TYR 352 far 0 100 0 - 3.7-8.4 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 5.35 A increased from 4.75 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 100 100 100 100 1.3-5.3 4.0/790=79, 4.6/151=79, 5.9=73, 320/4.6=65...(9) QD PHE 50 + H TYR 52 OK 76 92 83 100 3.2-5.6 75/4.6=61, 5.9/151=59, ~262=56, ~2071=53...(12) HD2 HIS 51 - H TYR 352 far 15 100 15 - 4.6-10.4 QD PHE 50 - H TYR 352 far 11 92 13 - 2.8-8.1 QE PHE 92 - H TYR 352 far 0 97 0 - 6.4-12.1 QE PHE 92 - H TYR 52 far 0 97 0 - 7.1-10.9 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 4 assignments used, quality = 0.99: H THR 56 + H ALA 55 OK 99 100 100 100 1.7-2.7 154=96, 1707/2.9=65, 813/3.6=37, 4.0/812=28...(11) H THR 56 - H ALA 355 far 0 100 0 - 4.2-10.6 H HIS 51 - H ALA 355 far 0 100 0 - 7.5-12.9 H HIS 51 - H ALA 55 far 0 100 0 - 8.4-11.8 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.7-2.7 153=100, 2.9/1707=66, 3.6/813=38, 812/4.0=29...(11) H ALA 55 - H THR 356 far 0 100 0 - 4.2-10.6 H ASP 120 - H THR 356 far 0 97 0 - 7.4-16.8 H ASP 120 - H THR 56 far 0 97 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 2 out of 6 assignments used, quality = 0.96: HB THR 56 + H THR 56 OK 88 97 98 93 2.1-2.9 2.1/818=44, 2119=44, 2103/814=23, ~111=20...(10) HA THR 56 + H THR 56 OK 65 65 100 100 2.7-2.9 3.0=100 HA ALA 55 - H THR 56 far 7 100 8 - 2.4-3.5 HA ALA 55 - H THR 356 far 2 100 3 - 1.6-10.9 HB THR 56 - H THR 356 far 2 97 3 - 2.5-12.3 HA THR 56 - H THR 356 far 2 65 3 - 1.9-10.2 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 9 assignments used, quality = 0.89: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.9 2.9=100 HA GLU 53 - H ALA 55 poor 17 60 28 - 3.2-4.9 HA GLU 53 - H ALA 355 far 5 60 8 - 2.3-9.1 HA ALA 55 - H ALA 355 far 2 89 3 - 3.4-9.3 HA THR 56 - H ALA 355 far 0 98 0 - 3.5-9.8 HB THR 56 - H ALA 55 far 0 63 0 - 3.8-5.2 HB THR 56 - H ALA 355 far 0 63 0 - 4.0-11.7 HA THR 56 - H ALA 55 far 0 98 0 - 4.5-5.1 HA ALA 117 - H ALA 355 far 0 81 0 - 9.4-18.5 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 3 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.9 2.9=100 HA3 GLY 57 - H GLY 357 far 9 92 10 - 2.7-11.0 HA PRO 126 - H GLY 357 far 0 100 0 - 9.3-26.3 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 = 0.94: H GLU 53 + H GLY 57 OK 85 98 90 97 1.2-5.6 1775/827=56, 5.6/821=45, 2120/4.4=30, 2093/823=30...(9) H GLU 54 + H GLY 57 OK 62 100 65 95 4.1-6.2 3.0/821=81, 5.8/8151=30, 4.8/823=24, 6.3/2124=24...(6) H GLU 53 - H GLY 357 far 10 98 10 - 2.1-7.5 H GLU 54 - H GLY 357 far 2 100 3 - 4.9-7.7 Violated in 2 structures by 0.01 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 6 assignments used, quality = 0.62: HA GLU 41 + H ARG 44 OK 62 79 93 85 2.9-3.8 129/121=38, 130/124=36, 52/54=35, 3.6/579=34 HA LEU 87 - H ARG 44 far 0 60 0 - 5.5-9.9 HA GLU 41 - H ARG 344 far 0 79 0 - 6.7-13.8 HA LEU 87 - H ARG 344 far 0 60 0 - 7.4-12.7 HA ALA 95 - H GLU 354 far 0 76 0 - 8.7-13.0 HA ALA 95 - H GLU 54 far 0 76 0 - 8.8-13.6 Violated in 1 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): 2 out of 7 assignments used, quality = 0.92: H LEU 62 + H GLN 59 OK 89 97 93 100 4.6-5.5 2215/2.9=65, 880/4.9=61, 4.0/838=60, 881/837=58...(16) H LEU 62 + H GLN 359 OK 21 97 23 98 5.0-6.5 4.4/8218=72, 3.6/1672=67, 881/3.2=29, 2215/3.0=23...(14) H LEU 93 - H GLN 359 far 10 100 10 - 4.0-10.2 H LEU 93 - H GLN 59 far 0 100 0 - 7.0-11.1 H GLN 64 - H GLN 59 far 0 100 0 - 7.8-8.9 H GLN 64 - H GLN 359 far 0 100 0 - 7.8-10.6 HE1 HIS 51 - H GLN 359 far 0 65 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 5.02 A increased from 4.23 A): 2 out of 6 assignments used, quality = 0.95: H ALA 61 + H GLN 59 OK 93 98 95 100 4.2-5.2 872/3.5=70, 172/4.7=69, 173/161=44, 6.5/837=44...(17) H ALA 61 + H GLN 359 OK 31 98 35 91 3.4-6.7 2.9/1672=66, 6.7/8218=35, 872/169=15, 2213/3.2=14...(12) H GLY 94 - H GLN 359 far 2 76 3 - 4.9-11.2 H ARG 123 - H GLN 59 far 0 99 0 - 7.8-15.5 H GLY 94 - H GLN 59 far 0 76 0 - 8.0-12.6 H ARG 123 - H GLN 359 far 0 99 0 - 8.2-15.9 Violated in 0 structures by 0.00 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 5.48 A increased from 4.61 A): 2 out of 12 assignments used, quality = 0.94: HE21 GLN 59 + H GLN 59 OK 88 98 90 100 0.7-5.4 3.9/837=92, 3.5/835=92, 165=53, 844/2.9=43...(18) HE21 GLN 59 + H GLN 359 OK 53 98 55 98 3.3-6.6 853/8218=60, 850/8135=46, 1.7/164=23, 165=23...(20) H GLY 57 - H GLN 59 far 14 97 15 - 5.0-7.5 HE21 GLN 101 - H GLN 359 far 10 99 10 - 5.2-13.1 H ALA 95 - H GLN 359 far 9 95 10 - 4.1-9.4 H GLY 57 - H GLN 359 far 5 97 5 - 3.1-9.0 H ALA 95 - H GLN 59 far 0 95 0 - 6.3-11.8 HE21 GLN 101 - H GLN 59 far 0 99 0 - 6.6-13.0 HE21 GLN 64 - H GLN 59 far 0 71 0 - 7.2-10.0 HE21 GLN 64 - H GLN 359 far 0 71 0 - 7.4-12.2 H LEU 122 - H GLN 359 far 0 87 0 - 7.8-15.6 H LEU 122 - H GLN 59 far 0 87 0 - 7.9-15.0 Violated in 1 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 5.00 A increased from 4.71 A): 3 out of 8 assignments used, quality = 0.94: HE22 GLN 59 + H GLN 59 OK 80 97 83 100 2.4-5.2 3.5/835=85, 3.9/837=85, 1.7/165=51, 167=41...(21) QD PHE 92 + H GLN 359 OK 47 99 50 94 1.7-5.4 1687/839=45, 8254/3.9=41, 147/8218=31, 2.2/133=23...(18) HE22 GLN 59 + H GLN 359 OK 43 97 48 94 1.7-6.0 856/8135=50, 1.7/163=26, 866/5.6=24, 167=23...(18) H LEU 96 - H GLN 359 far 10 97 10 - 4.3-8.4 H LEU 96 - H GLN 59 far 5 97 5 - 5.0-10.5 QD PHE 92 - H GLN 59 far 2 99 3 - 4.9-6.7 HE22 GLN 107 - H GLN 359 far 0 73 0 - 9.2-17.7 H PHE 50 - H GLN 359 far 0 60 0 - 9.8-14.9 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 8 assignments used, quality = 0.68: H GLN 59 + HE21 GLN 59 OK 49 100 50 99 0.7-5.4 835/3.5=68, 837/3.9=68, 2.9/844=31, 163=29...(15) H GLN 59 + HE21 GLN 359 OK 21 100 25 86 3.3-6.6 163=18, 164/1.7=15, 832/846=14, 2219/3.5=13...(21) H ALA 116 + HE21 GLN 359 OK 21 97 25 85 2.3-14.2 2.9/850=30, 976/3.9=20, 3.0/844=18, ~1622=15...(14) H ALA 116 - HE21 GLN 59 far 7 97 8 - 2.9-7.9 H GLN 101 - HE21 GLN 359 far 0 100 0 - 5.6-17.4 H LEU 89 - HE21 GLN 59 far 0 95 0 - 8.4-14.5 H GLY 127 - HE21 GLN 59 far 0 100 0 - 8.9-24.4 H GLN 101 - HE21 GLN 59 far 0 100 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 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 far 0 100 0 - 2.5-9.5 H GLY 57 - HE22 GLN 359 far 0 100 0 - 2.8-11.4 HE21 GLN 101 - HE22 GLN 359 far 0 100 0 - 3.1-16.7 H ALA 95 - HE22 GLN 359 far 0 99 0 - 4.2-13.8 H GLY 57 - HE22 GLN 59 far 0 100 0 - 6.1-11.0 H LEU 122 - HE22 GLN 359 far 0 71 0 - 6.3-17.8 H ALA 95 - HE22 GLN 59 far 0 99 0 - 8.1-12.1 H LEU 122 - HE22 GLN 59 far 0 71 0 - 8.5-13.5 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 8.6-13.5 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 5.01 A increased from 4.45 A): 4 out of 8 assignments used, quality = 0.96: H GLN 59 + HE22 GLN 59 OK 82 100 83 100 2.4-5.2 835/3.5=84, 837/3.9=84, 165/1.7=51, 164=46...(21) H GLN 59 + HE22 GLN 359 OK 45 100 48 96 1.7-6.0 834/866=27, 163/1.7=26, 7.6/399=25, 164=25...(24) H ALA 116 + HE22 GLN 359 OK 37 97 40 95 2.2-12.9 ~850=26, 976/3.9=26, ~1622=22, ~2206=22...(17) H ALA 116 + HE22 GLN 59 OK 28 97 33 91 3.6-8.3 2.9/856=58, ~850=35, ~1658=25, 6.4/868=15...(10) H GLN 101 - HE22 GLN 359 far 2 100 3 - 4.5-16.2 H GLN 101 - HE22 GLN 59 far 0 100 0 - 8.7-13.8 H GLY 127 - HE22 GLN 59 far 0 100 0 - 9.0-24.0 H LEU 89 - HE22 GLN 59 far 0 95 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 1 out of 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 far 0 85 0 - 2.5-9.5 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 3.3-9.8 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 4.1-9.5 H LEU 96 - HE21 GLN 359 far 0 100 0 - 4.3-13.6 H LEU 96 - HE21 GLN 59 far 0 100 0 - 6.1-11.9 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 3.3-3.6 3.5=100 HA PRO 58 + H GLN 359 OK 44 100 50 87 1.2-5.5 2.3/2176=28, 2.3/2172=20, 3.8/2178=18, 117/3.9=16...(17) HA GLU 125 - H GLN 359 far 0 83 0 - 9.0-23.4 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 0 out of 2 assignments used, quality = 0.00: HA3 GLY 57 + H GLN 59 far 14 92 15 - 3.0-5.9 HA3 GLY 57 + H GLN 359 far 2 92 3 - 3.5-7.5 Violated in 19 structures by 0.80 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 5.20 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.90: H LEU 62 + H GLU 60 OK 90 95 95 100 3.7-5.3 175=93, 177/174=89, 2215/3.6=56, 880/4.9=54...(14) H LEU 62 - H GLU 360 far 12 95 13 - 3.8-6.9 H GLN 64 - H GLU 60 far 0 78 0 - 5.7-7.1 H LEU 93 - H GLU 360 far 0 65 0 - 5.9-10.6 H GLN 64 - H GLU 360 far 0 78 0 - 7.6-9.3 H LEU 93 - H GLU 60 far 0 65 0 - 9.0-12.1 Violated in 2 structures by 0.03 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.37 A increased from 3.18 A): 1 out of 6 assignments used, quality = 0.96: H ALA 61 + H GLU 60 OK 96 99 98 100 2.1-3.3 174=99, 2252/2251=37, 4.1/2250=34, 177/175=25...(10) H ALA 61 - H GLU 360 far 5 99 5 - 3.3-5.3 H GLY 94 - H GLU 360 far 0 78 0 - 5.7-11.6 H ARG 123 - H GLU 360 far 0 99 0 - 8.2-18.5 H GLY 94 - H GLU 60 far 0 78 0 - 8.8-11.9 H ARG 123 - H GLU 60 far 0 99 0 - 9.0-17.0 Violated in 2 structures by 0.01 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.97: H LEU 62 + H ALA 61 OK 97 100 98 100 2.0-2.9 177=100, 882/2.9=42, 175/174=23, ~1603=12...(14) H LEU 62 - H ALA 361 far 0 100 0 - 4.3-5.6 H GLN 64 - H ALA 61 far 0 100 0 - 4.3-4.8 H GLN 64 - H ALA 361 far 0 100 0 - 4.8-7.0 H LEU 93 - H ALA 361 far 0 98 0 - 5.7-7.9 H LEU 93 - H ALA 61 far 0 98 0 - 7.1-10.3 Violated in 1 structures by 0.01 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + H ALA 61 OK 94 100 95 99 2.1-3.3 172=93, 2251/4.1=35, 2250/4.1=34, 175/177=24...(10) H GLU 60 - H ALA 361 far 2 100 3 - 3.3-5.3 Violated in 2 structures by 0.01 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 5.15 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.86: H GLU 60 + H LEU 62 OK 86 98 88 100 3.7-5.3 174/177=91, 171=90, 3.6/2215=57, 4.9/880=57...(14) H GLU 60 - H LEU 362 far 12 98 13 - 3.8-6.9 Violated in 3 structures by 0.03 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 9 assignments used, quality = 0.85: H ALA 63 + H LEU 62 OK 85 100 95 90 2.4-3.2 179=37, 899/883=30, 901/4.0=26, 904/4.4=16...(13) H ALA 63 - H LEU 362 far 2 100 3 - 2.8-5.5 H ALA 117 - H LEU 362 far 0 60 0 - 5.1-12.6 H GLU 90 - H LEU 362 far 0 90 0 - 5.7-9.8 H GLU 90 - H LEU 62 far 0 90 0 - 6.6-12.0 H HIS 51 - H LEU 362 far 0 99 0 - 6.8-9.3 H HIS 51 - H LEU 62 far 0 99 0 - 6.9-9.2 H ALA 117 - H LEU 62 far 0 60 0 - 7.3-11.3 H THR 56 - H LEU 62 far 0 92 0 - 9.9-12.0 Violated in 2 structures by 0.03 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 1 out of 4 assignments used, quality = 0.94: H ALA 61 + H LEU 62 OK 94 100 98 96 2.0-2.9 173=84, 2.9/882=38, 174/175=20, ~1603=10...(14) H ALA 61 - H LEU 362 far 0 100 0 - 4.3-5.6 H GLY 94 - H LEU 362 far 0 92 0 - 4.4-8.0 H GLY 94 - H LEU 62 far 0 92 0 - 6.4-9.4 Violated in 1 structures by 0.02 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 0 out of 4 assignments used, quality = 0.00: H ALA 61 + H ALA 63 far 0 99 0 - 3.4-4.5 H ALA 61 + H ALA 363 far 0 99 0 - 4.0-6.0 H GLY 94 + H ALA 363 far 0 78 0 - 7.1-10.5 H GLY 94 + H ALA 63 far 0 78 0 - 9.2-10.8 Violated in 20 structures by 0.74 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 6 assignments used, quality = 0.96: H GLN 64 + H ALA 63 OK 92 99 100 92 1.8-2.5 180=69, 911/900=43, 201/202=18, 907/895=18...(12) H LEU 62 + H ALA 63 OK 53 100 58 93 2.4-3.2 176=72, 883/899=23, 4.0/901=20, 4.4/904=12...(13) H LEU 62 - H ALA 363 far 2 100 3 - 2.8-5.5 H GLN 64 - H ALA 363 far 0 99 0 - 4.4-7.2 H LEU 93 - H ALA 363 far 0 97 0 - 6.9-8.7 H LEU 93 - H ALA 63 far 0 97 0 - 8.5-10.5 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 96 1.8-2.5 179=62, 900/911=54, 202/201=28, 895/907=24...(15) H ALA 63 - H GLN 364 far 0 99 0 - 4.4-7.2 H HIS 51 - H GLN 364 far 0 97 0 - 5.6-8.4 H ALA 117 - H GLN 364 far 0 73 0 - 6.0-16.2 H HIS 51 - H GLN 64 far 0 97 0 - 6.2-9.3 H GLU 90 - H GLN 364 far 0 97 0 - 6.4-11.5 H GLU 90 - H GLN 64 far 0 97 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 1 out of 5 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.0-2.7 201=75, 4.3/909=34, 4.3/2347=29, 202/180=26...(19) H LEU 65 - H GLN 364 far 2 83 3 - 2.2-7.4 H ARG 66 - H GLN 364 far 2 65 3 - 3.3-8.5 H ARG 66 - H GLN 64 far 0 65 0 - 4.1-5.5 HE ARG 44 - H GLN 64 far 0 90 0 - 7.3-12.5 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 6 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 12 68 18 - 1.6-6.9 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 3.2-13.0 H PHE 50 - HE21 GLN 64 far 0 68 0 - 6.0-12.0 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 8.2-14.6 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 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 - 3.2-13.0 H PHE 47 - HE22 GLN 364 far 0 99 0 - 6.8-10.4 H PHE 47 - HE22 GLN 64 far 0 99 0 - 9.8-14.4 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 6 assignments used, quality = 0.00: HA THR 56 + HE22 GLN 64 far 0 65 0 - 4.7-10.1 HA THR 56 + HE22 GLN 364 far 0 65 0 - 4.9-13.5 HB THR 56 + HE22 GLN 64 far 0 97 0 - 5.1-8.8 HB THR 56 + HE22 GLN 364 far 0 97 0 - 5.3-15.7 HA ALA 55 + HE22 GLN 64 far 0 100 0 - 8.5-14.1 HA ALA 55 + HE22 GLN 364 far 0 100 0 - 9.4-16.8 Violated in 20 structures by 2.01 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 5.20 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.56: HA ALA 61 + HE21 GLN 64 OK 56 63 90 100 2.4-5.4 2349/3.5=76, 2329/912=72, 2330/4.6=59, 5.9/916=42...(11) HA ALA 61 - HE21 GLN 364 far 8 63 13 - 1.4-9.4 HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.6-9.2 HB THR 56 - HE21 GLN 364 far 0 100 0 - 6.1-14.9 HA ALA 55 - HE21 GLN 64 far 0 98 0 - 9.2-14.5 HA ALA 55 - HE21 GLN 364 far 0 98 0 - 9.9-18.0 Violated in 3 structures by 0.02 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 5.42 A increased from 4.57 A): 2 out of 6 assignments used, quality = 0.95: QD PHE 92 + H LEU 62 OK 78 96 85 97 1.7-5.6 147/4.4=33, 2760/886=33, 1852/3.0=33, 2.2/187=33...(23) QD PHE 92 + H LEU 362 OK 75 96 80 98 1.4-4.0 2.2/187=43, 1852/3.0=34, 147/4.8=29, 2298/5.2=25...(21) HE22 GLN 59 - H LEU 362 far 2 90 3 - 5.5-8.3 H LEU 96 - H LEU 362 far 0 100 0 - 5.8-8.4 HE22 GLN 59 - H LEU 62 far 0 90 0 - 6.0-8.1 H LEU 96 - H LEU 62 far 0 100 0 - 6.4-8.3 Violated in 1 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): 2 out of 4 assignments used, quality = 0.96: QE PHE 92 + H LEU 362 OK 88 99 93 97 2.9-6.1 2.2/186=39, 132=31, 166/4.8=30, ~1852=25...(24) QE PHE 92 + H LEU 62 OK 67 99 73 93 1.8-6.0 2.2/186=41, 166/4.4=32, ~1852=25, 2302/4.4=20...(21) HD2 HIS 51 - H LEU 362 far 0 83 0 - 8.8-12.8 HD2 HIS 51 - H LEU 62 far 0 83 0 - 8.9-12.5 Violated in 1 structures by 0.01 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 5.14 A increased from 4.57 A): 1 out of 7 assignments used, quality = 0.97: H GLN 64 + HE21 GLN 64 OK 97 100 98 100 3.5-5.2 2339/912=88, 2351/3.5=78, 909/4.6=74, 388/1.7=71...(14) H GLN 64 - HE21 GLN 364 far 12 100 13 - 3.8-11.5 H LEU 62 - HE21 GLN 364 far 12 97 13 - 4.8-11.1 H LEU 62 - HE21 GLN 64 far 0 97 0 - 5.3-7.6 HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 7.7-12.2 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 8.1-13.3 H LEU 93 - HE21 GLN 364 far 0 100 0 - 9.8-12.7 Violated in 2 structures by 0.01 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 7 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 371 far 0 96 0 - 3.7-11.3 H ALA 42 - HE22 GLN 371 far 0 100 0 - 4.5-11.1 H ALA 43 - HE22 GLN 71 far 0 96 0 - 5.5-8.5 HE21 GLN 71 - HE22 GLN 371 far 0 99 0 - 7.4-15.7 H ALA 42 - HE22 GLN 71 far 0 100 0 - 7.6-11.2 H GLU 85 - HE22 GLN 71 far 0 100 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 7.1-9.3 HD2 PRO 75 + HE22 GLN 371 far 0 92 0 - 7.6-16.7 Violated in 20 structures by 6.68 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 71 - HE21 GLN 371 far 0 100 0 - 7.4-15.7 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 4 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 4 57 8 - 4.5-7.0 HA ALA 43 + HE21 GLN 371 far 0 57 0 - 4.8-11.4 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 6.7-8.7 HD2 PRO 75 + HE21 GLN 371 far 0 87 0 - 7.8-16.0 Violated in 20 structures by 2.51 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 6 assignments used, quality = 0.95: H TRP 72 + H GLN 71 OK 95 100 95 100 2.5-3.6 225=99, 3.9/275=44, 5.1/271=26, 5.1/272=24...(9) HZ2 TRP 72 - H GLN 371 far 0 93 0 - 3.7-5.9 H TRP 72 - H GLN 371 far 0 100 0 - 4.9-8.7 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 5.4-7.2 QE PHE 47 - H GLN 371 far 0 87 0 - 7.3-8.8 QE PHE 47 - H GLN 71 far 0 87 0 - 7.4-9.2 Violated in 2 structures by 0.01 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.81: H CYS 69 + H ARG 70 OK 81 96 88 97 1.8-3.9 198=84, 986/2544=34, 4.0/2551=34, 6.0/989=22...(10) H CYS 69 - H ARG 370 far 0 96 0 - 6.9-9.1 H LEU 65 - H ARG 70 far 0 63 0 - 7.7-9.9 H LEU 65 - H ARG 370 far 0 63 0 - 8.0-9.8 Violated in 3 structures by 0.05 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 2 out of 8 assignments used, quality = 0.69: HH2 TRP 72 + H ARG 70 OK 59 90 88 75 2.8-3.9 200/2551=41, 4.3/136=41, 2549/2544=14, 205/990=11 HZ2 TRP 72 + H ARG 70 OK 25 89 33 86 3.4-5.4 186/2551=44, 188/4.7=41, 5.0/136=35, 2538/3.5=30 H GLU 67 - H ARG 70 far 10 99 10 - 3.5-6.2 HZ2 TRP 72 - H ARG 370 lone 3 89 50 6 2.4-4.1 199/198=3, 3095/990=2 HH2 TRP 72 - H ARG 370 lone 1 90 25 3 3.3-5.7 205/990=2 H GLU 67 - H ARG 370 far 0 99 0 - 4.8-9.1 QE PHE 47 - H ARG 70 far 0 95 0 - 5.3-7.3 QE PHE 47 - H ARG 370 far 0 95 0 - 5.6-7.8 Violated in 2 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 67 + H ARG 70 far 17 97 18 - 3.2-6.2 HA GLU 67 + H ARG 370 far 2 97 3 - 4.2-9.0 HA LEU 86 + H ARG 70 far 0 96 0 - 8.0-10.5 HA LEU 86 + H ARG 370 far 0 96 0 - 8.9-11.6 Violated in 12 structures by 0.42 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 2.4-2.7 3.0=100 HA ARG 70 - H ARG 370 far 0 99 0 - 5.9-8.9 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 5 assignments used, quality = 0.83: H ARG 70 + H CYS 69 OK 83 95 90 98 1.8-3.9 194=90, 4.7/986=37, 2551/2552=36, 989/6.0=22...(10) H LEU 73 - H CYS 69 far 0 89 0 - 6.1-7.7 H ARG 70 - H CYS 369 far 0 95 0 - 6.9-9.1 H GLU 41 - H CYS 69 far 0 96 0 - 7.6-11.6 H LEU 73 - H CYS 369 far 0 89 0 - 8.5-12.3 Violated in 3 structures by 0.03 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.37 A increased from 3.89 A): 2 out of 8 assignments used, quality = 0.88: H GLU 67 + H CYS 69 OK 82 99 88 94 2.9-5.1 963/959=59, 3.6/8158=44, 951/6.6=28, 3.0/2246=21...(10) QE PHE 47 + H CYS 69 OK 34 95 40 89 3.8-5.2 2.2/200=62, 91=38, 312/2552=21, 2524/4.1=16...(7) H GLU 67 - H CYS 369 poor 20 99 20 - 3.5-7.7 HZ2 TRP 72 - H CYS 369 poor 8 89 43 22 2.6-6.4 138/6.9=20, 195/194=2 QE PHE 47 - H CYS 369 far 7 95 8 - 4.0-6.7 HZ2 TRP 72 - H CYS 69 far 7 89 8 - 4.2-5.8 HH2 TRP 72 - H CYS 369 far 0 90 0 - 4.8-8.4 HH2 TRP 72 - H CYS 69 far 0 90 0 - 4.9-6.1 Violated in 1 structures by 0.01 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.82 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.81: QD PHE 47 + H CYS 69 OK 81 90 90 99 2.8-4.7 2511/4.7=56, 96=54, 2523/4.1=50, 2519/4.1=49...(8) QD PHE 47 - H CYS 369 far 5 90 5 - 4.7-8.1 Violated in 7 structures by 0.07 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 99 2.0-2.7 181=83, 909/2344=39, 180/202=34, 2347/4.3=32...(19) H GLN 64 - H LEU 365 far 2 100 3 - 2.2-7.4 H LEU 62 - H LEU 65 far 0 93 0 - 4.0-5.1 H LEU 62 - H LEU 365 far 0 93 0 - 6.1-8.0 H LEU 93 - H LEU 365 far 0 100 0 - 7.7-9.8 H LEU 93 - H LEU 65 far 0 100 0 - 8.2-11.4 H LEU 45 - H LEU 365 far 0 76 0 - 9.9-11.7 H LEU 45 - H LEU 65 far 0 76 0 - 9.9-12.5 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 7 assignments used, quality = 0.91: H ALA 63 + H LEU 65 OK 91 93 98 100 3.4-4.2 180/201=78, 3.6/203=58, 2.9/934=48, 895/2340=35...(16) H ALA 63 - H LEU 365 far 16 93 18 - 3.5-6.1 H GLU 90 - H LEU 365 far 0 100 0 - 4.8-10.0 H HIS 51 - H LEU 65 far 0 89 0 - 7.5-10.0 H GLU 90 - H LEU 65 far 0 100 0 - 7.8-10.7 H HIS 51 - H LEU 365 far 0 89 0 - 7.9-10.3 H ALA 117 - H LEU 365 far 0 87 0 - 8.0-16.8 Violated in 1 structures by 0.01 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.42 A increased from 3.93 A): 1 out of 9 assignments used, quality = 0.80: HA LEU 62 + H LEU 65 OK 80 92 88 99 3.4-4.6 2293=59, 3.6/202=55, 5.4/207=36, 2368/4.7=32...(18) HA ARG 66 - H LEU 65 far 2 100 3 - 4.4-5.5 HA LEU 62 - H LEU 365 far 0 92 0 - 4.7-8.1 HA GLU 113 - H LEU 365 far 0 100 0 - 5.1-14.1 HA ARG 66 - H LEU 365 far 0 100 0 - 5.4-8.2 HA GLU 113 - H LEU 65 far 0 100 0 - 8.3-13.4 HA3 GLY 94 - H LEU 365 far 0 99 0 - 8.6-11.6 HD3 PRO 112 - H LEU 365 far 0 97 0 - 9.2-13.3 HD3 PRO 112 - H LEU 65 far 0 97 0 - 9.5-12.9 Violated in 4 structures by 0.08 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 11 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 2.9-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 54 97 58 98 3.2-4.7 3.6/201=60, 3.0/202=50, 2.1/934=41, 4.8/203=34...(14) HA ALA 63 - H LEU 365 lone 5 97 35 15 1.7-5.9 2.1/934=8, 5.9/938=7 HA GLN 64 - H LEU 365 far 2 99 3 - 2.8-8.6 HA PHE 50 - H LEU 65 far 0 60 0 - 7.0-9.4 HA PHE 50 - H LEU 365 far 0 60 0 - 7.5-9.8 HD2 PRO 112 - H LEU 365 far 0 81 0 - 8.6-14.6 HA TYR 52 - H LEU 65 far 0 97 0 - 8.9-11.8 HA GLU 114 - H LEU 365 far 0 71 0 - 9.3-18.4 HA TYR 52 - H LEU 365 far 0 97 0 - 9.6-12.4 HD2 PRO 112 - H LEU 65 far 0 81 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.5-2.9 3.0=100 HA LEU 65 - H LEU 365 far 10 99 10 - 2.9-5.2 HA LEU 89 - H LEU 365 far 0 97 0 - 5.9-9.0 HA LEU 89 - H LEU 65 far 0 97 0 - 7.5-11.2 HA ALA 116 - H LEU 365 far 0 100 0 - 8.4-14.4 Violated in 0 structures by 0.00 A. Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 1 out of 4 assignments used, quality = 0.79: HA ALA 61 + H LEU 65 OK 79 90 88 100 2.2-4.4 3665=80, 2330/2344=58, 2349/5.3=47, 2329/2340=42...(12) HA ALA 61 - H LEU 365 far 0 90 0 - 5.5-8.8 HB2 SER 111 - H LEU 365 far 0 98 0 - 9.3-17.1 HB THR 56 - H LEU 65 far 0 97 0 - 10.0-13.2 Violated in 7 structures by 0.15 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 = 0.94: H GLN 64 + H ARG 66 OK 94 100 95 100 4.1-5.5 181/4.6=78, 2389/4.2=37, 2390/4.2=35, 7.7=34...(14) H GLN 64 - H ARG 366 far 12 100 13 - 3.3-8.5 H LEU 62 - H ARG 66 far 0 93 0 - 5.8-7.1 H LEU 62 - H ARG 366 far 0 93 0 - 6.7-9.3 H LEU 93 - H ARG 66 far 0 100 0 - 7.1-11.8 H LEU 93 - H ARG 366 far 0 100 0 - 7.9-11.1 H LEU 45 - H ARG 66 far 0 76 0 - 8.9-11.8 H LEU 45 - H ARG 366 far 0 76 0 - 10.0-12.1 Violated in 2 structures by 0.01 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.77 A increased from 3.35 A): 3 out of 8 assignments used, quality = 0.99: H GLU 67 + H ARG 66 OK 97 100 98 100 2.1-3.5 210=96, 3.8/941=57, 4.5/942=40, 954/4.2=26...(14) QE PHE 47 + H ARG 66 OK 31 83 48 79 2.3-5.5 315/4.2=27, 93/3.6=20, 2762/945=20, 2397/4.9=19...(8) QE PHE 47 + H ARG 366 OK 25 83 50 59 1.6-3.6 2437/3.1=11, 93/3.6=8, 2438/2.9=7, 2397/946=7...(15) H GLU 67 - H ARG 366 far 0 100 0 - 5.2-8.4 HZ2 TRP 72 - H ARG 366 far 0 73 0 - 5.2-6.9 HH2 TRP 72 - H ARG 366 far 0 98 0 - 6.0-8.3 HH2 TRP 72 - H ARG 66 far 0 98 0 - 6.3-8.4 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 7.0-8.8 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.81 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + H GLU 67 OK 97 99 100 98 2.1-3.5 209=63, 941/3.8=57, 942/4.5=40, 4.2/954=27...(14) H ARG 66 - H GLU 367 far 0 99 0 - 5.2-8.4 Violated in 3 structures by 0.01 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 1 out of 10 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.4-2.9 3.0=100 HA ARG 66 - H ARG 366 far 2 100 3 - 3.5-7.3 HA LEU 62 - H ARG 66 far 0 92 0 - 3.7-5.5 HA LEU 62 - H ARG 366 far 0 92 0 - 5.5-7.9 HA GLU 113 - H ARG 366 far 0 100 0 - 5.5-13.5 HD3 PRO 112 - H ARG 366 far 0 97 0 - 7.6-12.4 HD3 PRO 112 - H ARG 66 far 0 97 0 - 7.9-11.8 HA GLU 113 - H ARG 66 far 0 100 0 - 8.0-13.7 HA LYS 80 - H ARG 66 far 0 99 0 - 8.4-13.0 HA3 GLY 94 - H ARG 366 far 0 99 0 - 9.8-13.1 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 3.1-3.6 3.6=100 HA LEU 65 - H ARG 366 far 7 93 8 - 3.3-6.0 HA LEU 89 - H ARG 366 far 0 100 0 - 5.3-8.5 HA LEU 89 - H ARG 66 far 0 100 0 - 6.7-9.1 HA GLN 59 - H ARG 66 far 0 73 0 - 8.2-10.4 HA GLN 59 - H ARG 366 far 0 73 0 - 8.5-10.6 HA GLN 82 - H ARG 66 far 0 81 0 - 9.1-15.8 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 7 assignments used, quality = 0.00: HA ALA 63 + H ARG 66 far 10 100 10 - 3.0-5.7 HA GLN 64 + H ARG 66 far 9 90 10 - 3.5-5.7 HA ALA 63 + H ARG 366 far 5 100 5 - 2.8-5.5 HA GLN 64 + H ARG 366 far 2 90 3 - 3.0-9.2 HD2 PRO 112 + H ARG 366 far 0 60 0 - 7.2-13.5 HD2 PRO 112 + H ARG 66 far 0 60 0 - 8.5-12.8 HA GLU 114 + H ARG 366 far 0 89 0 - 9.8-18.0 Violated in 14 structures by 0.27 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 64 + H GLU 67 far 12 99 13 - 3.2-5.3 HA GLN 64 + H GLU 367 far 0 99 0 - 3.9-9.9 HA ALA 63 + H GLU 367 far 0 97 0 - 4.6-6.5 HA ALA 63 + H GLU 67 far 0 97 0 - 4.8-7.5 HA PHE 50 + H GLU 67 far 0 60 0 - 9.3-10.9 HA PHE 50 + H GLU 367 far 0 60 0 - 9.6-12.3 Violated in 17 structures by 0.56 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 2.4-2.9 3.0=100 HA GLU 67 - H GLU 367 far 0 89 0 - 5.8-10.2 HA GLU 60 - H GLU 367 far 0 63 0 - 8.5-12.0 HA LEU 86 - H GLU 67 far 0 100 0 - 8.6-12.8 HA LEU 86 - H GLU 367 far 0 100 0 - 9.5-11.6 HA GLU 60 - H GLU 67 far 0 63 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.68 A increased from 3.47 A): 1 out of 4 assignments used, quality = 0.81: H LEU 68 + H GLU 67 OK 81 85 98 98 1.9-3.7 963=76, 4.0/951=51, 2477/950=29, 959/199=23...(12) H LEU 68 - H GLU 367 far 0 85 0 - 4.6-9.4 H LEU 89 - H GLU 367 far 0 73 0 - 7.2-9.6 H LEU 89 - H GLU 67 far 0 73 0 - 7.6-10.2 Violated in 1 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.4-2.9 2.9=100 HA CYS 69 - H CYS 369 far 0 97 0 - 4.6-9.9 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.4-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.1-5.5 HA GLN 71 - H GLN 371 far 0 95 0 - 7.8-11.9 HD2 PRO 75 - H GLN 371 far 0 99 0 - 8.0-12.3 HB3 SER 79 - H GLN 71 far 0 100 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 67 + H GLN 71 far 9 89 10 - 3.9-6.0 HA GLU 67 + H GLN 371 far 0 89 0 - 5.1-9.0 HA GLU 76 + H GLN 71 far 0 100 0 - 8.3-10.4 HA3 GLY 39 + H GLN 71 far 0 90 0 - 8.9-13.0 HA GLU 76 + H GLN 371 far 0 100 0 - 8.9-14.1 Violated in 15 structures by 0.55 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 3.3-3.6 3.6=100 HA ARG 70 - H GLN 371 far 0 99 0 - 6.7-10.0 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 = 0.78: H ARG 70 + H GLN 71 OK 78 95 88 94 2.9-3.6 3.3/276=51, 4.6=44, 2607/5.0=21, 5.9/275=20...(14) H LEU 73 - H GLN 71 far 0 89 0 - 4.0-4.6 H LEU 73 - H GLN 371 far 0 89 0 - 4.9-9.1 H ARG 70 - H GLN 371 far 0 95 0 - 7.2-10.0 H GLU 41 - H GLN 371 far 0 96 0 - 7.8-10.3 H GLU 41 - H GLN 71 far 0 96 0 - 8.9-10.8 Violated in 4 structures by 0.05 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 2.0-2.9 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(15) H ARG 103 - H GLU 99 far 0 98 0 - 5.7-6.7 H ILE 100 - H GLU 399 far 0 100 0 - 7.7-13.3 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 2.0-2.9 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(15) H GLU 99 - H ARG 103 far 0 99 0 - 5.7-6.7 H GLU 99 - H ILE 400 far 0 100 0 - 7.7-13.3 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 5 assignments used, quality = 0.93: H GLN 71 + H TRP 72 OK 93 99 95 99 2.5-3.6 193=94, 275/3.9=42, 271/5.1=25, 272/5.1=22...(9) H GLN 71 - H TRP 372 far 0 99 0 - 4.9-8.7 H TYR 52 - H ILE 400 far 0 73 0 - 7.0-13.3 H TYR 52 - H ILE 100 far 0 73 0 - 7.7-14.6 H TYR 52 - H ARG 403 far 0 78 0 - 9.8-17.5 Violated in 3 structures by 0.02 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 16 assignments used, quality = 0.97: H VAL 104 + H ARG 103 OK 86 88 100 98 2.1-2.8 486=70, 3.6/239=36, 3569/3568=26, 4.7/3566=21...(15) H LEU 73 + H TRP 72 OK 76 93 90 91 1.5-2.4 315=66, 289/291=23, 4.6/228=23, 3.0/1853=16...(10) H ARG 70 - H TRP 72 far 0 90 0 - 4.1-5.2 H VAL 104 - H ILE 100 far 0 83 0 - 5.3-7.1 H GLY 121 - H ARG 403 far 0 88 0 - 5.5-21.6 H GLY 121 - H ILE 400 far 0 83 0 - 6.2-18.8 H ARG 70 - H TRP 372 far 0 90 0 - 6.5-8.7 H GLU 41 - H TRP 72 far 0 92 0 - 6.7-8.9 H GLY 121 - H ARG 103 far 0 88 0 - 6.9-9.8 H LEU 73 - H TRP 372 far 0 93 0 - 7.5-9.7 H ARG 124 - H ARG 403 far 0 65 0 - 7.9-22.9 H ARG 124 - H ILE 100 far 0 60 0 - 8.2-11.7 H GLY 121 - H ILE 100 far 0 83 0 - 8.2-10.7 H ARG 124 - H ILE 400 far 0 60 0 - 8.3-20.3 H ARG 124 - H ARG 103 far 0 65 0 - 9.4-12.0 H GLU 41 - H TRP 372 far 0 92 0 - 9.6-12.0 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 2.6-2.9 3.0=100 HA TRP 72 - H TRP 372 far 0 100 0 - 6.5-10.0 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.65 A increased from 3.43 A): 1 out of 8 assignments used, quality = 0.97: HB3 TRP 72 + H TRP 72 OK 97 100 100 97 3.0-3.5 2640=82, 4.6/315=36, 220/5.4=23, 124/5.7=22...(12) QB TYR 52 - H ILE 100 far 0 75 0 - 5.5-10.6 QB TYR 52 - H ILE 400 far 0 75 0 - 5.9-10.6 HB3 TRP 72 - H TRP 372 far 0 100 0 - 6.5-9.6 HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.9-14.2 QB TYR 52 - H ARG 403 far 0 80 0 - 8.6-14.1 QB TYR 52 - H ARG 103 far 0 80 0 - 8.9-14.1 HB2 ASP 37 - H TRP 72 far 0 71 0 - 9.3-13.5 Violated in 2 structures by 0.00 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 3.7-4.1 3.9=100 QD ARG 123 - H ILE 100 far 9 90 10 - 3.8-7.4 QD ARG 123 - H ILE 400 far 0 90 0 - 4.4-13.2 HB2 TRP 72 - H TRP 372 far 0 100 0 - 4.9-8.3 QD ARG 123 - H ARG 103 far 0 94 0 - 6.6-9.9 QD ARG 123 - H ARG 403 far 0 94 0 - 6.8-16.0 Violated in 0 structures by 0.00 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.94: H ALA 102 + H ARG 103 OK 94 98 98 98 2.1-3.0 458=81, 2.9/242=48, 3.6/244=28, 1211/3583=19...(16) H ALA 102 - H ILE 100 far 0 96 0 - 3.5-5.0 H GLY 106 - H ARG 103 far 0 99 0 - 4.5-5.3 H LEU 84 - H TRP 72 far 0 63 0 - 6.6-9.0 H GLY 106 - H ILE 100 far 0 97 0 - 8.9-10.3 Violated in 1 structures by 0.01 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 13 assignments used, quality = 0.94: H GLN 101 + H ILE 100 OK 94 95 100 99 1.8-2.4 454=84, 474/3.0=34, 1137/237=25, 1134/3532=24...(18) H GLN 101 - H ARG 103 far 0 92 0 - 3.7-4.2 H LEU 68 - H TRP 72 far 0 90 0 - 7.3-8.5 H ALA 116 - H ARG 403 far 0 98 0 - 7.4-17.7 H GLN 59 - H ILE 400 far 0 83 0 - 7.5-12.8 H GLY 127 - H ARG 403 far 0 79 0 - 7.9-30.2 H GLN 59 - H ARG 403 far 0 79 0 - 8.3-15.4 H LEU 68 - H TRP 372 far 0 90 0 - 8.4-11.2 H GLN 59 - H ILE 100 far 0 83 0 - 8.8-14.3 H ALA 116 - H ARG 103 far 0 98 0 - 8.9-12.1 H ALA 116 - H ILE 400 far 0 100 0 - 9.0-16.8 H GLN 101 - H ILE 400 far 0 95 0 - 9.5-12.0 H GLY 127 - H ILE 100 far 0 83 0 - 9.6-19.7 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.50 A increased from 2.95 A): 3 out of 37 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 93 98 95 100 2.5-3.5 1674=71, 422/3.0=61, 2.1/3495=57, 3.2/233=51...(18) QD1 ILE 100 + H ILE 100 OK 80 97 83 100 1.6-3.8 3488=68, 2.1/233=67, 2.1/237=66, 3.0/1674=46...(22) QQG VAL 104 + H ARG 103 OK 77 81 95 100 2.8-3.7 726/486=61, 1211/458=38, 4.5/239=37, 3583=36...(21) QD1 LEU 122 - H ARG 103 poor 17 75 28 84 2.2-4.4 3543/3568=34, 4007/3560=24, 3556/3566=23, 3994=22...(8) QD1 LEU 122 - H ILE 100 far 6 78 8 - 3.3-6.7 ?HB3 LEU 73 - H TRP 72 lone 3 89 30 10 3.3-4.0 1004/291=10 HB3 LEU 96 - H ILE 100 far 0 60 0 - 3.7-7.6 QD2 LEU 122 - H ARG 103 far 0 73 0 - 3.9-6.7 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.2-5.3 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.2-5.8 QG1 VAL 77 - H TRP 72 far 0 83 0 - 4.2-6.6 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.3-6.6 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.3-8.1 QG2 VAL 77 - H TRP 72 far 0 89 0 - 4.6-7.7 QD1 ILE 100 - H ILE 400 far 0 97 0 - 5.5-10.2 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.6-9.4 QG2 ILE 100 - H ILE 400 far 0 98 0 - 5.9-11.8 QG1 VAL 77 - H TRP 372 far 0 83 0 - 6.0-8.2 QD2 LEU 86 - H TRP 72 far 0 90 0 - 6.3-9.5 QD2 LEU 118 - H ARG 403 far 0 70 0 - 6.5-18.7 QD2 LEU 118 - H ARG 103 far 0 70 0 - 7.1-9.4 QG2 VAL 77 - H TRP 372 far 0 89 0 - 7.3-9.9 QD1 LEU 122 - H ILE 400 far 0 78 0 - 7.4-15.5 QD2 LEU 122 - H ILE 400 far 0 76 0 - 7.4-17.1 QQG VAL 104 - H ILE 400 far 0 85 0 - 7.6-11.3 QG2 ILE 100 - H ARG 403 far 0 96 0 - 7.9-14.1 QD1 ILE 100 - H ARG 403 far 0 94 0 - 8.0-12.9 QQG VAL 104 - H ARG 403 far 0 81 0 - 8.1-11.4 QD2 LEU 86 - H TRP 372 far 0 90 0 - 8.2-11.0 HB3 LEU 96 - H ILE 400 far 0 60 0 - 8.3-10.5 QD2 LEU 118 - H ILE 400 far 0 73 0 - 8.3-17.6 QD2 LEU 122 - H ARG 403 far 0 73 0 - 8.6-18.6 QD1 LEU 122 - H ARG 403 far 0 75 0 - 9.1-16.6 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.5-11.6 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.7-11.7 HB3 LEU 96 - H ARG 403 far 0 57 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.6-2.4 1.8/237=71, 3490=70, 2.1/3488=56, 424/3.0=50...(17) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.0-6.4 HG3 LYS 80 - H TRP 72 far 0 89 0 - 6.5-12.1 HG13 ILE 100 - H ILE 400 far 0 100 0 - 7.9-11.2 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 = 0.30: QD1 LEU 96 + H ILE 100 OK 30 92 33 100 3.8-5.6 1140/454=56, 3468/237=50, 3463/3495=49, 3506/3532=46...(17) QD1 LEU 96 - H ARG 103 poor 20 89 23 - 4.4-6.2 QD1 LEU 96 - H ILE 400 far 0 92 0 - 7.4-9.8 QD1 LEU 96 - H ARG 403 far 0 89 0 - 8.9-11.3 Violated in 15 structures by 0.49 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.24 A increased from 2.88 A): 1 out of 23 assignments used, quality = 0.76: HG2 ARG 103 + H ARG 103 OK 76 87 88 99 1.9-3.9 3564=46, 337/3.0=46, 2.9/3566=44, 2.9/3568=42...(16) HB ILE 100 - H ILE 100 far 7 100 8 - 3.2-3.7 HB3 ARG 74 - H TRP 72 far 0 71 0 - 3.9-5.7 HG2 ARG 123 - H ILE 100 far 0 100 0 - 3.9-8.3 HB ILE 100 - H ARG 103 far 0 99 0 - 3.9-5.1 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.0-7.3 HG LEU 84 - H TRP 72 far 0 90 0 - 4.5-8.1 HB3 ARG 124 - H ARG 403 far 0 83 0 - 4.9-25.3 HG LEU 87 - H TRP 72 far 0 87 0 - 5.5-9.2 HG2 ARG 123 - H ILE 400 far 0 100 0 - 5.8-16.5 HB3 ARG 124 - H ILE 400 far 0 87 0 - 6.5-22.7 HG LEU 84 - H TRP 372 far 0 90 0 - 7.1-11.6 HG LEU 87 - H TRP 372 far 0 87 0 - 7.3-10.2 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.4-9.7 HB ILE 100 - H ILE 400 far 0 100 0 - 7.4-13.9 HB3 ARG 74 - H TRP 372 far 0 71 0 - 7.4-12.9 HB3 GLU 41 - H TRP 72 far 0 67 0 - 7.5-10.1 HG2 ARG 123 - H ARG 403 far 0 98 0 - 8.2-19.2 HB3 GLU 53 - H ILE 400 far 0 68 0 - 8.7-14.8 HG LEU 86 - H TRP 72 far 0 84 0 - 9.0-12.4 HB3 GLU 53 - H ILE 100 far 0 68 0 - 9.2-15.0 HB3 ARG 124 - H ILE 100 far 0 87 0 - 9.3-14.3 HG2 GLN 91 - H TRP 72 far 0 67 0 - 9.8-17.1 Violated in 5 structures by 0.08 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.53 A increased from 3.14 A): 1 out of 15 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 1.8-3.4 3492=80, 1.8/233=73, 2.1/3488=57, 2.9/3495=49...(20) ?HB3 LEU 73 - H TRP 72 poor 14 41 35 - 3.3-4.0 QG ARG 74 - H TRP 72 far 2 89 3 - 3.2-6.6 QB ALA 43 - H TRP 72 far 0 51 0 - 4.0-5.9 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.9-6.1 QG ARG 74 - H TRP 372 far 0 89 0 - 5.1-11.8 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.1-8.5 HB3 LEU 122 - H ARG 103 far 0 93 0 - 5.2-7.9 QG ARG 66 - H TRP 372 far 0 85 0 - 5.7-8.4 QB ALA 43 - H TRP 372 far 0 51 0 - 8.0-10.5 QG ARG 66 - H TRP 72 far 0 85 0 - 8.2-9.8 HB3 LEU 122 - H ILE 400 far 0 96 0 - 8.4-18.6 HG12 ILE 100 - H ILE 400 far 0 100 0 - 8.9-12.0 HB3 LEU 122 - H ARG 403 far 0 93 0 - 9.9-21.0 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 2.9-2.9 3.0=100 HA ILE 100 - H ARG 103 poor 20 98 20 - 2.8-3.9 HD2 PRO 75 - H TRP 72 far 6 78 8 - 2.2-5.5 HD2 PRO 75 - H TRP 372 far 0 78 0 - 6.9-9.7 HB3 SER 79 - H TRP 72 far 0 73 0 - 9.2-12.2 HA ILE 100 - H ILE 400 far 0 100 0 - 9.6-13.9 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 13 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.7-2.9 3.0=97, 3.0/3566=35, 3.6/486=34, 3.0/3568=33...(13) HA GLU 99 - H ILE 100 far 0 87 0 - 3.4-3.6 HA PRO 98 - H ILE 100 far 0 97 0 - 3.8-5.2 HA PRO 98 - H ARG 103 far 0 99 0 - 4.8-6.8 HA GLU 99 - H ARG 103 far 0 90 0 - 5.4-6.3 HA LEU 118 - H ARG 403 far 0 71 0 - 6.4-21.9 HA GLU 76 - H TRP 72 far 0 60 0 - 6.4-8.6 HA ARG 103 - H ILE 100 far 0 89 0 - 6.9-7.8 HA PRO 98 - H ILE 400 far 0 97 0 - 7.0-15.0 HA LEU 118 - H ARG 103 far 0 71 0 - 7.5-10.3 HA PRO 98 - H ARG 403 far 0 99 0 - 8.0-17.9 HA LEU 118 - H ILE 400 far 0 68 0 - 8.2-19.9 HA GLU 76 - H TRP 372 far 0 60 0 - 9.7-13.7 Violated in 1 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 1 out of 13 assignments used, quality = 0.30: QD ARG 103 + H ARG 103 OK 30 99 30 100 2.1-4.5 2.5/235=61, 3552/3.0=47, 3.3/3566=44, 3560=42...(18) HD2 ARG 70 - H TRP 72 poor 17 90 30 61 2.2-4.1 274/193=30, 2606/291=19, 214/6.8=12, 2592/3.6=12...(6) HD3 PRO 97 - H ILE 100 far 5 99 5 - 3.4-5.5 QD ARG 124 - H ARG 403 far 0 89 0 - 4.2-23.7 HA LEU 73 - H TRP 72 far 0 95 0 - 4.2-4.9 QD ARG 103 - H ILE 100 far 0 97 0 - 5.1-7.6 HA LEU 73 - H TRP 372 far 0 95 0 - 6.1-8.5 HD2 ARG 70 - H TRP 372 far 0 90 0 - 6.5-7.8 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.1-8.8 QD ARG 124 - H ILE 400 far 0 85 0 - 7.5-20.9 QD ARG 46 - H TRP 72 far 0 82 0 - 8.3-11.7 HD3 PRO 97 - H ILE 400 far 0 99 0 - 8.5-10.7 QD ARG 124 - H ILE 100 far 0 85 0 - 9.5-14.1 Violated in 17 structures by 0.57 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 30 assignments used, quality = 0.00: HB3 GLN 101 + H ILE 100 far 0 99 0 - 3.7-5.8 QB ARG 70 + H TRP 72 far 0 60 0 - 3.8-4.5 HG LEU 122 + H ARG 103 far 0 87 0 - 4.0-7.1 QB ARG 70 + H TRP 372 far 0 60 0 - 4.1-5.9 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.2-5.5 HB VAL 104 + H ARG 103 far 0 95 0 - 4.3-6.0 HG LEU 122 + H ILE 100 far 0 83 0 - 5.1-9.9 QB ARG 123 + H ILE 400 far 0 77 0 - 5.2-16.0 QB ARG 123 + H ILE 100 far 0 77 0 - 5.5-9.6 HB VAL 104 + H ILE 100 far 0 92 0 - 6.1-9.0 QB ARG 123 + H ARG 403 far 0 81 0 - 6.8-18.5 HG LEU 118 + H ARG 103 far 0 87 0 - 6.9-10.2 HB3 PRO 126 + H ARG 403 far 0 60 0 - 6.9-30.4 QB ARG 123 + H ARG 103 far 0 81 0 - 7.0-10.8 HB3 GLU 125 + H ARG 403 far 0 89 0 - 7.4-26.2 HB3 GLU 81 + H TRP 72 far 0 87 0 - 7.8-14.1 HG LEU 122 + H ILE 400 far 0 83 0 - 8.0-19.3 HG LEU 118 + H ARG 403 far 0 87 0 - 8.3-20.2 QB ARG 46 + H TRP 72 far 0 55 0 - 8.5-11.5 HB3 GLU 125 + H ILE 100 far 0 85 0 - 8.6-15.0 HB VAL 104 + H ILE 400 far 0 92 0 - 8.9-16.7 HB3 GLN 101 + H ARG 403 far 0 100 0 - 9.2-17.2 HB3 GLN 101 + H ILE 400 far 0 99 0 - 9.4-14.9 HB VAL 104 + H ARG 403 far 0 95 0 - 9.4-16.9 HB3 GLU 125 + H ARG 103 far 0 89 0 - 9.4-15.0 HB2 LEU 93 + H ARG 103 far 0 78 0 - 9.5-13.2 HG LEU 118 + H ILE 100 far 0 83 0 - 9.7-12.6 HB2 GLU 53 + H ILE 100 far 0 77 0 - 9.8-14.6 HG LEU 122 + H ARG 403 far 0 87 0 - 9.8-21.2 HB2 GLU 53 + H ILE 400 far 0 77 0 - 9.8-14.4 Violated in 20 structures by 0.72 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.20 A increased from 3.01 A): 1 out of 12 assignments used, quality = 0.97: QB ALA 102 + H ARG 103 OK 97 100 98 100 2.5-3.2 1794=95, 2.9/230=52, 3558/3.0=36, 5.0/244=20...(15) ?HB3 LEU 73 - H TRP 72 far 2 63 3 - 3.3-4.0 QB ALA 102 - H ILE 100 far 0 98 0 - 4.4-5.9 HB3 LEU 118 - H ARG 103 far 0 76 0 - 6.2-9.8 QB ALA 55 - H ILE 400 far 0 95 0 - 7.4-13.1 QB ALA 42 - H TRP 72 far 0 95 0 - 7.6-9.3 QB ALA 55 - H ILE 100 far 0 95 0 - 8.3-14.4 HB3 LEU 118 - H ARG 403 far 0 76 0 - 8.6-20.9 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.1-12.4 QB ALA 102 - H ARG 403 far 0 100 0 - 9.2-15.6 HB3 LEU 118 - H ILE 400 far 0 73 0 - 9.2-19.6 Violated in 1 structures by 0.01 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 12 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.6-2.3 2.1/3453=62, 3450=55, 416/3.6=46, 1192/224=37...(16) HG2 GLN 101 - H ILE 100 far 2 78 3 - 3.6-6.5 HG2 GLN 101 - H ARG 103 far 0 75 0 - 4.3-6.9 QG GLU 99 - H ARG 103 far 0 90 0 - 5.3-6.8 HG2 GLU 67 - H TRP 372 far 0 65 0 - 6.2-12.9 HB2 LEU 87 - H TRP 72 far 0 58 0 - 6.8-8.8 HG2 GLN 101 - H ILE 400 far 0 78 0 - 7.3-15.4 QG GLU 99 - H ILE 400 far 0 93 0 - 7.5-11.2 HB2 LEU 87 - H TRP 372 far 0 58 0 - 8.9-11.0 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.9-11.3 HG2 GLN 101 - H ARG 403 far 0 75 0 - 9.1-17.5 HG3 GLU 60 - H ILE 100 far 0 100 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.28 A increased from 3.80 A): 1 out of 4 assignments used, quality = 0.92: HA GLN 101 + H ARG 103 OK 92 97 95 100 3.3-4.4 3522=89, 3.6/230=72, 738/486=63, 5.0/242=47...(15) HA GLN 101 - H ILE 100 far 0 94 0 - 4.5-4.9 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.5-11.3 HA GLN 101 - H ILE 400 far 0 94 0 - 9.8-12.7 Violated in 1 structures by 0.01 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 0 out of 27 assignments used, quality = 0.00: HD2 PRO 97 + H ILE 100 far 2 97 3 - 3.6-6.0 HD3 PRO 98 + H ILE 400 far 2 94 3 - 3.7-16.2 HD3 PRO 58 + H ILE 400 far 0 96 0 - 4.6-9.1 HA VAL 104 + H ARG 103 far 0 65 0 - 4.8-5.4 HA GLU 54 + H ILE 400 far 0 97 0 - 5.2-11.6 HA GLU 54 + H ILE 100 far 0 97 0 - 5.2-12.5 HD3 PRO 98 + H ILE 100 far 0 94 0 - 5.5-6.4 HD3 PRO 58 + H ILE 100 far 0 96 0 - 5.8-14.4 HD2 PRO 126 + H ARG 403 far 0 100 0 - 6.3-28.5 HA GLU 81 + H TRP 72 far 0 91 0 - 6.3-12.3 HD3 PRO 98 + H ARG 403 far 0 97 0 - 6.6-19.6 HA ARG 66 + H TRP 72 far 0 65 0 - 6.7-8.8 QA GLY 128 + H ARG 103 far 0 93 0 - 6.8-19.9 HD2 PRO 97 + H ARG 103 far 0 99 0 - 6.9-10.2 HD3 PRO 58 + H ARG 403 far 0 98 0 - 7.3-12.4 HD2 PRO 40 + H TRP 72 far 0 72 0 - 7.6-10.7 HA VAL 104 + H ILE 100 far 0 62 0 - 7.6-9.4 HD2 PRO 97 + H ILE 400 far 0 97 0 - 7.6-11.6 QA GLY 128 + H ARG 403 far 0 93 0 - 8.1-26.1 HD3 PRO 98 + H ARG 103 far 0 97 0 - 8.3-9.7 HA GLU 113 + H ARG 403 far 0 68 0 - 8.4-21.6 HD3 PRO 58 + H ARG 103 far 0 98 0 - 8.4-16.4 HA ARG 66 + H TRP 372 far 0 65 0 - 8.4-11.0 QA GLY 128 + H ILE 100 far 0 90 0 - 8.9-20.3 HD2 PRO 126 + H ILE 400 far 0 99 0 - 9.6-26.2 HA GLU 54 + H ARG 403 far 0 99 0 - 9.7-16.1 HA GLU 54 + H ARG 103 far 0 99 0 - 9.9-17.0 Violated in 17 structures by 0.14 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 9 assignments used, quality = 0.76: HB2 PRO 97 + H ILE 100 OK 76 77 100 99 2.8-4.0 2.3/3418=63, 3416=45, 2.3/3419=44, 3395/233=36...(12) HB2 CYS 69 - H TRP 72 far 0 95 0 - 4.7-7.1 HD3 ARG 44 - H TRP 72 far 0 94 0 - 5.0-9.3 HD3 ARG 44 - H TRP 372 far 0 94 0 - 6.5-9.5 HG2 MET 83 - H TRP 72 far 0 92 0 - 6.7-9.7 HB2 PRO 97 - H ILE 400 far 0 77 0 - 6.7-13.3 HB2 CYS 69 - H TRP 372 far 0 95 0 - 7.2-11.0 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.7-8.2 HG2 MET 83 - H TRP 372 far 0 92 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 - H TRP 72 poor 20 100 23 89 3.6-5.2 2553/228=33, 123/5.7=28, 2537/5.4=28, 2638/3.9=27...(9) HD2 ARG 66 - H TRP 372 far 0 76 0 - 5.7-10.0 HA CYS 69 - H TRP 372 far 0 100 0 - 8.0-10.5 HD2 ARG 66 - H TRP 72 far 0 76 0 - 9.5-12.4 Violated in 20 structures by 0.86 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 H GLU 67 - HE1 TRP 372 far 4 87 5 - 3.8-5.8 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 4.5-6.8 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 372 far 0 73 0 - 5.1-7.2 H TRP 72 - HE1 TRP 72 far 0 73 0 - 5.1-6.6 HH2 TRP 72 - HE1 TRP 372 far 0 63 0 - 6.0-10.2 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 6.1-9.2 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 6.2-8.4 H GLU 67 - HE1 TRP 72 far 0 87 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 5 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 - 5.1-7.8 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 5.7-10.3 H LEU 86 - HE1 TRP 72 far 0 95 0 - 7.7-10.4 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 7.7-10.8 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 = 0.23: HA LEU 87 + HE1 TRP 72 OK 23 85 30 92 3.6-6.9 121/2.8=77, 120/5.0=64 HA LEU 87 - HE1 TRP 372 far 0 85 0 - 6.1-10.5 HA PRO 38 - HE1 TRP 72 far 0 99 0 - 8.4-12.2 Violated in 10 structures by 0.27 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 5.01 A increased from 4.71 A): 3 out of 7 assignments used, quality = 0.98: HB3 TRP 72 + HE1 TRP 72 OK 93 93 100 100 4.8-5.0 220/2.6=86, 5.3=86, 1629/258=42, 124/5.3=40...(7) HA ARG 44 + HE1 TRP 72 OK 56 90 63 100 3.7-6.3 3.0/261=71, 3.0/256=56, 4.0/263=51, ~54=49...(11) QB PRO 40 + HE1 TRP 72 OK 28 95 35 84 3.6-7.0 1567/2.6=69, 5.8/264=40, 230/5.3=8, 227/6.4=4 HA ARG 44 - HE1 TRP 372 far 0 90 0 - 5.9-8.4 HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 6.9-9.5 QB PRO 40 - HE1 TRP 372 far 0 95 0 - 7.9-11.3 HG2 GLN 64 - HE1 TRP 372 far 0 76 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 72 far 7 57 13 - 4.6-6.6 HG2 GLU 41 + HE1 TRP 72 far 4 85 5 - 4.7-7.1 HB2 LEU 87 + HE1 TRP 372 far 0 57 0 - 5.3-9.8 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 7.3-10.9 HB VAL 88 + HE1 TRP 372 far 0 68 0 - 7.4-11.9 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 7.9-12.6 HB2 GLN 64 + HE1 TRP 372 far 0 93 0 - 9.1-12.2 HG3 GLU 76 + HE1 TRP 372 far 0 95 0 - 9.4-16.6 Violated in 6 structures by 0.08 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 5.50 A increased from 4.75 A): 2 out of 6 assignments used, quality = 0.88: HB2 CYS 69 + HE1 TRP 72 OK 75 92 83 99 2.1-6.3 ~188=74, 186/2.8=72, ~2537=53, 200/5.0=49...(8) HD3 ARG 44 + HE1 TRP 72 OK 53 78 68 100 3.5-5.4 3.6/261=75, 1836=72, 3.0/263=72, 3.6/256=61...(9) HD3 ARG 44 - HE1 TRP 372 lone 1 78 28 6 2.4-7.6 1836=4 HB2 CYS 69 - HE1 TRP 372 lone 1 92 30 3 3.9-6.9 8.1/256=1 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 8.4-11.4 HG2 MET 83 - HE1 TRP 372 far 0 98 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.50 A increased from 5.01 A): 1 out of 7 assignments used, quality = 0.53: ?HB3 LEU 73 + HE1 TRP 72 OK 53 83 65 98 4.1-5.8 191/2.8=98 HB3 LEU 65 - HE1 TRP 372 far 0 100 0 - 7.7-9.5 HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 7.8-11.5 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 7.8-10.2 HB3 LEU 86 - HE1 TRP 372 far 0 99 0 - 8.3-15.3 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 9.6-13.4 Violated in 7 structures by 0.11 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.50 A increased from 5.17 A): 1 out of 9 assignments used, quality = 0.80: HB2 ARG 44 + HE1 TRP 72 OK 80 89 90 100 1.7-5.4 1.8/261=95, 2.9/263=72, ~226=61, 3.6/1836=59...(9) HB3 LEU 68 - HE1 TRP 72 far 15 100 15 - 3.8-8.0 HB2 ARG 44 - HE1 TRP 372 far 11 89 13 - 4.1-9.5 HG3 ARG 70 - HE1 TRP 372 lone 3 98 50 7 3.0-5.5 2603/7.6=6 HB3 LEU 68 - HE1 TRP 372 far 0 100 0 - 5.7-7.8 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 7.2-10.5 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 8.6-14.5 Violated in 0 structures by 0.00 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.50 A increased from 5.13 A): 1 out of 13 assignments used, quality = 0.84: QB ALA 43 + HE1 TRP 72 OK 84 99 85 100 1.9-5.7 223/2.6=99, 1629/5.3=68, ~53=63, 2635/5.3=56...(11) HG LEU 45 - HE1 TRP 72 poor 19 100 30 64 3.9-8.4 8.3/261=27, 8.3/263=26, 8.3/256=25, 7.6/251=10 QG ARG 66 - HE1 TRP 372 lone 3 73 28 15 4.3-6.5 2432/2.8=5, ~2437=4, ~2438=4, 2432/5.0=2 ?HB3 LEU 73 - HE1 TRP 72 lone 1 46 65 3 4.1-5.8 125/5.3=2 QB ALA 43 - HE1 TRP 372 far 0 99 0 - 6.0-7.8 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 6.2-10.2 QG ARG 74 - HE1 TRP 372 far 0 60 0 - 7.0-10.9 QG ARG 48 - HE1 TRP 372 far 0 100 0 - 7.4-13.6 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 7.8-10.9 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 8.0-10.8 HG LEU 45 - HE1 TRP 372 far 0 100 0 - 9.7-14.8 QB ALA 95 - HE1 TRP 72 far 0 100 0 - 9.8-14.2 Violated in 1 structures by 0.01 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 0 out of 10 assignments used, quality = 0.00: ?HB3 LEU 73 + HE1 TRP 72 far 15 100 15 - 4.1-5.8 QD2 LEU 86 + HE1 TRP 72 far 7 100 8 - 3.9-8.7 QG2 VAL 77 + HE1 TRP 72 far 0 99 0 - 5.7-10.1 QG1 VAL 77 + HE1 TRP 72 far 0 98 0 - 6.7-9.0 QG1 VAL 88 + HE1 TRP 72 far 0 95 0 - 7.3-9.9 QD2 LEU 86 + HE1 TRP 372 far 0 100 0 - 7.3-11.7 QG1 VAL 88 + HE1 TRP 372 far 0 95 0 - 7.3-10.3 QG1 VAL 77 + HE1 TRP 372 far 0 98 0 - 8.5-10.1 QG2 VAL 77 + HE1 TRP 372 far 0 99 0 - 9.3-11.8 Violated in 9 structures by 0.17 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HE1 TRP 72 far 16 91 18 - 4.1-5.8 QD1 LEU 86 + HE1 TRP 72 far 0 92 0 - 5.6-8.0 QD1 LEU 86 + HE1 TRP 372 far 0 92 0 - 6.3-11.8 Violated in 13 structures by 0.35 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 1 out of 7 assignments used, quality = 0.59: HB3 ARG 44 + HE1 TRP 72 OK 59 100 60 99 1.5-3.9 1.8/256=59, 226/2.6=57, 2.9/263=55, 3.6/1836=45...(10) ?HB3 LEU 73 - HE1 TRP 72 poor 10 41 25 - 4.1-5.8 HB3 ARG 44 - HE1 TRP 372 far 5 100 5 - 4.0-9.0 QD1 LEU 73 - HE1 TRP 72 far 2 98 3 - 4.5-7.7 QD1 LEU 73 - HE1 TRP 372 far 0 98 0 - 5.7-8.8 QD2 LEU 62 - HE1 TRP 372 far 0 100 0 - 9.6-12.3 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 = 0.52: QD2 LEU 73 + HE1 TRP 72 OK 52 100 53 100 3.4-6.2 1791=99, 198/2.8=84, 3.1/255=69, 207/5.0=66...(15) QD2 LEU 73 - HE1 TRP 372 far 7 100 8 - 4.5-9.3 Violated in 13 structures by 0.36 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.97: HG3 ARG 44 + HE1 TRP 72 OK 97 100 98 100 2.2-4.7 2.9/261=80, 2.9/256=66, 3.0/1836=62, ~226=48...(11) HG3 ARG 44 - HE1 TRP 372 poor 20 100 20 - 3.2-8.9 Violated in 1 structures by 0.02 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 1 out of 17 assignments used, quality = 0.29: HB3 GLU 41 + HE1 TRP 72 OK 29 99 50 57 3.2-5.0 ~52=44, 7.6/258=18, 5.8/251=6 HG LEU 87 - HE1 TRP 72 far 8 85 10 - 4.0-8.3 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 5.8-10.3 HG LEU 87 - HE1 TRP 372 far 0 85 0 - 5.9-10.9 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.0-9.4 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 7.0-11.6 QE MET 83 - HE1 TRP 72 far 0 90 0 - 7.7-10.5 QB ARG 48 - HE1 TRP 372 far 0 99 0 - 7.7-13.9 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 7.8-11.4 HB3 ARG 74 - HE1 TRP 372 far 0 99 0 - 7.8-12.2 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 8.0-12.1 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 8.3-16.5 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.7-11.1 HG LEU 86 - HE1 TRP 372 far 0 90 0 - 9.0-15.2 QE MET 83 - HE1 TRP 372 far 0 90 0 - 9.1-12.1 HB3 GLU 41 - HE1 TRP 372 far 0 99 0 - 9.3-13.0 HB2 LEU 86 - HE1 TRP 372 far 0 71 0 - 9.6-15.4 Violated in 1 structures by 0.00 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.2-3.7 3.5=100 QB PRO 40 - HE22 GLN 371 far 11 76 15 - 2.5-9.0 HA ARG 44 - HE22 GLN 371 far 2 83 3 - 3.7-8.5 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 4.3-9.4 HG2 GLN 71 - HE22 GLN 371 far 0 99 0 - 6.5-16.3 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 7.4-11.7 HG2 GLN 64 - HE22 GLN 371 far 0 95 0 - 8.7-15.0 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.1-12.3 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 8 assignments used, quality = 0.97: HG2 GLN 71 + HE21 GLN 71 OK 97 99 98 100 2.1-3.5 3.5=100 QB PRO 40 - HE21 GLN 371 far 8 76 10 - 3.1-7.8 HA ARG 44 - HE21 GLN 371 far 2 83 3 - 3.5-7.5 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 4.3-8.6 HG2 GLN 71 - HE21 GLN 371 far 0 99 0 - 5.1-14.9 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 7.5-11.7 HG2 GLN 64 - HE21 GLN 371 far 0 95 0 - 8.0-14.5 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 8.9-12.1 Violated in 2 structures by 0.02 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.1-4.1 3.5=100 HG3 GLN 71 - HE22 GLN 371 far 0 71 0 - 4.9-17.2 HG2 GLU 81 - HE22 GLN 71 far 0 99 0 - 8.9-16.1 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 67 + HE22 GLN 71 far 2 100 3 - 3.9-6.1 HG2 PRO 40 + HE22 GLN 371 far 0 96 0 - 4.3-10.0 HB2 PRO 38 + HE22 GLN 71 far 0 96 0 - 4.6-10.7 HG3 GLU 67 + HE22 GLN 371 far 0 100 0 - 6.3-13.8 HG3 GLU 76 + HE22 GLN 371 far 0 60 0 - 7.5-16.1 HB2 GLN 64 + HE22 GLN 71 far 0 63 0 - 8.3-11.7 HG2 PRO 40 + HE22 GLN 71 far 0 96 0 - 9.5-14.3 HB2 PRO 38 + HE22 GLN 371 far 0 96 0 - 9.6-17.2 HG3 GLU 76 + HE22 GLN 71 far 0 60 0 - 9.7-15.1 Violated in 19 structures by 0.86 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.81: HG3 GLN 71 + HE21 GLN 71 OK 81 85 95 100 2.2-3.9 3.5=100 HG3 GLN 71 - HE21 GLN 371 far 0 85 0 - 4.0-15.6 HG2 GLU 81 - HE21 GLN 71 far 0 95 0 - 8.7-14.7 Violated in 1 structures by 0.02 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 67 + HE21 GLN 71 far 10 100 10 - 3.6-5.2 HG2 PRO 40 + HE21 GLN 371 far 0 96 0 - 4.9-8.9 HG3 GLU 67 + HE21 GLN 371 far 0 100 0 - 5.5-13.4 HB2 PRO 38 + HE21 GLN 71 far 0 96 0 - 6.2-11.6 HG3 GLU 76 + HE21 GLN 371 far 0 60 0 - 6.7-14.4 HB2 GLN 64 + HE21 GLN 71 far 0 63 0 - 7.9-11.4 HG3 GLU 76 + HE21 GLN 71 far 0 60 0 - 8.7-14.2 HB2 PRO 38 + HE21 GLN 371 far 0 96 0 - 9.0-16.4 HG2 PRO 40 + HE21 GLN 71 far 0 96 0 - 10.0-14.4 Violated in 19 structures by 0.54 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.88: HG2 GLN 71 + H GLN 71 OK 88 99 90 99 1.3-3.2 2624=78, 2.5/275=66, 1.8/272=53, 5.1/225=25...(10) QB PRO 40 - H GLN 371 far 0 76 0 - 4.8-7.3 HA ARG 44 - H GLN 71 far 0 83 0 - 5.9-8.1 QB PRO 40 - H GLN 71 far 0 76 0 - 6.4-8.5 HA ARG 44 - H GLN 371 far 0 83 0 - 6.4-9.0 HG2 GLN 71 - H GLN 371 far 0 99 0 - 7.2-12.5 HG2 GLN 64 - H GLN 371 far 0 95 0 - 10.0-15.0 Violated in 4 structures by 0.22 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 4.05 A increased from 3.60 A): 1 out of 3 assignments used, quality = 0.85: HG3 GLN 71 + H GLN 71 OK 85 95 90 100 1.7-4.3 1.8/271=91, 2.5/275=85, 2628=79, 5.1/225=39...(7) HG3 GLN 71 - H GLN 371 far 0 95 0 - 7.4-13.5 HG2 GLU 81 - H GLN 71 far 0 85 0 - 8.4-12.2 Violated in 3 structures by 0.05 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.79: HD3 ARG 70 + H GLN 71 OK 79 97 83 100 1.2-5.1 3.2/276=79, 1.8/274=78, 1188/3.6=64, 2597/222=37...(9) HD3 PRO 75 - H GLN 71 poor 18 71 25 - 4.1-5.2 HD2 ARG 44 - H GLN 371 poor 16 57 28 - 2.2-6.0 HD2 ARG 44 - H GLN 71 far 10 57 18 - 1.8-7.4 HD3 ARG 70 - H GLN 371 far 0 97 0 - 7.5-9.9 HD3 PRO 75 - H GLN 371 far 0 71 0 - 7.6-12.0 Violated in 6 structures by 0.21 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 7 assignments used, quality = 0.74: HD2 ARG 70 + H GLN 71 OK 74 81 93 100 1.2-4.5 3.2/276=79, 1.8/273=78, 214/3.6=55, 6.1/222=36...(10) HA LEU 73 - H GLN 371 far 2 93 3 - 4.5-8.8 HA LEU 73 - H GLN 71 far 0 93 0 - 6.9-7.4 HB2 PHE 47 - H GLN 71 far 0 73 0 - 6.9-10.4 QD ARG 46 - H GLN 71 far 0 100 0 - 7.4-10.9 HB2 PHE 47 - H GLN 371 far 0 73 0 - 8.1-12.2 HD2 ARG 70 - H GLN 371 far 0 81 0 - 8.3-10.3 Violated in 4 structures by 0.05 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 10 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 99 2.1-2.9 3.1=93, 2.5/271=49, 2.5/272=37, 3.9/225=32...(11) QB GLU 67 - H GLN 71 far 0 98 0 - 4.4-6.8 QB GLU 67 - H GLN 371 far 0 98 0 - 4.7-10.0 QG GLU 90 - H GLN 371 far 0 98 0 - 7.0-12.6 QB GLN 71 - H GLN 371 far 0 97 0 - 7.1-10.7 HG3 PRO 40 - H GLN 371 far 0 83 0 - 7.2-10.1 HG3 MET 83 - H GLN 371 far 0 85 0 - 8.1-12.8 HG3 MET 83 - H GLN 71 far 0 85 0 - 8.4-10.7 QB GLU 85 - H GLN 71 far 0 99 0 - 8.6-11.0 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.0-11.6 Violated in 0 structures by 0.00 A. Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 1 out of 8 assignments used, quality = 0.48: QB ARG 70 + H GLN 71 OK 48 71 70 97 1.6-3.0 4.0=57, 3.3/222=46, 3.2/273=33, 3.2/274=33...(13) QG PRO 75 - H GLN 71 far 0 89 0 - 3.6-6.0 QB GLU 76 - H GLN 371 far 0 95 0 - 5.6-10.3 QB GLU 76 - H GLN 71 far 0 95 0 - 5.8-8.6 QB ARG 70 - H GLN 371 far 0 71 0 - 5.8-7.2 HB2 GLU 81 - H GLN 71 far 0 97 0 - 6.0-12.9 QG PRO 75 - H GLN 371 far 0 89 0 - 7.9-11.5 QB GLN 82 - H GLN 71 far 0 100 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 84 + H GLN 71 far 16 93 18 - 4.1-5.6 ?HB3 LEU 73 + H GLN 371 far 2 96 3 - 4.7-7.5 QD1 LEU 87 + H GLN 71 far 2 93 3 - 4.0-6.9 QD1 LEU 87 + H GLN 371 far 2 93 3 - 4.5-7.5 QD1 LEU 84 + H GLN 371 far 0 93 0 - 5.8-9.5 QD1 LEU 65 + H GLN 71 far 0 100 0 - 8.3-11.2 QD2 LEU 45 + H GLN 371 far 0 73 0 - 8.6-12.7 QD2 LEU 45 + H GLN 71 far 0 73 0 - 8.7-12.2 QD1 LEU 65 + H GLN 371 far 0 100 0 - 9.4-13.0 Violated in 19 structures by 0.43 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 87 + H GLN 371 poor 17 60 28 - 3.9-5.9 QD2 LEU 87 + H GLN 71 far 5 60 8 - 4.1-6.7 QD2 LEU 68 + H GLN 71 far 2 100 3 - 4.6-6.6 HG LEU 65 + H GLN 71 far 0 99 0 - 8.8-12.7 QD2 LEU 68 + H GLN 371 far 0 100 0 - 8.9-11.8 HG LEU 65 + H GLN 371 far 0 99 0 - 9.5-15.0 Violated in 13 structures by 0.20 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 9 assignments used, quality = 0.98: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 1.9-3.9 3.9=100 QB GLU 67 + HE21 GLN 71 OK 35 98 48 76 2.5-5.7 2.5/2469=44, ~2467=29, 2463/282=27, 280/1.7=16 QB GLU 67 - HE21 GLN 371 far 0 98 0 - 4.4-11.3 QB GLN 71 - HE21 GLN 371 far 0 97 0 - 5.0-11.7 HG3 PRO 40 - HE21 GLN 371 far 0 83 0 - 5.7-9.9 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.6-9.9 QG GLU 90 - HE21 GLN 371 far 0 98 0 - 8.1-14.4 QB GLU 85 - HE21 GLN 71 far 0 99 0 - 9.8-13.3 HB3 GLN 64 - HE21 GLN 371 far 0 97 0 - 9.8-14.7 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 9 assignments used, quality = 0.96: QB GLN 71 + HE22 GLN 71 OK 95 97 98 100 1.8-4.1 3.9=100 QB GLU 67 + HE22 GLN 71 OK 27 98 35 79 3.0-6.0 2.5/2467=40, ~2469=35, 2463/281=32, 279/1.7=21 QB GLN 71 - HE22 GLN 371 far 0 97 0 - 4.5-13.0 HG3 PRO 40 - HE22 GLN 371 far 0 83 0 - 5.2-11.1 QB GLU 67 - HE22 GLN 371 far 0 98 0 - 5.7-11.5 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.7-10.1 QG GLU 90 - HE22 GLN 371 far 0 98 0 - 9.0-15.8 QB GLU 85 - HE22 GLN 71 far 0 99 0 - 9.5-14.8 HG3 PRO 40 - HE22 GLN 71 far 0 83 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 7 assignments used, quality = 0.74: QD2 LEU 68 + HE22 GLN 71 OK 74 100 83 90 1.7-4.1 282/1.7=71, 2451/2467=37, 2507/3.5=36, 2463/280=10 QD2 LEU 68 - HE22 GLN 371 far 0 100 0 - 6.2-12.6 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 6.6-9.6 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 6.9-10.5 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.6-12.5 Violated in 7 structures by 0.23 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 8 assignments used, quality = 0.87: QD2 LEU 68 + HE21 GLN 71 OK 87 100 90 97 2.0-4.5 281/1.7=88, 2451/2469=46, 2507/3.5=41, 2463/279=15 QD2 LEU 68 - HE21 GLN 371 far 0 100 0 - 6.0-11.6 QD2 LEU 87 - HE21 GLN 371 far 0 60 0 - 6.3-8.3 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 6.7-9.8 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 8.9-11.9 HG LEU 65 - HE21 GLN 371 far 0 99 0 - 9.7-14.2 Violated in 4 structures by 0.11 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 7 assignments used, quality = 0.60: QD1 LEU 73 + H TRP 72 OK 42 85 50 100 2.9-5.4 1928/315=71, 2.1/1341=69, 2.1/1935=56, 5.0/291=55...(12) ?HB3 LEU 73 + H TRP 72 OK 31 42 100 73 3.3-4.0 210/5.7=30, 755/315=18, 237/1853=14, 1777/1341=13...(9) QD1 LEU 73 - H TRP 372 far 6 85 8 - 4.5-7.9 HB3 ARG 44 - H TRP 72 far 0 100 0 - 5.3-8.0 HB3 ARG 44 - H TRP 372 far 0 100 0 - 8.3-10.6 QD2 LEU 62 - H ARG 403 far 0 85 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.50 A increased from 4.86 A): 2 out of 4 assignments used, quality = 0.71: QD2 LEU 96 + H ILE 100 OK 64 98 65 100 2.7-6.3 2.1/234=90, 3465/4.0=89, 3472/3488=84, 1141/454=70...(18) QD2 LEU 96 + H ARG 103 OK 22 100 23 96 4.8-7.2 3592/3583=67, 1752/3522=62, 1141/8.0=27, 4060/7.4=27...(7) QD2 LEU 96 - H ILE 400 far 0 98 0 - 6.7-8.8 QD2 LEU 96 - H ARG 403 far 0 100 0 - 8.6-11.1 Violated in 10 structures by 0.12 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 5.04 A increased from 4.03 A): 1 out of 12 assignments used, quality = 0.92: HG2 ARG 70 + H GLN 71 OK 92 95 98 100 1.8-4.7 5.0=100 QB LEU 84 - H GLN 71 poor 20 100 20 - 4.4-6.0 QD LYS 80 - H GLN 71 far 5 90 5 - 4.1-9.1 ?HB3 LEU 73 - H GLN 371 far 1 28 5 - 4.7-7.5 ?HB3 LEU 73 - H GLN 71 far 1 28 5 - 5.0-5.8 HG2 ARG 70 - H GLN 371 far 0 95 0 - 6.1-8.9 QB LEU 84 - H GLN 371 far 0 100 0 - 6.5-9.8 QE MET 83 - H GLN 71 far 0 90 0 - 7.1-8.0 QB ARG 48 - H GLN 371 far 0 71 0 - 8.4-11.4 QE MET 83 - H GLN 371 far 0 90 0 - 8.5-11.6 HB2 LEU 45 - H GLN 71 far 0 100 0 - 8.5-11.6 HB2 LEU 45 - H GLN 371 far 0 100 0 - 10.0-12.7 Violated in 2 structures by 0.01 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 + H GLN 371 far 0 85 0 - 4.8-7.3 QG ARG 74 + H GLN 71 far 0 93 0 - 4.9-6.8 QG ARG 66 + H GLN 71 far 0 85 0 - 6.2-8.1 QG ARG 74 + H GLN 371 far 0 93 0 - 7.4-12.6 QB ALA 63 + H GLN 371 far 0 76 0 - 7.8-10.8 Violated in 20 structures by 0.77 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 - 6.2-19.7 HA GLU 113 + H GLY 128 far 0 83 0 - 8.0-24.1 Violated in 20 structures by 8.42 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.70: H ARG 74 + H LEU 73 OK 70 100 70 100 1.5-2.3 290=100, 997/4.0=37, 313/2707=32, 2610/319=31...(11) H ARG 74 - H LEU 373 far 0 100 0 - 7.4-10.3 Violated in 13 structures by 0.36 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.70: H LEU 73 + H ARG 74 OK 70 100 70 100 1.5-2.3 289=98, 4.0/997=37, 2707/313=31, 319/2610=30...(11) H ARG 70 - H ARG 74 far 0 60 0 - 4.7-6.4 H GLU 41 - H ARG 74 far 0 63 0 - 6.9-10.2 H ARG 70 - H ARG 374 far 0 60 0 - 7.4-9.6 H LEU 73 - H ARG 374 far 0 100 0 - 7.4-10.3 Violated in 14 structures by 0.37 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.68: H TRP 72 + H ARG 74 OK 68 100 70 98 2.4-3.8 315/290=58, 1853/3.6=42, 1341/5.0=32, 1935/5.4=27...(13) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 4.8-7.8 HZ2 TRP 72 - H ARG 374 far 0 93 0 - 7.2-9.9 H TRP 72 - H ARG 374 far 0 100 0 - 8.5-10.9 QE PHE 47 - H ARG 74 far 0 87 0 - 10.0-12.1 Violated in 12 structures by 0.61 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.57: H GLU 76 + H ARG 74 OK 57 100 58 99 2.8-3.9 305=77, 311/994=65, 310/313=64, 2719/6.1=35...(7) H GLU 76 - H ARG 374 far 0 100 0 - 6.3-11.9 Violated in 17 structures by 1.12 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 1.9-2.4 295=100, 1025/1018=33, 4.3/1737=29, 4.3/2763=25...(10) H LEU 84 - H VAL 77 far 0 68 0 - 6.9-8.8 H ARG 78 - H VAL 377 far 0 100 0 - 7.5-12.5 H LEU 84 - H VAL 377 far 0 68 0 - 8.3-13.0 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 = 0.89: H GLU 76 + H VAL 77 OK 89 100 93 96 1.9-2.7 307=77, 1007/2763=26, 296/295=26, 1005/5.0=21...(10) H GLU 76 - H VAL 377 far 0 100 0 - 5.5-11.8 Violated in 4 structures by 0.06 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 1.9-2.4 293=86, 1018/1025=30, 1737/1738=29, 2763/4.3=22...(10) H VAL 77 - H ARG 378 far 0 100 0 - 7.5-12.5 Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 5.00 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.92: H GLU 76 + H ARG 78 OK 92 100 93 100 3.3-4.6 306=96, 294/295=95, 3.0/300=60, 1007/4.3=57...(11) H GLU 76 - H ARG 378 far 2 100 3 - 5.0-12.5 Violated in 6 structures by 0.08 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 2.4-4.2 4.6=100 H SER 79 - H ARG 378 far 0 98 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.4-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 5.43 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.95: HA GLU 76 + H ARG 78 OK 95 95 100 100 2.9-5.4 3.6/295=96, 3.0/296=77, 5.7/1738=53, 6.0/1024=50...(9) HA GLU 76 - H ARG 378 far 0 95 0 - 6.0-14.2 HA LEU 86 - H ARG 78 far 0 97 0 - 9.9-14.3 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 5 assignments used, quality = 0.00: HD2 PRO 75 + H ARG 78 far 7 100 8 - 4.9-5.8 HB3 SER 79 + H ARG 78 far 5 100 5 - 5.0-6.9 HD2 PRO 75 + H ARG 378 far 0 100 0 - 5.9-10.1 HA GLN 71 + H ARG 78 far 0 90 0 - 6.7-9.1 HB3 SER 79 + H ARG 378 far 0 100 0 - 9.5-15.4 Violated in 16 structures by 0.50 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 - 5.7-10.3 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 2.5-3.3 3.6=100 HA GLU 76 - H VAL 377 far 0 99 0 - 4.9-13.6 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.50 A increased from 5.12 A): 1 out of 5 assignments used, quality = 0.88: HD2 PRO 75 + H VAL 77 OK 88 100 90 99 3.2-5.5 310/294=81, 1735/1737=74, 2.2/3286=47, 8.3=29 HA GLN 71 - H VAL 77 far 0 90 0 - 5.7-8.4 HD2 PRO 75 - H VAL 377 far 0 100 0 - 6.0-8.9 HB3 SER 79 - H VAL 77 far 0 100 0 - 6.5-8.7 HA GLN 71 - H VAL 377 far 0 90 0 - 8.6-13.4 Violated in 5 structures by 0.10 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.60: H ARG 74 + H GLU 76 OK 60 100 60 100 2.8-3.9 292=100, 994/311=74, 313/310=73, 6.1/2719=42...(7) H ARG 74 - H GLU 376 far 0 100 0 - 6.3-11.9 Violated in 16 structures by 0.77 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 5.06 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.92: H ARG 78 + H GLU 76 OK 92 100 93 100 3.3-4.6 296=100, 295/294=95, 300/3.0=61, 4.3/1007=58...(11) H ARG 78 - H GLU 376 far 2 100 3 - 5.0-12.5 H LEU 84 - H GLU 376 far 0 87 0 - 6.5-13.8 H LEU 84 - H GLU 76 far 0 87 0 - 7.2-9.7 Violated in 5 structures by 0.06 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.95: H VAL 77 + H GLU 76 OK 95 100 95 100 1.9-2.7 294=100, 2763/1007=32, 295/296=32, 5.0/1005=26...(10) H VAL 77 - H GLU 376 far 0 100 0 - 5.5-11.8 Violated in 2 structures by 0.02 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 3.1-3.6 3.5=100 HA PRO 75 - H GLU 376 far 0 92 0 - 7.1-11.2 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 2.8-2.9 3.0=100 HA GLU 76 - H GLU 376 far 0 100 0 - 5.8-12.7 HA3 GLY 39 - H GLU 76 far 0 90 0 - 8.7-13.0 HA GLU 67 - H GLU 76 far 0 89 0 - 9.5-12.6 HA GLU 67 - H GLU 376 far 0 89 0 - 9.8-13.7 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 = 0.92: HD2 PRO 75 + H GLU 76 OK 92 100 93 100 2.6-4.0 1.8/311=77, 2.2/2719=65, 313/292=49, 5.6=48...(11) HA GLN 71 - H GLU 76 far 6 73 8 - 3.3-6.4 HD2 PRO 75 - H GLU 376 far 0 100 0 - 6.9-9.6 HA GLN 71 - H GLU 376 far 0 73 0 - 7.5-12.5 HB3 SER 79 - H GLU 76 far 0 99 0 - 7.6-10.0 HB3 SER 79 - H GLU 376 far 0 99 0 - 7.7-17.7 Violated in 3 structures by 0.06 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 1 out of 5 assignments used, quality = 0.80: HD3 PRO 75 + H GLU 76 OK 80 83 98 99 2.6-3.9 1.8/310=79, 2.2/2719=66, 994/292=51, 5.6=50...(10) QD ARG 74 - H GLU 76 poor 20 100 20 - 3.7-6.2 QD ARG 74 - H GLU 376 far 2 100 3 - 4.1-13.9 HD3 PRO 75 - H GLU 376 far 0 83 0 - 7.3-10.4 HD2 ARG 44 - H GLU 76 far 0 92 0 - 8.6-14.0 Violated in 2 structures by 0.01 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 1.2-3.5 1.8/994=72, 2706=63, 2684/3.9=39, 2.2/995=32...(15) HA GLN 71 - H ARG 74 far 0 90 0 - 3.7-5.3 HD2 PRO 75 - H ARG 374 far 0 100 0 - 5.3-9.2 HB3 SER 79 - H ARG 74 far 0 100 0 - 6.3-9.3 HA GLN 71 - H ARG 374 far 0 90 0 - 7.2-11.3 Violated in 18 structures by 0.60 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 4.32 A increased from 3.84 A): 1 out of 2 assignments used, quality = 0.82: HA ARG 70 + H ARG 74 OK 82 100 83 100 2.0-4.1 2610=100, 319/290=53, 2688/2704=42, 214/2606=38...(12) HA ARG 70 - H ARG 374 far 0 100 0 - 7.4-9.0 Violated in 7 structures by 0.19 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.83: H TRP 72 + H LEU 73 OK 83 97 95 90 1.5-2.4 226=42, 228/4.6=28, 291/290=25, 3.9/751=20...(11) H TRP 72 - H LEU 373 far 0 97 0 - 7.5-9.7 Violated in 4 structures by 0.02 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 far 6 63 10 - 3.3-6.5 HD1 TRP 72 + H LEU 373 far 0 63 0 - 5.9-10.9 Violated in 16 structures by 1.33 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 2.8-3.2 3.6=100 HA TRP 72 - H LEU 373 far 0 100 0 - 7.1-12.3 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 = 0.82: HA ARG 70 + H LEU 73 OK 82 98 90 93 2.4-3.6 2610/290=60, 2688/2703=33, 5.3/751=31, 1904/753=28...(8) HA ARG 70 - H LEU 373 far 0 98 0 - 6.5-7.9 Violated in 4 structures by 0.11 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 poor 19 97 20 - 3.4-5.3 H MET 83 + H SER 379 far 0 97 0 - 8.6-13.5 Violated in 14 structures by 0.38 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.81: H ARG 78 + H SER 79 OK 81 83 98 100 2.4-4.2 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 - 7.6-10.1 H ARG 78 - H SER 379 far 0 83 0 - 9.7-14.3 Violated in 4 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 5 97 5 - 3.7-6.7 H GLU 85 + H SER 79 far 0 96 0 - 6.6-9.0 H GLN 82 + H SER 379 far 0 97 0 - 7.6-14.6 H GLU 85 + H SER 379 far 0 96 0 - 9.5-14.2 Violated in 20 structures by 1.42 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 4.3-4.6 4.6=100 H LYS 80 - H SER 379 far 0 97 0 - 7.4-12.0 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 - 8.8-11.3 Violated in 20 structures by 4.81 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=33, 332/4.6=30, 6.4/328=19...(11) HD2 PRO 75 - H SER 79 far 0 95 0 - 5.8-8.4 HD2 PRO 75 - H SER 379 far 0 95 0 - 7.5-13.6 HA GLN 71 - H SER 79 far 0 99 0 - 8.6-11.5 HB3 SER 79 - H SER 379 far 0 97 0 - 9.7-15.5 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 2.6-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 68 100 70 97 2.4-3.7 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=13...(11) HA VAL 77 - H SER 79 far 0 89 0 - 5.7-7.0 HA VAL 77 - H SER 379 far 0 89 0 - 8.7-12.6 HB2 SER 79 - H SER 379 far 0 100 0 - 8.9-15.8 HA SER 79 - H SER 379 far 0 100 0 - 9.4-13.5 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 = 0.66: HA ARG 78 + H SER 79 OK 66 68 98 99 2.7-3.5 3.6=90, 3.0/1035=51, 2.9/321=40, 3.8/2830=30...(10) Violated in 3 structures by 0.01 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.0-3.2 334=100, 1049/4.0=67, 1048/4.0=64, 346/4.5=48...(15) H GLU 81 - H LYS 380 far 0 100 0 - 9.2-15.2 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 2.6-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 68 100 70 97 2.4-3.7 3.7=78, 1.8/326=64, 6.4/328=15, 331/4.6=13...(11) HA VAL 77 - H SER 79 far 0 89 0 - 5.7-7.0 HA VAL 77 - H SER 379 far 0 89 0 - 8.7-12.6 HB2 SER 79 - H SER 379 far 0 100 0 - 8.9-15.8 HA SER 79 - H SER 379 far 0 100 0 - 9.4-13.5 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 2.1-2.9 3.6=100 HB2 SER 79 + H LYS 80 OK 89 100 93 97 1.6-3.2 4.5=71, 1.8/332=67, 344/334=24, 327/4.6=19...(9) HA VAL 77 - H LYS 380 far 0 89 0 - 5.6-12.3 HA VAL 77 - H LYS 80 far 0 89 0 - 8.0-10.0 HB2 SER 79 - H LYS 380 far 0 100 0 - 9.3-14.9 HA SER 79 - H LYS 380 far 0 100 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.0-3.3 4.5=89, 326/4.6=50, 1.8/331=40, 346/334=40...(6) HD2 PRO 75 - H LYS 80 far 2 100 3 - 4.5-8.5 HA GLN 71 - H LYS 80 far 0 90 0 - 7.5-10.8 HB3 SER 79 - H LYS 380 far 0 100 0 - 8.3-13.9 Violated in 1 structures by 0.00 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 2.7-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.7-9.3 HA LEU 84 - H LYS 380 far 0 78 0 - 8.6-11.6 HA ARG 66 - H LYS 80 far 0 92 0 - 8.8-13.3 HA LYS 80 - H LYS 380 far 0 100 0 - 9.6-13.8 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 2.0-3.2 329=69, 4.0/1049=54, 4.0/1048=52, 4.5/346=37...(15) H LYS 80 - H GLU 381 far 0 100 0 - 9.2-15.2 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 99 1.8-2.8 339=82, 4.6/1050=33, 1058/2913=31, 1062/4.0=30...(15) H GLU 85 - H GLU 81 far 0 96 0 - 4.7-5.9 H GLU 85 - H GLU 381 far 0 96 0 - 7.6-10.6 H GLN 82 - H GLU 381 far 0 97 0 - 8.4-12.9 HE21 GLN 71 - H GLU 81 far 0 100 0 - 8.8-13.0 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 = 0.76: H MET 83 + H GLU 81 OK 76 95 80 100 3.2-4.5 350=75, 338/335=73, 2918/3.0=59, 2903/3.6=48...(11) H MET 83 - H GLU 381 far 0 95 0 - 6.9-10.4 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 = 0.70: H LEU 84 + H GLU 81 OK 70 97 73 100 4.5-5.9 2917/3.0=89, 353/336=75, 1080/1046=65, 2904/3.6=52 H ARG 78 - H GLU 381 far 0 97 0 - 6.3-13.4 H ARG 78 - H GLU 81 far 0 97 0 - 7.0-8.8 H LEU 84 - H GLU 381 far 0 97 0 - 7.4-10.0 Violated in 2 structures by 0.02 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.95: H MET 83 + H GLN 82 OK 95 99 100 96 1.8-2.9 347=68, 4.3/1056=35, 336/335=32, 2918/3.6=28...(13) H MET 83 - H GLN 382 far 0 99 0 - 7.2-11.7 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 1.8-2.8 335=93, 1050/4.6=36, 2913/1058=35, 4.0/1062=34...(15) H GLU 81 - H GLN 382 far 0 97 0 - 8.4-12.9 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 5 93 5 - 3.7-6.7 H SER 79 + H GLN 382 far 0 93 0 - 7.6-14.6 Violated in 20 structures by 1.61 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 2.7-2.9 3.0=100 HA GLN 82 - H GLN 382 far 0 96 0 - 7.8-13.3 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 6 assignments used, quality = 0.82: HB2 SER 79 + H GLN 82 OK 75 100 100 75 1.7-4.1 344/335=32, 3034/5.0=28, 7.3/1060=22, 6.2/2905=22...(6) HA SER 79 + H GLN 82 OK 28 100 35 81 4.0-5.4 2877/1054=35, 4.8/2905=29, 6.9/339=27, 6.5/1060=27...(6) HA VAL 77 - H GLN 382 far 0 89 0 - 7.9-15.2 HB2 SER 79 - H GLN 382 far 0 100 0 - 7.9-16.2 HA VAL 77 - H GLN 82 far 0 89 0 - 9.3-12.2 HA SER 79 - H GLN 382 far 0 100 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 4.82 A increased from 3.85 A): 2 out of 5 assignments used, quality = 0.94: HB2 SER 79 + H GLU 81 OK 87 100 88 100 2.7-5.5 1.8/346=85, 4.5/334=58, 342/335=46, 3034/4.9=33...(10) HA SER 79 + H GLU 81 OK 52 100 53 100 3.9-5.4 3.6/334=71, 3.0/346=70, 2877/2894=43, 6.5/1049=37...(12) HA VAL 77 - H GLU 381 far 0 89 0 - 5.7-14.0 HB2 SER 79 - H GLU 381 far 0 100 0 - 7.1-15.3 HA SER 79 - H GLU 381 far 0 100 0 - 8.3-15.2 Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLU 81 - H GLU 381 far 0 100 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.57 A increased from 4.06 A): 1 out of 6 assignments used, quality = 0.75: HB3 SER 79 + H GLU 81 OK 75 89 88 97 2.8-4.5 2846=53, 4.5/334=52, 1.8/344=45, 7.3/1049=25...(9) HA GLN 82 - H GLU 81 poor 18 65 28 - 4.3-5.3 HD2 PRO 75 - H GLU 81 far 2 83 3 - 4.5-9.1 HB3 SER 79 - H GLU 381 far 0 89 0 - 6.5-13.5 HA GLN 71 - H GLU 81 far 0 100 0 - 7.2-11.1 HA GLN 82 - H GLU 381 far 0 65 0 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 4 assignments used, quality = 0.94: H GLN 82 + H MET 83 OK 91 97 100 94 1.8-2.9 338=74, 1056/4.3=27, 335/336=26, 3.6/2918=21...(12) H GLU 85 + H MET 83 OK 37 96 45 87 3.0-4.0 355/348=43, 385/3.6=35, 356=30, 5.2/1074=19...(8) H GLU 85 - H MET 383 far 0 96 0 - 6.9-11.0 H GLN 82 - H MET 383 far 0 97 0 - 7.2-11.7 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 1.9-2.9 353=85, 1078/3.8=32, 3025/1074=31, 2985/3.8=28...(16) H ARG 78 - H MET 83 far 0 68 0 - 5.2-7.8 H LEU 84 - H MET 383 far 0 100 0 - 6.3-10.1 H ARG 78 - H MET 383 far 0 68 0 - 8.2-13.9 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 4 assignments used, quality = 0.64: H SER 79 + H MET 83 OK 64 98 78 84 3.4-5.3 1034/1070=59, 6.2/2903=40, 7.4/350=34 H SER 79 - H MET 383 far 0 98 0 - 8.6-13.5 H LEU 89 - H MET 83 far 0 73 0 - 9.6-12.4 H LEU 89 - H MET 383 far 0 73 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 5.08 A increased from 4.52 A): 1 out of 2 assignments used, quality = 0.95: H GLU 81 + H MET 83 OK 95 100 95 100 3.2-4.5 336=94, 335/338=82, 3.0/2918=61, 3.6/2903=54...(11) H GLU 81 - H MET 383 far 0 100 0 - 6.9-10.4 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 2.8-2.9 3.0=100 HA MET 83 - H MET 383 far 0 99 0 - 5.5-9.4 HD3 PRO 40 - H MET 83 far 0 63 0 - 8.8-18.0 Violated in 0 structures by 0.00 A. Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 1 out of 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 - 7.3-13.6 HA GLN 71 - H MET 83 far 0 76 0 - 8.4-12.3 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 1.9-2.9 348=94, 3.8/1078=35, 3.8/2985=32, 356/354=32...(16) H MET 83 - H LEU 384 far 0 95 0 - 6.3-10.1 Violated in 0 structures by 0.00 A. Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 1 out of 5 assignments used, quality = 0.97: H GLU 85 + H LEU 84 OK 97 100 98 99 2.0-3.1 355=90, 1087/1079=45, 3024/1080=29, 360/361=28...(13) H GLN 82 - H LEU 84 far 0 68 0 - 3.5-5.4 H GLU 85 - H LEU 384 far 0 100 0 - 6.1-9.1 H GLN 82 - H LEU 384 far 0 68 0 - 7.9-11.3 HE21 GLN 71 - H LEU 84 far 0 96 0 - 9.4-12.2 Violated in 1 structures by 0.01 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.0-3.1 354=100, 1079/1087=48, 3025/3024=31, 353/356=30...(14) H LEU 84 - H GLU 385 far 0 100 0 - 6.1-9.1 H ARG 78 - H GLU 85 far 0 68 0 - 7.4-10.2 Violated in 1 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.0-4.0 353/354=82, 3.6/385=73, 3014/3012=49, 1074/3024=46...(12) H MET 83 - H GLU 385 far 0 95 0 - 6.9-11.0 Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.89: H LEU 87 + H GLU 85 OK 89 100 90 99 3.2-4.6 363/360=75, 3017/3.6=56, 3011/3012=41, 4.6/1088=30...(11) H LEU 87 - H GLU 385 far 0 100 0 - 5.6-7.8 Violated in 1 structures by 0.01 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 1.8-2.9 360=91, 363/357=33, 383/3.6=33, 361/354=32...(17) H LEU 86 - H GLU 385 far 0 95 0 - 5.7-7.2 HZ PHE 47 - H GLU 85 far 0 76 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 1.9-2.5 363=94, 1105/3077=33, 357/360=28, 4.6/1096=28...(17) H LEU 87 - H LEU 386 far 0 100 0 - 5.9-8.3 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 5 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 1.8-2.9 358=94, 3.6/383=36, 354/361=35, 357/363=35...(17) H GLN 82 - H LEU 86 far 0 68 0 - 5.7-7.5 H GLU 85 - H LEU 386 far 0 100 0 - 5.7-7.2 H GLN 82 - H LEU 386 far 0 68 0 - 7.8-10.9 H ALA 42 - H LEU 86 far 0 100 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 3 assignments used, quality = 0.97: H LEU 84 + H LEU 86 OK 97 100 98 100 3.8-4.6 354/360=79, 3.0/383=69, 3.6/382=53, 1079/3009=44...(10) H LEU 84 - H LEU 386 far 0 100 0 - 6.1-7.7 H ARG 78 - H LEU 86 far 0 85 0 - 7.7-11.5 Violated in 3 structures by 0.01 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 5.50 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + H LEU 86 OK 92 100 93 100 3.8-4.9 369/359=93, 3.6/377=70, 370=69, 4.2/3103=58...(17) H VAL 88 - H LEU 386 poor 17 100 25 67 5.0-9.0 3015/3009=17, 5.0/1097=15, 3093/7.2=14, 370=13...(9) Violated in 5 structures by 0.03 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 1.9-2.5 359=100, 3077/1105=35, 360/357=30, 1096/4.6=29...(17) H LEU 86 - H LEU 387 far 0 100 0 - 5.9-8.3 HZ PHE 47 - H LEU 87 far 0 92 0 - 6.0-9.1 HZ PHE 47 - H LEU 387 far 0 92 0 - 7.2-10.8 HD1 TRP 72 - H LEU 87 far 0 87 0 - 8.3-10.7 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.90: H VAL 88 + H LEU 87 OK 90 96 95 100 2.1-3.4 369=88, 1119/4.0=35, 4.2/1110=34, 5.0/1104=28...(18) H VAL 88 - H LEU 387 far 2 96 3 - 3.2-7.0 Violated in 6 structures by 0.02 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.83: H LEU 89 + H VAL 88 OK 83 99 85 99 2.1-3.9 401=84, 4.1/1121=38, 1139/4.0=33, 412/405=29...(15) H LEU 89 - H VAL 388 far 10 99 10 - 2.5-7.1 H LEU 68 - H VAL 88 far 0 100 0 - 7.4-10.1 H LEU 68 - H VAL 388 far 0 100 0 - 7.9-9.9 Violated in 4 structures by 0.03 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 0 out of 5 assignments used, quality = 0.00: H LEU 89 + H LEU 87 far 7 99 8 - 3.9-6.4 H LEU 89 + H LEU 387 far 7 99 8 - 4.7-7.8 H LEU 68 + H LEU 387 far 0 100 0 - 8.6-11.5 H SER 79 + H LEU 87 far 0 71 0 - 8.8-11.3 H LEU 68 + H LEU 87 far 0 100 0 - 8.9-12.4 Violated in 11 structures by 0.18 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 5.20 A increased from 4.89 A): 1 out of 4 assignments used, quality = 0.95: H GLU 90 + H VAL 88 OK 95 100 95 100 3.8-5.0 405=100, 404/365=79, 8205/4.0=47, 4.6/1120=34...(10) H GLU 90 - H VAL 388 far 5 100 5 - 4.2-6.6 H ALA 63 - H VAL 388 far 0 90 0 - 7.2-9.5 H ALA 63 - H VAL 88 far 0 90 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 0 out of 5 assignments used, quality = 0.00: H GLN 91 + H VAL 388 far 13 85 15 - 4.4-7.7 H GLN 91 + H VAL 88 far 6 85 8 - 4.9-6.3 H GLU 85 + H VAL 88 far 0 65 0 - 5.5-6.8 H GLU 85 + H VAL 388 far 0 65 0 - 7.7-9.6 H ALA 42 + H VAL 88 far 0 73 0 - 9.7-15.1 Violated in 17 structures by 0.18 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.1-3.4 364=96, 4.0/1119=39, 1110/4.2=36, 1104/5.0=30...(18) H LEU 87 - H VAL 388 far 2 100 3 - 3.2-7.0 Violated in 2 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 5.50 A increased from 4.40 A): 2 out of 5 assignments used, quality = 0.94: H LEU 86 + H VAL 88 OK 92 100 93 100 3.8-4.9 359/369=93, 362=84, 377/3.6=70, 3103/4.2=58...(18) HZ PHE 47 + H VAL 88 OK 23 92 25 100 4.2-6.3 3153/3.0=95, ~3154=57, ~95=56, ~3154=54...(6) H LEU 86 - H VAL 388 poor 17 100 25 68 5.0-9.0 3009/3015=16, 362=15, 377/371=15, 1097/5.1=15...(9) HZ PHE 47 - H VAL 388 far 0 92 0 - 5.7-9.6 HD1 TRP 72 - H VAL 88 far 0 87 0 - 9.0-11.0 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 2.9-3.6 3.6=100 HA LEU 87 + H VAL 388 OK 35 100 50 70 2.2-4.4 847/5.1=17, 4.0/3093=17, 835/4.6=13, 350/4.6=11...(12) 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 5 assignments used, quality = 0.00: HA GLU 85 + H VAL 88 far 10 98 10 - 3.9-5.6 HA GLU 90 + H VAL 388 far 3 65 5 - 4.0-6.4 HA GLU 90 + H VAL 88 far 0 65 0 - 5.5-7.6 HA GLU 85 + H VAL 388 far 0 98 0 - 5.9-8.3 HA LEU 68 + H VAL 88 far 0 100 0 - 8.4-11.2 Violated in 19 structures by 0.85 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.9 3.0=100 HA VAL 88 - H VAL 388 far 0 99 0 - 4.3-7.4 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 0 100 0 - 4.4-6.7 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 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.0-3.6 3.6=100 HA LEU 86 - H LEU 387 far 0 100 0 - 5.1-9.9 HA GLU 67 - H LEU 387 far 0 71 0 - 7.0-10.4 HA GLU 67 - H LEU 87 far 0 71 0 - 7.7-12.1 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 - 4.7-5.8 HA VAL 88 + H LEU 387 far 0 92 0 - 5.2-9.8 Violated in 20 structures by 1.29 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.97: HA LEU 87 + H LEU 86 OK 97 99 98 100 4.4-4.9 2.9/359=95, 3.0/3103=62, 3.7/3099=56, 6.2=56...(15) HA LEU 87 - H LEU 386 far 0 99 0 - 5.7-8.2 HA GLU 41 - H LEU 86 far 0 76 0 - 7.2-12.4 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 2.9-2.9 3.0=100 HA LEU 86 - H LEU 386 far 0 100 0 - 6.2-9.1 HA GLU 67 - H LEU 86 far 0 89 0 - 8.6-13.0 HA GLU 67 - H LEU 386 far 0 89 0 - 8.7-12.3 HA3 GLY 39 - H LEU 86 far 0 90 0 - 9.9-18.1 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 3.3-3.5 3.6=100 HA GLU 85 - H LEU 386 far 5 93 5 - 3.4-7.1 HA ALA 63 - H LEU 386 far 0 93 0 - 8.2-12.2 HA ALA 63 - H LEU 86 far 0 93 0 - 9.4-14.1 HA2 GLY 39 - H LEU 86 far 0 71 0 - 9.5-17.5 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 8 assignments used, quality = 0.00: HA GLN 82 + H LEU 86 far 5 100 5 - 4.6-6.2 HA LEU 89 + H LEU 386 far 0 83 0 - 6.6-10.8 HA LEU 89 + H LEU 86 far 0 83 0 - 7.4-9.0 HA GLN 82 + H LEU 386 far 0 100 0 - 7.9-11.5 HA GLN 91 + H LEU 386 far 0 93 0 - 8.1-13.7 HA PRO 112 + H LEU 386 far 0 73 0 - 8.5-12.7 HA PRO 112 + H LEU 86 far 0 73 0 - 9.7-12.4 HA GLN 91 + H LEU 86 far 0 93 0 - 9.9-12.3 Violated in 18 structures by 0.50 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 4.95 A increased from 3.96 A): 1 out of 3 assignments used, quality = 0.87: HA MET 83 + H LEU 86 OK 87 99 88 100 3.5-4.9 3062/3080=72, 2975/1098=71, 3.6/361=66, 1784/1101=57...(9) HA MET 83 - H LEU 386 far 0 99 0 - 5.9-11.0 HD3 PRO 40 - H LEU 86 far 0 63 0 - 8.2-16.8 Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 11 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 2.9-3.4 3.6/360=68, 3.0/361=59, 3016=56, 3017/363=45...(19) HA ARG 66 - H LEU 86 far 0 78 0 - 5.1-9.6 HA LEU 84 - H LEU 386 far 0 92 0 - 5.5-7.3 HA ARG 66 - H LEU 386 far 0 78 0 - 5.8-8.9 HD3 PRO 112 - H LEU 386 far 0 63 0 - 6.3-10.0 HA LYS 80 - H LEU 86 far 0 96 0 - 6.3-9.8 HA LYS 80 - H LEU 386 far 0 96 0 - 6.8-11.8 HD3 PRO 112 - H LEU 86 far 0 63 0 - 7.1-10.0 HA LEU 62 - H LEU 86 far 0 100 0 - 8.3-12.5 HA GLU 113 - H LEU 386 far 0 83 0 - 8.8-14.1 HA LEU 45 - H LEU 86 far 0 92 0 - 9.9-14.0 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 4 assignments used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.6-2.8 3.0=100 HA GLU 85 - H GLU 385 far 0 99 0 - 4.6-9.8 HA ALA 63 - H GLU 85 far 0 78 0 - 8.8-13.7 HA ALA 63 - H GLU 385 far 0 78 0 - 9.5-13.1 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 15 96 23 70 3.3-5.3 3.6/356=37, 2930=18, 6.7/354=17, 8.0/1087=10...(8) HA GLN 82 - H GLU 385 far 0 96 0 - 7.6-12.4 HA LEU 89 - H GLU 85 far 0 100 0 - 8.1-10.0 HA LEU 89 - H GLU 385 far 0 100 0 - 8.9-13.2 HA GLN 91 - H GLU 385 far 0 60 0 - 9.3-15.5 HA LEU 65 - H GLU 85 far 0 76 0 - 9.5-13.9 Violated in 17 structures by 0.46 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 2.8-3.5 3.6=100 HA LYS 80 - H GLU 85 far 2 96 3 - 3.8-8.1 HA ARG 66 - H GLU 85 far 0 78 0 - 5.2-9.5 HA LEU 84 - H GLU 385 far 0 92 0 - 5.7-7.6 HD3 PRO 112 - H GLU 385 far 0 63 0 - 7.0-12.8 HA LYS 80 - H GLU 385 far 0 96 0 - 7.1-11.6 HA ARG 66 - H GLU 385 far 0 78 0 - 7.2-10.1 HD3 PRO 112 - H GLU 85 far 0 63 0 - 8.6-11.5 HA LEU 62 - H GLU 85 far 0 100 0 - 9.2-13.1 HA GLU 113 - H GLU 385 far 0 83 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 1 out of 7 assignments used, quality = 0.92: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.6-2.9 3.0=100 HA LYS 80 - H LEU 84 far 12 96 13 - 2.2-6.0 HA LEU 84 - H LEU 384 far 0 92 0 - 5.5-6.9 HA LYS 80 - H LEU 384 far 0 96 0 - 6.1-9.9 HA ARG 66 - H LEU 84 far 0 78 0 - 6.2-9.6 HA ARG 66 - H LEU 384 far 0 78 0 - 7.2-10.3 HD3 PRO 112 - H LEU 384 far 0 63 0 - 9.2-14.4 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 5 assignments used, quality = 0.40: H GLN 64 + HE22 GLN 64 OK 40 99 40 100 2.9-6.0 907/3.5=92, 188/1.7=87, 2351/3.5=85, 909/4.6=81...(12) H GLN 64 - HE22 GLN 364 far 10 99 10 - 4.7-11.5 H LEU 62 - HE22 GLN 64 far 7 100 8 - 4.6-8.7 H LEU 62 - HE22 GLN 364 far 0 100 0 - 6.0-11.6 H LEU 93 - HE22 GLN 364 far 0 97 0 - 9.3-14.3 Violated in 17 structures by 0.38 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 0 out of 10 assignments used, quality = 0.00: HA GLU 60 + H ALA 63 far 0 97 0 - 3.6-5.1 HA GLU 60 + H ALA 363 far 0 97 0 - 3.9-9.2 HA ALA 117 + H ALA 363 far 0 99 0 - 5.1-16.4 HA2 GLY 57 + H ALA 63 far 0 68 0 - 7.1-9.8 HA ALA 117 + H ALA 63 far 0 99 0 - 7.8-15.2 HA THR 56 + H ALA 63 far 0 85 0 - 8.0-12.5 HA2 GLY 57 + H ALA 363 far 0 68 0 - 8.1-12.2 HA GLU 67 + H ALA 63 far 0 78 0 - 8.3-9.8 HA THR 56 + H ALA 363 far 0 85 0 - 9.1-14.8 HA GLU 67 + H ALA 363 far 0 78 0 - 9.6-11.3 Violated in 20 structures by 0.84 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 - 4.6-5.2 HA ALA 63 - H ALA 363 far 0 100 0 - 5.1-7.6 HA GLU 114 - H ALA 363 far 0 92 0 - 5.7-17.2 HA GLN 64 - H ALA 363 far 0 87 0 - 6.6-9.1 HA TYR 52 - H ALA 363 far 0 100 0 - 7.2-10.2 HD2 PRO 58 - H ALA 63 far 0 97 0 - 7.4-10.4 HA TYR 52 - H ALA 63 far 0 100 0 - 8.3-10.9 HA GLU 85 - H ALA 63 far 0 60 0 - 8.4-13.3 HD2 PRO 58 - H ALA 363 far 0 97 0 - 9.3-11.9 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 12 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.1-3.5 3.6=100 HA GLU 113 - H ALA 363 poor 14 83 28 62 2.9-13.1 8156/4.8=32, 3.9/896=21, 1696/2.9=10, 3837/4.8=9...(7) HA LEU 62 - H ALA 363 far 12 100 13 - 2.2-6.5 HA GLU 113 - H ALA 63 far 0 83 0 - 5.9-10.9 HA ARG 66 - H ALA 363 far 0 78 0 - 6.4-9.6 HA ARG 66 - H ALA 63 far 0 78 0 - 7.3-9.0 HD3 PRO 112 - H ALA 363 far 0 63 0 - 8.2-13.2 HA3 GLY 94 - H ALA 363 far 0 97 0 - 8.2-12.1 HA2 GLY 94 - H ALA 363 far 0 81 0 - 8.6-12.7 HA LEU 93 - H ALA 363 far 0 68 0 - 9.0-10.4 HD3 PRO 112 - H ALA 63 far 0 63 0 - 9.5-12.0 HA LEU 93 - H ALA 63 far 0 68 0 - 9.7-11.9 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 5 assignments used, quality = 0.00: HA ALA 117 + H GLN 364 far 0 73 0 - 6.7-18.0 HA THR 56 + H GLN 64 far 0 96 0 - 8.2-13.3 HA THR 56 + H GLN 364 far 0 96 0 - 9.0-14.6 HB THR 56 + H GLN 364 far 0 71 0 - 9.4-14.5 HB THR 56 + H GLN 64 far 0 71 0 - 9.5-11.4 Violated in 20 structures by 4.13 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 9 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 far 0 73 0 - 3.2-3.5 HA ALA 63 - H GLN 364 far 0 73 0 - 3.8-7.6 HA GLN 64 - H GLN 364 far 0 100 0 - 5.1-10.0 HA PHE 50 - H GLN 364 far 0 90 0 - 5.5-8.1 HA PHE 50 - H GLN 64 far 0 90 0 - 6.0-9.2 HA TYR 52 - H GLN 364 far 0 73 0 - 7.2-10.0 HA TYR 52 - H GLN 64 far 0 73 0 - 8.5-10.8 HD2 PRO 112 - H GLN 364 far 0 99 0 - 8.8-15.4 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A): 1 out of 4 assignments used, quality = 0.40: HA GLN 64 + HE22 GLN 64 OK 40 95 43 99 4.8-6.2 5.5=99 HA PHE 50 - HE22 GLN 64 far 17 99 18 - 2.9-9.5 HA GLN 64 - HE22 GLN 364 far 7 95 8 - 4.9-13.0 HA PHE 50 - HE22 GLN 364 lone 1 99 38 2 2.8-7.8 396/1.7=1 Violated in 14 structures by 0.27 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 8 assignments used, quality = 0.89: HA GLN 64 + HE21 GLN 64 OK 89 100 90 99 4.1-6.1 5.5=99 HA PHE 50 - HE21 GLN 64 far 11 90 13 - 4.1-10.1 HA GLN 64 - HE21 GLN 364 far 10 100 10 - 4.9-13.4 HA TYR 52 - HE21 GLN 64 far 4 73 5 - 4.8-9.3 HA TYR 52 - HE21 GLN 364 far 2 73 3 - 3.3-10.1 HA ALA 63 - HE21 GLN 64 far 2 73 3 - 5.4-7.6 HA PHE 50 - HE21 GLN 364 lone 1 90 43 3 3.3-6.5 394/1.7=2 HA ALA 63 - HE21 GLN 364 far 0 73 0 - 6.1-12.4 Violated in 2 structures by 0.06 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 97 2.0-2.8 3.4/677=43, 4.6=38, 1961/4.3=29, 3.6/673=25...(18) Violated in 0 structures by 0.00 A. Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.72: H GLU 60 + H GLY 57 OK 72 98 75 98 4.5-6.1 865/827=71, 859/4.8=52, 2239/824=52, 2251/822=34...(6) H GLU 60 - H GLY 357 far 2 98 3 - 4.1-9.4 Violated in 5 structures by 0.06 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 7 assignments used, quality = 0.00: HE22 GLN 59 - H GLY 357 poor 19 96 33 60 2.8-11.4 ~845=25, 866/4.8=24, ~2128=9, ~2127=7...(8) HE22 GLN 59 - H GLY 57 far 0 96 0 - 6.1-11.0 QD PHE 92 - H GLY 357 far 0 90 0 - 7.3-10.6 HZ PHE 92 - H GLY 57 far 0 97 0 - 7.6-11.8 HZ PHE 92 - H GLY 357 far 0 97 0 - 8.1-11.5 QD PHE 92 - H GLY 57 far 0 90 0 - 8.7-11.6 H PHE 50 - H GLY 357 far 0 99 0 - 9.5-13.8 Violated in 7 structures by 0.80 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.78: QE TYR 52 + H GLY 57 OK 78 96 83 99 1.9-5.3 2183/821=63, 1769/827=51, 46/5.8=50, 48/4.8=37...(14) QE TYR 52 - H GLY 357 poor 16 96 25 67 1.8-5.8 48/4.8=27, 3423/3428=18, 2160/4.8=17, 2168/7.2=13...(7) Violated in 5 structures by 0.22 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.85 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.1-3.9 365=98, 1121/4.1=42, 405/412=33, 3160/4.5=33...(16) H VAL 88 - H LEU 389 far 10 100 10 - 2.5-7.1 Violated in 1 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.29: QE PHE 47 + H GLU 390 OK 29 99 33 90 3.5-9.7 3205/3.2=51, 98/4.6=46, 317/1148=28, 314/6.3=16...(9) QE PHE 47 - H GLU 90 far 0 99 0 - 4.9-7.1 H GLU 67 - H GLU 390 far 0 95 0 - 6.2-10.3 HZ2 TRP 72 - H GLU 90 far 0 97 0 - 6.2-9.2 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.4-10.6 HZ2 TRP 72 - H GLU 390 far 0 97 0 - 7.4-12.0 HH2 TRP 72 - H GLU 390 far 0 76 0 - 8.1-11.7 H GLU 67 - H GLU 90 far 0 95 0 - 9.1-12.1 Violated in 7 structures by 1.44 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.90: H GLN 91 + H GLU 90 OK 90 98 100 92 1.6-2.9 1157/3.3=54, 4.6=51, 413/406=24, 1159/8205=15...(11) H GLN 91 - H GLU 390 far 2 98 3 - 2.3-6.9 H ALA 115 - H GLU 390 far 0 83 0 - 7.8-12.5 H ALA 115 - H GLU 90 far 0 83 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.88 A increased from 3.65 A): 1 out of 7 assignments used, quality = 0.97: H LEU 89 + H GLU 90 OK 97 100 98 100 2.8-3.7 412=97, 3.9/1144=52, 1131/4.6=41, 3198/4.8=36...(14) H LEU 89 - H GLU 390 far 5 100 5 - 3.9-5.6 H LEU 68 - H GLU 390 far 0 100 0 - 6.8-13.0 H GLN 59 - H GLU 390 far 0 85 0 - 9.0-13.4 H ALA 116 - H GLU 390 far 0 100 0 - 9.0-11.5 H ALA 116 - H GLU 90 far 0 100 0 - 9.4-11.5 H LEU 68 - H GLU 90 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 5.04 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.87: H VAL 88 + H GLU 90 OK 87 100 88 100 3.8-5.0 367=91, 365/412=77, 4.0/8205=44, 1120/4.6=32...(10) H VAL 88 - H GLU 390 far 2 100 3 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.88: H PHE 92 + H GLU 90 OK 84 95 90 99 2.6-5.5 413/403=78, 6.4/1143=45, 2935/3.6=33, 3158/6.5=32...(14) H PHE 92 + H GLU 390 OK 25 95 30 87 2.4-8.7 1167/4.9=55, 2935/3.6=21, 1168/4.6=19, 1164/3.2=18...(13) Violated in 3 structures by 0.04 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 87 + H GLU 90 far 8 100 8 - 3.9-6.0 HA LEU 87 + H GLU 390 far 0 100 0 - 5.5-8.4 HA GLU 41 + H GLU 90 far 0 60 0 - 7.4-14.5 HA ALA 95 + H GLU 90 far 0 100 0 - 8.8-12.9 HA GLU 41 + H GLU 390 far 0 60 0 - 9.2-16.9 Violated in 18 structures by 1.43 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 86 + H GLU 90 poor 19 96 20 - 3.1-6.8 HA LEU 86 + H GLU 390 far 0 96 0 - 5.3-10.7 Violated in 16 structures by 1.25 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 5 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.4-2.9 2.9=100 HA GLU 90 - H GLU 390 poor 18 92 20 - 2.9-6.8 HA GLU 85 - H GLU 390 far 0 81 0 - 4.7-10.8 HA GLU 85 - H GLU 90 far 0 81 0 - 6.4-8.5 HA LEU 68 - H GLU 390 far 0 92 0 - 8.9-14.7 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 2.4-3.6 3.6=100 HA GLN 91 - H GLU 390 far 5 65 8 - 3.4-8.7 HA LEU 65 - H GLU 390 far 0 71 0 - 4.3-10.8 HA GLN 91 - H GLU 90 far 0 65 0 - 4.3-5.1 HA LEU 89 - H GLU 390 far 0 99 0 - 4.4-6.7 HA GLN 59 - H GLU 390 far 0 95 0 - 6.8-12.3 HA LEU 65 - H GLU 90 far 0 71 0 - 7.2-10.5 HA ALA 115 - H GLU 390 far 0 99 0 - 8.8-13.5 HA GLN 59 - H GLU 90 far 0 95 0 - 9.0-12.1 HA GLN 82 - H GLU 390 far 0 97 0 - 9.4-16.7 HA GLN 82 - H GLU 90 far 0 97 0 - 9.7-13.7 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 18 assignments used, quality = 0.00: HA LEU 62 - H GLU 390 poor 19 100 33 57 3.4-7.5 2292=22, 3.9/2311=19, 8202/8205=16, 3222/7.5=10...(7) HA ARG 66 - H GLU 390 far 8 81 10 - 4.7-7.5 HD3 PRO 112 - H GLU 390 poor 8 65 40 29 3.2-8.9 3758/4.6=12, 3754/4.6=10, 3753/5.2=10 HD3 PRO 112 - H GLU 90 far 5 65 8 - 4.8-7.7 HA LEU 62 - H GLU 90 far 0 100 0 - 5.3-9.4 HA ARG 66 - H GLU 90 far 0 81 0 - 6.6-9.1 HA LEU 45 - H GLU 390 far 0 90 0 - 6.7-14.7 HA LEU 93 - H GLU 90 far 0 65 0 - 6.9-9.1 HA LEU 84 - H GLU 90 far 0 90 0 - 7.1-10.1 HA LEU 45 - H GLU 90 far 0 90 0 - 7.4-11.2 HA3 GLY 94 - H GLU 90 far 0 98 0 - 7.5-10.6 HA GLU 113 - H GLU 390 far 0 85 0 - 7.6-11.9 HA2 GLY 94 - H GLU 390 far 0 78 0 - 7.7-12.0 HA LEU 84 - H GLU 390 far 0 90 0 - 8.0-11.4 HA LEU 93 - H GLU 390 far 0 65 0 - 8.1-11.2 HA2 GLY 94 - H GLU 90 far 0 78 0 - 8.6-10.0 HA3 GLY 94 - H GLU 390 far 0 98 0 - 9.0-11.6 HA GLU 113 - H GLU 90 far 0 85 0 - 9.4-12.0 Violated in 1 structures by 0.01 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 11 assignments used, quality = 0.87: H GLU 90 + H LEU 89 OK 87 97 90 99 2.8-3.7 404=84, 1144/3.9=46, 4.6/1131=37, 4.8/3198=32...(13) H GLU 90 - H LEU 389 far 0 97 0 - 3.9-5.6 H ALA 117 - H GLN 401 far 0 87 0 - 5.9-18.9 H ALA 63 - H LEU 389 far 0 60 0 - 6.2-8.6 H ALA 63 - H LEU 89 far 0 60 0 - 6.3-11.1 H GLY 94 - H LEU 389 far 0 87 0 - 7.3-11.1 H GLY 94 - H LEU 89 far 0 87 0 - 7.8-10.6 H GLY 94 - H GLN 101 far 0 70 0 - 8.1-11.2 H GLY 94 - H GLN 401 far 0 70 0 - 8.6-14.4 H ALA 117 - H LEU 389 far 0 100 0 - 8.8-14.3 H ALA 117 - H GLN 101 far 0 87 0 - 9.1-12.1 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 = 0.95: H PHE 92 + H GLN 91 OK 95 99 98 98 1.8-3.4 420=85, 4.0/1158=29, 427/3.0=25, 406/403=21...(14) H PHE 92 - H GLN 391 far 12 99 13 - 3.3-6.1 Violated in 1 structures by 0.01 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 5.50 A increased from 4.65 A): 1 out of 10 assignments used, quality = 0.79: HA ARG 48 + HE21 GLN 91 OK 79 97 83 99 1.8-4.7 1996=84, 1995/1.7=80, 3.4/1064=52, ~1162=30 HA ARG 48 - HE21 GLN 391 far 12 97 13 - 4.5-8.4 HA ARG 66 - HE21 GLN 391 far 4 76 5 - 5.1-10.2 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 7.3-11.7 HD3 PRO 112 - HE21 GLN 391 far 0 89 0 - 7.6-17.2 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 9.3-14.7 HD2 PRO 97 - HE21 GLN 391 far 0 100 0 - 9.6-15.7 HA GLU 113 - HE21 GLN 91 far 0 71 0 - 9.6-16.4 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 9.9-13.0 HD3 PRO 98 - HE21 GLN 391 far 0 96 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 5.50 A increased from 4.98 A): 3 out of 11 assignments used, quality = 0.83: HA GLN 91 + HE21 GLN 91 OK 60 100 60 100 2.6-5.7 5.5=98, 1858/1.7=61, ~1155=33, 427/6.7=21...(6) HA PHE 92 + HE21 GLN 91 OK 39 81 60 80 3.3-7.3 8.4=28, 5.4/1859=26, 380/4.0=22, 1405/3.5=21...(10) HA GLN 91 + HE21 GLN 391 OK 31 100 38 82 2.4-8.0 1859=27, 1858/1.7=21, 378/4.0=19, 3.9/3227=18...(9) HA PHE 92 - HE21 GLN 391 poor 18 81 48 47 2.0-10.6 5.4/1859=13, 6.6/3227=11, 6.6/3224=10, 3243/6.7=8...(8) HA GLN 59 - HE21 GLN 391 far 0 90 0 - 6.0-11.9 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 6.8-10.7 HA PRO 112 - HE21 GLN 391 far 0 99 0 - 7.0-15.5 HA ARG 46 - HE21 GLN 391 far 0 98 0 - 7.2-13.8 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 7.4-12.9 HA GLN 105 - HE21 GLN 391 far 0 100 0 - 7.7-21.5 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 8.5-14.7 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 0 out of 7 assignments used, quality = 0.00: HA CYS 49 + HE21 GLN 91 far 15 85 18 - 4.0-9.2 HA ALA 95 + HE21 GLN 91 far 14 95 15 - 3.1-7.3 HA ALA 95 + HE21 GLN 391 far 12 95 13 - 3.6-11.4 HA LEU 87 + HE21 GLN 91 far 2 92 3 - 4.5-12.1 HA CYS 49 + HE21 GLN 391 far 0 85 0 - 6.5-11.1 HA PRO 38 + HE21 GLN 91 far 0 97 0 - 8.9-20.5 HA LEU 87 + HE21 GLN 391 far 0 92 0 - 9.4-13.2 Violated in 7 structures by 0.08 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 HE22 GLN 105 - HE22 GLN 391 far 0 90 0 - 4.1-17.6 HE21 GLN 91 - HE22 GLN 391 far 0 99 0 - 4.1-8.6 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 8.0-15.3 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 far 0 99 0 - 4.1-8.6 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 4.66 A increased from 3.73 A): 3 out of 8 assignments used, quality = 1.00: H LEU 93 + H PHE 92 OK 99 99 100 100 2.9-4.6 4.6=100 H LEU 62 + H PHE 392 OK 34 81 43 98 2.2-5.4 3.0/428=71, 3.6/1166=64, 4.4/2317=26, 186/4.4=16...(17) H LEU 93 + H PHE 392 OK 30 99 33 94 2.1-7.3 421=23, 444/429=21, 440/4.4=21, 4.7/3247=20...(21) H GLN 64 - H PHE 392 far 0 96 0 - 5.1-7.8 H LEU 62 - H PHE 92 far 0 81 0 - 5.2-7.7 H GLN 64 - H PHE 92 far 0 96 0 - 7.0-10.6 H LEU 45 - H PHE 392 far 0 57 0 - 9.3-15.6 H LEU 45 - H PHE 92 far 0 57 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 5 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 1.8-3.4 413=99, 1158/4.0=33, 3.0/427=28, 403/406=23...(16) H GLN 91 - H PHE 392 far 17 100 18 - 3.3-6.1 H ALA 115 - H PHE 392 far 0 65 0 - 5.7-12.9 H ALA 115 - H PHE 92 far 0 65 0 - 8.7-10.9 H VAL 119 - H PHE 392 far 0 89 0 - 9.8-15.3 Violated in 1 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 4.60 A increased from 3.68 A): 2 out of 2 assignments used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.9-4.6 4.6=100 H PHE 92 + H LEU 393 OK 30 100 33 93 2.1-7.3 3247/4.5=20, 4.5/440=20, 424/4.5=18, 419=18...(22) Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.90: H LEU 93 + H GLY 94 OK 85 99 88 98 2.8-3.6 438=69, 765/1178=37, 3.6/435=28, 766/5.0=27...(15) H LEU 93 + H GLY 394 OK 31 99 38 83 2.4-7.4 766/1179=35, 438=24, 6.4/130=13, 439/423=10...(17) H LEU 62 - H GLY 394 far 0 81 0 - 4.4-8.0 H LEU 62 - H GLY 94 far 0 81 0 - 6.4-9.4 H GLN 64 - H GLY 394 far 0 96 0 - 7.6-10.2 H GLN 64 - H GLY 94 far 0 96 0 - 9.6-11.4 H LEU 45 - H GLY 394 far 0 57 0 - 9.6-17.1 H LEU 45 - H GLY 94 far 0 57 0 - 9.9-16.5 Violated in 2 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 = 0.95: H GLY 94 + H ALA 95 OK 95 100 95 100 1.7-3.4 431=100, 1177/2.9=25, 434/3.0=20, 435/449=16...(13) H GLY 94 - H ALA 395 far 0 100 0 - 3.6-5.8 H ALA 61 - H ALA 395 far 0 97 0 - 4.1-6.8 H ALA 61 - H ALA 95 far 0 97 0 - 6.1-8.2 H ALA 117 - H ALA 395 far 0 85 0 - 6.6-15.6 H ALA 117 - H ALA 95 far 0 85 0 - 10.0-12.8 Violated in 1 structures by 0.01 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 2 out of 10 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.7-4.3 4.5=100 QD PHE 92 + H PHE 392 OK 61 99 63 99 3.3-5.2 2.4/3247=31, 129=29, 2.4/429=26, 3239/3.0=25...(30) H PHE 50 - H PHE 392 far 0 92 0 - 6.0-12.0 HZ PHE 92 - H PHE 392 far 0 87 0 - 6.0-9.2 H PHE 50 - H PHE 92 far 0 92 0 - 6.1-10.0 H LEU 96 - H PHE 92 far 0 71 0 - 6.1-9.8 H LEU 96 - H PHE 392 far 0 71 0 - 7.3-9.7 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.5-8.1 HE22 GLN 59 - H PHE 392 far 0 100 0 - 7.5-13.1 HE22 GLN 59 - H PHE 92 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.52: QE PHE 47 + H PHE 392 OK 32 100 33 98 4.3-7.7 98/4.6=65, 402/406=42, 314/3.9=40, 3205/6.6=31...(11) QE PHE 47 + H PHE 92 OK 30 100 33 93 3.3-7.0 3154/3158=48, 314/4.0=43, 2397/2401=37, 2405/1171=32...(8) H GLU 67 - H PHE 392 far 0 81 0 - 7.1-9.4 H GLU 67 - H PHE 92 far 0 81 0 - 7.6-11.7 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 8.4-11.2 HZ2 TRP 72 - H PHE 392 far 0 100 0 - 9.1-12.8 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 7 assignments used, quality = 0.52: H ALA 95 + H PHE 92 OK 52 100 53 100 4.3-6.0 449/3.0=73, 1860/3.6=69, 431/430=61, 2.9/1728=40...(16) H ALA 95 - H PHE 392 far 15 100 15 - 5.0-8.0 HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.0-10.2 HE21 GLN 59 - H PHE 392 far 0 100 0 - 7.0-14.5 HE21 GLN 101 - H PHE 392 far 0 100 0 - 7.4-10.8 HE21 GLN 59 - H PHE 92 far 0 100 0 - 8.5-13.4 H GLY 57 - H PHE 392 far 0 100 0 - 9.7-14.0 Violated in 15 structures by 0.21 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 3 out of 11 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 2.2-3.6 3.6=97, 3.0/413=55, 5.9/429=15, 1863/4.6=13...(12) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.3-2.8 3.0=100 HA PHE 92 + H PHE 392 OK 22 93 28 85 2.9-5.5 3.0/3247=17, 3.0/429=16, 3243=15, 2394/2401=13...(25) HA GLN 91 - H PHE 392 far 17 98 18 - 2.0-6.2 HA GLN 59 - H PHE 392 far 0 76 0 - 3.9-9.2 HA PRO 112 - H PHE 392 far 0 100 0 - 4.4-9.0 HA PRO 112 - H PHE 92 far 0 100 0 - 5.1-7.7 HB3 SER 111 - H PHE 392 far 0 92 0 - 7.4-14.6 HA GLN 59 - H PHE 92 far 0 76 0 - 7.4-9.9 HA GLN 105 - H PHE 392 far 0 100 0 - 8.1-17.1 HA GLN 105 - H PHE 92 far 0 100 0 - 9.6-14.5 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 8 assignments used, quality = 0.31: HA LEU 62 + H PHE 392 OK 31 73 50 84 1.2-4.3 4.9/1166=41, 3.9/2317=24, 3.0/1168=16, 1852/4.4=13...(14) HA LEU 62 - H PHE 92 far 7 73 10 - 4.0-7.0 HA LEU 93 - H PHE 392 far 2 100 3 - 3.6-8.8 HA2 GLY 94 - H PHE 92 far 0 100 0 - 4.5-7.2 HA2 GLY 94 - H PHE 392 far 0 100 0 - 4.7-8.1 HA LEU 93 - H PHE 92 far 0 100 0 - 5.1-6.5 HA LEU 45 - H PHE 392 far 0 99 0 - 7.4-13.6 HA LEU 45 - H PHE 92 far 0 99 0 - 7.4-10.6 Violated in 1 structures by 0.00 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 2 out of 5 assignments used, quality = 0.79: HB2 PHE 92 + H PHE 92 OK 71 89 95 84 2.4-3.2 4.0=54, 444/4.6=27, 2.4/129=18, ~108=10...(12) HB2 PHE 92 + H PHE 392 OK 28 89 43 73 2.0-5.6 1.8/3247=18, 2.4/424=13, 3250=13, 384/3.0=12...(16) HD2 ARG 66 - H PHE 92 far 0 100 0 - 6.8-10.0 HD2 ARG 66 - H PHE 392 far 0 100 0 - 7.1-10.4 HB2 CYS 49 - H PHE 392 far 0 100 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 5.03 A increased from 4.73 A): 2 out of 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 99 3.0-5.1 3.0/435=61, 426/431=57, 4.6/438=51, 4.0/437=38...(15) H PHE 92 + H GLY 394 OK 23 99 25 92 4.7-6.4 6.5/130=33, 7.5/1179=28, 4.0/437=19, 4.6/422=18...(18) Violated in 0 structures by 0.00 A. Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.94: H ALA 95 + H GLY 94 OK 94 100 95 99 1.7-3.4 423=98, 2.9/1177=25, 3.0/434=20, 449/435=16...(13) HE21 GLN 101 - H GLY 94 far 2 100 3 - 3.3-5.9 H ALA 95 - H GLY 394 far 0 100 0 - 3.6-5.8 HE21 GLN 101 - H GLY 394 far 0 100 0 - 4.6-9.1 HE21 GLN 59 - H GLY 394 far 0 100 0 - 4.9-16.3 H GLY 57 - H GLY 394 far 0 100 0 - 8.7-13.6 HE21 GLN 59 - H GLY 94 far 0 100 0 - 8.9-14.5 Violated in 1 structures by 0.01 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.66 A increased from 4.39 A): 3 out of 6 assignments used, quality = 0.97: QD PHE 92 + H GLY 94 OK 93 93 100 100 2.7-4.7 149/5.0=54, 3.7/435=48, 4.6/438=45, 2.4/437=44...(17) QD PHE 92 + H GLY 394 OK 46 93 50 99 0.6-7.1 2.2/130=70, 445/423=33, 3296/1179=31, 2.4/437=22...(23) H LEU 96 + H GLY 94 OK 35 100 38 93 3.9-7.0 4.6/431=63, 3.6/434=47, 3.6/1177=46, 8.0=20...(6) HE22 GLN 59 - H GLY 394 far 2 87 3 - 4.7-15.0 H LEU 96 - H GLY 394 far 0 100 0 - 4.9-8.4 HE22 GLN 59 - H GLY 94 far 0 87 0 - 9.6-12.9 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): 1 out of 6 assignments used, quality = 0.83: HE22 GLN 101 + H GLY 94 OK 83 96 93 94 3.2-5.8 ~455=48, 3306/2.9=45, 447/431=35, 3302/2.9=35...(8) HE22 GLN 101 - H GLY 394 poor 18 96 25 75 4.2-8.8 ~455=29, 1209/1181=22, 3306/3.0=19, 3302/3.0=17...(8) HE21 GLN 91 - H GLY 94 poor 16 60 35 77 3.3-6.4 6.7/430=32, 5.5/1861=28, 8.4/435=19, 8.9/437=15...(7) HE22 GLN 105 - H GLY 94 far 15 99 15 - 3.5-9.4 HE21 GLN 91 - H GLY 394 poor 8 60 40 32 1.1-10.3 1859/1861=9, 8.9/437=8, 6.7/430=7, 447/423=5...(6) HE22 GLN 105 - H GLY 394 far 0 99 0 - 6.0-14.2 Violated in 1 structures by 0.02 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.50 A increased from 5.29 A): 1 out of 3 assignments used, quality = 0.92: HA ALA 95 + H GLY 94 OK 92 100 93 100 4.4-5.7 3.0/431=99, 2.1/1177=71, 6.3=65, 8.4/1178=28...(9) HA ALA 95 - H GLY 394 poor 20 100 20 - 5.2-8.3 HA LEU 87 - H GLY 94 far 0 100 0 - 9.0-12.3 Violated in 2 structures by 0.01 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.92 A increased from 3.69 A): 2 out of 13 assignments used, quality = 0.90: HA PHE 92 + H GLY 94 OK 85 93 95 96 2.8-3.8 3.6/422=43, 449/431=41, 3.0/430=33, 3.0/437=28...(13) HA GLN 91 + H GLY 94 OK 35 98 45 80 3.6-5.9 1860/431=36, 3.6/430=30, 1861=26, 1863/4.5=16...(7) HA PRO 112 - H GLY 394 far 5 100 5 - 3.7-11.9 HA PHE 92 - H GLY 394 far 2 93 3 - 4.0-5.1 HA GLN 59 - H GLY 394 far 0 76 0 - 4.6-10.7 HA GLN 91 - H GLY 394 far 0 98 0 - 4.6-8.3 HA GLN 105 - H GLY 394 far 0 100 0 - 6.5-16.7 HA GLN 105 - H GLY 94 far 0 100 0 - 6.6-12.0 HA PRO 112 - H GLY 94 far 0 100 0 - 7.4-8.9 HA GLN 59 - H GLY 94 far 0 76 0 - 8.1-11.1 HB3 SER 111 - H GLY 394 far 0 92 0 - 8.6-17.6 HA ARG 46 - H GLY 394 far 0 100 0 - 9.1-16.9 QA GLY 106 - H GLY 94 far 0 65 0 - 9.8-14.7 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 10 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.9 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.3-3.0 2.9=100 HA LEU 93 + H GLY 394 OK 24 96 40 62 1.5-8.6 3.9/1179=23, 2.9/422=10, 3274/1725=9, 3261/1181=9...(12) HA2 GLY 94 - H GLY 394 far 5 99 5 - 2.5-7.2 HA LEU 93 - H GLY 94 far 5 96 5 - 2.9-3.6 HA3 GLY 94 - H GLY 394 far 0 73 0 - 3.7-7.7 HA LEU 62 - H GLY 394 far 0 89 0 - 4.5-8.2 HA LEU 62 - H GLY 94 far 0 89 0 - 6.7-8.0 HA LEU 45 - H GLY 394 far 0 100 0 - 7.0-14.9 HA LEU 45 - H GLY 94 far 0 100 0 - 7.4-14.1 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.92 A increased from 4.63 A): 2 out of 4 assignments used, quality = 0.95: HB2 PHE 92 + H GLY 94 OK 91 100 93 99 4.2-5.0 444/4.5=65, 3.0/435=58, 4.0/430=44, 2.4/432=41...(10) HB2 PHE 92 + H GLY 394 OK 46 100 50 93 2.4-7.6 4.4/130=51, 6.7/1179=35, 444/422=21, 2.4/432=20...(13) HB2 CYS 49 - H GLY 394 far 0 85 0 - 7.5-15.1 HB2 CYS 49 - H GLY 94 far 0 85 0 - 9.7-14.1 Violated in 2 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 2 out of 6 assignments used, quality = 0.97: H GLY 94 + H LEU 93 OK 96 100 98 99 2.8-3.6 422=73, 1178/765=39, 435/3.6=29, 5.0/766=28...(18) H GLY 94 + H LEU 393 OK 33 100 38 87 2.4-7.4 1179/4.7=28, 422=26, 130/6.6=12, 1181/3357=11...(23) H ALA 117 - H LEU 393 far 0 85 0 - 5.1-13.4 H ALA 61 - H LEU 393 far 0 97 0 - 5.7-7.9 H ALA 61 - H LEU 93 far 0 97 0 - 7.1-10.3 H ALA 117 - H LEU 93 far 0 85 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.97 A increased from 4.42 A): 2 out of 9 assignments used, quality = 0.90: H ALA 95 + H LEU 93 OK 83 97 85 100 3.4-5.5 431/4.5=70, 449/3.6=58, 426/4.6=44, 3.4/3309=36...(17) H ALA 95 + H LEU 393 OK 44 97 48 94 3.3-8.3 ~3274=43, 445/4.5=27, 431/422=23, 1113/3357=22...(15) HE21 GLN 59 - H LEU 393 far 17 99 18 - 4.1-14.9 HE21 GLN 101 - H LEU 93 far 5 100 5 - 4.4-6.8 HE21 GLN 59 - H LEU 93 far 0 99 0 - 7.3-12.0 HE21 GLN 101 - H LEU 393 far 0 100 0 - 7.4-9.0 H PHE 47 - H LEU 393 far 0 68 0 - 9.5-17.4 H GLY 57 - H LEU 393 far 0 99 0 - 9.7-13.1 HE21 GLN 64 - H LEU 393 far 0 63 0 - 9.8-12.7 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 1.4-2.7 2.4/444=75, 4.6=65, 149/767=54, 2.4/3246=32...(28) QD PHE 92 + H LEU 393 OK 59 100 65 90 2.3-4.7 106=21, 2.4/3249=18, 3239/3.6=17, 3244/4.5=17...(23) HZ PHE 92 - H LEU 393 poor 14 71 20 - 3.3-8.1 HZ PHE 92 - H LEU 93 far 11 71 15 - 3.9-6.9 HE22 GLN 59 - H LEU 393 far 2 100 3 - 3.8-13.3 H LEU 96 - H LEU 93 far 0 87 0 - 5.4-7.7 H PHE 50 - H LEU 393 far 0 78 0 - 6.3-13.3 H LEU 96 - H LEU 393 far 0 87 0 - 7.1-8.1 H PHE 50 - H LEU 93 far 0 78 0 - 8.0-13.1 HE22 GLN 59 - H LEU 93 far 0 100 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + H LEU 393 far 0 100 0 - 5.7-11.1 QE PHE 47 + H LEU 93 far 0 100 0 - 5.9-9.8 Violated in 20 structures by 1.48 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 2 out of 12 assignments used, quality = 0.95: HA PHE 92 + H LEU 93 OK 93 93 100 100 2.5-3.6 3.6=100 HA PHE 92 + H LEU 393 OK 25 93 33 84 1.5-6.9 3.7/440=17, 3.0/3249=15, 3239/4.5=12, 384/4.5=12...(22) HA PRO 112 - H LEU 393 poor 20 100 40 49 2.1-8.8 3279/4.7=17, 3278/3294=12, 3746/1173=8, 1037/3.8=5...(11) HA GLN 91 - H LEU 393 poor 12 98 25 49 3.0-10.0 1863=12, 3.6/421=9, 3279/4.7=7, 5.9/3249=7...(9) HA GLN 59 - H LEU 393 far 4 76 5 - 3.4-10.3 HA GLN 91 - H LEU 93 far 0 98 0 - 4.1-6.6 HA PRO 112 - H LEU 93 far 0 100 0 - 4.4-6.4 HB3 SER 111 - H LEU 393 far 0 92 0 - 6.3-14.5 HA GLN 59 - H LEU 93 far 0 76 0 - 6.4-10.1 HA GLN 105 - H LEU 93 far 0 100 0 - 6.8-10.4 HA GLN 105 - H LEU 393 far 0 100 0 - 8.3-15.0 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.1-11.5 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 6 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.3-2.7 2.9=100 HA2 GLY 94 - H LEU 393 far 17 99 18 - 2.4-9.6 HA LEU 93 - H LEU 393 far 0 100 0 - 4.5-7.7 HA2 GLY 94 - H LEU 93 far 0 99 0 - 5.0-5.6 HA LEU 45 - H LEU 393 far 0 95 0 - 8.3-17.3 HA LEU 45 - H LEU 93 far 0 95 0 - 9.1-14.8 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 = 0.93: HB2 PHE 92 + H LEU 93 OK 93 98 100 94 1.8-3.2 4.7=45, 2.4/440=34, 1.8/3246=28, 429/4.6=25...(20) HB2 PHE 92 - H LEU 393 far 12 98 13 - 3.2-5.8 HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.7-12.2 HD2 ARG 66 - H LEU 393 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 2 out of 6 assignments used, quality = 0.51: H LEU 96 + H ALA 95 OK 37 100 45 82 2.3-4.6 452=58, 3.6/1111=39, 8.0/431=8, 1189/7.0=6...(9) QD PHE 92 + H ALA 395 OK 23 93 48 53 2.0-8.0 432/431=7, ~1722=7, 3.7/3241=7, 4.6/439=6...(15) H LEU 96 - H ALA 395 far 17 100 18 - 2.4-6.9 QD PHE 92 - H ALA 95 far 0 93 0 - 3.3-5.2 HE22 GLN 59 - H ALA 395 far 0 87 0 - 4.2-13.8 HE22 GLN 59 - H ALA 95 far 0 87 0 - 8.1-12.1 Violated in 11 structures by 0.54 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.31: HE22 GLN 91 + H ALA 95 OK 31 100 33 97 3.4-6.9 1719/2.9=83, 5.5/1860=42, 6.7/426=30, ~1064=22...(7) HE22 GLN 91 - H ALA 395 poor 12 100 35 35 3.1-9.3 1719/8163=26, 8.4/3241=6, 1.7/447=6 Violated in 15 structures by 0.60 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 5.50 A increased from 4.76 A): 3 out of 6 assignments used, quality = 0.79: HE22 GLN 101 + H ALA 95 OK 63 96 68 97 3.0-5.8 433/431=45, ~455=43, 3306/3.4=42, 1206/7.2=36...(11) HE21 GLN 91 + H ALA 95 OK 25 60 43 99 3.2-7.4 ~1719=70, 1.7/446=65, 5.5/1860=49, 6.7/426=37...(9) HE22 GLN 101 + H ALA 395 OK 23 96 40 61 3.9-9.3 1209/1113=21, 3306/3.6=18, 3302/3.6=16, 1209/6.8=11...(7) HE21 GLN 91 - H ALA 395 poor 10 60 40 40 2.6-9.9 1.7/446=25, 8.4/3241=7, 1064/8163=6, 433/431=4 HE22 GLN 105 - H ALA 95 far 7 99 8 - 5.1-11.4 HE22 GLN 105 - H ALA 395 far 2 99 3 - 5.5-14.5 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 5 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.6-2.9 3.0=100 HA ALA 95 - H ALA 395 far 0 95 0 - 3.6-6.4 HA CYS 49 - H ALA 395 far 0 85 0 - 4.9-13.0 HA CYS 49 - H ALA 95 far 0 85 0 - 7.0-11.2 HA LEU 87 - H ALA 95 far 0 92 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.10 A increased from 3.86 A): 2 out of 12 assignments used, quality = 0.89: HA PHE 92 + H ALA 95 OK 86 99 90 96 2.6-4.4 3241=46, 435/431=41, 3232/2.9=40, 3.0/426=38...(11) HA PHE 92 + H ALA 395 OK 21 99 28 76 2.9-6.2 3.7/445=25, 3241=18, 3232/2.9=17, 3.6/439=14...(12) HA GLN 91 - H ALA 95 far 2 89 3 - 4.2-7.1 HA GLN 91 - H ALA 395 far 0 89 0 - 5.9-8.7 HA PRO 112 - H ALA 395 far 0 99 0 - 5.9-12.4 HA GLN 105 - H ALA 395 far 0 95 0 - 7.1-17.2 HA GLN 105 - H ALA 95 far 0 95 0 - 7.6-14.1 HA PRO 112 - H ALA 95 far 0 99 0 - 8.2-10.2 HA ILE 100 - H ALA 95 far 0 73 0 - 9.5-13.9 HA ILE 100 - H ALA 395 far 0 73 0 - 9.5-17.3 HA ARG 46 - H ALA 395 far 0 99 0 - 9.9-17.6 HA ARG 46 - H ALA 95 far 0 99 0 - 10.0-14.9 Violated in 2 structures by 0.03 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.54 A increased from 3.34 A): 3 out of 10 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 99 99 100 100 2.3-3.5 3.4=100 HA3 GLY 94 + H ALA 95 OK 73 73 100 100 2.6-3.6 3.4=100 HA LEU 93 + H ALA 395 OK 24 96 35 71 1.6-8.8 3274/2.9=41, 3261/1113=12, 2.9/439=11, 1864/445=10...(11) HA2 GLY 94 - H ALA 395 far 10 99 10 - 2.4-6.5 HA LEU 93 - H ALA 95 far 10 96 10 - 3.3-5.7 HA3 GLY 94 - H ALA 395 far 6 73 8 - 3.1-7.2 HA LEU 62 - H ALA 395 far 0 89 0 - 4.3-7.5 HA LEU 62 - H ALA 95 far 0 89 0 - 6.3-8.0 HA LEU 45 - H ALA 95 far 0 100 0 - 7.5-13.6 HA LEU 45 - H ALA 395 far 0 100 0 - 8.1-16.1 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 20 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.3-2.7 3.0=100 HA GLN 91 - H LEU 389 far 12 83 15 - 2.1-9.9 HA LEU 89 - H LEU 389 far 2 93 3 - 2.9-7.6 HA ALA 116 - H GLN 401 far 0 56 0 - 4.6-15.5 HA ALA 116 - H GLN 101 far 0 56 0 - 6.0-10.5 HA GLN 91 - H LEU 89 far 0 83 0 - 6.4-7.4 QA GLY 121 - H GLN 401 far 0 51 0 - 6.9-19.0 HA GLN 59 - H LEU 89 far 0 99 0 - 7.1-11.3 HA GLN 59 - H LEU 389 far 0 99 0 - 7.9-10.4 HA ALA 115 - H GLN 101 far 0 78 0 - 8.1-11.2 HA GLN 105 - H GLN 101 far 0 58 0 - 8.1-10.0 HA GLN 59 - H GLN 401 far 0 86 0 - 8.3-14.7 QA GLY 106 - H GLN 101 far 0 87 0 - 8.5-9.7 HA ALA 115 - H GLN 401 far 0 78 0 - 8.6-17.2 QA GLY 127 - H GLN 101 far 0 70 0 - 8.6-19.4 QA GLY 121 - H GLN 101 far 0 51 0 - 8.6-11.0 HA GLN 82 - H LEU 389 far 0 100 0 - 8.8-16.4 HA ALA 115 - H LEU 389 far 0 95 0 - 9.0-14.6 HA GLN 82 - H LEU 89 far 0 100 0 - 9.5-12.7 HA ALA 116 - H LEU 389 far 0 71 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 2 out of 9 assignments used, quality = 0.53: H ALA 95 + H LEU 96 OK 40 100 48 85 2.3-4.6 445=61, 1111/3.6=42, 7.2/1186=10, 431/8.0=9...(10) HE21 GLN 101 + H LEU 96 OK 22 100 30 72 1.9-5.6 1198/3.8=30, 3.5/1184=21, 1201/4.9=15, 3.5/1183=14...(8) H ALA 95 - H LEU 396 poor 20 100 20 - 2.4-6.9 HE21 GLN 59 - H LEU 396 far 0 100 0 - 4.3-13.6 HE21 GLN 101 - H LEU 396 far 0 100 0 - 4.4-7.8 H GLY 57 - H LEU 396 far 0 100 0 - 5.6-8.7 HE21 GLN 59 - H LEU 96 far 0 100 0 - 6.1-11.9 H GLY 57 - H LEU 96 far 0 100 0 - 6.1-10.9 H LEU 122 - H LEU 396 far 0 63 0 - 9.2-17.9 Violated in 8 structures by 0.17 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 2.9-3.9 224/454=84, 466=80, 3.6/469=69, 3.0/2032=52...(12) H GLU 99 - H GLN 401 far 0 100 0 - 9.2-13.2 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 1.8-2.4 231=94, 3.0/474=39, 237/1137=29, 3532/1134=28...(18) H ARG 103 - H GLN 101 far 0 97 0 - 3.7-4.2 QE PHE 47 - H LEU 389 far 0 87 0 - 5.2-10.0 QE PHE 47 - H LEU 89 far 0 87 0 - 5.6-7.9 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 6.5-9.8 H GLU 67 - H LEU 389 far 0 64 0 - 7.2-9.6 H GLU 67 - H LEU 89 far 0 64 0 - 7.6-10.2 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 8.3-10.7 H ILE 100 - H GLN 401 far 0 100 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 1 out of 12 assignments used, quality = 0.23: HA2 GLY 94 + HE21 GLN 101 OK 23 92 33 76 1.7-6.5 ~3306=19, 3303=16, 3302/1.7=15, ~433=14...(13) HA3 GLY 94 - HE21 GLN 401 poor 18 90 20 - 2.5-10.6 HA LEU 93 - HE21 GLN 101 poor 17 83 20 - 3.0-5.5 HA3 GLY 94 - HE21 GLN 101 far 16 90 18 - 2.8-5.6 HA2 GLY 94 - HE21 GLN 401 poor 14 92 33 46 2.3-9.7 3303=13, 3332/3355=11, ~3306=8, 3302/1.7=7...(9) HA VAL 104 - HE21 GLN 401 far 0 71 0 - 5.0-17.5 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 5.5-10.2 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 5.7-8.9 HA GLU 113 - HE21 GLN 401 far 0 68 0 - 6.9-16.9 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 8.2-11.3 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 8.6-12.5 HA GLU 113 - HE21 GLN 101 far 0 68 0 - 9.7-13.8 Violated in 13 structures by 1.38 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 4.43 A increased from 3.73 A): 5 out of 11 assignments used, quality = 0.93: HA LEU 93 + HE22 GLN 101 OK 56 83 88 78 1.8-4.4 3.6/433=27, 5.3/3306=22, 1865/1.7=22, 3261/1209=22...(7) HA3 GLY 94 + HE22 GLN 101 OK 51 90 60 95 3.0-4.8 ~455=44, 3306=39, 3340/1206=32, 1.8/3302=30...(10) HA2 GLY 94 + HE22 GLN 101 OK 37 92 43 94 1.5-5.5 455/1.7=59, 1.8/3306=41, 2.9/433=29, 3302=29...(9) HA2 GLY 94 + HE22 GLN 401 OK 27 92 45 65 1.9-9.1 455/1.7=36, 1.8/3306=18, 3302=14, 3.4/447=8...(7) HA3 GLY 94 + HE22 GLN 401 OK 27 90 45 65 1.7-10.1 ~455=27, 3306=17, 1.8/3302=15, ~3303=11...(8) HA VAL 104 - HE22 GLN 401 far 0 71 0 - 4.9-17.3 HA LEU 93 - HE22 GLN 401 far 0 83 0 - 5.1-9.2 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 5.5-10.6 HA GLU 113 - HE22 GLN 401 far 0 68 0 - 7.0-17.4 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 8.6-11.6 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 9.0-11.5 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 2.4-3.4 467=99, 1134/1213=62, 3531/1214=47, 1793/2.9=35...(16) H ALA 116 - H ALA 402 far 0 100 0 - 7.5-18.5 H GLY 127 - H ALA 402 far 0 96 0 - 7.9-31.0 H GLN 59 - H ALA 402 far 0 96 0 - 9.1-15.4 H ALA 116 - H ALA 102 far 0 100 0 - 9.9-13.2 Violated in 2 structures by 0.01 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.1-3.0 230=98, 242/2.9=55, 244/3.6=32, 3583/1211=23...(17) H ILE 100 - H ALA 102 far 0 100 0 - 3.5-5.0 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 2.1-3.6 3.6=100 HA ALA 95 + H LEU 396 OK 30 100 50 59 1.6-7.8 6.2/1188=16, 2.1/1721=14, 6.2/1189=10, 5.4/3366=9...(10) 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 3 assignments used, quality = 1.00: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.3-2.9 3.0=100 HA LEU 96 + H LEU 396 OK 31 99 38 84 2.6-6.6 3.7/1188=30, 3366=20, 3.7/1189=16, 3.0/1187=15...(15) HA GLU 90 - H LEU 96 far 0 76 0 - 9.2-14.8 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 11 assignments used, quality = 0.00: HA2 GLY 94 + H LEU 96 far 11 92 13 - 3.0-6.5 HA2 GLY 94 + H LEU 396 far 11 92 13 - 3.5-8.2 HA3 GLY 94 + H LEU 96 far 7 90 8 - 3.7-6.8 HA3 GLY 94 + H LEU 396 far 5 90 5 - 3.8-9.1 HA LEU 93 + H LEU 96 far 0 83 0 - 4.2-7.2 HA LEU 93 + H LEU 396 far 0 83 0 - 5.1-8.6 HA LEU 62 + H LEU 96 far 0 98 0 - 7.3-10.4 HA VAL 104 + H LEU 396 far 0 71 0 - 7.5-16.7 HA LEU 62 + H LEU 396 far 0 98 0 - 7.7-9.5 HA VAL 104 + H LEU 96 far 0 71 0 - 8.5-13.4 HA GLU 113 + H LEU 396 far 0 68 0 - 9.1-15.1 Violated in 10 structures by 0.29 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 7 100 8 - 4.8-7.5 HA GLN 101 + H LEU 396 far 0 100 0 - 5.0-11.4 Violated in 16 structures by 1.54 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 2 out of 5 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 43 100 48 91 3.3-8.6 2728/3487=43, 3325/1188=34, 3327/1189=23, 3.8/3366=18...(12) HB2 PHE 50 - H LEU 396 poor 17 68 25 - 3.7-9.4 HB2 PHE 50 - H LEU 96 far 5 68 8 - 3.9-12.4 QD ARG 103 - H LEU 396 far 0 97 0 - 9.3-16.4 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 6 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 3.0-3.6 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 6.1-8.3 HA ARG 103 - H GLU 99 far 0 68 0 - 8.2-9.3 HA PRO 98 - H GLU 399 far 0 100 0 - 9.0-13.3 HA GLU 99 - H GLU 399 far 0 100 0 - 9.7-13.9 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 10 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.8-4.2 2.5/1190=85, 5.6=66, 1.8/3444=64, 8.2/1192=21...(7) HA GLU 54 - H GLU 99 far 2 99 3 - 4.2-12.1 HD2 PRO 97 - H GLU 99 far 2 83 3 - 4.6-6.5 HA GLU 54 - H GLU 399 far 0 99 0 - 5.5-12.4 HD3 PRO 98 - H GLU 399 far 0 100 0 - 5.6-14.8 HD3 PRO 58 - H GLU 399 far 0 76 0 - 5.7-11.0 HD3 PRO 58 - H GLU 99 far 0 76 0 - 6.9-16.3 HD2 PRO 97 - H GLU 399 far 0 83 0 - 7.7-10.7 QA GLY 128 - H GLU 99 far 0 100 0 - 8.2-22.1 HD2 PRO 126 - H GLU 399 far 0 90 0 - 9.5-27.8 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 5 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 2.9-3.9 453=100, 454/224=91, 469/3.6=77, 2032/3.0=63...(12) H GLN 59 - H GLU 399 far 0 100 0 - 8.7-14.4 H GLN 101 - H GLU 399 far 0 100 0 - 9.2-13.2 H ALA 116 - H GLU 399 far 0 96 0 - 9.6-19.0 H GLN 59 - H GLU 99 far 0 100 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.94: H ALA 102 + H GLN 101 OK 94 99 95 100 2.4-3.4 457=93, 1213/1134=60, 1214/4.0=43, 2.9/1793=32...(16) H GLY 106 - H GLN 101 far 0 78 0 - 7.5-8.6 Violated in 2 structures by 0.01 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 0 out of 9 assignments used, quality = 0.00: QD PHE 92 + H LEU 389 poor 17 77 23 - 3.4-9.2 HE22 GLN 59 + H GLN 401 far 2 87 3 - 4.5-16.2 QD PHE 92 + H LEU 89 far 0 77 0 - 5.1-7.0 H LEU 96 + H GLN 401 far 0 100 0 - 5.4-11.9 H LEU 96 + H GLN 101 far 0 100 0 - 5.5-7.6 HE22 GLN 59 + H GLN 101 far 0 87 0 - 8.7-13.8 QD PHE 92 + H GLN 101 far 0 93 0 - 8.8-9.7 QD PHE 92 + H GLN 401 far 0 93 0 - 9.5-12.0 HE22 GLN 59 + H LEU 89 far 0 70 0 - 9.7-13.7 Violated in 8 structures by 0.12 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 = 0.92: HA PRO 98 + H GLN 101 OK 92 100 93 100 2.9-4.2 3438=94, 3435/454=46, 3437/467=46, 3.6/453=46...(17) HA LEU 86 - H LEU 389 poor 17 51 33 - 2.1-8.2 HA LEU 86 - H LEU 89 poor 13 51 25 - 3.4-5.7 HA GLU 99 - H GLN 101 far 2 96 3 - 4.2-5.2 HA ARG 103 - H GLN 101 far 0 85 0 - 6.4-7.0 HA LEU 118 - H GLN 401 far 0 60 0 - 6.7-20.2 HA PRO 98 - H GLN 401 far 0 100 0 - 7.8-14.5 HA LEU 118 - H GLN 101 far 0 60 0 - 9.2-11.7 Violated in 5 structures by 0.08 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 0 out of 26 assignments used, quality = 0.00: HA LEU 62 + H LEU 89 far 15 87 18 - 3.2-8.0 HA LEU 62 + H LEU 389 far 9 87 10 - 3.7-8.2 HD3 PRO 112 + H LEU 89 far 6 51 13 - 3.4-5.8 HD3 PRO 112 + H LEU 389 far 6 51 13 - 3.4-7.6 HA ARG 66 + H LEU 89 far 0 64 0 - 4.4-8.0 HA ARG 66 + H LEU 389 far 0 64 0 - 5.3-7.9 HA GLU 113 + H LEU 389 far 0 68 0 - 5.4-9.1 HA2 GLY 94 + H GLN 101 far 0 78 0 - 5.5-11.6 HA3 GLY 94 + H GLN 401 far 0 98 0 - 6.1-15.9 HA LEU 84 + H LEU 89 far 0 74 0 - 6.5-8.9 HA VAL 104 + H GLN 101 far 0 87 0 - 6.7-8.0 HA2 GLY 94 + H GLN 401 far 0 78 0 - 6.8-14.8 HA LEU 84 + H LEU 389 far 0 74 0 - 7.1-9.7 HA3 GLY 94 + H GLN 101 far 0 98 0 - 7.2-10.3 HA LEU 93 + H LEU 389 far 0 51 0 - 7.7-11.9 HA LEU 93 + H GLN 101 far 0 65 0 - 7.8-9.2 HA GLU 113 + H LEU 89 far 0 68 0 - 7.9-10.6 HA LEU 93 + H LEU 89 far 0 51 0 - 8.2-11.3 HA2 GLY 94 + H LEU 389 far 0 62 0 - 8.3-13.8 HA LEU 45 + H LEU 89 far 0 74 0 - 8.9-12.7 HA GLU 113 + H GLN 401 far 0 85 0 - 9.2-19.8 HA3 GLY 94 + H LEU 389 far 0 83 0 - 9.2-13.3 HA LEU 93 + H GLN 401 far 0 65 0 - 9.2-12.0 HA3 GLY 94 + H LEU 89 far 0 83 0 - 9.6-13.0 HA VAL 104 + H GLN 401 far 0 87 0 - 9.7-17.5 HA LEU 45 + H LEU 389 far 0 74 0 - 9.9-16.5 Violated in 3 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 2.5-2.8 2.9=100 HA GLN 101 - H GLN 401 far 0 100 0 - 9.3-11.9 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 = 0.59: HB2 PHE 92 + H LEU 89 OK 59 100 63 95 4.8-6.1 3168/3.0=65, 3185/3198=41, ~3192=36, 1158/7.6=27...(10) HD2 ARG 66 - H LEU 89 poor 20 97 35 59 4.1-6.3 3150/4.1=49, 8.8/1132=16, 2808/4.1=4 HB2 PHE 92 - H LEU 389 poor 18 100 33 56 3.5-8.7 3238/2314=17, 3185/3198=16, 3168/2.9=12, ~3192=12...(8) HD2 ARG 66 - H LEU 389 poor 9 97 23 40 4.4-9.5 3150/4.3=28, 8.8/1132=8, 3150/1138=5, 2808/4.3=3 HA CYS 69 - H LEU 89 far 0 90 0 - 8.0-11.9 HA CYS 69 - H LEU 389 far 0 90 0 - 9.9-13.4 Violated in 12 structures by 0.17 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 12 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.3-3.6 3.6=98, 3.0/454=65, 3.0/1136=46, 3.9/1137=40...(19) HA PRO 112 - H LEU 389 far 0 62 0 - 3.9-8.5 HA PRO 112 - H LEU 89 far 0 62 0 - 4.4-6.8 HA PHE 92 - H LEU 389 far 0 83 0 - 5.4-10.2 HA PHE 92 - H LEU 89 far 0 83 0 - 6.4-8.1 QA GLY 121 - H GLN 401 far 0 71 0 - 6.9-19.0 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.7-10.5 HB3 SER 111 - H LEU 389 far 0 84 0 - 7.9-11.6 HA GLN 105 - H GLN 101 far 0 63 0 - 8.1-10.0 QA GLY 121 - H GLN 101 far 0 71 0 - 8.6-11.0 HA ILE 100 - H GLN 401 far 0 98 0 - 9.2-14.5 HA PHE 92 - H GLN 101 far 0 98 0 - 9.8-11.9 Violated in 5 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 = 0.87: HA GLN 101 + HE21 GLN 101 OK 87 100 88 100 1.8-4.8 434/3.5=72, 3523=71, 4089/3.5=70, 477/1.7=53...(11) HA GLN 101 - HE21 GLN 401 far 0 100 0 - 6.3-12.6 Violated in 4 structures by 0.07 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 0 out of 9 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 0 100 0 - 5.1-8.0 HA LEU 118 + HE21 GLN 401 far 0 60 0 - 5.6-20.4 HA ARG 103 + HE21 GLN 101 far 0 85 0 - 7.2-11.4 HA PHE 50 + HE21 GLN 401 far 0 78 0 - 8.5-14.4 HA PHE 50 + HE21 GLN 101 far 0 78 0 - 8.6-14.6 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 8.7-10.6 HA LEU 118 + HE21 GLN 101 far 0 60 0 - 9.1-13.2 HA ARG 103 + HE21 GLN 401 far 0 85 0 - 9.1-18.9 HA PRO 98 + HE21 GLN 401 far 0 100 0 - 9.7-12.0 Violated in 20 structures by 1.10 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 5.50 A increased from 4.97 A): 1 out of 4 assignments used, quality = 0.93: HA GLN 101 + HE22 GLN 101 OK 93 96 98 100 1.8-5.3 475/1.7=94, 4089/3.5=88, 434/3.5=87, 5.8=87...(9) HA GLN 101 - HE22 GLN 401 far 5 96 5 - 5.5-12.6 HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 7.5-11.1 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 7.7-17.3 Violated in 1 structures by 0.01 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 0 100 0 - 5.0-7.2 HA LEU 118 + HE22 GLN 401 far 0 60 0 - 5.0-20.4 HA ARG 103 + HE22 GLN 101 far 0 85 0 - 6.5-11.7 HA PHE 50 + HE22 GLN 401 far 0 78 0 - 8.4-15.1 HA LEU 118 + HE22 GLN 101 far 0 60 0 - 8.5-13.5 HA ARG 103 + HE22 GLN 401 far 0 85 0 - 8.6-18.5 HA GLU 99 + HE22 GLN 101 far 0 96 0 - 8.6-10.6 HA PHE 50 + HE22 GLN 101 far 0 78 0 - 9.3-14.9 HA PRO 98 + HE22 GLN 401 far 0 100 0 - 9.4-12.4 Violated in 19 structures by 1.02 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 10 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 - 3.0-5.8 H ALA 95 - HE22 GLN 401 far 0 97 0 - 3.9-9.3 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 5.1-16.9 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 5.7-8.4 H LEU 122 - HE22 GLN 401 far 0 81 0 - 7.7-20.8 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 8.5-14.1 H GLY 57 - HE22 GLN 401 far 0 99 0 - 8.6-12.8 H GLY 57 - HE22 GLN 101 far 0 99 0 - 9.8-15.6 H LEU 122 - HE22 GLN 101 far 0 81 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 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 10 81 13 - 1.7-7.9 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 5.7-8.4 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 7.1-12.9 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 6 assignments used, quality = 0.82: H GLN 101 + HE21 GLN 101 OK 70 100 70 100 4.2-6.2 1134/4.5=86, 2.9/475=86, 4105/3.5=85, 4109/3.5=82...(15) H ALA 116 + HE21 GLN 401 OK 40 100 50 81 3.5-14.4 982/1199=49, 482/1.7=46, 2.9/1658=18, 3365/3364=7...(7) H GLN 59 - HE21 GLN 401 far 10 96 10 - 5.2-13.1 H ALA 116 - HE21 GLN 101 far 0 100 0 - 6.5-9.9 H GLN 59 - HE21 GLN 101 far 0 96 0 - 6.6-13.0 H GLN 101 - HE21 GLN 401 far 0 100 0 - 7.0-13.6 Violated in 6 structures by 0.09 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 2 out of 6 assignments used, quality = 0.60: H ALA 116 + HE22 GLN 401 OK 41 100 50 82 3.1-14.6 982/1207=68, 481/1.7=30, ~1658=14, 8.4/1208=2 H GLN 101 + HE22 GLN 101 OK 32 100 33 100 3.7-6.7 1134/4.5=86, 4105/3.5=85, 4109/3.5=82, 1135/4.5=77...(15) H GLN 59 - HE22 GLN 401 far 0 96 0 - 6.1-11.6 H ALA 116 - HE22 GLN 101 far 0 100 0 - 6.7-9.5 H GLN 101 - HE22 GLN 401 far 0 100 0 - 7.4-13.3 H GLN 59 - HE22 GLN 101 far 0 96 0 - 7.7-13.7 Violated in 13 structures by 0.63 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.8-7.5 HA PRO 97 + H ALA 402 far 0 68 0 - 8.2-15.9 HA HIS 51 + H ALA 402 far 0 92 0 - 8.7-18.2 HA HIS 51 + H ALA 102 far 0 92 0 - 9.2-18.6 Violated in 20 structures by 2.73 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 4 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 25 83 40 77 1.9-4.2 3438/467=24, 3437=24, 3448/2.9=19, 3433/3.6=15...(9) HA GLU 99 - H ALA 102 far 0 97 0 - 4.4-5.6 HA PRO 98 - H ALA 402 far 0 83 0 - 9.2-15.6 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.2-3.6 3.6=100 HA GLN 101 - H ALA 402 far 0 96 0 - 8.8-14.2 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 = 0.95: H ARG 103 + H VAL 104 OK 95 97 100 98 2.1-2.8 239/3.6=42, 226=41, 3568/3569=28, 3583/726=27...(15) HZ2 TRP 72 - H GLU 41 far 0 85 0 - 4.1-8.5 H ILE 100 - H VAL 104 far 0 100 0 - 5.3-7.1 H TRP 72 - H GLU 41 far 0 62 0 - 6.7-8.9 QE PHE 47 - H GLU 41 far 0 85 0 - 7.6-10.4 H TRP 72 - H GLU 341 far 0 62 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 4.45 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 1.7-4.4 491=99, 1233/4.0=69, 1232/4.5=49, 529/4.8=38...(8) HE21 GLN 107 - H ARG 108 far 0 73 0 - 5.2-7.2 H SER 111 - H ARG 108 far 0 99 0 - 7.2-9.2 H SER 111 - H ARG 408 far 0 99 0 - 9.1-17.1 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 1.9-3.3 489/1.7=78, 3571=57, 3588/2.3=54, 3941/3919=44...(13) HA3 GLY 94 - HE22 GLN 407 far 0 95 0 - 6.7-22.7 HA GLU 113 - HE22 GLN 407 far 0 100 0 - 7.1-20.1 HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 7.6-15.6 HD3 PRO 58 - HE22 GLN 407 far 0 93 0 - 8.5-15.6 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.92: HA VAL 104 + HE21 GLN 107 OK 92 100 93 100 2.2-4.5 488/1.7=75, 3588/2.3=52, 3573=49, 3586/1239=36...(16) HA3 GLY 94 - HE21 GLN 407 far 0 99 0 - 6.0-23.8 HA GLU 113 - HE21 GLN 407 far 0 100 0 - 8.3-21.3 HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 8.4-15.0 HD3 PRO 58 - HE21 GLN 407 far 0 81 0 - 8.6-15.4 HD2 PRO 126 - HE21 GLN 407 far 0 63 0 - 9.7-28.0 Violated in 1 structures by 0.01 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.94: H GLY 106 + H GLN 107 OK 94 99 100 95 2.6-2.9 4.7=59, 4.6/509=29, 524/528=28, 3.6/527=28...(10) H ALA 102 - H GLN 107 far 0 99 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 4.37 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + H GLN 107 OK 99 99 100 100 1.7-4.4 487=94, 4.0/1233=66, 4.5/1232=47, 4.8/529=36...(8) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.6-2.9 4.7=100 HE21 GLN 107 + H GLY 106 OK 41 73 65 86 3.2-5.9 506/2.5=43, ~503=36, 6.6/490=35, 489/6.8=23...(6) Violated in 0 structures by 0.00 A. Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLY 106 OK 99 99 100 100 2.5-3.0 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 = 0.95: H VAL 104 + H GLN 105 OK 95 100 95 100 2.3-3.0 637=100, 726/1219=50, 728/3577=34, 3604/1216=26...(15) H ALA 115 - H GLN 405 far 0 73 0 - 5.8-16.9 H GLY 121 - H GLN 405 far 0 100 0 - 6.3-21.8 H ALA 115 - H GLN 105 far 0 73 0 - 7.2-10.2 H GLY 121 - H GLN 105 far 0 100 0 - 8.3-10.9 Violated in 6 structures by 0.03 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.86 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.9-4.9 486/637=88, 3.6/513=68, 3583/1219=65, 1794/1218=51...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.3-9.3 Violated in 1 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 5.35 A increased from 4.75 A): 1 out of 5 assignments used, quality = 0.97: HA ALA 102 + HE21 GLN 105 OK 97 100 98 100 3.8-5.3 1591=99, 1587/4.0=84, 497/1.7=76, 1594/6.5=43...(6) HA PRO 98 - HE21 GLN 105 far 2 63 3 - 5.3-10.0 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.5-12.2 HA PHE 50 - HE21 GLN 405 far 0 99 0 - 8.8-20.4 HD2 PRO 112 - HE21 GLN 405 far 0 100 0 - 9.5-20.0 Violated in 2 structures by 0.01 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 6 assignments used, quality = 0.85: HA ALA 102 + HE22 GLN 105 OK 85 98 88 100 3.3-5.8 1591/1.7=87, 1587/4.0=85, 513/6.5=46, 522/6.6=40 HA PRO 98 - HE22 GLN 105 far 0 83 0 - 6.0-9.8 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 8.4-18.7 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.1-12.7 HA PHE 50 - HE22 GLN 405 far 0 100 0 - 9.8-20.6 HA PRO 98 - HE22 GLN 405 far 0 83 0 - 9.9-17.5 Violated in 1 structures by 0.02 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 2.2-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.9 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 3 assignments used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 7.0-11.8 HD2 PRO 112 + H ARG 408 far 0 99 0 - 9.0-18.5 HA ALA 102 + H ARG 408 far 0 98 0 - 9.9-23.2 Violated in 20 structures by 5.82 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 0 out of 11 assignments used, quality = 0.00: HA GLN 105 - H ARG 108 poor 12 95 58 22 2.7-6.5 527/491=21 QA GLY 121 - H ARG 108 far 0 97 0 - 7.6-13.6 HB3 SER 111 - H ARG 408 far 0 99 0 - 7.9-19.5 QA GLY 127 - H ARG 408 far 0 85 0 - 8.0-30.7 HA GLN 91 - H ARG 408 far 0 89 0 - 8.8-22.5 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.2-11.1 HA GLN 105 - H ARG 408 far 0 95 0 - 9.4-19.1 QA GLY 127 - H ARG 108 far 0 85 0 - 9.6-21.1 HA PRO 112 - H ARG 108 far 0 99 0 - 9.6-12.7 QA GLY 121 - H ARG 408 far 0 97 0 - 9.6-22.6 HA PRO 112 - H ARG 408 far 0 99 0 - 9.7-15.8 Violated in 8 structures by 0.53 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.60: HD2 PRO 109 + H ARG 108 OK 60 78 93 83 2.0-4.1 4.8=54, 2.3/1247=35, 3707/491=21, 3940/1251=19 Violated in 2 structures by 0.01 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 108 far 0 87 0 - 9.9-20.5 Violated in 20 structures by 12.23 A. Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.36 A increased from 4.76 A): 2 out of 8 assignments used, quality = 1.00: QA GLY 106 + HE22 GLN 107 OK 100 100 100 100 2.8-5.3 506/1.7=77, ~1232=63, 4.4/504=59, 5.2/512=47...(10) HA ALA 115 + HE22 GLN 107 OK 30 95 35 91 4.7-7.4 3942/3919=70, 3937/3914=68 HA GLN 105 - HE22 GLN 107 poor 15 73 20 - 4.5-7.0 QA GLY 127 - HE22 GLN 107 far 4 87 5 - 4.6-17.9 QA GLY 121 - HE22 GLN 107 lone 0 65 33 1 4.3-8.4 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 7.3-10.8 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 9.0-20.1 HA ALA 116 - HE22 GLN 407 far 0 71 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.90: HA GLN 107 + HE22 GLN 107 OK 90 99 93 97 3.2-5.2 5.3=86, ~1232=52, 4.4/503=38, 9.0/512=17...(7) HA ARG 108 - HE22 GLN 107 far 2 87 3 - 5.1-8.4 HA LEU 122 - HE22 GLN 107 far 2 76 3 - 4.9-9.8 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 9.0-12.7 Violated in 2 structures by 0.03 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 - 7.1-14.6 QD ARG 124 + HE21 GLN 407 far 0 97 0 - 9.1-24.6 Violated in 20 structures by 6.72 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.50 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.92: QA GLY 106 + HE21 GLN 107 OK 92 100 95 98 2.8-5.4 ~1232=66, 503/1.7=64, 7.3/489=38, 8.0=33...(8) HA GLN 105 - HE21 GLN 107 far 7 89 8 - 5.0-8.2 HA ALA 115 - HE21 GLN 107 far 6 83 8 - 5.0-8.9 QA GLY 127 - HE21 GLN 107 far 5 97 5 - 3.9-17.3 QA GLY 121 - HE21 GLN 107 lone 1 83 53 1 3.7-8.3 Violated in 2 structures by 0.03 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.13 A increased from 4.83 A): 2 out of 4 assignments used, quality = 0.88: HA ARG 103 + HE21 GLN 107 OK 73 100 85 85 3.2-6.5 5.3/489=52, 3.0/1238=44, 4.5/3584=24, ~1243=18 HA LEU 118 + HE21 GLN 107 OK 57 99 63 91 3.4-6.5 3.0/1239=72, 887/3915=40, 3.9/3920=33, 3570/489=17 HA PRO 98 - HE21 GLN 407 far 0 73 0 - 7.6-24.4 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 9.9-12.9 Violated in 2 structures by 0.04 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 5.35 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.94: HA GLN 107 + HE21 GLN 107 OK 94 99 95 100 4.2-5.7 5.3=100 HA LEU 122 - HE21 GLN 107 far 9 76 13 - 4.3-8.1 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.5-9.1 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 8.5-11.6 Violated in 2 structures by 0.02 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 3.9-4.5 3.5/1235=74, 3.6/528=71, 4.6/490=63, 1216/6.2=49...(9) 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 4 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 59 - HE21 GLN 407 far 0 96 0 - 7.2-20.5 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 9.0-13.2 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.6-13.0 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 2 assignments used, quality = 0.69: H GLN 105 + HE22 GLN 107 OK 69 92 78 97 4.4-5.7 3.6/488=80, 5.2/503=39, 4.4/1243=36, 3.5/3579=31...(7) H GLN 105 - HE22 GLN 407 far 0 92 0 - 9.6-19.4 Violated in 9 structures by 0.03 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.30 A increased from 3.82 A): 1 out of 4 assignments used, quality = 0.91: HA ALA 102 + H GLN 105 OK 91 98 93 100 3.0-4.4 1594=98, 1587/1216=75, 1586/1219=54, 3.6/495=47...(11) HA PRO 98 - H GLN 105 far 0 83 0 - 6.3-9.1 HA GLU 99 - H GLN 105 far 0 97 0 - 9.2-10.4 HA PRO 98 - H GLN 405 far 0 83 0 - 9.2-19.5 Violated in 5 structures by 0.05 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 13 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.6-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.4-4.8 QA GLY 121 - H GLN 405 far 0 100 0 - 6.1-21.3 QA GLY 127 - H GLN 405 far 0 97 0 - 8.0-28.1 QA GLY 121 - H GLN 105 far 0 100 0 - 8.1-11.1 HB3 SER 111 - H GLN 405 far 0 92 0 - 8.6-20.7 HA PRO 112 - H GLN 405 far 0 100 0 - 8.6-15.8 QA GLY 127 - H GLN 105 far 0 97 0 - 8.6-20.9 HA GLN 91 - H GLN 405 far 0 98 0 - 8.8-19.1 HA PHE 92 - H GLN 105 far 0 93 0 - 9.4-12.4 HA PHE 92 - H GLN 405 far 0 93 0 - 9.6-15.7 HA PRO 112 - H GLN 105 far 0 100 0 - 9.7-12.2 HA GLN 91 - H GLN 105 far 0 98 0 - 9.8-15.9 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 8 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 113 - H GLN 405 far 0 100 0 - 4.6-19.4 HA3 GLY 94 - H GLN 405 far 0 95 0 - 4.6-17.9 HA3 GLY 94 - H GLN 105 far 0 95 0 - 6.2-12.3 HD2 PRO 126 - H GLN 405 far 0 81 0 - 6.8-28.7 HD2 PRO 97 - H GLN 105 far 0 89 0 - 8.3-11.6 HD3 PRO 58 - H GLN 405 far 0 93 0 - 8.5-12.8 HA VAL 104 - H GLN 405 far 0 100 0 - 10.0-17.1 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 = 0.81: HA GLN 101 + H GLN 105 OK 81 85 95 100 3.2-5.1 738/637=84, 3597/1219=79, 3598/3577=60, 5.4/513=52...(7) HD3 PRO 109 - H GLN 105 far 13 85 15 - 5.0-7.3 Violated in 2 structures by 0.01 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 5.50 A increased from 4.94 A): 1 out of 12 assignments used, quality = 0.56: HA GLN 105 + HE21 GLN 105 OK 56 83 68 100 2.0-5.8 5.4=100 QA GLY 121 - HE21 GLN 405 lone 0 89 28 1 2.3-21.7 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 5.8-14.3 QA GLY 127 - HE21 GLN 405 far 0 68 0 - 6.2-28.7 HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.5-11.1 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 7.0-12.0 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 7.1-21.3 HA GLN 91 - HE21 GLN 405 far 0 73 0 - 7.3-18.2 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 7.4-16.1 HA PHE 92 - HE21 GLN 405 far 0 100 0 - 8.1-14.4 HA GLN 105 - HE21 GLN 405 far 0 83 0 - 8.4-18.0 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 9.0-13.3 Violated in 10 structures by 0.11 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 88 + HE21 GLN 105 far 0 87 0 - 9.8-18.1 Violated in 20 structures by 9.95 A. Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD3 ARG 108 + HE21 GLN 105 far 0 99 0 - 6.6-13.4 Violated in 20 structures by 5.86 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 14 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.7-4.6 5.4=100 QA GLY 121 - HE22 GLN 405 far 5 97 5 - 3.8-21.0 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 6.6-13.0 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 6.6-10.7 HB3 SER 111 - HE22 GLN 405 far 0 99 0 - 6.6-20.2 HA GLN 91 - HE22 GLN 405 far 0 89 0 - 6.7-16.6 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 6.9-15.0 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.0-10.8 QA GLY 127 - HE22 GLN 405 far 0 85 0 - 7.2-28.1 HA PHE 92 - HE22 GLN 405 far 0 99 0 - 7.7-14.0 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 7.7-11.7 HA GLN 105 - HE22 GLN 405 far 0 95 0 - 8.8-16.6 HB3 SER 111 - HE22 GLN 105 far 0 99 0 - 9.3-14.9 QA GLY 121 - HE22 GLN 105 far 0 97 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.52: HA LEU 93 + HE22 GLN 105 OK 36 97 45 83 4.0-6.3 391/1231=72, 3.9/1230=35, 5.3/3302=5 HA2 GLY 94 + HE22 GLN 105 OK 24 92 43 61 2.7-11.2 6.2/1231=44, 6.2/1230=23, 3302=9 HA2 GLY 94 - HE22 GLN 405 lone 1 92 45 3 3.7-15.6 3302=2 HA LEU 93 - HE22 GLN 405 far 0 97 0 - 7.7-11.3 HA LEU 45 - HE22 GLN 105 far 0 81 0 - 9.3-22.4 HD3 PRO 126 - HE22 GLN 405 far 0 97 0 - 9.6-30.0 Violated in 13 structures by 0.55 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 1 out of 3 assignments used, quality = 0.87: HA ALA 102 + H GLY 106 OK 87 98 90 98 3.7-5.2 1587/4.0=77, 513/4.6=60, 1586/5.6=46, 1591/6.6=33...(6) HA PRO 98 - H GLY 106 far 0 83 0 - 8.1-10.6 HA GLU 99 - H GLY 106 far 0 97 0 - 9.8-10.8 Violated in 3 structures by 0.03 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 3.4-3.6 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 406 far 0 100 0 - 6.2-30.1 QA GLY 121 - H GLY 406 far 0 100 0 - 6.9-22.6 QA GLY 121 - H GLY 106 far 0 100 0 - 7.3-12.0 QA GLY 127 - H GLY 106 far 0 100 0 - 8.0-20.9 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 97 3.5-4.7 528/490=73, 6.8=49, ~3609=34, 3588/6.9=30...(7) QA GLY 128 - H GLY 406 far 6 78 8 - 3.8-27.9 HD2 PRO 126 - H GLY 406 far 0 99 0 - 5.8-30.1 HA3 GLY 94 - H GLY 406 far 0 63 0 - 6.8-20.6 HA GLU 113 - H GLY 406 far 0 87 0 - 7.0-21.5 QA GLY 128 - H GLY 106 far 0 78 0 - 7.1-21.1 HA3 GLY 94 - H GLY 106 far 0 63 0 - 8.5-15.1 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 3.9-5.1 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 2 assignments used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 6.0-7.7 HD2 PRO 112 + H GLN 407 far 0 99 0 - 10.0-19.9 Violated in 20 structures by 3.31 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.96: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.6-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 75 100 85 89 3.2-3.6 3.6/490=39, 3.0/509=29, 4.7/1235=26, 500/491=23...(10) QA GLY 121 - H GLN 107 far 0 100 0 - 7.2-11.4 QA GLY 127 - H GLN 407 far 0 100 0 - 7.5-29.9 QA GLY 127 - H GLN 107 far 0 100 0 - 8.3-20.8 QA GLY 121 - H GLN 407 far 0 100 0 - 9.1-22.4 HB3 SER 111 - H GLN 407 far 0 78 0 - 9.5-20.4 HA GLN 91 - H GLN 407 far 0 100 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.41 A increased from 4.15 A): 1 out of 8 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 98 99 3.3-4.4 2.3/1235=75, 3.6/509=47, 524/490=40, 3588/1232=34...(11) QA GLY 128 - H GLN 407 far 0 78 0 - 4.6-27.9 HA GLU 113 - H GLN 407 far 0 87 0 - 6.3-20.6 HA3 GLY 94 - H GLN 407 far 0 63 0 - 6.4-22.0 QA GLY 128 - H GLN 107 far 0 78 0 - 7.0-20.1 HD2 PRO 126 - H GLN 407 far 0 99 0 - 8.5-30.1 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.1-10.8 HA3 GLY 94 - H GLN 107 far 0 63 0 - 9.9-16.2 Violated in 2 structures by 0.01 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 = 0.87: HD3 PRO 109 + H GLN 107 OK 87 97 90 99 3.6-5.3 1.8/3707=71, 4.8/491=57, 3616/3.3=56, 3708=53...(7) Violated in 3 structures by 0.02 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 103 + H GLN 107 far 2 87 3 - 5.3-8.1 QD ARG 124 + H GLN 407 far 0 100 0 - 8.6-26.6 Violated in 19 structures by 1.44 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 3 assignments used, quality = 0.84: H VAL 119 + H LEU 118 OK 84 100 95 88 2.2-2.9 1310/4.0=26, 4.6=24, 3969/8239=22, 1311/4.0=21...(13) H VAL 119 - H ARG 123 far 0 46 0 - 5.9-7.9 H VAL 119 - H LEU 418 far 0 100 0 - 7.6-13.2 Violated in 1 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 2.5-3.0 599=100, 4.1/1312=39, 806/3979=38, 4.3/1309=32...(11) H ASP 120 - H VAL 419 far 0 100 0 - 8.7-13.0 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 = 0.93: H ALA 116 + H ALA 117 OK 93 100 95 98 2.2-3.1 631=85, 2.9/1294=47, 982/1295=37, 1693/1695=27...(11) H GLN 59 - H ALA 417 far 0 85 0 - 4.0-11.5 H GLN 59 - H ALA 117 far 0 85 0 - 5.4-9.0 H ALA 116 - H ALA 417 far 0 100 0 - 5.7-10.7 H GLN 101 - H ALA 417 far 0 96 0 - 5.9-18.9 H GLY 127 - H ALA 117 far 0 85 0 - 7.9-19.7 H LEU 89 - H ALA 417 far 0 100 0 - 8.8-14.3 H GLN 101 - H ALA 117 far 0 96 0 - 9.1-12.1 Violated in 6 structures by 0.03 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.76: H GLU 114 + H ALA 115 OK 76 100 88 87 1.9-3.3 1277/3859=33, 4.7=25, 3864/3865=19, 1276/4.9=17...(15) H GLU 114 - H ALA 415 far 0 100 0 - 3.9-11.1 H LEU 118 - H ALA 115 far 0 100 0 - 4.1-5.0 H LEU 118 - H ALA 415 far 0 100 0 - 8.2-12.9 Violated in 1 structures by 0.04 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.96: H GLU 113 + H GLU 114 OK 96 99 98 99 1.5-3.2 536=86, 1268/4.2=35, 1266/4.9=23, 543/534=23...(19) H GLY 110 - H GLU 414 far 0 100 0 - 3.4-13.4 H GLY 110 - H GLU 114 far 0 100 0 - 5.1-6.1 H GLU 113 - H GLU 414 far 0 99 0 - 5.9-10.8 Violated in 1 structures by 0.01 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 1.5-3.2 535=99, 4.2/1268=40, 534/543=27, 4.9/1266=26...(21) H GLU 114 - H GLU 413 far 0 100 0 - 5.9-10.8 H LEU 118 - H GLU 113 far 0 100 0 - 7.0-8.6 H LEU 118 - H GLU 413 far 0 100 0 - 8.4-14.4 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 = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 1.8-2.7 538=81, 4.0/1261=32, 3.6/553=28, 559/3.0=24...(16) H GLU 113 - H SER 411 far 0 99 0 - 3.8-11.8 H GLU 113 - H SER 111 far 0 99 0 - 4.0-6.3 H GLY 110 - H SER 411 far 0 100 0 - 7.1-11.7 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 1.8-2.7 537=99, 1261/4.0=37, 553/3.6=33, 3.0/559=29...(16) H GLN 107 - H GLY 110 far 0 92 0 - 6.9-8.8 H SER 111 - H GLY 410 far 0 99 0 - 7.1-11.7 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.35: H GLU 114 + H GLY 110 OK 35 100 35 100 5.1-6.1 563/537=83, 534/540=66, 4.9/1252=53, 572/559=44...(10) H GLU 114 - H GLY 410 poor 17 100 23 77 3.4-13.4 4.9/1253=62, 4.2/1255=26, 4.9/3818=8, 4.2/3829=8 H LEU 118 - H GLY 110 far 0 98 0 - 7.8-9.1 H LEU 118 - H GLY 410 far 0 98 0 - 8.5-16.1 Violated in 17 structures by 0.32 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.48 A increased from 5.16 A): 1 out of 4 assignments used, quality = 0.87: H ALA 115 + H GLY 110 OK 87 95 93 100 3.9-5.7 1283/4.0=77, 542/537=76, 4.9/1252=53, 3704/4.0=51...(14) H ALA 115 - H GLY 410 far 2 95 3 - 5.5-12.2 H GLN 91 - H GLY 410 far 0 90 0 - 5.7-15.8 H GLN 91 - H GLY 110 far 0 90 0 - 8.5-12.5 Violated in 2 structures by 0.01 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.87: H GLU 114 + H SER 111 OK 87 100 88 100 3.5-4.9 563=100, 3.4/3857=70, 534/542=61, 572/3.0=53...(12) H GLU 114 - H SER 411 far 0 100 0 - 4.8-11.5 H LEU 118 - H SER 111 far 0 100 0 - 7.8-8.9 H LEU 118 - H SER 411 far 0 100 0 - 9.7-14.4 Violated in 5 structures by 0.03 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.70 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.97: H ALA 115 + H SER 111 OK 97 100 98 100 3.4-4.7 566=98, 3859/3857=72, 534/563=70, 1284/1263=61...(13) H GLN 91 - H SER 411 far 0 73 0 - 5.8-14.8 H ALA 115 - H SER 411 far 0 100 0 - 6.5-10.2 H GLN 91 - H SER 111 far 0 73 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 5.30 A increased from 4.47 A): 1 out of 5 assignments used, quality = 0.97: H ALA 115 + H GLU 113 OK 97 100 98 100 3.2-5.3 534/535=96, 3804/3.5=65, 565/544=62, 3.6/3875=57...(17) H ALA 115 - H GLU 413 far 15 100 15 - 4.0-12.5 H GLN 91 - H GLU 413 far 0 73 0 - 7.3-11.9 H GLN 91 - H GLU 113 far 0 73 0 - 8.2-11.1 H VAL 104 - H GLU 413 far 0 73 0 - 9.0-19.8 Violated in 1 structures by 0.02 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 = 0.70: H ALA 116 + H GLU 113 OK 70 100 70 100 4.2-5.7 634=100, 2.9/1271=71, 565/543=69, ~1623=56...(17) H LEU 89 - H GLU 413 poor 20 100 20 - 4.7-9.2 H ALA 116 - H GLU 413 far 2 100 3 - 5.6-11.1 H LEU 89 - H GLU 113 far 0 100 0 - 5.8-9.3 H GLN 59 - H GLU 413 far 0 85 0 - 7.5-13.5 H GLN 59 - H GLU 113 far 0 85 0 - 8.5-11.9 Violated in 11 structures by 0.26 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 = 0.90: HA SER 111 + H GLU 113 OK 90 100 90 100 3.7-5.4 3.0/550=86, 3732/549=80, 572/535=64, 3.8/3816=56...(11) HA SER 111 - H GLU 413 far 12 100 13 - 3.7-9.7 Violated in 5 structures by 0.06 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 14 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.7-2.9 2.9=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.9-4.4 HA LEU 62 - H GLU 413 far 0 83 0 - 4.0-12.0 HD3 PRO 112 - H GLU 413 far 0 100 0 - 4.6-7.7 HA GLU 113 - H GLU 413 far 0 100 0 - 4.7-10.1 HA LEU 62 - H GLU 113 far 0 83 0 - 5.3-10.2 HA2 GLY 110 - H GLU 413 far 0 87 0 - 5.4-14.2 HA2 GLY 110 - H GLU 113 far 0 87 0 - 6.9-9.1 HA ARG 66 - H GLU 413 far 0 100 0 - 7.6-15.4 HA VAL 104 - H GLU 413 far 0 100 0 - 7.9-19.0 HA3 GLY 94 - H GLU 413 far 0 95 0 - 8.0-17.1 HA ARG 66 - H GLU 113 far 0 100 0 - 9.2-13.2 HD3 PRO 58 - H GLU 413 far 0 93 0 - 9.4-15.0 HA VAL 104 - H GLU 113 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 2 out of 12 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 2.9-3.6 3.5=100 HB3 SER 111 + H GLU 113 OK 40 92 45 97 3.4-5.4 1.8/550=72, 3733/549=40, 3.0/545=37, 4.9/3816=25...(11) HA PRO 112 - H GLU 413 far 2 100 3 - 2.9-7.7 HB3 SER 111 - H GLU 413 far 0 92 0 - 5.3-11.2 HA GLN 105 - H GLU 413 far 0 100 0 - 5.9-18.4 HA GLN 59 - H GLU 413 far 0 76 0 - 6.1-12.1 HA GLN 59 - H GLU 113 far 0 76 0 - 6.7-10.9 HA PHE 92 - H GLU 413 far 0 93 0 - 6.8-12.2 HA GLN 91 - H GLU 413 far 0 98 0 - 7.1-14.5 HA PHE 92 - H GLU 113 far 0 93 0 - 7.9-11.3 HA GLN 82 - H GLU 413 far 0 68 0 - 8.8-19.2 QA GLY 106 - H GLU 413 far 0 65 0 - 9.5-20.3 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 6 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.7-3.7 2.3/3814=44, 3815=42, 3763/550=40, 1.8/3816=38...(13) HA ALA 63 - H GLU 413 far 2 71 3 - 3.2-15.1 HD2 PRO 112 - H GLU 413 far 0 99 0 - 5.1-8.7 HA ALA 63 - H GLU 113 far 0 71 0 - 6.8-12.6 HA GLN 64 - H GLU 413 far 0 99 0 - 7.4-18.4 HA ALA 102 - H GLU 413 far 0 99 0 - 9.9-22.6 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 6 assignments used, quality = 0.84: HB2 SER 111 + H GLU 113 OK 84 100 88 97 2.1-4.4 3736=69, 3763/549=46, 3.0/545=39, 3762/3816=28...(9) HB2 SER 111 - H GLU 413 far 0 100 0 - 4.8-10.7 HA ARG 108 - H GLU 413 far 0 100 0 - 6.2-17.9 HA ALA 61 - H GLU 413 far 0 100 0 - 7.5-16.5 HA ARG 108 - H GLU 113 far 0 100 0 - 9.8-12.4 HA ALA 61 - H GLU 113 far 0 100 0 - 9.9-14.3 Violated in 4 structures by 0.13 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 - 6.1-9.5 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.59 A increased from 3.87 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 109 + H SER 111 OK 94 97 98 100 3.8-4.6 2.3/1261=86, 3.6/537=78, 2.3/3702=65, 3856/3857=59...(11) Violated in 1 structures by 0.02 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 2.6-3.9 3.8=100 HB2 SER 111 - H SER 411 far 0 100 0 - 4.2-11.4 HA ARG 108 - H SER 111 far 0 100 0 - 6.2-7.3 HA ARG 108 - H SER 411 far 0 100 0 - 7.5-16.5 HA GLN 107 - H SER 111 far 0 90 0 - 9.3-11.1 Violated in 1 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 4.7-6.3 HA GLU 114 + H SER 411 far 0 100 0 - 6.1-13.5 HA ALA 63 + H SER 411 far 0 85 0 - 8.1-17.1 HA GLU 85 + H SER 411 far 0 98 0 - 9.2-14.3 HA GLU 85 + H SER 111 far 0 98 0 - 9.3-12.7 Violated in 20 structures by 1.53 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 2.2-3.1 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.7-5.5 HB3 SER 111 - H SER 411 far 0 100 0 - 5.7-11.4 HA PRO 112 - H SER 411 far 0 93 0 - 6.0-9.0 HA GLN 91 - H SER 411 far 0 73 0 - 6.1-17.4 HA PHE 92 - H SER 411 far 0 100 0 - 7.3-15.2 HA GLN 105 - H SER 111 far 0 83 0 - 7.5-10.4 HA GLN 105 - H SER 411 far 0 83 0 - 8.3-17.7 HA PHE 92 - H SER 111 far 0 100 0 - 8.7-12.5 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 2.9-3.5 3.5=100 HA GLU 113 - H SER 411 far 4 87 5 - 2.6-13.3 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.5-5.1 HD3 PRO 112 - H SER 411 far 0 97 0 - 5.5-9.4 HA GLU 113 - H SER 111 far 0 87 0 - 6.6-7.6 HA2 GLY 110 - H SER 411 far 0 100 0 - 7.3-11.8 HA3 GLY 94 - H SER 411 far 0 63 0 - 7.7-18.8 HA VAL 104 - H SER 111 far 0 85 0 - 8.3-11.2 QA GLY 128 - H SER 111 far 0 78 0 - 9.8-22.7 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 4.4-4.9 3.0/537=96, 3737/1258=57, 6.4=53, ~3722=44...(8) HA SER 111 - H GLY 410 far 0 90 0 - 5.8-11.1 Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.3-3.6 3.6=100 HA PRO 109 - H GLY 410 far 0 97 0 - 8.7-14.7 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 6 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.5 2.9=100 HB2 SER 111 - H GLY 410 far 2 95 3 - 3.5-13.3 HA ARG 108 - H GLY 110 far 0 85 0 - 3.9-5.2 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.0-6.2 HA3 GLY 110 - H GLY 410 far 0 90 0 - 7.4-12.1 HA ARG 108 - H GLY 410 far 0 85 0 - 9.6-15.3 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 10 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-3.0 2.9=100 HA GLU 113 - H GLY 410 far 2 87 3 - 2.7-14.6 HD3 PRO 112 - H GLY 410 far 0 97 0 - 5.9-11.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.1-7.1 HA3 GLY 94 - H GLY 410 far 0 63 0 - 6.3-18.8 HA VAL 104 - H GLY 110 far 0 85 0 - 7.2-9.7 HA GLU 113 - H GLY 110 far 0 87 0 - 8.2-9.4 HA2 GLY 110 - H GLY 410 far 0 100 0 - 9.0-12.8 QA GLY 128 - H GLY 410 far 0 78 0 - 9.1-27.4 QA GLY 128 - H GLY 110 far 0 78 0 - 10.0-23.0 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.41 A increased from 3.92 A): 1 out of 4 assignments used, quality = 0.82: H SER 111 + H GLU 114 OK 82 100 83 100 3.5-4.9 541=94, 3857/3.4=68, 542/534=58, 3.0/572=51...(12) H SER 111 - H GLU 414 far 0 100 0 - 4.8-11.5 H GLN 107 - H GLU 414 far 0 99 0 - 7.4-19.3 H GLN 107 - H GLU 114 far 0 99 0 - 9.9-12.4 Violated in 5 structures by 0.06 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 5.19 A increased from 4.15 A): 2 out of 4 assignments used, quality = 0.99: H GLU 113 + H ALA 115 OK 95 100 95 100 3.2-5.3 536/534=94, 543=93, 3.5/3804=66, 544/565=59...(17) H GLY 110 + H ALA 115 OK 82 97 85 100 3.9-5.7 540=77, 4.0/1283=76, 537/542=70, 4.0/3704=66...(15) H GLU 113 - H ALA 415 far 10 100 10 - 4.0-12.5 H GLY 110 - H ALA 415 far 0 97 0 - 5.5-12.2 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 = 0.91: H ALA 116 + H ALA 115 OK 91 100 93 99 2.1-3.4 630=87, 982/2.9=56, 3860/3859=22, 3894/3.0=22...(14) H ALA 116 - H ALA 415 far 0 100 0 - 5.2-10.2 H GLN 59 - H ALA 415 far 0 85 0 - 6.3-12.9 H LEU 89 - H ALA 415 far 0 100 0 - 7.3-12.5 H GLN 59 - H ALA 115 far 0 85 0 - 8.0-11.5 H LEU 89 - H ALA 115 far 0 100 0 - 8.5-11.2 H GLN 101 - H ALA 415 far 0 96 0 - 9.7-18.1 Violated in 6 structures by 0.03 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 4.73 A increased from 3.98 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.4-4.7 542=100, 3857/3859=72, 563/534=71, 1263/1284=62...(14) H SER 111 - H ALA 415 far 0 100 0 - 6.5-10.2 H GLN 107 - H ALA 115 far 0 99 0 - 7.5-10.7 H GLN 107 - H ALA 415 far 0 99 0 - 8.4-17.3 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 0 out of 13 assignments used, quality = 0.00: HA GLU 113 - H ALA 115 poor 20 100 20 - 3.5-5.4 HA GLU 113 - H ALA 415 poor 13 100 33 39 1.6-12.9 3837/8310=22, ~1270=6, ~1683=6, ~1692=5...(6) HA3 GLY 94 - H ALA 415 far 0 95 0 - 5.3-17.0 HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.5-7.1 HA VAL 104 - H ALA 115 far 0 100 0 - 5.8-8.5 HA2 GLY 110 - H ALA 115 far 0 87 0 - 6.2-7.7 HA LEU 62 - H ALA 415 far 0 83 0 - 6.2-12.6 HD3 PRO 112 - H ALA 415 far 0 100 0 - 6.7-11.1 HA2 GLY 110 - H ALA 415 far 0 87 0 - 7.7-13.1 HD3 PRO 58 - H ALA 415 far 0 93 0 - 7.7-13.0 HA VAL 104 - H ALA 415 far 0 100 0 - 7.9-15.7 HA LEU 62 - H ALA 115 far 0 83 0 - 8.2-11.3 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.0-13.8 Violated in 11 structures by 0.23 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 3.3-3.6 3.6=100 HA GLU 114 - H ALA 415 far 0 100 0 - 4.1-12.4 HA ALA 63 - H ALA 415 far 0 96 0 - 5.9-16.6 HD2 PRO 58 - H ALA 415 far 0 100 0 - 7.2-14.1 HA LEU 96 - H ALA 415 far 0 76 0 - 9.5-15.9 HD2 PRO 58 - H ALA 115 far 0 100 0 - 9.7-13.7 HA GLU 85 - H ALA 415 far 0 90 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 1 out of 15 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.6-2.9 3.0=100 HA ALA 115 - H ALA 415 far 0 95 0 - 4.6-10.6 HA ALA 116 - H ALA 115 far 0 71 0 - 4.7-5.8 HA GLN 105 - H ALA 415 far 0 73 0 - 5.5-16.5 HA GLN 59 - H ALA 415 far 0 99 0 - 5.9-13.1 HA GLN 105 - H ALA 115 far 0 73 0 - 6.5-9.7 HA LEU 89 - H ALA 115 far 0 93 0 - 6.8-9.2 HA ALA 116 - H ALA 415 far 0 71 0 - 6.9-11.5 HA LEU 89 - H ALA 415 far 0 93 0 - 6.9-10.7 HA GLN 91 - H ALA 415 far 0 83 0 - 7.2-16.3 HA GLN 59 - H ALA 115 far 0 99 0 - 7.4-11.2 QA GLY 127 - H ALA 115 far 0 87 0 - 8.6-21.6 QA GLY 121 - H ALA 115 far 0 65 0 - 9.1-10.9 QA GLY 106 - H ALA 115 far 0 100 0 - 9.3-11.7 QA GLY 106 - H ALA 415 far 0 100 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 1 out of 7 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.6-2.9 3.0=100 HA ALA 63 - H GLU 414 far 0 100 0 - 4.3-17.0 HA GLU 114 - H GLU 414 far 0 97 0 - 7.3-11.4 HA GLU 85 - H GLU 414 far 0 73 0 - 7.6-15.9 HA GLN 64 - H GLU 414 far 0 76 0 - 8.8-19.7 HD2 PRO 58 - H GLU 414 far 0 99 0 - 9.1-15.4 HA ALA 63 - H GLU 114 far 0 100 0 - 9.1-14.1 Violated in 0 structures by 0.00 A. Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.1-3.6 3.6=100 HA GLU 113 - H GLU 414 far 2 100 3 - 3.9-11.4 HD3 PRO 112 - H GLU 114 far 0 96 0 - 4.8-6.1 HA LEU 62 - H GLU 414 far 0 95 0 - 5.3-13.3 HA2 GLY 110 - H GLU 414 far 0 71 0 - 5.6-14.1 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.4-7.7 HD3 PRO 112 - H GLU 414 far 0 96 0 - 6.8-9.4 HA VAL 104 - H GLU 414 far 0 100 0 - 7.2-17.8 HA LEU 62 - H GLU 114 far 0 95 0 - 7.3-10.8 HA3 GLY 94 - H GLU 414 far 0 99 0 - 7.6-18.7 HA VAL 104 - H GLU 114 far 0 100 0 - 8.1-10.6 HD3 PRO 58 - H GLU 414 far 0 81 0 - 8.6-15.0 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 = 0.95: HA SER 111 + H GLU 114 OK 95 100 95 100 4.4-5.9 3.0/563=80, 545/535=64, 4.8/3803=47, ~3857=44...(13) HA SER 111 - H GLU 414 far 0 100 0 - 5.4-9.8 Violated in 1 structures by 0.04 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 109 + H ALA 115 far 17 100 18 - 4.0-6.5 HA PRO 109 + H ALA 415 far 0 100 0 - 8.1-13.3 Violated in 20 structures by 1.23 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 = 0.93: H LEU 118 + H ALA 117 OK 93 100 100 93 1.8-3.0 1694/1695=55, 4.6=33, 3912/1293=22, 1303/1292=22...(13) H GLU 114 - H ALA 117 far 0 98 0 - 4.1-5.5 H LEU 118 - H ALA 417 far 0 100 0 - 7.5-12.4 H GLU 114 - H ALA 417 far 0 98 0 - 8.2-11.6 Violated in 2 structures by 0.01 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 1 out of 14 assignments used, quality = 0.21: HA GLU 113 + H ALA 117 OK 21 71 35 87 2.9-6.0 1623/1294=60, 5.4/577=33, 1696/2.9=31, 3824/533=23 HD3 PRO 58 - H ALA 417 far 0 99 0 - 4.9-11.2 HA GLU 113 - H ALA 417 far 0 71 0 - 5.0-12.2 HA VAL 104 - H ALA 117 far 0 68 0 - 5.7-8.0 HA VAL 104 - H ALA 417 far 0 68 0 - 6.3-18.0 QA GLY 128 - H ALA 117 far 0 92 0 - 6.4-17.4 HD3 PRO 58 - H ALA 117 far 0 99 0 - 6.7-10.9 HD2 PRO 97 - H ALA 417 far 0 100 0 - 7.4-16.6 HD2 PRO 126 - H ALA 117 far 0 100 0 - 7.8-17.8 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.8-10.7 HD2 PRO 97 - H ALA 117 far 0 100 0 - 8.9-13.6 HA GLU 54 - H ALA 417 far 0 99 0 - 9.1-18.0 HD3 PRO 98 - H ALA 417 far 0 96 0 - 9.5-22.0 HA2 GLY 110 - H ALA 117 far 0 100 0 - 9.7-11.4 Violated in 15 structures by 0.63 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 6 assignments used, quality = 0.97: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.1-3.6 3.6=100 HA ALA 115 + H ALA 117 OK 34 73 48 98 3.0-4.9 2.1/1295=70, 3.6/533=58, 5.0/1294=35, 8121/574=25...(12) HA ALA 115 - H ALA 417 far 0 73 0 - 4.4-13.7 HA ALA 116 - H ALA 417 far 0 96 0 - 5.7-10.0 HA LEU 89 - H ALA 117 far 0 76 0 - 8.9-11.2 HA LEU 89 - H ALA 417 far 0 76 0 - 9.3-11.7 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 11 assignments used, quality = 0.66: HA GLU 114 + H ALA 117 OK 66 73 95 94 3.3-4.5 4.9/1295=52, 5.4/575=42, 2062/1296=40, 6.9/533=30...(8) HA ALA 63 - H ALA 417 far 5 97 5 - 4.3-16.8 HD2 PRO 58 - H ALA 417 far 4 83 5 - 4.3-11.7 HA ALA 102 - H ALA 417 far 0 81 0 - 4.9-22.2 HD2 PRO 58 - H ALA 117 far 0 83 0 - 6.9-10.8 HA GLN 64 - H ALA 417 far 0 98 0 - 7.7-19.1 HD2 PRO 112 - H ALA 117 far 0 78 0 - 7.8-10.2 HA GLU 114 - H ALA 417 far 0 73 0 - 8.4-12.4 HA ALA 63 - H ALA 117 far 0 97 0 - 9.2-15.2 HA TYR 52 - H ALA 417 far 0 97 0 - 9.6-15.8 HD2 PRO 112 - H ALA 417 far 0 78 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.6-2.9 3.0=100 HA GLU 60 - H ALA 417 far 0 99 0 - 3.8-16.4 HA2 GLY 57 - H ALA 417 far 0 81 0 - 4.1-13.6 HA THR 56 - H ALA 417 far 0 73 0 - 8.0-17.9 HA ALA 117 - H ALA 417 far 0 96 0 - 8.7-12.3 HA2 GLY 57 - H ALA 117 far 0 81 0 - 8.7-12.9 HA GLU 60 - H ALA 117 far 0 99 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 5.04 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.73: H ARG 44 + H ALA 42 OK 73 87 85 99 3.8-5.1 160/3.6=79, 121/4.6=67, 6.0/700=53, 716/5.8=52...(6) Violated in 6 structures by 0.05 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 7 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 17 97 18 - 3.1-5.0 HA ALA 43 - H ALA 42 far 0 100 0 - 5.0-5.5 HA LEU 68 - H ALA 42 far 0 92 0 - 8.2-10.0 HA LEU 68 - H ALA 342 far 0 92 0 - 8.3-11.5 HA ALA 43 - H ALA 342 far 0 100 0 - 8.8-17.3 HA GLU 90 - H ALA 342 far 0 92 0 - 9.8-19.9 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 92 + H VAL 119 far 0 99 0 - 5.2-6.3 QE PHE 92 + H VAL 419 far 0 99 0 - 6.8-9.0 Violated in 20 structures by 1.13 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 2.6-2.8 3.0=100 HA VAL 119 - H VAL 419 far 0 100 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 2 out of 9 assignments used, quality = 0.41: HA ALA 115 + H VAL 119 OK 25 99 30 82 2.8-5.3 586/531=34, 3942/5.0=31, 3937/5.0=27, 3888/4.8=25...(6) HA ALA 116 + H VAL 119 OK 22 87 40 64 3.1-4.9 3883/3969=31, 624/599=25, 1759/3979=17, 8121/531=16 QA GLY 127 - H VAL 119 far 0 71 0 - 5.7-17.2 HA ALA 116 - H VAL 419 far 0 87 0 - 5.9-11.1 HA GLN 59 - H VAL 419 far 0 95 0 - 6.8-13.7 HA GLN 59 - H VAL 119 far 0 95 0 - 7.1-11.1 QA GLY 106 - H VAL 119 far 0 98 0 - 7.7-9.8 HA ALA 115 - H VAL 419 far 0 99 0 - 8.6-12.5 QA GLY 106 - H VAL 419 far 0 98 0 - 9.6-19.1 Violated in 1 structures by 0.02 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.4-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 0 100 0 - 5.5-12.5 HA ARG 103 - H VAL 119 far 0 71 0 - 6.1-8.8 HA GLU 60 - H VAL 419 far 0 90 0 - 6.1-16.2 HA2 GLY 57 - H VAL 119 far 0 100 0 - 7.2-13.5 HA LEU 118 - H VAL 419 far 0 92 0 - 9.8-14.5 HA ARG 103 - H VAL 419 far 0 71 0 - 9.9-20.0 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 4.19 A increased from 3.72 A): 2 out of 14 assignments used, quality = 0.92: HA ALA 115 + H LEU 118 OK 89 99 90 99 2.4-4.5 3895=70, 3942/3921=57, 3937/3916=55, 3888/3912=43...(12) HA ALA 116 + H LEU 118 OK 32 87 38 98 3.7-4.9 3.6/574=69, 4.9/1304=47, 584/531=35, 8121=33...(10) QA GLY 127 - H LEU 118 far 0 71 0 - 4.8-17.6 HA GLN 59 - H LEU 418 far 0 95 0 - 6.0-13.5 QA GLY 127 - H ARG 123 far 0 27 0 - 6.2-12.0 HA ALA 115 - H LEU 418 far 0 99 0 - 6.4-13.4 HA ALA 116 - H LEU 418 far 0 87 0 - 7.1-10.6 HA GLN 59 - H LEU 118 far 0 95 0 - 7.2-10.9 HA ALA 116 - H ARG 123 far 0 35 0 - 7.7-11.5 QA GLY 106 - H LEU 418 far 0 98 0 - 8.2-20.6 QA GLY 106 - H LEU 118 far 0 98 0 - 8.3-10.5 QA GLY 106 - H ARG 123 far 0 43 0 - 8.3-11.9 QA GLY 127 - H ARG 423 far 0 27 0 - 8.5-24.3 HA ALA 115 - H ARG 123 far 0 45 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.5=100 HA3 GLY 57 - H GLY 427 far 0 83 0 - 7.1-25.8 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 12 100 13 - 2.0-11.4 QA GLY 106 - H GLY 427 far 2 65 3 - 4.6-30.1 QA GLY 127 - H GLY 427 far 0 97 0 - 6.9-32.4 HA GLN 105 - H GLY 427 far 0 100 0 - 7.5-31.7 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.93: H ARG 124 + H GLU 125 OK 93 99 98 96 1.8-3.8 590=68, 1337/1334=43, 1338/4.3=42, 1339/4.3=38...(8) Violated in 3 structures by 0.01 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 1 assignment used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.8-3.8 589=99, 1334/1337=56, 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; 3.63 A): 1 out of 2 assignments used, quality = 0.90: H ARG 123 + H ARG 124 OK 90 96 95 100 1.9-3.6 609=95, 1300/4.0=37, 3565/5.3=26, 4043/5.3=25...(14) H LEU 118 - H ARG 124 far 0 89 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.97: H GLY 121 + H LEU 122 OK 97 100 100 98 2.5-2.9 617=82, 597/594=29, 3.6/614=29, 1319/1326=23...(13) H VAL 104 - H LEU 122 far 0 100 0 - 5.5-7.9 H VAL 104 - H LEU 422 far 0 100 0 - 9.5-19.8 H ALA 115 - H LEU 122 far 0 73 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + H LEU 122 OK 92 96 100 97 2.2-2.9 603=75, 4.6/1326=27, 1881/1327=24, 610/614=21...(14) H LEU 118 - H LEU 122 far 0 89 0 - 5.6-7.6 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.7-4.5 597/592=82, 3.0/614=67, 3614/2.5=61, 3.6/616=59...(9) H ALA 55 - H LEU 422 far 0 98 0 - 9.9-18.8 Violated in 3 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.3-2.7 597=100, 1496/1495=43, 1494/4.3=39, 594/592=36...(14) H ALA 55 - H GLY 421 far 0 98 0 - 9.4-19.1 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.3-2.7 596=79, 1495/1496=36, 4.3/1494=33, 592/594=30...(11) H VAL 104 - H ASP 120 far 0 100 0 - 5.5-8.2 H VAL 104 - H ASP 420 far 0 100 0 - 6.4-18.0 H ALA 115 - H ASP 120 far 0 73 0 - 7.5-8.7 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 = 0.96: H VAL 119 + H ASP 120 OK 96 100 98 99 2.5-3.0 532=91, 1312/4.1=36, 3979/806=35, 1309/4.3=30...(10) H VAL 119 - H ASP 420 far 0 100 0 - 8.7-13.0 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 2.9-3.5 3.6=100 HA GLU 54 - H ALA 355 far 12 99 13 - 2.9-10.4 HD3 PRO 58 - H ALA 355 far 0 76 0 - 5.2-11.8 HD2 PRO 97 - H ALA 355 far 0 83 0 - 5.2-8.8 HD3 PRO 58 - H ALA 55 far 0 76 0 - 6.2-9.4 HD2 PRO 97 - H ALA 55 far 0 83 0 - 6.4-11.7 HD2 PRO 126 - H ALA 355 far 0 90 0 - 6.9-26.5 HD3 PRO 98 - H ALA 55 far 0 100 0 - 7.4-14.6 HD3 PRO 98 - H ALA 355 far 0 100 0 - 7.6-13.1 QA GLY 128 - H ALA 355 far 0 100 0 - 9.6-29.0 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 HIS 51 + H ALA 355 far 0 92 0 - 5.9-11.7 HA PRO 97 + H ALA 355 far 0 68 0 - 6.6-11.1 HA PRO 97 + H ALA 55 far 0 68 0 - 6.7-12.6 HA HIS 51 + H ALA 55 far 0 92 0 - 8.7-10.4 Violated in 20 structures by 4.11 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 2.2-2.9 593=96, 1326/4.6=33, 1327/4.6=28, 614/610=26...(14) HE21 GLN 101 - H LEU 418 far 0 26 0 - 3.6-18.2 HE21 GLN 59 - H LEU 418 far 0 22 0 - 5.1-15.9 HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.4-10.1 H LEU 122 - H LEU 118 far 0 46 0 - 5.6-7.6 HE21 GLN 64 - H LEU 418 far 0 46 0 - 7.6-20.1 HE21 GLN 59 - H ARG 123 far 0 60 0 - 7.7-14.6 HE21 GLN 101 - H LEU 118 far 0 26 0 - 8.2-11.8 HE21 GLN 59 - H ARG 423 far 0 60 0 - 8.3-19.1 HE21 GLN 101 - H ARG 423 far 0 68 0 - 8.8-20.9 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 2 assignments used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 HA PRO 58 - H GLU 425 far 0 100 0 - 9.7-20.7 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 5 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.3-4.8 4.8=100 HD3 PRO 58 - H GLU 425 far 0 93 0 - 7.1-18.3 HA GLU 54 - H GLU 425 far 0 57 0 - 7.5-20.6 HA VAL 104 - H GLU 125 far 0 100 0 - 9.3-13.5 HD3 PRO 58 - H GLU 125 far 0 93 0 - 10.0-18.3 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 = 0.82: HA ARG 124 + H ARG 124 OK 68 68 100 100 2.8-2.9 3.0=100 HA ARG 123 + H ARG 124 OK 43 93 48 97 2.5-3.5 3.6=81, 3.0/609=48, 1232/5.3=22, 4034/5.3=21...(10) Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.91: H ARG 124 + H ARG 123 OK 91 99 93 99 1.9-3.6 591=90, 4.0/1300=38, 5.3/3565=24, 608/3.0=23...(14) H ARG 108 - H LEU 118 far 0 43 0 - 6.8-10.3 H ARG 108 - H LEU 418 far 0 43 0 - 8.1-20.2 H ARG 124 - H LEU 118 far 0 45 0 - 9.1-12.1 Violated in 1 structures by 0.00 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.96: HA ASP 120 + H ARG 123 OK 96 99 100 97 2.8-3.9 4031/3.4=56, 614/593=54, 4027/612=46, 4035/4044=44...(9) HA GLU 125 - H ARG 123 far 0 85 0 - 5.5-7.9 HA ASP 120 - H LEU 118 far 0 45 0 - 6.4-7.2 HA GLU 125 - H LEU 118 far 0 34 0 - 7.9-14.3 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 1 out of 10 assignments used, quality = 0.92: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 3.0=100 HA LEU 122 - H ARG 123 far 0 100 0 - 3.2-3.6 HA GLN 107 - H LEU 118 far 0 37 0 - 7.4-10.2 HA ARG 108 - H LEU 418 far 0 46 0 - 7.8-19.8 HA LEU 122 - H LEU 118 far 0 46 0 - 8.0-10.2 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.2-11.1 HA ARG 108 - H LEU 118 far 0 46 0 - 8.4-10.3 HB THR 56 - H ARG 423 far 0 81 0 - 8.9-19.2 HB THR 56 - H ARG 123 far 0 81 0 - 9.3-19.9 HA ARG 123 - H LEU 118 far 0 38 0 - 9.7-12.3 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 3 assignments used, quality = 0.97: QD ARG 123 + H ARG 123 OK 97 99 98 100 3.4-4.6 2.5/3565=79, 2.3/1300=78, 2.5/3563=72, 1235/3.0=71...(18) QD ARG 123 - H LEU 118 far 0 45 0 - 8.5-10.0 QD ARG 123 - H ARG 423 far 0 99 0 - 9.3-13.7 Violated in 2 structures by 0.01 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.8-2.9 2.9=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.6-5.4 HA GLN 107 - H LEU 122 far 0 98 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.90: HA ASP 120 + H LEU 122 OK 90 100 90 100 3.3-4.6 3.6/592=74, 3.0/594=61, 610/593=61, 3.0/1323=45...(17) HA GLU 125 - H LEU 122 far 0 68 0 - 5.3-9.0 Violated in 1 structures by 0.02 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.6-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 4.8-12.9 HA ALA 115 - H LEU 122 far 0 63 0 - 7.2-10.7 QA GLY 106 - H LEU 122 far 0 95 0 - 7.4-10.7 HA GLN 59 - H LEU 122 far 0 98 0 - 9.8-16.3 HA GLN 105 - H LEU 122 far 0 98 0 - 10.0-12.1 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 3.4-4.4 3963=81, 3.6/594=55, 4006/3995=55, 621/592=54...(11) Violated in 1 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 5 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.5-2.9 592=100, 594/597=34, 614/3.6=33, 1326/1319=28...(13) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.1-12.7 HE21 GLN 101 - H GLY 421 far 0 68 0 - 6.3-20.6 HE21 GLN 59 - H GLY 421 far 0 60 0 - 6.7-18.4 HE21 GLN 64 - H GLY 421 far 0 100 0 - 7.6-22.5 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.5 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 7 assignments used, quality = 0.91: HA LEU 118 + H GLY 121 OK 91 99 100 92 2.8-3.5 1857=65, 4.5/1320=26, 5.3/621=24, 6.5/597=20...(9) HA2 GLY 57 - H GLY 421 far 0 99 0 - 5.2-14.7 HA2 GLY 57 - H GLY 121 far 0 99 0 - 6.0-15.9 HA ARG 103 - H GLY 121 far 0 87 0 - 6.3-9.9 HA GLU 60 - H GLY 421 far 0 76 0 - 6.4-19.8 HA ARG 103 - H GLY 421 far 0 87 0 - 7.7-23.2 HA GLU 60 - H GLY 121 far 0 76 0 - 8.7-17.8 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 9 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 121 far 2 97 3 - 2.9-13.9 HA ALA 115 - H GLY 121 far 0 83 0 - 6.3-8.9 HA GLN 105 - H GLY 421 far 0 89 0 - 7.3-23.0 HA GLN 59 - H GLY 121 far 0 100 0 - 7.7-14.5 QA GLY 106 - H GLY 121 far 0 100 0 - 7.9-12.4 QA GLY 106 - H GLY 421 far 0 100 0 - 8.1-22.3 HA GLN 59 - H GLY 421 far 0 100 0 - 9.0-16.8 HA GLN 105 - H GLY 121 far 0 89 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.82 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.97: HA VAL 119 + H GLY 121 OK 97 100 98 100 3.6-4.6 3.6/597=83, 616/592=70, 3.2/1321=55, 5.3/619=50...(13) HA VAL 119 - H GLY 421 far 0 100 0 - 9.2-17.1 Violated in 1 structures by 0.01 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 2.7-2.9 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 - 7.5-15.1 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 1 out of 5 assignments used, quality = 0.32: HA ALA 116 + H ASP 120 OK 32 100 40 79 3.1-6.3 1759/806=41, 3883/4.1=35, 5.4/625=32, 584/599=17 HA ALA 115 - H ASP 120 far 0 89 0 - 5.4-7.4 HD2 PRO 98 - H ASP 420 far 0 78 0 - 6.1-19.8 HA ALA 116 - H ASP 420 far 0 100 0 - 7.7-11.4 HA ALA 115 - H ASP 420 far 0 89 0 - 9.2-14.4 Violated in 12 structures by 0.77 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.24 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.78: HA ALA 117 + H ASP 120 OK 78 87 98 92 3.3-4.3 3900/1496=50, 3899/4.0=39, 5.4/624=36, 3905=36...(6) HA THR 56 - H ASP 420 far 0 99 0 - 6.7-17.0 HA ALA 117 - H ASP 420 far 0 87 0 - 7.5-15.5 HA ALA 55 - H ASP 420 far 0 83 0 - 7.6-17.8 HA THR 56 - H ASP 120 far 0 99 0 - 9.0-17.8 Violated in 2 structures by 0.00 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.95: HA ASP 120 + H VAL 119 OK 95 100 95 100 5.1-5.5 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 - 8.3-14.1 Violated in 1 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 1 out of 9 assignments used, quality = 0.26: HE22 GLN 59 + H VAL 419 OK 26 100 30 87 3.4-14.4 3976/3979=53, 3966/3967=49, 3972/3969=38, 3347/3351=7 HE22 GLN 107 - H VAL 119 far 13 89 15 - 3.8-6.8 HZ PHE 92 - H VAL 119 far 4 71 5 - 4.6-7.3 H LEU 96 - H VAL 419 far 0 87 0 - 5.4-14.9 HE22 GLN 59 - H VAL 119 far 0 100 0 - 5.4-9.3 QD PHE 92 - H VAL 119 far 0 100 0 - 6.8-8.3 QD PHE 92 - H VAL 419 far 0 100 0 - 7.3-10.5 HZ PHE 92 - H VAL 419 far 0 71 0 - 7.5-9.2 H LEU 96 - H VAL 119 far 0 87 0 - 8.0-11.3 Violated in 17 structures by 6.07 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 0 out of 6 assignments used, quality = 0.00: HE22 GLN 59 + H ASP 420 poor 13 65 20 - 2.7-14.4 HE22 GLN 59 + H ASP 120 far 8 65 13 - 5.1-9.3 HZ PHE 92 + H ASP 120 far 2 100 3 - 5.1-8.6 HE22 GLN 107 + H ASP 120 far 0 95 0 - 5.9-8.6 HE22 GLN 64 + H ASP 420 far 0 90 0 - 7.3-20.9 HZ PHE 92 + H ASP 420 far 0 100 0 - 8.3-10.0 Violated in 11 structures by 0.16 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + H GLY 428 far 0 99 0 - 8.7-34.9 Violated in 20 structures by 24.94 A. Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.56 A increased from 3.35 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.1-3.4 565=100, 2.9/982=61, 3859/3860=25, 5.3/1662=24...(16) H ARG 70 - H LEU 68 far 0 65 0 - 4.4-6.2 H ALA 115 - H ALA 416 far 0 100 0 - 5.2-10.2 H VAL 104 - H ALA 416 far 0 90 0 - 6.0-15.7 H VAL 104 - H ALA 116 far 0 90 0 - 6.9-9.9 H ARG 70 - H LEU 368 far 0 65 0 - 7.3-10.7 H GLY 121 - H ALA 116 far 0 90 0 - 7.3-8.9 H GLY 128 - H ALA 116 far 0 97 0 - 8.8-21.2 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 = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.2-3.1 533=100, 1659/2.9=54, 1295/982=42, 1695/1693=31...(12) H GLY 94 - H ALA 416 far 0 97 0 - 3.7-13.4 H ALA 117 - H ALA 416 far 0 100 0 - 5.7-10.7 H ALA 61 - H ALA 416 far 0 73 0 - 6.0-12.1 H GLU 90 - H LEU 368 far 0 56 0 - 6.8-13.0 H GLY 94 - H ALA 116 far 0 97 0 - 7.8-9.3 H ALA 61 - H ALA 116 far 0 73 0 - 7.9-11.1 H GLU 90 - H ALA 416 far 0 87 0 - 9.0-11.5 H GLU 90 - H ALA 116 far 0 87 0 - 9.4-11.5 H GLU 90 - H LEU 68 far 0 56 0 - 9.9-13.0 Violated in 1 structures by 0.00 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 = 0.70: H GLU 113 + H ALA 116 OK 70 100 70 100 4.2-5.7 544=100, 1271/2.9=70, 543/565=69, ~1623=56...(17) H GLU 113 - H ALA 416 far 2 100 3 - 5.6-11.1 H GLY 110 - H ALA 116 far 0 99 0 - 6.3-8.3 H GLY 110 - H ALA 416 far 0 99 0 - 7.6-13.1 Violated in 11 structures by 0.26 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 105 - HE22 GLN 405 far 0 100 0 - 8.9-14.9 QD PHE 47 - HE22 GLN 405 far 0 90 0 - 9.5-19.0 QD PHE 47 - HE22 GLN 105 far 0 90 0 - 9.6-18.7 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 6 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 lone 0 93 23 0 1.8-8.0 HE21 GLN 91 - HE21 GLN 405 far 0 65 0 - 5.1-18.9 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 6.5-12.9 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 6.7-16.0 HE22 GLN 105 - HE21 GLN 405 far 0 100 0 - 8.9-14.9 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 = 0.90: H GLN 105 + H VAL 104 OK 90 100 90 100 2.3-3.0 494=97, 1219/726=49, 3577/728=33, 495/486=24...(15) H GLY 39 - H GLU 41 far 0 85 0 - 5.1-6.1 H CYS 69 - H GLU 41 far 0 80 0 - 7.6-11.6 H GLU 60 - H VAL 404 far 0 100 0 - 9.2-15.7 Violated in 6 structures by 0.04 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 2.3-2.7 3.0=100 HA GLU 76 - H GLY 39 far 0 60 0 - 9.8-13.3 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 43 - H GLY 39 far 0 78 0 - 4.9-8.3 HA ALA 42 - H GLY 39 far 0 97 0 - 5.7-7.6 HA LEU 68 - H GLY 39 far 0 100 0 - 7.5-11.7 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 = 0.74: QD PRO 38 + H GLY 39 OK 74 81 100 92 2.6-2.7 2.0/2529=53, 5.0=38, 4.4/642=27, 1476/643=26...(8) Violated in 0 structures by 0.00 A. Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 4.84 A increased from 3.87 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + H GLY 39 OK 100 100 100 100 4.3-4.7 4.8=100 Violated in 0 structures by 0.00 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.86: HB2 ASP 37 + H GLY 39 OK 86 87 100 99 2.2-3.4 1.8/643=77, 4.4/640=68, 1498/4.8=46, 1550/1559=43...(6) HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: HB3 ASP 37 + H GLY 39 OK 99 100 100 99 3.1-4.7 1.8/642=84, 1476/640=73, 1483/4.8=46, 7.0=38 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 4 assignments used, quality = 0.96: HB2 PRO 38 + H GLY 39 OK 96 99 98 100 3.8-4.3 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 6.5-6.7 HG3 GLU 76 - H GLY 39 far 0 98 0 - 7.5-12.4 HG3 GLU 67 - H GLY 39 far 0 81 0 - 10.0-15.8 Violated in 4 structures by 0.02 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 98 99 100 99 1.8-2.8 2529=80, 2.0/640=77, 1526/646=34, ~1503=26...(8) HB3 PRO 38 + H GLY 39 OK 62 63 100 99 2.8-3.7 3.9=91, 2.9/640=63, 2.2/2529=57, 1503/3.0=27...(7) HB2 GLU 41 - H GLY 39 far 0 100 0 - 7.4-8.6 HG LEU 68 - H GLY 39 far 0 96 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 42 + H GLY 39 OK 97 99 100 98 3.4-4.7 1504/3.0=64, 1517/3.9=58, 1510/3.0=56, 1526/2529=53...(6) Violated in 2 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.75: HD1 TRP 72 + H ARG 44 OK 75 100 75 100 1.7-3.9 54=87, 223/3.6=82, 53/3.6=59, 52/128=56...(10) HZ PHE 47 - H ARG 44 far 0 100 0 - 5.7-9.5 HD1 TRP 72 - H ARG 344 far 0 100 0 - 6.2-11.1 HZ PHE 47 - H ARG 344 far 0 100 0 - 7.9-11.5 H LEU 86 - H ARG 44 far 0 95 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 1 out of 6 assignments used, quality = 0.46: HD1 TRP 72 + HE ARG 44 OK 46 97 50 95 1.6-4.3 52/650=46, 226/5.0=43, ~1836=36, 1832/2.9=33...(8) HZ PHE 47 - HE ARG 344 poor 20 99 20 - 3.5-8.8 HD1 TRP 72 - HE ARG 344 far 15 97 15 - 1.5-9.3 HZ PHE 47 - HE ARG 44 far 12 99 13 - 3.9-9.8 H LEU 86 - HE ARG 344 far 0 100 0 - 7.0-14.0 H LEU 86 - HE ARG 44 far 0 100 0 - 8.9-14.0 Violated in 20 structures by 2.44 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 = 0.26: HA GLU 41 + HE ARG 44 OK 26 100 35 75 2.5-6.3 52/648=52, 128/7.4=29, 130/7.8=27 HA GLU 41 - HE ARG 344 far 7 100 8 - 4.7-12.6 Violated in 20 structures by 2.68 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 8 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.7 2.9=100 HD2 ARG 44 - HE ARG 344 poor 15 100 28 56 1.5-8.1 1839=11, 3.0/655=9, 1.8/1835=9, 3.0/657=8...(13) HD3 ARG 70 - HE ARG 344 far 4 85 5 - 4.3-8.0 HD3 ARG 70 - HE ARG 44 far 0 85 0 - 4.9-10.1 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 6.6-11.3 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 7.2-12.1 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.9-12.5 QD ARG 74 - HE ARG 344 far 0 96 0 - 8.6-13.7 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 HD3 ARG 44 - HE ARG 344 poor 17 87 20 - 1.5-9.6 HB2 CYS 69 - HE ARG 344 far 12 71 18 - 3.5-7.6 HB2 CYS 69 - HE ARG 44 poor 7 71 35 28 1.8-7.9 1804/2.9=10, 1826/4.0=7, 1813/5.0=7, ~203=3 HB3 PHE 50 - HE ARG 344 far 0 96 0 - 8.7-13.2 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 67 - HE ARG 344 poor 18 93 28 69 4.3-7.0 1820/2.9=46, 2452/6.4=41 HG3 GLU 67 - HE ARG 44 poor 16 93 35 48 3.1-9.1 1820/2.9=28, 1.8/2478=20, 2.5/2348=7 HG2 PRO 40 - HE ARG 44 far 5 65 8 - 4.7-7.8 HG2 PRO 40 - HE ARG 344 far 0 65 0 - 7.2-14.6 HB2 LEU 89 - HE ARG 344 far 0 68 0 - 7.9-16.4 HG3 GLU 85 - HE ARG 344 far 0 85 0 - 9.1-16.4 HB2 MET 83 - HE ARG 344 far 0 83 0 - 9.3-14.2 HB2 LEU 89 - HE ARG 44 far 0 68 0 - 9.5-16.6 HB2 MET 83 - HE ARG 44 far 0 83 0 - 9.6-15.2 Violated in 2 structures by 0.03 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 5 assignments used, quality = 0.00: HG3 ARG 70 + HE ARG 344 poor 16 71 23 - 3.5-8.5 HG3 ARG 70 + HE ARG 44 far 4 71 5 - 4.0-9.3 QB ALA 63 + HE ARG 44 far 0 100 0 - 7.7-11.1 Violated in 8 structures by 0.23 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 2.4-3.8 4.0=100 HG3 ARG 44 - HE ARG 344 poor 19 96 40 51 1.5-9.4 1.8/657=11, 3.0/1839=11, 1802/2.9=11, 1817/2.9=10...(8) 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: Violated in 20 structures by 2.08 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 2.1-4.0 4.0=100 HG2 ARG 44 - HE ARG 344 poor 13 83 28 56 1.7-10.2 1.8/655=13, 3.0/1839=10, 1800/2.9=9, 3.0/1835=9...(10) QD2 LEU 65 - HE ARG 344 far 12 68 18 - 4.3-12.0 QD2 LEU 65 - HE ARG 44 far 2 68 3 - 5.1-11.1 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 4.7-5.3 3.0/397=97, 5.3/664=75, 3.0/662=75, 6.2=69...(15) HA PHE 47 - H ARG 346 far 0 100 0 - 9.4-15.5 Violated in 0 structures by 0.00 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.8 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.7-12.3 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 4 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.2-3.6 3.6=100 HA LEU 45 - H ARG 346 far 0 100 0 - 8.7-16.9 HA3 GLY 94 - H ARG 346 far 0 81 0 - 9.3-18.0 HA3 GLY 94 - H ARG 46 far 0 81 0 - 9.9-17.4 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 5 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 1.9-3.1 2.2/664=90, 2.1/1961=63, 1170/2.9=56, 1962=55...(16) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.3-6.3 HB2 PHE 47 - H ARG 346 far 0 81 0 - 7.9-13.5 HB2 PHE 50 - H ARG 46 far 0 99 0 - 8.9-10.6 HD2 ARG 70 - H ARG 46 far 0 73 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 5.19 A increased from 4.61 A): 1 out of 4 assignments used, quality = 0.78: HB3 PHE 47 + H ARG 46 OK 78 89 88 100 4.1-5.0 675/397=85, 3236/3.4=67, 3.0/658=63, 2508/668=59...(10) HB2 CYS 49 - H ARG 46 far 9 60 15 - 4.8-7.4 HD3 ARG 66 - H ARG 346 far 0 93 0 - 8.6-13.9 HB3 PHE 47 - H ARG 346 far 0 89 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.87: HA ARG 44 + H ARG 46 OK 87 100 88 100 3.1-5.0 3.6/126=85, 1847=76, 3.0/127=68, 1846/397=58...(19) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.7-9.4 HG2 GLN 64 - H ARG 346 far 0 97 0 - 8.1-11.7 QB PRO 40 - H ARG 46 far 0 100 0 - 8.1-9.5 HA ARG 44 - H ARG 346 far 0 100 0 - 8.3-14.6 Violated in 0 structures by 0.00 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.95: QB ARG 46 + H ARG 46 OK 95 99 100 96 2.0-2.4 3.4=57, 2.2/661=35, 2.1/1961=31, 4.0/397=25...(14) HB2 LEU 65 - H ARG 46 far 0 60 0 - 8.2-12.2 QB ARG 46 - H ARG 346 far 0 99 0 - 9.3-16.6 QB ALA 61 - H ARG 46 far 0 73 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.86: HB2 LEU 45 + H ARG 46 OK 86 97 90 98 2.1-3.5 1.8/667=51, 1872=50, 685/126=48, 3.1/1955=34...(14) QB ARG 48 - H ARG 46 far 0 89 0 - 4.2-5.6 QB ARG 48 - H ARG 346 far 0 89 0 - 6.0-12.7 Violated in 2 structures by 0.01 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.72 A increased from 3.31 A): 2 out of 10 assignments used, quality = 0.90: QG ARG 46 + H ARG 46 OK 81 85 95 100 2.4-3.6 2.1/664=88, 4.2=67, 2.1/661=66, 4.3/397=42...(15) HG LEU 45 + H ARG 46 OK 47 95 50 99 1.9-5.0 3.0/665=62, 2.1/1955=49, 3.0/667=49, 2.1/669=47...(12) QG ARG 48 - H ARG 46 far 2 97 3 - 3.1-7.4 QB ALA 43 - H ARG 46 far 0 85 0 - 4.6-5.3 QG ARG 48 - H ARG 346 far 0 97 0 - 5.1-11.7 QB ALA 43 - H ARG 346 far 0 85 0 - 8.7-14.1 QB ALA 95 - H ARG 46 far 0 90 0 - 8.7-13.2 HG LEU 45 - H ARG 346 far 0 95 0 - 9.2-20.1 QB ALA 95 - H ARG 346 far 0 90 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.16 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.82: HB3 LEU 45 + H ARG 46 OK 82 87 95 100 2.2-4.4 1.8/665=92, 4.6=73, 687/126=64, 1942/1955=55...(14) Violated in 2 structures by 0.01 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.30: QD2 LEU 68 + H ARG 46 OK 30 95 33 99 3.0-5.8 2505/3.4=74, 2483/661=60, 2532=40, 2533/397=39...(10) QD2 LEU 68 - H ARG 346 far 0 95 0 - 4.8-11.0 HG LEU 65 - H ARG 46 far 0 78 0 - 9.1-12.0 Violated in 19 structures by 1.05 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.64 A increased from 4.36 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 45 + H ARG 46 OK 90 100 90 100 3.2-4.8 1952=94, 3.1/665=83, 2.1/1955=77, 3.1/667=71...(16) QD1 LEU 45 - H ARG 346 far 0 100 0 - 9.3-17.9 QD1 LEU 89 - H ARG 346 far 0 100 0 - 9.9-19.7 Violated in 2 structures by 0.01 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.64: QD2 LEU 45 + H ARG 46 OK 64 65 98 100 2.8-4.7 3.1/665=83, 5.1=76, 2.1/669=74, 3.1/667=70...(17) QD2 LEU 45 - H ARG 346 far 0 65 0 - 7.1-16.7 QD1 LEU 87 - H ARG 46 far 0 89 0 - 7.7-11.3 QD1 LEU 65 - H ARG 46 far 0 100 0 - 8.9-10.7 QD1 LEU 65 - H ARG 346 far 0 100 0 - 9.2-12.8 Violated in 1 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.3-3.5 3.6=100 HA PHE 92 - H PHE 47 far 0 98 0 - 9.2-12.3 HA PHE 92 - H PHE 347 far 0 98 0 - 9.5-15.1 HA GLN 71 - H PHE 47 far 0 76 0 - 9.6-12.0 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 3.2-4.0 3.6/397=87, 1958/132=66, 103/131=65, 5.2/677=60...(10) HA3 GLY 94 - H PHE 347 far 0 93 0 - 7.3-15.8 HA LEU 45 - H PHE 347 far 0 97 0 - 7.7-14.7 HA ARG 66 - H PHE 47 far 0 68 0 - 8.0-10.7 HA2 GLY 94 - H PHE 347 far 0 89 0 - 8.6-15.8 HA ARG 66 - H PHE 347 far 0 68 0 - 9.1-11.2 HA3 GLY 94 - H PHE 47 far 0 93 0 - 9.1-15.6 HA LEU 62 - H PHE 47 far 0 99 0 - 9.5-13.3 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 2.2-3.6 4.1=72, 1.8/675=71, 2.4/131=50, 4.1/132=39...(10) HB2 PHE 47 - H PHE 347 far 0 95 0 - 6.7-11.6 HB2 PHE 50 - H PHE 47 far 0 65 0 - 6.7-8.3 HB2 PHE 50 - H PHE 347 far 0 65 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.6 4.1=76, 1.8/674=75, 2.4/131=52, 4.1/132=41...(11) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.9-6.5 HD3 ARG 66 - H PHE 347 far 0 93 0 - 6.5-11.8 HB3 PHE 47 - H PHE 347 far 0 89 0 - 7.3-12.3 HB2 CYS 49 - H PHE 347 far 0 60 0 - 9.9-16.7 HD3 ARG 66 - H PHE 47 far 0 93 0 - 10.0-14.3 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 6 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 2.6-4.3 1846=42, 745/132=38, 1810/674=35, 1809/4.1=32...(10) HG2 GLN 64 - H PHE 347 far 0 57 0 - 5.8-9.9 HA ARG 44 - H PHE 347 far 0 76 0 - 7.4-12.6 HG2 GLN 64 - H PHE 47 far 0 57 0 - 7.5-12.8 HB3 TRP 72 - H PHE 47 far 0 99 0 - 7.6-10.4 QB PRO 40 - H PHE 47 far 0 83 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 98 2.3-3.2 4.0=72, 3.4/397=53, 3236/675=30, 2505/2533=29...(12) HB2 LEU 65 - H PHE 47 far 0 99 0 - 5.7-9.6 QB ARG 46 - H PHE 347 far 0 93 0 - 8.9-15.1 HB2 LEU 93 - H PHE 347 far 0 99 0 - 9.6-18.0 HB2 LEU 65 - H PHE 347 far 0 99 0 - 9.7-11.4 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): 3 out of 10 assignments used, quality = 0.89: QG ARG 46 + H PHE 47 OK 68 68 100 100 4.2-4.8 4.3=100 HG LEU 45 + H PHE 47 OK 43 99 48 92 4.2-6.3 758/673=51, 5.7/397=51, 6.5/677=37, 1949/7.4=27 QG ARG 48 + H PHE 47 OK 39 100 40 98 3.1-6.2 747/132=69, 1987/131=48, 6.9/674=33, 6.9/675=33...(8) QB ALA 43 - H PHE 47 far 14 96 15 - 4.5-6.1 QG ARG 48 - H PHE 347 far 7 100 8 - 3.5-9.7 QB ALA 95 - H PHE 47 far 0 98 0 - 6.9-11.3 QB ALA 95 - H PHE 347 far 0 98 0 - 7.6-12.0 QB ALA 43 - H PHE 347 far 0 96 0 - 8.9-13.1 HG LEU 45 - H PHE 347 far 0 99 0 - 9.0-17.9 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 347 far 0 97 0 - 7.9-10.4 QD2 LEU 87 + H PHE 47 far 0 97 0 - 8.1-10.8 Violated in 20 structures by 4.33 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 2 out of 7 assignments used, quality = 0.82: HA ALA 42 + H LEU 45 OK 74 90 85 96 3.2-4.5 1583/685=57, 1578=50, 1948/1950=48, 5.4/130=26...(9) HA ALA 43 + H LEU 45 OK 31 100 35 89 3.5-5.1 3.6/124=54, 2.1/686=25, 1578=25, 1576/126=21...(9) HA LEU 68 - H LEU 45 far 0 73 0 - 4.5-8.4 HA LEU 68 - H LEU 345 far 0 73 0 - 5.6-9.5 HA GLU 90 - H LEU 345 far 0 99 0 - 6.9-16.3 HA2 GLY 39 - H LEU 45 far 0 85 0 - 7.4-9.5 HA ALA 43 - H LEU 345 far 0 100 0 - 8.3-15.4 Violated in 3 structures by 0.04 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.6-2.9 3.0=100 HA LEU 45 - H LEU 345 far 0 100 0 - 9.5-16.1 HA3 GLY 94 - H LEU 45 far 0 65 0 - 9.6-17.5 HA3 GLY 94 - H LEU 345 far 0 65 0 - 9.7-18.0 HA LEU 84 - H LEU 45 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.83: QD ARG 46 + H LEU 45 OK 83 90 93 100 3.8-5.4 2.2/684=79, 661/126=68, 1170/5.8=42, 7.7/688=26...(13) HA LEU 73 - H LEU 45 far 0 100 0 - 7.8-10.7 HD2 ARG 70 - H LEU 45 far 0 97 0 - 8.3-12.4 Violated in 1 structures by 0.02 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 3.2-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 2 65 3 - 4.2-7.9 QB PRO 40 - H LEU 45 far 0 100 0 - 6.0-7.5 HA ARG 44 - H LEU 345 far 0 100 0 - 6.7-13.0 QB PRO 40 - H LEU 345 far 0 100 0 - 8.9-14.6 HG2 GLN 64 - H LEU 345 far 0 97 0 - 9.3-12.8 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 = 0.94: QB ARG 46 + H LEU 45 OK 94 99 95 100 4.2-4.8 664/126=91, 2.2/682=71, 5.9/685=47, 5.9/687=46...(12) HB2 LEU 65 - H LEU 45 far 0 60 0 - 7.0-11.7 QB ARG 46 - H LEU 345 far 0 99 0 - 8.2-15.0 QB ALA 61 - H LEU 45 far 0 73 0 - 9.5-12.6 Violated in 1 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 6 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.0-2.5 1.8/687=66, 4.0=55, 665/126=44, 3.0/1949=38...(14) QB ARG 48 - H LEU 45 far 0 89 0 - 4.2-6.8 QB ARG 48 - H LEU 345 far 0 89 0 - 7.1-12.2 QB LEU 84 - H LEU 45 far 0 97 0 - 9.7-13.0 HG2 ARG 70 - H LEU 45 far 0 81 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 4.04 A increased from 3.23 A): 2 out of 10 assignments used, quality = 0.97: HG LEU 45 + H LEU 45 OK 92 95 98 100 2.0-4.0 1949=86, 3.0/685=73, 3.0/687=69, 2.1/688=66...(13) QB ALA 43 + H LEU 45 OK 57 85 70 97 3.7-4.6 3.6/124=58, 6.2=27, 5.0/680=26, 1653/125=26...(15) QG ARG 48 - H LEU 45 far 2 97 3 - 3.7-7.9 QG ARG 46 - H LEU 45 far 0 85 0 - 4.5-6.1 QB ALA 43 - H LEU 345 far 0 85 0 - 6.8-12.2 QG ARG 48 - H LEU 345 far 0 97 0 - 6.8-12.4 QB ALA 95 - H LEU 45 far 0 90 0 - 8.8-13.6 QG ARG 46 - H LEU 345 far 0 85 0 - 9.6-17.0 QB ALA 95 - H LEU 345 far 0 90 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.69: HB3 LEU 45 + H LEU 45 OK 69 71 98 100 2.6-3.5 1.8/685=77, 4.0=65, 3.0/1949=43, 3.1/688=41...(14) QB ALA 42 - H LEU 45 far 0 63 0 - 4.3-5.4 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 3 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 3.4-4.2 1950=94, 3.1/685=76, 2.1/1949=74, 3.1/687=73...(15) QD1 LEU 89 - H LEU 345 far 0 90 0 - 9.0-18.3 Violated in 0 structures by 0.00 A. Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 4.37 A increased from 3.88 A): 1 out of 9 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 3.3-4.3 4.4=100 QD1 LEU 87 - H LEU 45 far 0 89 0 - 5.7-8.9 QD1 LEU 65 - H LEU 45 far 0 100 0 - 8.0-10.7 QD2 LEU 45 - H LEU 345 far 0 65 0 - 8.2-16.1 QD1 LEU 87 - H LEU 345 far 0 89 0 - 8.8-11.1 QD1 LEU 65 - H LEU 345 far 0 100 0 - 8.9-12.6 QD2 LEU 89 - H LEU 345 far 0 85 0 - 9.5-17.0 QD1 LEU 84 - H LEU 45 far 0 89 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 3.77 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 = 0.97: HG3 ARG 44 + H LEU 45 OK 97 100 98 100 3.7-5.3 4.8=100 HG3 ARG 44 - H LEU 345 far 0 100 0 - 6.9-13.2 Violated in 1 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 2 99 3 - 5.0-7.1 Violated in 19 structures by 1.08 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.74: QD ARG 46 + H ALA 43 OK 74 90 90 91 3.7-5.6 1797/3.5=55, 1580/3.6=40, 1580/3.0=39, 682/8.0=28 HA LEU 73 - H ALA 43 far 0 100 0 - 6.5-9.5 HD2 ARG 70 - H ALA 43 far 0 97 0 - 8.7-11.1 Violated in 1 structures by 0.01 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 5.18 A increased from 4.60 A): 3 out of 5 assignments used, quality = 0.92: QB PRO 40 + H ALA 43 OK 82 100 83 100 4.5-5.3 2.2/740=92, ~1631=65, 5.1/129=53, 702/4.6=46 HA ARG 44 + H ALA 43 OK 35 100 35 100 5.0-5.4 3.0/121=93, 4.8/1654=74, 6.3=56, ~716=54...(9) HB3 TRP 72 + H ALA 43 OK 34 65 53 99 3.4-4.9 1629/2.9=90, ~2635=56, ~1630=39, 2643/4.6=32 QB PRO 40 - H ALA 343 far 0 100 0 - 7.8-13.4 HA ARG 44 - H ALA 343 far 0 100 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 4 57 8 - 4.8-9.8 HG3 GLN 71 + H ALA 343 far 0 57 0 - 6.3-12.7 Violated in 18 structures by 1.10 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 - 4.6-6.7 QG ARG 48 - H ALA 43 far 0 97 0 - 7.3-11.1 QB ALA 43 - H ALA 343 far 0 100 0 - 7.5-12.7 QG ARG 66 - H ALA 343 far 0 89 0 - 7.8-11.9 QG ARG 74 - H ALA 43 far 0 78 0 - 8.3-13.3 QG ARG 48 - H ALA 343 far 0 97 0 - 8.3-13.8 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.78: QB ALA 42 + H ALA 43 OK 78 83 100 94 2.2-3.1 3.5=72, 700/4.6=28, 4.6/1654=28, 5.0/129=18...(11) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 42 - H ALA 43 far 0 90 0 - 3.3-3.6 HA2 GLY 39 - H ALA 43 far 0 85 0 - 4.2-5.9 HA LEU 68 - H ALA 43 far 0 73 0 - 5.6-7.6 HA LEU 68 - H ALA 343 far 0 73 0 - 7.8-10.9 HA ALA 43 - H ALA 343 far 0 100 0 - 9.9-16.4 HA GLU 90 - H ALA 343 far 0 99 0 - 9.9-19.5 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, 727/4.6=11...(8) HG3 ARG 78 - H ALA 42 far 0 76 0 - 9.2-18.3 Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.07 A increased from 3.62 A): 1 out of 5 assignments used, quality = 0.91: HB3 GLU 41 + H ALA 42 OK 91 100 98 93 3.3-4.1 4.6=67, 733/4.6=43, 5.7/700=35, ~1585=25 HG LEU 86 - H ALA 42 far 0 99 0 - 6.2-13.4 QB ARG 48 - H ALA 42 far 0 89 0 - 8.0-9.9 HG LEU 87 - H ALA 42 far 0 98 0 - 8.2-13.9 QE MET 83 - H ALA 42 far 0 68 0 - 9.3-13.2 Violated in 1 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 1 out of 4 assignments used, quality = 0.81: QB PRO 40 + H ALA 42 OK 81 95 98 88 4.3-5.2 5.8/701=49, 6.6=48, 7.0/700=38, 695/4.6=25 HB3 TRP 72 - H ALA 42 far 2 93 3 - 4.8-7.0 HA ARG 44 - H ALA 42 far 0 90 0 - 6.6-7.6 HA ARG 44 - H ALA 342 far 0 90 0 - 8.9-15.6 Violated in 1 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.73: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 HB3 TRP 72 - H ARG 44 far 12 99 13 - 2.6-5.9 QB TYR 52 - H GLU 354 far 1 47 3 - 3.6-8.4 QB PRO 40 - H ARG 44 far 0 81 0 - 4.7-5.9 QB TYR 52 - H GLU 54 far 0 47 0 - 4.8-6.8 HA ARG 44 - H ARG 344 far 0 73 0 - 6.1-12.2 QB PRO 40 - H ARG 344 far 0 81 0 - 7.1-12.6 HB3 TRP 72 - H ARG 344 far 0 99 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 1 out of 6 assignments used, quality = 0.90: HD2 ARG 44 + H ARG 44 OK 90 100 90 100 3.0-5.6 3.6/710=85, 3.0/709=77, 3.0/707=77, 1.8/706=76...(11) HD2 ARG 44 - H ARG 344 far 7 100 8 - 4.4-11.1 HD3 ARG 70 - H ARG 44 far 0 78 0 - 7.1-10.8 HD3 ARG 70 - H ARG 344 far 0 78 0 - 8.6-11.9 QD ARG 74 - H ARG 44 far 0 98 0 - 9.5-12.7 HD3 PRO 75 - H ARG 44 far 0 99 0 - 9.6-11.9 Violated in 2 structures by 0.07 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.50 A increased from 4.72 A): 1 out of 5 assignments used, quality = 0.78: HD3 ARG 44 + H ARG 44 OK 78 87 90 100 1.3-5.4 3.6/710=89, 1.8/705=87, 5.8=85, 3.0/709=81...(12) HB2 CYS 69 - H ARG 44 far 11 71 15 - 3.2-8.1 HD3 ARG 44 - H ARG 344 far 9 87 10 - 3.3-12.0 HB2 CYS 69 - H ARG 344 far 0 71 0 - 9.2-12.3 HB3 ASP 37 - H ARG 44 far 0 95 0 - 10.0-12.7 Violated in 7 structures by 0.05 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 2.1-4.3 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/705=58...(11) HG3 ARG 44 - H ARG 344 far 0 100 0 - 5.6-11.4 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 2.1-3.6 3.8=100 HB3 ARG 44 - H ARG 344 far 0 100 0 - 5.0-11.9 QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.3-9.7 QD1 LEU 73 - H ARG 344 far 0 92 0 - 7.7-11.3 QD2 LEU 62 - H GLU 54 far 0 77 0 - 9.9-14.5 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 5 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.7-4.4 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/705=57...(11) HG2 ARG 44 - H ARG 344 far 2 83 3 - 4.6-12.3 QD2 LEU 65 - H ARG 44 far 0 68 0 - 7.6-11.1 QD2 LEU 65 - H ARG 344 far 0 68 0 - 8.5-11.8 Violated in 0 structures by 0.00 A. Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 99 2.2-3.7 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 - 4.6-11.7 Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 14 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLU 54 - H GLU 354 far 7 100 8 - 1.6-9.1 HD3 PRO 58 - H GLU 354 far 0 96 0 - 4.2-12.2 HD2 PRO 97 - H GLU 354 far 0 98 0 - 4.3-9.0 HD3 PRO 98 - H GLU 54 far 0 99 0 - 4.3-12.3 HD2 PRO 97 - H GLU 54 far 0 98 0 - 4.4-10.8 HD3 PRO 98 - H GLU 354 far 0 99 0 - 5.0-12.3 HD3 PRO 58 - H GLU 54 far 0 96 0 - 6.0-10.1 HA ARG 66 - H ARG 44 far 0 47 0 - 6.1-11.3 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.8-7.6 HA ARG 48 - H ARG 44 far 0 80 0 - 8.0-9.6 HA ARG 48 - H ARG 344 far 0 80 0 - 9.0-13.3 HA ARG 66 - H ARG 344 far 0 47 0 - 9.3-12.2 HD2 PRO 126 - H GLU 354 far 0 100 0 - 9.5-25.7 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 2 out of 6 assignments used, quality = 0.69: QD ARG 46 + H ARG 44 OK 59 81 78 94 4.4-5.8 661/127=44, 682/124=44, 694/121=41, 1797/6.0=35...(7) HB2 PHE 47 + H ARG 44 OK 25 72 38 92 4.4-8.4 1810/3.0=65, ~1809=59, 7.0/127=25, 8.9/124=23 HD3 PRO 97 - H GLU 354 far 2 76 3 - 4.4-10.6 HD3 PRO 97 - H GLU 54 far 0 76 0 - 5.8-11.2 HA LEU 73 - H ARG 44 far 0 53 0 - 6.5-8.9 HB2 PHE 47 - H ARG 344 far 0 72 0 - 8.2-12.4 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 12 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 8 83 10 - 2.2-9.1 HB3 PRO 97 - H GLU 54 far 4 83 5 - 2.8-8.8 QB GLU 54 - H GLU 354 far 2 100 3 - 2.3-9.2 HG LEU 68 - H ARG 44 far 0 51 0 - 4.1-7.2 HG LEU 68 - H ARG 344 far 0 51 0 - 5.1-11.5 HB3 PRO 98 - H GLU 54 far 0 68 0 - 6.8-14.0 HB3 GLU 60 - H GLU 54 far 0 97 0 - 7.0-9.4 HB3 GLU 60 - H GLU 354 far 0 97 0 - 7.5-11.1 HB3 PRO 98 - H GLU 354 far 0 68 0 - 7.7-15.2 QG PRO 75 - H ARG 44 far 0 45 0 - 8.6-11.3 QB GLU 76 - H ARG 44 far 0 53 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.73 A increased from 3.51 A): 1 out of 5 assignments used, quality = 0.80: HB2 ARG 44 + H ARG 44 OK 80 81 100 99 2.2-3.7 3.8=92, 4.6/124=37, 3.6/1834=27, 2.9/709=26...(10) HB3 LEU 68 - H ARG 44 far 5 65 8 - 2.9-7.0 HB2 ARG 44 - H ARG 344 far 0 81 0 - 4.6-11.7 HB3 LEU 68 - H ARG 344 far 0 65 0 - 7.1-10.9 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 1.8-2.4 1655=85, 2.9/121=49, 223/54=35, 1825/3.8=19...(13) HG LEU 45 - H ARG 44 far 0 79 0 - 4.0-6.5 QG ARG 48 - H ARG 44 far 0 76 0 - 5.4-9.2 QB ALA 43 - H ARG 344 far 0 82 0 - 5.9-11.0 QG ARG 66 - H ARG 344 far 0 69 0 - 6.4-10.2 QG ARG 48 - H ARG 344 far 0 76 0 - 7.2-11.8 QB ALA 95 - H GLU 54 far 0 100 0 - 7.4-10.5 QB ALA 95 - H GLU 354 far 0 100 0 - 7.9-10.3 QG ARG 66 - H ARG 44 far 0 69 0 - 8.7-11.4 QG ARG 74 - H ARG 44 far 0 60 0 - 9.0-11.8 HG LEU 45 - H ARG 344 far 0 79 0 - 9.1-18.2 QB ALA 95 - H ARG 44 far 0 81 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.79 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 2.1-3.0 3.6=87, 96/4.8=31, 2182/3.0=20, 3.0/2095=17...(7) HA GLU 53 - H GLU 354 far 2 100 3 - 3.2-11.2 HA THR 56 - H GLU 354 far 0 87 0 - 3.6-8.1 HA GLU 67 - H ARG 344 far 0 55 0 - 5.0-8.2 HA2 GLY 57 - H GLU 354 far 0 65 0 - 5.2-10.0 HA2 GLY 57 - H GLU 54 far 0 65 0 - 5.4-9.0 HA THR 56 - H GLU 54 far 0 87 0 - 5.9-7.3 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.2-8.2 HA GLU 67 - H ARG 44 far 0 55 0 - 7.5-10.0 HA GLU 60 - H GLU 354 far 0 96 0 - 8.7-12.0 HA GLU 60 - H GLU 54 far 0 96 0 - 9.0-11.8 Violated in 1 structures by 0.00 A. Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 1 out of 12 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.6-2.9 3.0=100 HA GLU 54 - H GLU 354 far 8 82 10 - 1.6-9.1 HD3 PRO 58 - H GLU 354 far 2 63 3 - 4.2-12.2 HD2 PRO 97 - H GLU 354 far 0 69 0 - 4.3-9.0 HD3 PRO 98 - H GLU 54 far 0 82 0 - 4.3-12.3 HD2 PRO 97 - H GLU 54 far 0 69 0 - 4.4-10.8 HD3 PRO 98 - H GLU 354 far 0 82 0 - 5.0-12.3 HD3 PRO 58 - H GLU 54 far 0 63 0 - 6.0-10.1 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.8-7.6 HA ARG 48 - H ARG 44 far 0 100 0 - 8.0-9.6 HA ARG 48 - H ARG 344 far 0 100 0 - 9.0-13.3 HD2 PRO 126 - H GLU 354 far 0 75 0 - 9.5-25.7 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 1 out of 9 assignments used, quality = 0.95: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 12 100 13 - 4.0-5.2 HA LEU 68 - H ARG 44 far 2 99 3 - 4.2-6.6 HA LEU 68 - H ARG 344 far 0 99 0 - 5.0-8.5 HA LEU 96 - H GLU 354 far 0 80 0 - 6.4-10.6 HA2 GLY 39 - H ARG 44 far 0 100 0 - 6.4-8.0 HA LEU 96 - H GLU 54 far 0 80 0 - 6.4-10.8 HA GLU 90 - H ARG 344 far 0 76 0 - 7.6-17.4 HA ALA 43 - H ARG 344 far 0 95 0 - 8.0-14.3 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 2.1-3.0 3.6=96, 96/4.8=30, 2182/3.0=23, 3.0/1343=21...(8) HA THR 56 - H GLU 354 far 2 81 3 - 3.6-8.1 HA GLU 53 - H GLU 354 far 2 69 3 - 3.2-11.2 HA THR 56 - H GLU 54 far 0 81 0 - 5.9-7.3 HA GLU 60 - H GLU 354 far 0 49 0 - 8.7-12.0 HA GLU 60 - H GLU 54 far 0 49 0 - 9.0-11.8 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 1.8-2.4 3.6=99, 1654/123=55, 223/54=34, 1825/3.8=22...(16) HG LEU 45 - H ARG 44 far 0 99 0 - 4.0-6.5 QG ARG 48 - H ARG 44 far 0 97 0 - 5.4-9.2 QB ALA 43 - H ARG 344 far 0 100 0 - 5.9-11.0 QG ARG 66 - H ARG 344 far 0 90 0 - 6.4-10.2 QG ARG 48 - H ARG 344 far 0 97 0 - 7.2-11.8 QB ALA 95 - H GLU 54 far 0 81 0 - 7.4-10.5 QB ALA 95 - H GLU 354 far 0 81 0 - 7.9-10.3 QG ARG 66 - H ARG 44 far 0 90 0 - 8.7-11.4 QG ARG 74 - H ARG 44 far 0 81 0 - 9.0-11.8 HG LEU 45 - H ARG 344 far 0 99 0 - 9.1-18.2 QB ALA 95 - H ARG 44 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.9 3.0=100 HA3 GLY 94 - H VAL 404 far 0 93 0 - 4.9-18.6 HA GLU 113 - H VAL 404 far 0 100 0 - 6.3-19.7 HD3 PRO 58 - H VAL 404 far 0 95 0 - 6.6-11.7 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.0-10.6 HD2 PRO 126 - H VAL 404 far 0 83 0 - 7.3-27.3 HA3 GLY 94 - H VAL 104 far 0 93 0 - 8.1-13.1 HD3 PRO 58 - H VAL 104 far 0 95 0 - 8.5-14.6 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.01 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 3.3-5.2 3591/726=92, 3356=83, 3589/728=68, 3331/738=66...(8) ?HB3 LEU 73 - H GLU 41 far 1 60 3 - 5.0-7.8 QD1 LEU 96 - H VAL 404 far 0 96 0 - 8.1-10.9 Violated in 4 structures by 0.04 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 1 out of 16 assignments used, quality = 0.94: QQG VAL 104 + H VAL 104 OK 94 97 100 96 1.4-2.0 3.2=63, 1.9/728=46, 1219/637=34, 3501/738=23...(12) QD1 LEU 122 - H VAL 104 far 9 95 10 - 2.1-5.2 QG2 ILE 100 - H VAL 104 far 0 87 0 - 3.2-6.0 QD2 LEU 122 - H VAL 104 far 0 93 0 - 3.3-7.8 QD2 LEU 86 - H GLU 41 far 0 82 0 - 3.4-9.4 QG2 VAL 77 - H GLU 41 far 0 84 0 - 4.3-11.7 QD1 ILE 100 - H VAL 104 far 0 100 0 - 4.8-6.7 QG1 VAL 77 - H GLU 41 far 0 62 0 - 6.3-11.7 QD2 LEU 86 - H GLU 341 far 0 82 0 - 7.8-15.1 QQG VAL 104 - H VAL 404 far 0 97 0 - 8.2-10.2 QD1 ILE 100 - H VAL 404 far 0 100 0 - 8.8-11.7 QG2 ILE 100 - H VAL 404 far 0 87 0 - 9.1-12.8 QG1 VAL 88 - H GLU 41 far 0 54 0 - 9.4-14.8 QD1 LEU 122 - H VAL 404 far 0 95 0 - 9.7-15.2 QD2 LEU 122 - H VAL 404 far 0 93 0 - 10.0-17.2 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.48 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.87: QB ALA 42 + H GLU 41 OK 82 85 98 99 3.8-4.5 700/4.6=61, 5.8=45, 5.7/736=31, ~129=28...(15) QB ALA 102 + H VAL 104 OK 30 100 30 100 4.2-5.2 1794/486=83, 3558/3.6=62, 5.0/738=45, 5.7/726=44...(14) HB3 LEU 118 - H VAL 104 far 4 83 5 - 4.3-7.5 QB ALA 102 - H VAL 404 far 0 100 0 - 7.6-16.1 HB3 LEU 118 - H VAL 404 far 0 83 0 - 8.8-19.0 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 13 assignments used, quality = 0.92: HB VAL 104 + H VAL 104 OK 92 100 93 100 2.2-3.6 1.9/726=85, 3576=84, 3577/637=43, 3598/738=25...(10) HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.8-6.1 HB3 PRO 98 - H VAL 404 far 0 76 0 - 5.4-20.9 QB GLU 76 - H GLU 41 far 0 54 0 - 6.0-11.3 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.8-10.2 QB ARG 70 - H GLU 341 far 0 76 0 - 7.0-10.1 QB ARG 123 - H VAL 104 far 0 99 0 - 7.3-10.0 HB3 GLN 101 - H VAL 404 far 0 92 0 - 7.5-17.8 HB3 PRO 98 - H VAL 104 far 0 76 0 - 7.9-10.4 HB3 PRO 126 - H VAL 404 far 0 90 0 - 8.3-28.7 QG PRO 75 - H GLU 41 far 0 62 0 - 8.4-12.4 QB ARG 123 - H VAL 404 far 0 99 0 - 8.8-17.7 QB ARG 70 - H GLU 41 far 0 76 0 - 9.2-11.1 Violated in 1 structures by 0.01 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.96 A increased from 4.67 A): 1 out of 7 assignments used, quality = 0.75: QD ARG 103 + H VAL 104 OK 75 81 93 100 4.1-4.9 3561=90, 3552/3.6=77, 3.3/3569=73, 3.3/3567=57...(10) HA LEU 73 - H GLU 41 far 3 100 3 - 3.8-8.1 QD ARG 124 - H VAL 404 far 0 75 0 - 6.2-23.0 QD ARG 46 - H GLU 41 far 0 85 0 - 6.3-9.0 HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.0-9.0 HD2 ARG 70 - H GLU 41 far 0 99 0 - 8.9-12.0 HD2 ARG 70 - H GLU 341 far 0 99 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 1 out of 7 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 2.7-3.4 3.6=100 HB3 TRP 72 - H GLU 41 far 5 96 5 - 3.6-7.7 HA ARG 44 - H GLU 41 far 0 87 0 - 7.2-8.3 HA ARG 44 - H GLU 341 far 0 87 0 - 7.9-14.7 HD3 ARG 78 - H GLU 41 far 0 81 0 - 8.0-16.0 HB3 TRP 72 - H GLU 341 far 0 96 0 - 8.4-14.1 QB PRO 40 - H GLU 341 far 0 92 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.76 A increased from 3.17 A): 1 out of 12 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 96 96 100 100 3.5-3.6 1.8/736=91, 4.0=81, 3.0/734=64, 3.0/735=57...(10) HB ILE 100 - H VAL 104 far 12 83 15 - 3.3-5.2 HG2 ARG 103 - H VAL 104 far 8 54 15 - 3.2-5.1 HG LEU 86 - H GLU 41 far 2 100 3 - 3.6-11.8 HG LEU 87 - H GLU 41 far 0 100 0 - 6.6-12.4 HG2 ARG 123 - H VAL 104 far 0 75 0 - 7.7-10.1 HB3 ARG 124 - H VAL 404 far 0 81 0 - 7.9-24.3 QB ARG 48 - H GLU 41 far 0 71 0 - 8.6-11.1 HG LEU 87 - H GLU 341 far 0 100 0 - 8.9-15.0 HB3 ARG 74 - H GLU 41 far 0 97 0 - 9.3-12.3 HG LEU 84 - H GLU 41 far 0 97 0 - 9.7-14.7 HG LEU 86 - H GLU 341 far 0 100 0 - 9.7-18.5 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 = 0.95: HG2 GLU 41 + H GLU 41 OK 95 100 100 95 1.9-3.0 1.8/735=59, 3.0/736=57, 3.0/733=45, 4.9=32...(8) QB GLN 107 - H VAL 104 far 0 62 0 - 4.4-7.5 QG GLU 99 - H VAL 104 far 0 68 0 - 6.0-8.2 QG GLU 125 - H VAL 404 far 0 72 0 - 6.5-23.6 HB2 LEU 87 - H GLU 41 far 0 99 0 - 6.8-12.0 HB2 PRO 126 - H VAL 404 far 0 82 0 - 8.1-29.4 QG GLU 125 - H VAL 104 far 0 72 0 - 8.5-14.4 Violated in 0 structures by 0.00 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.76 A increased from 3.54 A): 1 out of 8 assignments used, quality = 0.97: HG3 GLU 41 + H GLU 41 OK 97 100 98 99 1.8-3.7 1.8/734=84, 3.0/736=70, 3.0/733=57, 4.9=45...(9) HG3 PRO 58 - H VAL 404 far 0 85 0 - 5.0-13.1 HB2 MET 83 - H GLU 41 far 0 76 0 - 5.9-13.4 HB VAL 77 - H GLU 41 far 0 99 0 - 6.7-15.3 HG3 PRO 58 - H VAL 104 far 0 85 0 - 7.4-12.7 HG2 PRO 98 - H VAL 404 far 0 80 0 - 8.0-20.6 HG3 GLU 113 - H VAL 404 far 0 49 0 - 8.3-21.8 HG2 PRO 98 - H VAL 104 far 0 80 0 - 9.2-11.4 Violated in 1 structures by 0.01 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 16 assignments used, quality = 0.90: HB2 GLU 41 + H GLU 41 OK 90 100 100 91 2.2-2.9 1.8/733=47, 3.0/734=42, 4.0=41, 3.0/735=36...(7) HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.1-5.9 HG3 GLN 101 - H VAL 104 far 0 85 0 - 5.3-7.2 QG PRO 126 - H VAL 404 far 0 76 0 - 5.6-25.5 QG PRO 38 - H GLU 41 far 0 98 0 - 5.8-7.1 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.9-7.1 HB3 PRO 58 - H VAL 404 far 0 64 0 - 6.8-12.1 QB GLU 99 - H VAL 104 far 0 81 0 - 7.1-8.7 HB2 GLU 125 - H VAL 404 far 0 84 0 - 7.2-25.9 HG3 GLN 101 - H VAL 404 far 0 85 0 - 7.4-17.6 HB2 GLN 101 - H VAL 404 far 0 85 0 - 7.5-17.1 HG LEU 68 - H GLU 41 far 0 92 0 - 8.9-11.3 HB3 PRO 58 - H VAL 104 far 0 64 0 - 9.1-11.1 HG LEU 68 - H GLU 341 far 0 92 0 - 9.2-13.7 HB3 PRO 97 - H VAL 404 far 0 64 0 - 9.8-18.4 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 0 out of 6 assignments used, quality = 0.00: HA ILE 100 + H VAL 104 poor 16 79 20 - 3.1-5.6 HA ALA 43 + H GLU 41 far 0 68 0 - 6.1-7.5 HA ALA 43 + H GLU 341 far 0 68 0 - 7.6-15.7 HA GLU 90 + H GLU 341 far 0 90 0 - 8.8-19.6 HA GLU 90 + H GLU 41 far 0 90 0 - 9.7-18.2 HB3 SER 79 + H GLU 41 far 0 71 0 - 9.8-18.1 Violated in 14 structures by 0.76 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 99 3.0-4.0 3526=69, 3501/726=66, 244/486=50, 3598/728=39...(12) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.2-9.2 HA GLN 101 - H VAL 404 far 0 90 0 - 10.0-15.2 Violated in 1 structures by 0.00 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 LEU 118 - H VAL 104 far 0 93 0 - 5.8-8.0 HA PRO 98 - H VAL 104 far 0 89 0 - 5.9-8.2 HA PRO 98 - H VAL 404 far 0 89 0 - 6.7-19.0 HA LEU 118 - H VAL 404 far 0 93 0 - 6.8-20.0 HA LEU 86 - H GLU 41 far 0 77 0 - 7.1-15.0 HA GLU 99 - H VAL 104 far 0 65 0 - 7.2-8.5 HA GLU 76 - H GLU 41 far 0 73 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.73: HA PRO 40 + H ALA 43 OK 73 89 90 91 3.2-4.4 1631/2.9=78, 5.3/129=34, 2.2/695=28, 7.6/698=18 Violated in 4 structures by 0.02 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.7-2.9 3.0=100 HA3 GLY 94 - H ARG 348 far 0 63 0 - 5.2-13.7 HA ARG 48 - H ARG 348 far 0 87 0 - 6.5-11.4 HA3 GLY 94 - H ARG 48 far 0 63 0 - 6.9-13.4 HA ARG 66 - H ARG 348 far 0 90 0 - 8.6-11.1 HA ARG 66 - H ARG 48 far 0 90 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.54 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 2.1-4.5 4.1=100 HB2 PHE 47 - H ARG 348 far 5 100 5 - 4.3-9.7 QD ARG 46 - H ARG 48 far 0 78 0 - 5.3-6.3 HB2 PHE 50 - H ARG 48 far 0 89 0 - 5.7-6.9 HB2 PHE 50 - H ARG 348 far 0 89 0 - 7.7-11.9 QD ARG 46 - H ARG 348 far 0 78 0 - 9.1-15.0 Violated in 0 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 5 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.3-4.3 4.1=100 HB3 PHE 47 - H ARG 348 far 0 98 0 - 4.7-10.6 HD3 ARG 66 - H ARG 348 far 0 99 0 - 7.0-12.5 HB3 PHE 92 - H ARG 348 far 0 99 0 - 9.4-15.0 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.6-12.6 Violated in 1 structures by 0.00 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 = 0.97: QD ARG 48 + H ARG 48 OK 97 100 98 100 2.5-4.8 2.1/747=90, 5.2=79, 1185/3.0=76, 5.3/138=53...(8) QD ARG 48 - H ARG 348 far 7 100 8 - 4.3-12.0 HB3 HIS 51 - H ARG 348 far 0 63 0 - 8.2-15.4 HB3 HIS 51 - H ARG 48 far 0 63 0 - 8.8-10.0 Violated in 2 structures by 0.00 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 5.50 A increased from 4.69 A): 1 out of 6 assignments used, quality = 0.65: HA ARG 44 + H ARG 48 OK 65 87 75 99 3.3-5.6 676/132=76, 5.3/1958=58, 1810/4.1=57, 1809/4.1=56...(8) HG2 GLN 64 - H ARG 348 far 2 71 3 - 5.5-8.4 HA ARG 44 - H ARG 348 far 0 87 0 - 5.8-11.7 HG2 GLN 64 - H ARG 48 far 0 71 0 - 7.3-12.8 QB PRO 40 - H ARG 48 far 0 92 0 - 9.7-11.8 HB3 TRP 72 - H ARG 48 far 0 96 0 - 9.8-12.1 Violated in 13 structures by 0.24 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.5 3.3=100 QB ARG 48 - H ARG 348 far 0 96 0 - 5.5-11.3 HB3 GLU 41 - H ARG 48 far 0 100 0 - 6.8-8.7 Violated in 0 structures by 0.00 A. Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 4.03 A increased from 3.58 A): 1 out of 9 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 99 1.9-4.0 1989=78, 2.1/744=54, 4.3/138=50, ~1185=35...(11) HG LEU 45 - H ARG 48 far 0 98 0 - 4.2-6.9 QG ARG 48 - H ARG 348 far 0 99 0 - 4.6-11.1 QG ARG 46 - H ARG 48 far 0 76 0 - 4.9-5.9 QB ALA 95 - H ARG 48 far 0 96 0 - 5.5-9.7 QB ALA 95 - H ARG 348 far 0 96 0 - 6.2-10.8 QB ALA 43 - H ARG 48 far 0 92 0 - 6.3-8.2 QG ARG 46 - H ARG 348 far 0 76 0 - 7.9-15.6 QB ALA 43 - H ARG 348 far 0 92 0 - 8.0-12.5 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 6 assignments used, quality = 0.90: QD2 LEU 45 + H ARG 48 OK 90 100 90 100 3.1-5.4 1954=100, 764/1958=81, 6.4/745=35, 7.8/136=29...(6) QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.1-8.3 QD1 LEU 65 - H ARG 348 far 0 76 0 - 6.3-10.1 QD2 LEU 45 - H ARG 348 far 0 100 0 - 8.3-15.0 QD2 LEU 89 - H ARG 348 far 0 99 0 - 8.6-15.4 QD1 LEU 87 - H ARG 48 far 0 98 0 - 8.7-11.6 Violated in 1 structures by 0.01 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.4-2.9 3.0=100 HA LEU 73 - H LEU 373 far 0 63 0 - 5.9-10.6 QD ARG 46 - H LEU 73 far 0 98 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 4.68 A increased from 3.75 A): 1 out of 6 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 3.2-4.6 4.6=100 QB PRO 40 - H LEU 73 poor 17 63 28 - 2.3-5.8 HD3 ARG 78 - H LEU 73 far 0 99 0 - 6.9-12.2 QB PRO 40 - H LEU 373 far 0 63 0 - 7.2-11.3 HB3 TRP 72 - H LEU 373 far 0 100 0 - 7.8-12.4 HB2 ASP 37 - H LEU 73 far 0 63 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 5.50 A increased from 4.58 A): 1 out of 11 assignments used, quality = 0.90: QB GLN 71 + H LEU 73 OK 90 100 90 100 4.7-5.3 3.9/315=89, 6.3=67, 5.3/319=59, 7.6/1928=36...(12) HG3 PRO 40 - H LEU 73 far 9 68 13 - 4.8-8.5 QB GLU 67 - H LEU 373 far 2 92 3 - 5.4-11.8 HG3 MET 83 - H LEU 73 far 0 95 0 - 5.7-7.8 QB GLN 71 - H LEU 373 far 0 100 0 - 6.3-10.2 QG GLU 90 - H LEU 373 far 0 100 0 - 7.2-13.0 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.8-10.1 QB GLU 67 - H LEU 73 far 0 92 0 - 8.0-10.6 HG3 MET 83 - H LEU 373 far 0 95 0 - 8.5-12.4 HG3 PRO 40 - H LEU 373 far 0 68 0 - 9.3-14.1 QB GLU 85 - H LEU 73 far 0 93 0 - 9.3-11.0 Violated in 5 structures by 0.17 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 5 assignments used, quality = 0.91: ?HB3 LEU 73 + H LEU 73 OK 84 92 100 92 2.1-3.0 1907=38, 998/290=34, 235/3.0=32, 1920/1928=31...(8) HB2 LEU 73 + H LEU 73 OK 40 100 40 100 2.8-3.9 1.8/754=77, 4.0=70, 3.1/1928=52, 3.0/1936=37...(19) HB2 LEU 73 - H LEU 373 far 0 100 0 - 5.6-8.7 HG3 GLN 91 - H LEU 73 far 0 73 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-3.0 1906=78, 2649/3.0=73, 1895/1928=67, 1900/4.0=66...(12) QD2 LEU 68 - H LEU 73 far 0 100 0 - 8.1-9.2 QD2 LEU 68 - H LEU 373 far 0 100 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 1 out of 5 assignments used, quality = 0.87: ?HB3 LEU 73 + H LEU 73 OK 87 98 100 89 2.1-3.0 2634/4.6=34, 2636/4.6=33, 236/3.0=32, 1931/106=24...(9) HG LEU 73 - H LEU 73 far 12 100 13 - 1.8-4.7 HG LEU 73 - H LEU 373 far 0 100 0 - 5.8-10.8 QD1 LEU 45 - H LEU 73 far 0 65 0 - 6.6-11.3 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.57: QD1 LEU 73 + H LEU 73 OK 44 98 45 100 1.8-4.4 1928=98, 3.1/754=63, 2.1/106=49, 2.1/1936=48...(21) ?HB3 LEU 73 + H LEU 73 OK 23 38 100 60 2.1-3.0 237/3.0=16, 210/6.3=14, 1002/290=12, 1777/106=11...(8) QD1 LEU 73 - H LEU 373 far 0 98 0 - 4.2-7.8 HB3 ARG 44 - H LEU 73 far 0 76 0 - 5.2-8.7 HB3 ARG 44 - H LEU 373 far 0 76 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.35 A increased from 4.50 A): 1 out of 4 assignments used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.4-5.2 3.0/141=97, 3.0/2026=64, 6.3=61, 3.0/2025=59...(9) HA GLN 64 - H CYS 349 lone 1 89 38 2 4.4-9.0 82/2025=1 HA PHE 50 - H CYS 349 far 0 100 0 - 6.7-12.0 HA GLN 64 - H CYS 49 far 0 89 0 - 8.9-11.8 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 = 0.72: HA ARG 46 + H CYS 49 OK 72 83 98 89 2.6-4.8 2003/761=56, 2002/760=50, 6.9/138=34, 7.7/762=25 HA PHE 92 - H CYS 349 far 0 99 0 - 7.4-13.3 HA PHE 92 - H CYS 49 far 0 99 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 4 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 - 5.6-11.4 HD3 PRO 98 - H CYS 49 far 0 78 0 - 8.8-18.6 HD3 PRO 98 - H CYS 349 far 0 78 0 - 9.8-19.6 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 45 + H CYS 49 far 0 98 0 - 4.6-6.0 HA2 GLY 94 + H CYS 349 far 0 100 0 - 4.9-13.6 HA2 GLY 94 + H CYS 49 far 0 100 0 - 8.3-11.5 HA LEU 93 + H CYS 349 far 0 100 0 - 8.8-16.6 HA LEU 62 + H CYS 49 far 0 65 0 - 9.3-12.4 Violated in 20 structures by 1.98 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.2-3.0 1.8/761=79, 4.0=75, 773/141=41, 2002/757=21...(9) HB2 CYS 49 - H CYS 349 far 0 100 0 - 8.0-14.8 HD2 ARG 66 - H CYS 349 far 0 97 0 - 8.3-14.7 HB2 PHE 92 - H CYS 349 far 0 73 0 - 9.4-16.0 HB3 PHE 92 - H CYS 349 far 0 65 0 - 9.4-15.4 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.7-13.5 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 2.3-3.1 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=20...(9) HB3 HIS 51 - H CYS 349 far 0 95 0 - 6.7-14.8 HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.0-8.1 HB3 CYS 49 - H CYS 349 far 0 100 0 - 9.6-16.2 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 = 0.68: QB ARG 48 + H CYS 49 OK 68 71 98 98 2.6-3.7 4.0=85, 3.3/138=60, 5.9/141=26, 6.1/761=24...(9) QB ARG 48 - H CYS 349 far 0 71 0 - 5.0-11.2 HB3 GLU 41 - H CYS 49 far 0 96 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.82 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 2.3-4.8 4.3=100 QG ARG 48 - H CYS 349 far 7 99 8 - 4.1-11.2 QG ARG 46 - H CYS 49 far 4 76 5 - 4.5-6.4 QB ALA 95 - H CYS 49 far 0 96 0 - 5.5-9.2 QB ALA 95 - H CYS 349 far 0 96 0 - 5.6-9.7 HG LEU 45 - H CYS 49 far 0 98 0 - 5.7-8.7 QB ALA 43 - H CYS 49 far 0 92 0 - 8.0-9.8 QG ARG 46 - H CYS 349 far 0 76 0 - 8.7-16.8 QB ALA 43 - H CYS 349 far 0 92 0 - 9.9-14.2 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 8 assignments used, quality = 0.00: HB2 PRO 109 + H LEU 393 far 0 71 0 - 4.4-14.9 HB2 LEU 65 + H LEU 393 far 0 85 0 - 5.3-10.1 HB2 LEU 65 + H LEU 93 far 0 85 0 - 5.9-9.9 HB VAL 104 + H LEU 93 far 0 100 0 - 6.9-9.8 HB VAL 104 + H LEU 393 far 0 100 0 - 7.1-14.9 HB2 PRO 109 + H LEU 93 far 0 71 0 - 7.2-10.7 HB3 GLN 101 + H LEU 93 far 0 92 0 - 7.3-10.0 HB3 GLN 101 + H LEU 393 far 0 92 0 - 8.9-12.5 Violated in 20 structures by 2.61 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.87: HB3 LEU 93 + H LEU 93 OK 87 100 88 99 3.0-3.4 3282=84, 3.1/766=54, 3.1/767=46, 1178/4.5=33...(16) HG LEU 62 - H LEU 393 far 2 60 3 - 3.4-7.6 HG LEU 62 - H LEU 93 far 2 60 3 - 3.5-9.5 HB3 LEU 93 - H LEU 393 far 0 100 0 - 4.1-7.1 HB3 LEU 65 - H LEU 93 far 0 92 0 - 5.6-9.8 HB3 LEU 65 - H LEU 393 far 0 92 0 - 5.9-9.9 HB3 LEU 45 - H LEU 393 far 0 68 0 - 9.6-19.7 Violated in 8 structures by 0.07 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 1 out of 12 assignments used, quality = 0.55: QD1 LEU 93 + H LEU 93 OK 55 96 58 99 2.3-4.8 2.1/767=55, 3.1/765=53, 4.7=46, 3271/4.0=37...(19) QD1 LEU 93 - H LEU 393 poor 19 96 20 - 2.6-7.2 QG1 VAL 88 - H LEU 93 far 0 90 0 - 3.9-6.5 HB3 LEU 96 - H LEU 93 far 0 100 0 - 4.5-9.0 QG1 VAL 88 - H LEU 393 far 0 90 0 - 4.8-6.8 QD2 LEU 118 - H LEU 93 far 0 99 0 - 5.7-10.8 QD2 LEU 118 - H LEU 393 far 0 99 0 - 5.7-14.2 QD1 LEU 118 - H LEU 393 far 0 98 0 - 6.0-12.8 HB3 LEU 96 - H LEU 393 far 0 100 0 - 6.7-10.1 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.9-9.5 QG2 ILE 100 - H LEU 393 far 0 76 0 - 9.2-14.4 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.7-12.1 Violated in 10 structures by 0.46 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 4.14 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.79: QD2 LEU 93 + H LEU 93 OK 79 85 93 100 1.9-4.2 2.1/766=84, 3294=77, 3.1/765=67, 391/2.9=65...(18) QD1 LEU 65 - H LEU 393 poor 19 71 28 - 3.0-7.6 QD1 LEU 65 - H LEU 93 far 4 71 5 - 3.9-6.5 QD2 LEU 93 - H LEU 393 far 0 85 0 - 4.9-8.2 Violated in 1 structures by 0.00 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 - 3.9-6.4 QD1 LEU 96 + H LEU 393 far 0 85 0 - 5.7-8.9 Violated in 19 structures by 0.67 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 6 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.6-2.9 3.0=100 HA GLN 64 - H PHE 350 far 2 73 3 - 3.3-8.1 HA PHE 50 - H PHE 350 far 0 100 0 - 5.2-10.7 HA GLN 64 - H PHE 50 far 0 73 0 - 7.7-10.9 HA PRO 98 - H PHE 350 far 0 89 0 - 9.9-19.4 HA PRO 98 - H PHE 50 far 0 89 0 - 10.0-18.8 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 4 assignments used, quality = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 97 3.1-3.7 3.6/141=76, 1997=57, 3.4/777=34, 6.0/773=34...(7) HA ARG 48 - H PHE 350 far 0 90 0 - 5.9-10.3 HD3 PRO 98 - H PHE 50 far 0 92 0 - 8.3-16.6 HD3 PRO 98 - H PHE 350 far 0 92 0 - 8.4-17.5 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 3 assignments used, quality = 0.00: HA PHE 92 + H PHE 350 far 0 99 0 - 4.9-11.3 HA ARG 46 + H PHE 50 far 0 83 0 - 5.0-7.7 HA PHE 92 + H PHE 50 far 0 99 0 - 5.7-10.0 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 7 assignments used, quality = 0.95: HB2 PHE 50 + H PHE 50 OK 95 100 100 95 2.1-2.8 1.8/775=68, 2021=67, 781/4.5=23, ~81=21...(6) HB2 PHE 47 - H PHE 50 far 0 97 0 - 4.5-6.4 HB2 PHE 47 - H PHE 350 far 0 97 0 - 4.8-10.3 HB2 PHE 50 - H PHE 350 far 0 100 0 - 5.3-9.5 QD ARG 46 - H PHE 50 far 0 98 0 - 7.6-10.2 HD3 PRO 97 - H PHE 50 far 0 65 0 - 8.2-16.1 HD3 PRO 97 - H PHE 350 far 0 65 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 7 assignments used, quality = 0.97: HB2 CYS 49 + H PHE 50 OK 97 100 98 100 2.8-4.3 4.4=96, 760/141=70, 6.0/770=29, 7.2/772=22...(6) HB3 PHE 92 - H PHE 350 far 0 65 0 - 7.2-13.5 HB2 PHE 92 - H PHE 350 far 0 73 0 - 7.3-14.1 HB2 CYS 49 - H PHE 350 far 0 100 0 - 7.3-14.1 HB3 PHE 92 - H PHE 50 far 0 65 0 - 7.5-12.0 HD2 ARG 66 - H PHE 350 far 0 97 0 - 7.9-14.0 HB2 PHE 92 - H PHE 50 far 0 73 0 - 8.4-12.5 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 50 far 13 85 15 - 3.7-6.7 QD ARG 48 - H PHE 350 far 8 85 10 - 3.4-11.0 HB3 HIS 51 - H PHE 350 far 2 93 3 - 4.5-13.0 HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.2-5.9 HB3 CYS 49 - H PHE 350 far 0 76 0 - 9.1-15.2 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 5 assignments used, quality = 0.94: HB3 PHE 50 + H PHE 50 OK 94 99 100 95 2.2-2.9 1.8/772=72, 2017=69, ~81=22, 2025/141=19...(6) HB3 PHE 50 - H PHE 350 far 0 99 0 - 5.8-9.2 HD3 ARG 44 - H PHE 350 far 0 95 0 - 8.0-12.9 HD3 ARG 44 - H PHE 50 far 0 95 0 - 9.0-12.4 HB2 CYS 69 - H PHE 50 far 0 83 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 91 - H PHE 50 far 7 100 8 - 4.2-9.7 HG2 GLN 91 - H PHE 350 lone 0 100 28 1 3.2-11.2 QB ARG 66 - H PHE 350 far 0 71 0 - 8.0-11.2 Violated in 17 structures by 1.97 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 = 0.93: QG ARG 48 + H PHE 50 OK 90 100 90 100 3.9-5.6 4.3/141=84, 3.4/770=79, 6.5/773=45, 7.2=44...(7) QB ALA 95 + H PHE 350 OK 30 100 30 100 3.6-7.7 278/4.4=86, 2008/2017=72, 8164/6.4=52, 1714/2021=40...(7) QB ALA 95 - H PHE 50 poor 20 100 20 - 3.5-7.4 QG ARG 48 - H PHE 350 far 7 100 8 - 4.9-10.9 QG ARG 66 - H PHE 350 far 0 68 0 - 7.4-12.6 HG LEU 45 - H PHE 50 far 0 100 0 - 8.1-11.1 QB ALA 43 - H PHE 50 far 0 99 0 - 9.3-11.8 QG ARG 66 - H PHE 50 far 0 68 0 - 9.7-13.2 Violated in 2 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 350 far 10 100 10 - 4.1-8.8 QD1 LEU 68 + H PHE 50 far 0 100 0 - 5.4-6.5 Violated in 16 structures by 0.92 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 65 + H PHE 50 far 7 100 8 - 3.6-5.6 QD2 LEU 65 + H PHE 350 far 0 100 0 - 4.5-8.1 HG2 ARG 44 + H PHE 50 far 0 100 0 - 7.8-12.4 HG2 ARG 44 + H PHE 350 far 0 100 0 - 8.3-14.4 Violated in 16 structures by 0.43 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 2.4-4.0 3.0/796=86, 4.6=86, 2.5/75=69, 772/4.5=55...(10) HB2 PHE 50 - H HIS 351 far 5 100 5 - 2.8-9.2 HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.6-9.2 HD3 PRO 97 - H HIS 51 far 0 83 0 - 7.0-13.1 HD3 PRO 97 - H HIS 351 far 0 83 0 - 7.6-12.6 HB2 PHE 47 - H HIS 351 far 0 89 0 - 8.5-13.6 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 4.12 A increased from 3.66 A): 1 out of 2 assignments used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 100 2.5-4.0 4.0=100 HB2 HIS 51 - H HIS 351 far 5 99 5 - 2.6-9.8 Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.87: HB3 HIS 51 + H HIS 51 OK 87 95 100 92 2.7-3.3 4.0=70, 2038/796=34, 4.0/320=34, 6.4/75=15...(7) HB3 HIS 51 - H HIS 351 far 0 95 0 - 3.7-10.5 HB3 CYS 49 - H HIS 51 far 0 100 0 - 6.0-8.2 HB3 CYS 49 - H HIS 351 far 0 100 0 - 8.2-13.0 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 3.0-4.1 4.6=100 HB3 PHE 50 - H HIS 351 far 2 99 3 - 4.4-10.6 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 0 out of 9 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 351 far 7 97 8 - 3.7-8.3 HB2 GLN 64 + H HIS 51 far 2 97 3 - 5.0-7.3 HG2 PRO 97 + H HIS 51 far 0 97 0 - 7.6-13.9 HG2 PRO 58 + H HIS 351 far 0 96 0 - 7.9-13.5 HG2 PRO 97 + H HIS 351 far 0 97 0 - 8.5-13.1 QG GLU 54 + H HIS 351 far 0 98 0 - 9.0-13.7 HG3 GLU 67 + H HIS 51 far 0 85 0 - 9.3-11.6 QG GLU 54 + H HIS 51 far 0 98 0 - 9.3-12.1 HG2 PRO 58 + H HIS 51 far 0 96 0 - 9.7-12.2 Violated in 14 structures by 0.36 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 5 assignments used, quality = 0.40: QB ALA 95 + H HIS 351 OK 40 100 40 100 2.1-5.8 8165/4.5=76, 2051/4.0=55, 2008/4.7=53, 8164/76=53...(10) QB ALA 95 - H HIS 51 poor 19 100 35 53 3.7-6.2 1714/4.6=24, 2059/6.1=17, 246/7.1=13, 267/76=13 QG ARG 48 - H HIS 351 far 0 99 0 - 5.7-10.0 QG ARG 48 - H HIS 51 far 0 99 0 - 7.3-9.7 QG ARG 66 - H HIS 351 far 0 85 0 - 9.5-13.4 Violated in 20 structures by 2.67 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 6 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 12 100 13 - 1.5-5.4 HD2 PRO 58 - H TYR 352 far 0 100 0 - 4.7-11.4 HD2 PRO 58 - H TYR 52 far 0 100 0 - 7.0-10.7 HA GLN 64 - H TYR 352 far 0 73 0 - 7.3-12.7 HA ALA 63 - H TYR 352 far 0 100 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 1 out of 12 assignments used, quality = 0.28: HD2 PRO 97 + H TYR 352 OK 28 100 33 87 2.4-8.9 ~3382=48, 3426/4.5=35, 2061/3.3=27, 3.0/794=22...(6) HD2 PRO 97 - H TYR 52 far 10 100 10 - 3.6-9.5 HD3 PRO 98 - H TYR 352 far 4 85 5 - 5.1-11.3 HD3 PRO 98 - H TYR 52 far 2 85 3 - 5.2-10.9 HA3 GLY 94 - H TYR 352 far 2 63 3 - 5.1-12.0 HA GLU 54 - H TYR 352 far 0 92 0 - 5.7-10.6 HD3 PRO 58 - H TYR 352 far 0 100 0 - 6.0-11.7 HD3 PRO 58 - H TYR 52 far 0 100 0 - 6.3-10.0 HA3 GLY 94 - H TYR 52 far 0 63 0 - 6.7-11.8 HA GLU 54 - H TYR 52 far 0 92 0 - 6.8-8.8 HA ARG 48 - H TYR 352 far 0 87 0 - 8.5-13.1 HA ARG 48 - H TYR 52 far 0 87 0 - 8.8-10.8 Violated in 20 structures by 2.38 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.81: HB2 HIS 51 + H TYR 52 OK 81 96 88 97 2.2-4.1 4.3=73, 3.0/151=70, 5.8/791=28, 6.8/149=17...(8) HB2 HIS 51 - H TYR 352 far 12 96 13 - 1.8-9.4 Violated in 3 structures by 0.03 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 2 assignments used, quality = 0.97: QB TYR 52 + H TYR 52 OK 97 100 100 97 2.2-2.4 3.4=89, 2.1/149=38, 5.2/151=23, ~41=20...(7) QB TYR 52 - H TYR 352 far 2 100 3 - 2.7-6.1 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 4 assignments used, quality = 0.00: QB ALA 95 + H TYR 52 far 10 100 10 - 2.7-7.0 QB ALA 95 + H TYR 352 far 7 100 8 - 2.5-6.0 QG ARG 48 + H TYR 352 far 0 99 0 - 8.8-13.6 QG ARG 48 + H TYR 52 far 0 99 0 - 8.8-12.2 Violated in 16 structures by 1.02 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 352 far 5 97 5 - 4.3-12.0 HG LEU 96 + H TYR 52 far 0 97 0 - 5.6-11.9 HG2 GLN 91 + H TYR 352 far 0 71 0 - 7.4-14.4 HG2 GLN 91 + H TYR 52 far 0 71 0 - 9.4-13.8 Violated in 20 structures by 2.91 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 2 out of 9 assignments used, quality = 0.51: HB3 GLU 60 + H TYR 352 OK 38 90 48 89 1.6-5.6 1.8/2253=72, 2049/4.6=60 HB3 PRO 97 + H TYR 352 OK 21 93 25 91 3.3-9.6 3.0/789=74, ~3382=42, 232/6.5=26, ~2061=18 HB3 PRO 97 - H TYR 52 far 12 93 13 - 4.5-10.2 HB3 GLU 60 - H TYR 52 far 9 90 10 - 4.7-8.1 QB GLU 54 - H TYR 352 far 0 100 0 - 6.8-10.9 QB GLU 54 - H TYR 52 far 0 100 0 - 7.5-9.0 QB GLU 99 - H TYR 352 far 0 71 0 - 7.9-13.0 QB GLU 99 - H TYR 52 far 0 71 0 - 8.1-14.0 HG LEU 93 - H TYR 352 far 0 73 0 - 9.8-17.0 Violated in 1 structures by 0.01 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 - 5.9-12.6 HG3 PRO 58 + H TYR 52 far 0 76 0 - 7.5-11.1 Violated in 20 structures by 2.47 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 5 assignments used, quality = 0.92: HA PHE 50 + H HIS 51 OK 92 100 100 92 2.2-2.6 2029=71, 81/75=28, 3.0/781=26, 2038/784=19...(8) HA PHE 50 - H HIS 351 far 0 100 0 - 5.1-11.3 HA GLN 64 - H HIS 351 far 0 73 0 - 6.0-8.8 HA GLN 64 - H HIS 51 far 0 73 0 - 7.0-9.9 HA PRO 98 - H HIS 351 far 0 89 0 - 9.6-16.9 Violated in 1 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 = 0.52: QE PHE 50 + H GLU 53 OK 52 100 53 98 4.3-6.0 262/4.0=79, 2071/2073=77, 2090/2093=52, 76/7.4=35 QE PHE 50 - H GLU 353 far 7 100 8 - 4.0-9.9 Violated in 12 structures by 0.40 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 57 - H GLU 53 poor 17 76 23 - 2.9-7.9 HA THR 56 - H GLU 53 far 14 78 18 - 3.7-7.0 HA2 GLY 57 - H GLU 353 far 4 76 5 - 2.8-8.5 HA GLU 53 - H GLU 353 far 2 100 3 - 3.8-9.4 HA THR 56 - H GLU 353 far 2 78 3 - 3.6-7.5 HA GLU 60 - H GLU 353 far 0 99 0 - 5.4-8.4 HA GLU 60 - H GLU 53 far 0 99 0 - 5.6-9.4 HA ALA 117 - H GLU 353 far 0 97 0 - 9.1-17.1 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 2.1-2.4 2073=100, 3.7/61=38, 2084/2093=34, 2071/797=17...(7) HA TYR 52 - H GLU 353 far 2 100 3 - 3.3-8.4 HD2 PRO 58 - H GLU 353 far 0 96 0 - 3.5-10.6 HD2 PRO 58 - H GLU 53 far 0 96 0 - 4.6-9.3 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.0-4.1 4.0=100 QB TYR 52 - H GLU 353 poor 14 99 38 38 1.6-6.0 2067=11, 2063/61=10, 91/2073=9, 2064/6.4=6...(6) HB2 ASP 120 - H GLU 353 far 0 96 0 - 7.1-17.1 HB2 ASP 120 - H GLU 53 far 0 96 0 - 9.3-16.3 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 = 0.97: QG GLU 53 + H GLU 53 OK 97 100 98 100 1.6-2.9 2093=100, 96/3.0=74, 2.5/803=69, 2.5/802=65...(13) QG GLU 53 - H GLU 353 far 5 100 5 - 2.7-9.5 HB3 GLN 64 - H GLU 353 far 0 90 0 - 8.9-13.2 HB3 GLN 64 - H GLU 53 far 0 90 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 9 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 2.7-3.8 4.0=100 HB2 GLU 53 - H GLU 353 far 2 100 3 - 3.8-11.6 QB ARG 123 - H GLU 353 far 0 100 0 - 6.8-15.1 HB3 GLN 101 - H GLU 353 far 0 78 0 - 8.0-15.1 QB ARG 123 - H GLU 53 far 0 100 0 - 8.2-15.3 HB3 PRO 98 - H GLU 53 far 0 90 0 - 8.6-13.5 HB3 GLN 101 - H GLU 53 far 0 78 0 - 8.6-15.0 HB3 PRO 126 - H GLU 353 far 0 98 0 - 9.7-28.6 HB3 PRO 98 - H GLU 353 far 0 90 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.90: HB3 GLU 53 + H GLU 53 OK 90 97 93 100 2.2-3.8 4.0=87, 2.5/2093=73, 1.8/802=70, ~96=31...(11) HB3 GLU 53 - H GLU 353 far 0 97 0 - 4.1-11.3 HG2 ARG 123 - H GLU 353 far 0 81 0 - 7.0-14.9 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.1-16.1 HB ILE 100 - H GLU 53 far 0 93 0 - 8.5-14.8 HB3 ARG 124 - H GLU 353 far 0 100 0 - 8.6-21.4 HB ILE 100 - H GLU 353 far 0 93 0 - 9.6-14.6 Violated in 3 structures by 0.03 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.1-2.8 1.8/1494=65, 1496=52, 4.3/597=30, 3957/806=22...(9) QB TYR 52 - H ASP 120 far 0 99 0 - 8.5-11.9 QB TYR 52 - H ASP 420 far 0 99 0 - 8.9-12.8 HB2 ASP 120 - H ASP 420 far 0 68 0 - 9.3-15.4 Violated in 0 structures by 0.00 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 - 2.5-4.3 HG2 PRO 58 + H ASP 120 far 0 96 0 - 3.4-9.8 HG2 PRO 58 + H ASP 420 far 0 96 0 - 3.7-10.8 HB VAL 119 + H ASP 420 far 0 100 0 - 5.9-14.1 HG2 PRO 97 + H ASP 120 far 0 97 0 - 6.6-11.5 QB GLN 107 + H ASP 120 far 0 68 0 - 6.7-9.0 HG2 PRO 97 + H ASP 420 far 0 97 0 - 7.7-15.8 QG GLU 54 + H ASP 120 far 0 98 0 - 8.0-14.6 QG GLU 54 + H ASP 420 far 0 98 0 - 8.2-15.9 HG3 GLU 114 + H ASP 120 far 0 100 0 - 9.8-11.2 Violated in 18 structures by 0.59 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 1.4-3.1 3981=82, 3979/599=54, 2.1/3968=53, 1761/3.0=51...(12) QG2 VAL 119 - H ASP 420 far 0 100 0 - 5.5-10.6 Violated in 1 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 4.17 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.95: QG1 VAL 119 + H ASP 120 OK 95 100 95 100 2.1-4.2 4.1=100 QG1 VAL 119 - H ASP 420 far 0 100 0 - 5.7-11.3 Violated in 2 structures by 0.01 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.91: QB GLU 54 + H ALA 55 OK 91 100 95 96 2.2-3.7 4.0=79, 2115/2.9=43, ~2117=23, 5.8/810=21...(8) QB GLU 54 - H ALA 355 far 5 100 5 - 3.6-8.9 HB3 PRO 97 - H ALA 355 far 0 81 0 - 4.7-9.5 HB3 PRO 97 - H ALA 55 far 0 81 0 - 5.0-11.1 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.6-9.6 HB3 GLU 60 - H ALA 355 far 0 98 0 - 8.0-12.3 HB3 PRO 98 - H ALA 55 far 0 71 0 - 9.9-16.6 Violated in 2 structures by 0.03 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 54 + H ALA 55 far 11 92 13 - 2.0-4.6 QG GLU 54 + H ALA 355 far 2 92 3 - 2.8-8.4 HG2 PRO 97 + H ALA 355 far 0 100 0 - 4.0-9.0 HG2 PRO 97 + H ALA 55 far 0 100 0 - 4.8-10.2 QG GLU 125 + H ALA 355 far 0 71 0 - 5.8-23.1 HG2 PRO 58 + H ALA 355 far 0 87 0 - 7.0-13.6 HG2 PRO 58 + H ALA 55 far 0 87 0 - 8.7-11.7 HB VAL 119 + H ALA 355 far 0 98 0 - 9.2-15.2 Violated in 17 structures by 0.47 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.69: HB3 GLU 53 + H ALA 55 OK 69 73 98 96 2.7-4.4 ~1709=53, 5.8/808=40, 2094/153=35, 3.0/3905=34...(9) HB3 GLU 53 - H ALA 355 far 6 73 8 - 2.4-11.4 HG2 ARG 123 - H ALA 355 far 0 99 0 - 5.1-15.6 HB3 ARG 124 - H ALA 355 far 0 90 0 - 5.2-22.5 HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.0-16.9 HB ILE 100 - H ALA 355 far 0 100 0 - 8.4-14.3 HB ILE 100 - H ALA 55 far 0 100 0 - 9.3-15.6 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.0-2.5 2.9=100 QB ALA 55 - H ALA 355 far 3 100 3 - 1.8-9.4 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.50 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.81: QG2 THR 56 + H ALA 55 OK 81 83 98 100 3.2-5.6 4.0/153=82, ~8150=57, 6.6=57, 2081/810=51...(12) QG2 THR 56 - H ALA 355 far 8 83 10 - 4.0-10.3 Violated in 2 structures by 0.00 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 10 assignments used, quality = 0.90: HA GLU 54 + H THR 56 OK 90 100 90 100 3.5-5.1 2186=96, 3.6/153=75, 2117/3.6=62, 5.0/1707=59...(12) HA GLU 54 - H THR 356 far 10 100 10 - 1.7-9.6 HD2 PRO 97 - H THR 356 far 2 87 3 - 4.1-8.3 HD2 PRO 97 - H THR 56 far 2 87 3 - 4.4-10.5 HD3 PRO 58 - H THR 356 far 2 81 3 - 4.4-10.6 HD3 PRO 58 - H THR 56 far 0 81 0 - 5.6-7.2 HD2 PRO 126 - H THR 356 far 0 93 0 - 5.6-26.6 HD3 PRO 98 - H THR 56 far 0 100 0 - 7.5-15.6 HD3 PRO 98 - H THR 356 far 0 100 0 - 7.6-13.2 QA GLY 128 - H THR 356 far 0 100 0 - 9.2-27.4 Violated in 5 structures by 0.04 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.92: QG GLU 53 + H THR 56 OK 92 100 93 100 1.7-4.1 2091=94, 2.5/815=64, 2078/818=54, 2.5/816=53...(12) QG GLU 53 - H THR 356 far 10 100 10 - 2.0-8.7 Violated in 3 structures by 0.07 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 1 out of 8 assignments used, quality = 0.94: HB2 GLU 53 + H THR 56 OK 94 95 100 100 1.9-4.0 2.5/814=71, 2096=67, 1.8/816=64, 2102/4.1=49...(13) HB2 GLU 53 - H THR 356 far 7 95 8 - 2.1-10.5 QB ARG 123 - H THR 356 far 0 95 0 - 4.6-15.7 HB3 GLU 60 - H THR 56 far 0 87 0 - 4.6-7.9 QB ARG 123 - H THR 56 far 0 95 0 - 5.0-15.8 HB3 GLU 60 - H THR 356 far 0 87 0 - 5.9-11.5 HB3 PRO 126 - H THR 356 far 0 100 0 - 6.9-28.2 HB3 PRO 126 - H THR 56 far 0 100 0 - 9.3-27.1 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 5 assignments used, quality = 0.85: HB3 GLU 53 + H THR 56 OK 85 100 85 100 3.2-5.7 1.8/815=90, 2.5/814=83, 2094=83, 2081/818=66...(12) HB3 GLU 53 - H THR 356 far 7 100 8 - 1.1-9.7 HB3 ARG 124 - H THR 356 far 0 97 0 - 5.0-23.2 HB ILE 100 - H THR 356 far 0 65 0 - 7.7-13.7 HB ILE 100 - H THR 56 far 0 65 0 - 8.9-15.6 Violated in 4 structures by 0.08 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 55 + H THR 56 OK 94 99 95 100 2.0-3.6 1707=99, 2.9/153=49, 2106/3.0=42, 1709/2096=27...(10) QB ALA 55 - H THR 356 far 2 99 3 - 2.0-10.6 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 = 0.97: QG2 THR 56 + H THR 56 OK 97 99 98 100 1.9-3.8 4.0=84, 111/3.0=70, 2.1/2119=60, 2078/814=40...(11) QG2 THR 56 - H THR 356 far 7 99 8 - 2.6-10.9 Violated in 4 structures by 0.01 A. Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.61 A increased from 3.04 A): 2 out of 7 assignments used, quality = 0.89: HB THR 56 + H GLY 57 OK 67 97 73 96 1.7-4.1 2.1/827=60, 4.4=56, 2119/4.6=32, 2105/824=21...(10) HA THR 56 + H GLY 57 OK 65 65 100 100 2.9-3.6 3.6=100 HB THR 56 - H GLY 357 far 7 97 8 - 3.2-12.0 HA THR 56 - H GLY 357 far 3 65 5 - 2.6-10.5 HA ALA 55 - H GLY 357 far 2 100 3 - 2.7-11.4 HA ALA 55 - H GLY 57 far 2 100 3 - 3.1-5.8 HA LEU 122 - H GLY 357 far 0 57 0 - 9.5-18.9 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 8 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-3.0 2.9=100 HA2 GLY 57 - H GLY 357 far 2 97 3 - 1.6-9.4 HA GLU 53 - H GLY 57 far 0 93 0 - 3.2-7.1 HA GLU 53 - H GLY 357 far 0 93 0 - 3.6-7.7 HA GLU 60 - H GLY 57 far 0 100 0 - 5.5-7.5 HA GLU 60 - H GLY 357 far 0 100 0 - 5.7-10.8 HA ALA 117 - H GLY 357 far 0 78 0 - 6.2-15.1 HA LEU 118 - H GLY 357 far 0 65 0 - 9.5-17.6 Violated in 0 structures by 0.00 A. Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.34: HA GLU 54 + H GLY 57 OK 34 100 38 91 2.7-6.4 2185=41, 2186/4.6=30, 2183/400=24, 5.0/8151=22...(11) HD3 PRO 58 - H GLY 357 far 5 93 5 - 3.2-8.9 HD2 PRO 97 - H GLY 357 far 2 97 3 - 3.5-6.5 HD3 PRO 58 - H GLY 57 far 2 93 3 - 3.9-5.0 HD2 PRO 97 - H GLY 57 far 0 97 0 - 4.4-9.8 HA GLU 54 - H GLY 357 far 0 100 0 - 4.5-8.8 HD2 PRO 126 - H GLY 357 far 0 99 0 - 6.5-24.6 HD3 PRO 98 - H GLY 57 far 0 99 0 - 8.3-15.7 HD3 PRO 98 - H GLY 357 far 0 99 0 - 8.6-12.0 QA GLY 128 - H GLY 357 far 0 98 0 - 9.0-26.5 Violated in 20 structures by 0.97 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 5.11 A increased from 4.31 A): 2 out of 9 assignments used, quality = 0.84: HB2 GLU 53 + H GLY 57 OK 63 68 93 99 2.2-5.5 2102/4.4=63, 815/4.6=53, 2582/827=42, 6.5/821=41...(11) HB3 GLU 60 + H GLY 57 OK 56 100 58 98 3.7-6.3 1767/827=79, 3.0/824=61, 2251/398=57, 1.8/823=35 QB GLU 54 - H GLY 57 poor 20 87 23 - 4.2-6.8 QB ARG 123 - H GLY 357 poor 15 68 23 - 3.9-14.1 HB3 GLU 60 - H GLY 357 far 12 100 13 - 4.4-10.0 HB2 GLU 53 - H GLY 357 far 5 68 8 - 3.8-10.1 QB ARG 123 - H GLY 57 far 2 68 3 - 4.7-14.7 QB GLU 54 - H GLY 357 far 0 87 0 - 5.8-8.8 HB3 PRO 126 - H GLY 357 far 0 87 0 - 7.4-26.8 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 5.17 A increased from 4.13 A): 2 out of 6 assignments used, quality = 0.98: QG GLU 53 + H GLY 57 OK 93 98 95 100 2.2-5.2 2078/827=74, 2103/4.4=68, 2091/4.6=62, 6.6/821=40...(10) HB2 GLU 60 + H GLY 57 OK 72 87 85 98 2.9-5.2 2236/827=66, 3.0/824=62, 4.1/398=53, 1.8/822=39...(6) HB2 GLU 60 - H GLY 357 far 11 87 13 - 4.0-10.6 QG GLU 53 - H GLY 357 far 10 98 10 - 3.4-8.3 HB3 GLN 64 - H GLY 357 far 0 100 0 - 9.1-15.4 HB3 GLN 64 - H GLY 57 far 0 100 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.50 A increased from 4.75 A): 1 out of 6 assignments used, quality = 0.84: HG3 GLU 60 + H GLY 57 OK 84 99 85 100 2.4-5.8 2229/827=82, 2105/4.4=67, 2108/3.6=62, 2239/398=52...(6) HG3 GLU 60 - H GLY 357 far 7 99 8 - 3.1-12.4 QG GLU 99 - H GLY 57 far 0 76 0 - 6.6-11.7 QG GLU 99 - H GLY 357 far 0 76 0 - 7.1-11.3 HG2 GLN 101 - H GLY 357 far 0 95 0 - 7.7-13.2 HG2 GLN 101 - H GLY 57 far 0 95 0 - 9.8-16.2 Violated in 5 structures by 0.04 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 0 out of 12 assignments used, quality = 0.00: HG2 PRO 97 + H GLY 357 far 2 100 3 - 4.7-7.6 QG GLU 54 + H GLY 57 far 2 78 3 - 4.7-7.2 QG GLU 54 + H GLY 357 far 2 78 3 - 4.8-7.8 HG2 PRO 58 + H GLY 357 far 2 71 3 - 3.7-10.1 HG2 PRO 97 + H GLY 57 far 0 100 0 - 4.9-10.7 HG2 PRO 58 + H GLY 57 far 0 71 0 - 5.3-6.9 QG GLU 125 + H GLY 357 far 0 87 0 - 5.6-21.5 HB VAL 119 + H GLY 357 far 0 90 0 - 6.2-12.2 HB2 GLN 64 + H GLY 357 far 0 100 0 - 8.1-14.0 HB2 PRO 126 + H GLY 357 far 0 68 0 - 8.4-28.2 HB VAL 119 + H GLY 57 far 0 90 0 - 8.5-14.0 HB2 GLN 64 + H GLY 57 far 0 100 0 - 9.1-11.7 Violated in 13 structures by 0.23 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 357 far 2 99 3 - 3.3-10.9 QB ALA 55 + H GLY 57 far 2 99 3 - 3.7-5.5 Violated in 19 structures by 1.00 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 5 assignments used, quality = 0.97: QG2 THR 56 + H GLY 57 OK 97 99 98 100 1.6-3.7 4.1=90, 111/3.6=63, 2.1/2118=41, 818/4.6=40...(17) QG2 THR 56 - H GLY 357 far 7 99 8 - 1.4-9.9 HG3 GLN 91 - H GLY 357 far 0 97 0 - 9.2-16.2 HB3 LEU 62 - H GLY 357 far 0 71 0 - 9.4-13.9 HB3 LEU 62 - H GLY 57 far 0 71 0 - 9.4-12.9 Violated in 1 structures by 0.01 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 4.20 A increased from 3.53 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.2-3.9 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 4 87 5 - 3.4-10.6 HG2 GLN 59 - HE22 GLN 359 far 4 85 5 - 2.8-9.2 HG3 GLN 64 - HE22 GLN 359 far 0 100 0 - 5.6-15.6 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 8.0-13.2 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.02 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.2-3.7 3.5=100 HG2 GLN 59 - HE21 GLN 359 far 8 85 10 - 2.9-8.4 HG2 GLU 113 - HE21 GLN 59 far 4 87 5 - 3.1-10.5 HG3 GLN 64 - HE21 GLN 359 far 0 100 0 - 5.3-14.1 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 6.9-14.3 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 8.7-12.5 Violated in 1 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 2.4-2.7 3.0=100 HA GLU 60 - H GLU 360 far 2 99 3 - 3.1-7.7 HA2 GLY 57 - H GLU 360 far 2 76 3 - 3.0-9.0 HA2 GLY 57 - H GLU 60 far 2 76 3 - 3.3-5.0 HA THR 56 - H GLU 60 far 0 78 0 - 3.8-7.6 HA ALA 117 - H GLU 360 far 0 97 0 - 4.5-13.7 HA THR 56 - H GLU 360 far 0 78 0 - 5.3-10.7 HA GLU 53 - H GLU 360 far 0 100 0 - 6.4-10.8 HA ALA 117 - H GLU 60 far 0 97 0 - 6.6-12.2 HA GLU 53 - H GLU 60 far 0 100 0 - 7.3-11.0 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 5.11 A increased from 4.09 A): 2 out of 10 assignments used, quality = 0.84: HA2 GLY 57 + H GLN 59 OK 77 89 88 99 3.1-5.4 3.7/834=71, 2147/832=69, 5.6/836=56, 6.6=45...(7) HA GLU 60 + H GLN 59 OK 30 100 30 99 4.4-5.9 5.1/837=68, 6.4=51, 3.6/162=47, ~2212=41...(15) HA GLU 60 - H GLN 359 far 15 100 15 - 3.6-9.0 HA2 GLY 57 - H GLN 359 far 11 89 13 - 2.6-7.7 HA ALA 117 - H GLN 359 far 5 90 5 - 4.3-11.0 HA ALA 117 - H GLN 59 far 0 90 0 - 5.4-10.0 HA THR 56 - H GLN 59 far 0 63 0 - 5.8-9.7 HA THR 56 - H GLN 359 far 0 63 0 - 6.3-11.6 HA GLU 53 - H GLN 359 far 0 99 0 - 6.5-12.9 HA GLU 53 - H GLN 59 far 0 99 0 - 7.9-12.7 Violated in 0 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 1 out of 8 assignments used, quality = 0.97: HD2 PRO 58 + H GLN 59 OK 97 100 98 99 2.7-3.9 2.3/836=81, 1.8/834=68, 2181=51, 2.3/2166=48...(11) HA TYR 52 - H GLN 359 poor 9 100 28 33 2.6-9.2 2071/77=31, 978/169=2 HD2 PRO 58 - H GLN 359 far 7 100 8 - 3.8-6.4 HA TYR 52 - H GLN 59 far 0 100 0 - 5.7-8.6 HA GLU 114 - H GLN 359 far 0 98 0 - 7.8-14.2 HA ALA 63 - H GLN 59 far 0 100 0 - 8.1-9.9 HA GLU 114 - H GLN 59 far 0 98 0 - 8.6-12.7 HA ALA 63 - H GLN 359 far 0 100 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 12 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.4-2.7 2.9=100 HA GLN 59 - H GLN 359 poor 18 100 25 72 1.7-5.3 2209=14, 2195/8218=12, 2197/8135=10, 4.9/2176=9...(21) HA ALA 115 - H GLN 359 far 0 76 0 - 6.5-13.2 HA PRO 112 - H GLN 359 far 0 83 0 - 6.6-11.1 QA GLY 121 - H GLN 59 far 0 89 0 - 7.2-13.9 HA ALA 115 - H GLN 59 far 0 76 0 - 7.9-11.4 HA PRO 112 - H GLN 59 far 0 83 0 - 7.9-10.8 QA GLY 121 - H GLN 359 far 0 89 0 - 8.1-15.2 HA GLN 91 - H GLN 359 far 0 97 0 - 8.1-12.6 HA LEU 89 - H GLN 59 far 0 73 0 - 8.4-12.3 QA GLY 127 - H GLN 359 far 0 99 0 - 8.4-25.7 HA LEU 89 - H GLN 359 far 0 73 0 - 8.6-11.3 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 15 assignments used, quality = 0.92: HD3 PRO 58 + H GLN 59 OK 92 100 93 100 2.7-4.5 2.3/836=88, 1.8/832=77, 2164=62, 2.3/2166=54...(13) HD3 PRO 58 - H GLN 359 far 10 100 10 - 3.9-6.5 HD2 PRO 97 - H GLN 359 far 2 100 3 - 4.1-8.8 HD2 PRO 97 - H GLN 59 far 2 100 3 - 4.3-12.0 HA GLU 113 - H GLN 359 far 0 87 0 - 5.1-11.4 HA GLU 113 - H GLN 59 far 0 87 0 - 5.7-10.0 HA GLU 54 - H GLN 59 far 0 92 0 - 6.3-12.3 HA GLU 54 - H GLN 359 far 0 92 0 - 6.3-12.8 HA3 GLY 94 - H GLN 359 far 0 63 0 - 6.9-12.4 HA VAL 104 - H GLN 359 far 0 85 0 - 7.8-14.8 HD2 PRO 126 - H GLN 359 far 0 99 0 - 8.7-24.7 HA3 GLY 94 - H GLN 59 far 0 63 0 - 9.1-14.4 HA VAL 104 - H GLN 59 far 0 85 0 - 9.2-14.2 HD3 PRO 98 - H GLN 59 far 0 85 0 - 9.5-17.3 HD3 PRO 98 - H GLN 359 far 0 85 0 - 9.5-14.0 Violated in 3 structures by 0.01 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.45: HG2 GLN 59 + H GLN 59 OK 45 87 55 95 1.7-3.9 2.5/837=70, 4.9=34, 1.8/2219=22, 3.5/165=19...(13) HG2 GLN 59 - H GLN 359 poor 17 87 20 - 1.5-6.7 HG2 GLU 113 - H GLN 359 far 0 85 0 - 6.3-12.9 HG2 GLU 113 - H GLN 59 far 0 85 0 - 7.1-11.7 HG3 GLN 64 - H GLN 359 far 0 100 0 - 7.2-13.6 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.9-11.4 Violated in 1 structures by 0.02 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.53: HG2 PRO 58 + H GLN 59 OK 53 60 98 90 1.7-3.4 2.3/832=45, 2.3/834=43, 1.8/2166=36, 5.0=31...(7) HG2 PRO 58 - H GLN 359 poor 20 60 33 - 2.7-5.5 HG3 GLU 113 - H GLN 359 far 0 99 0 - 4.8-13.6 HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.9-12.4 Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 17 assignments used, quality = 0.92: QB GLN 59 + H GLN 59 OK 92 95 100 97 2.1-2.9 3.2=76, 2.5/835=45, 8137/8135=24, 2212/4.7=18...(18) QB GLN 59 - H GLN 359 far 12 95 13 - 1.9-5.5 HB2 GLU 60 - H GLN 359 far 2 100 3 - 1.8-8.8 HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.2-6.2 HG3 PRO 97 - H GLN 359 far 0 76 0 - 5.4-11.1 HG3 PRO 97 - H GLN 59 far 0 76 0 - 6.7-13.3 HB2 PRO 112 - H GLN 359 far 0 71 0 - 7.0-11.4 HB2 LEU 118 - H GLN 359 far 0 100 0 - 7.3-13.8 QB GLU 114 - H GLN 359 far 0 98 0 - 7.6-14.2 HB2 PRO 112 - H GLN 59 far 0 71 0 - 7.6-10.2 HB2 LEU 118 - H GLN 59 far 0 100 0 - 8.5-13.1 HG2 PRO 109 - H GLN 359 far 0 89 0 - 8.7-15.2 QB GLU 114 - H GLN 59 far 0 98 0 - 8.7-12.5 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.2-11.6 HB3 GLN 64 - H GLN 359 far 0 87 0 - 9.5-13.4 HG2 PRO 109 - H GLN 59 far 0 89 0 - 10.0-14.1 QB GLN 105 - H GLN 359 far 0 63 0 - 10.0-14.6 Violated in 6 structures by 0.01 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 5.49 A increased from 4.88 A): 1 out of 8 assignments used, quality = 0.85: HB2 LEU 62 + H GLN 59 OK 85 100 85 100 4.2-6.2 1874/2.9=65, ~1873=49, 4.0/161=48, 3.1/842=47...(17) HB2 LEU 62 - H GLN 359 far 7 100 8 - 4.8-7.3 HG3 ARG 123 - H GLN 59 far 2 100 3 - 5.5-16.5 HG3 ARG 123 - H GLN 359 far 0 100 0 - 6.1-16.3 HG3 ARG 103 - H GLN 359 far 0 97 0 - 8.9-17.3 HG3 PRO 109 - H GLN 359 far 0 100 0 - 9.1-14.8 HG3 ARG 103 - H GLN 59 far 0 97 0 - 9.3-16.8 HG LEU 89 - H GLN 59 far 0 78 0 - 9.6-15.7 Violated in 1 structures by 0.03 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 - H GLN 359 poor 18 99 23 82 4.1-10.2 4.6/8135=64, 1688/133=18, 1687/164=12, 3320/3358=11...(8) HG LEU 62 - H GLN 59 far 15 99 15 - 3.6-7.5 HG LEU 62 - H GLN 359 far 5 99 5 - 4.9-9.0 QB ALA 115 - H GLN 59 far 0 99 0 - 6.3-8.9 Violated in 8 structures by 0.37 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.73 A increased from 4.20 A): 2 out of 2 assignments used, quality = 0.93: QB ALA 116 + H GLN 59 OK 85 99 90 95 1.9-5.0 2132/3.9=62, 8137/837=31, 1622/4.9=26, 1619/842=21...(15) QB ALA 116 + H GLN 359 OK 50 99 50 100 1.4-7.1 8135=99, 1620/3.2=86, 4.6/839=46, 1622/4.9=30...(24) Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.49: QG2 VAL 119 + H GLN 359 OK 49 99 50 99 1.7-8.2 2140/3.9=71, 2131/3.9=70, 2156/2164=51, 2145/5.6=46...(11) QG2 VAL 119 - H GLN 59 far 17 99 18 - 3.0-7.7 HG LEU 65 - H GLN 359 far 0 100 0 - 7.5-11.3 HG LEU 65 - H GLN 59 far 0 100 0 - 8.0-10.8 Violated in 7 structures by 1.37 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + H GLN 59 OK 86 98 88 100 3.1-5.5 3.1/838=63, 2196/2.9=48, 4.4/161=42, ~1874=34...(31) QD1 LEU 62 + H GLN 359 OK 47 98 48 100 3.2-6.9 2.1/8218=94, ~8214=68, 1619/8135=54, 6.0/1672=39...(31) Violated in 1 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 0 out of 11 assignments used, quality = 0.00: HD3 PRO 58 + HE21 GLN 59 far 10 65 15 - 2.9-8.7 HA GLU 113 + HE21 GLN 59 far 7 97 8 - 1.7-8.7 HD3 PRO 58 + HE21 GLN 359 far 3 65 5 - 3.9-7.2 HA GLU 113 + HE21 GLN 359 far 0 97 0 - 4.8-13.5 HA VAL 104 + HE21 GLN 359 far 0 98 0 - 5.4-19.4 HA LEU 62 + HE21 GLN 59 far 0 99 0 - 5.5-9.5 HA3 GLY 94 + HE21 GLN 359 far 0 100 0 - 6.7-17.9 HA LEU 62 + HE21 GLN 359 far 0 99 0 - 7.1-10.5 HD3 PRO 112 + HE21 GLN 59 far 0 87 0 - 8.0-13.3 HA VAL 104 + HE21 GLN 59 far 0 98 0 - 8.4-13.8 HD3 PRO 112 + HE21 GLN 359 far 0 87 0 - 9.2-17.5 Violated in 18 structures by 0.71 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 12 assignments used, quality = 0.64: HA GLN 59 + HE21 GLN 59 OK 49 97 53 96 2.3-5.8 5.5=48, 2.5/848=43, 2.9/165=34, 867/1.7=30...(13) HA ALA 116 + HE21 GLN 359 OK 30 81 43 86 1.9-12.4 2.1/850=35, ~1622=20, ~2206=19, 3892/1.7=15...(15) HA ALA 116 - HE21 GLN 59 poor 20 81 30 83 3.4-6.2 2.1/850=46, ~856=39, ~1656=17, ~8133=16...(8) HA ALA 115 - HE21 GLN 359 far 7 98 8 - 3.5-17.2 HA GLN 59 - HE21 GLN 359 far 5 97 5 - 3.2-6.8 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.1-11.0 QA GLY 127 - HE21 GLN 59 far 0 78 0 - 7.5-23.5 HA LEU 89 - HE21 GLN 59 far 0 97 0 - 7.6-13.3 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 7.8-20.6 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 8.1-14.0 QA GLY 106 - HE21 GLN 359 far 0 99 0 - 9.7-21.8 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 9.8-17.7 Violated in 1 structures by 0.04 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 1 out of 10 assignments used, quality = 0.27: HA2 GLY 57 + HE21 GLN 359 OK 27 97 35 80 2.2-8.3 ~399=54, 2147/846=23, 2128=16, 1.8/2127=14...(7) HA GLU 60 - HE21 GLN 359 poor 20 100 33 61 3.1-9.3 868/1.7=32, 6.4/163=12, ~2224=11, ~2220=9...(8) HA2 GLY 57 - HE21 GLN 59 far 12 97 13 - 3.2-8.8 HA ALA 117 - HE21 GLN 59 far 12 78 15 - 2.3-8.3 HA ALA 117 - HE21 GLN 359 far 6 78 8 - 4.0-13.7 HA GLU 53 - HE21 GLN 359 far 5 93 5 - 5.0-13.9 HA GLU 60 - HE21 GLN 59 far 2 100 3 - 4.6-7.9 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 6.6-12.3 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.1-18.3 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 9.7-14.3 Violated in 19 structures by 3.73 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 2 out of 10 assignments used, quality = 0.47: HD2 PRO 58 + HE21 GLN 59 OK 33 100 35 94 2.1-7.5 832/165=33, ~866=31, ~8254=28, 3.0/848=23...(12) HD2 PRO 58 + HE21 GLN 359 OK 21 100 25 86 3.7-6.6 ~866=37, 2147/845=35, ~2162=23, 832/163=17...(11) HA GLU 114 - HE21 GLN 59 far 2 98 3 - 4.7-11.9 HA TYR 52 - HE21 GLN 359 lone 1 100 25 4 2.5-10.2 832/6.9=3 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 5.5-10.4 HA TYR 52 - HE21 GLN 59 far 0 100 0 - 6.6-11.9 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 7.2-16.5 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 8.7-12.1 HA GLN 64 - HE21 GLN 359 far 0 73 0 - 9.1-13.7 HA GLN 64 - HE21 GLN 59 far 0 73 0 - 9.3-12.4 Violated in 13 structures by 0.44 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 - 4.3-8.9 QB TYR 52 + HE21 GLN 59 far 0 83 0 - 5.6-11.2 Violated in 20 structures by 2.75 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 2 out of 18 assignments used, quality = 0.70: QB GLN 59 + HE21 GLN 59 OK 59 63 95 99 1.3-3.5 3.9=97, 2.5/844=28, 3.2/165=27, ~867=20...(10) HB3 PRO 58 + HE21 GLN 59 OK 28 99 33 86 1.6-8.4 8254/1.7=35, 3.0/846=23, 3.9/165=23, 4.9/844=16...(13) HB3 PRO 58 - HE21 GLN 359 poor 18 99 28 66 2.1-7.5 ~866=17, 8257/1658=16, 3.0/846=15, 6.0/845=12...(9) QB GLN 59 - HE21 GLN 359 far 5 63 8 - 2.6-7.4 HG3 GLN 101 - HE21 GLN 359 far 0 60 0 - 4.4-18.0 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 5.0-9.8 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 5.6-15.7 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 5.7-19.6 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 6.4-13.9 HB2 GLU 125 - HE21 GLN 59 far 0 76 0 - 6.5-22.3 QG PRO 126 - HE21 GLN 59 far 0 93 0 - 6.7-21.3 HB2 GLN 101 - HE21 GLN 359 far 0 71 0 - 6.8-18.7 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 7.7-19.1 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 8.0-14.0 HG2 PRO 109 - HE21 GLN 59 far 0 73 0 - 8.3-15.0 HB2 GLU 125 - HE21 GLN 359 far 0 76 0 - 9.0-26.2 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 9.4-15.2 QG PRO 126 - HE21 GLN 359 far 0 93 0 - 9.7-26.0 Violated in 2 structures by 0.02 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 12 98 13 - 3.7-15.3 QB ALA 117 + HE21 GLN 59 far 12 95 13 - 3.3-7.9 QB ALA 63 + HE21 GLN 59 far 2 93 3 - 4.3-8.5 QB ALA 117 + HE21 GLN 359 far 0 95 0 - 5.0-12.3 QB ALA 63 + HE21 GLN 359 far 0 93 0 - 5.6-10.0 HB2 LEU 96 + HE21 GLN 59 far 0 98 0 - 6.6-11.2 Violated in 18 structures by 0.76 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 2 out of 5 assignments used, quality = 0.63: QB ALA 116 + HE21 GLN 59 OK 44 99 50 90 1.6-4.2 856/1.7=45, 1622/3.5=23, 1658=20, 2206/3.5=19...(14) QB ALA 116 + HE21 GLN 359 OK 33 99 38 90 1.1-9.6 1620/3.9=49, 1622/3.5=27, 2206/3.5=24, 8135/163=16...(13) QG2 THR 56 - HE21 GLN 359 poor 4 63 33 20 1.5-9.0 5.7/845=12, 856/1.7=5, 5.7/2127=3, 2205/3.5=2 QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 5.8-9.7 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 7.9-16.7 Violated in 4 structures by 0.05 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 1 out of 10 assignments used, quality = 0.23: HB3 LEU 96 + HE21 GLN 359 OK 23 87 38 70 2.3-15.0 ~3353=23, 3362/1.7=13, 3.0/3361=13, 3.1/3355=12...(10) QD1 ILE 100 - HE21 GLN 359 poor 16 78 20 - 4.0-11.3 QD1 ILE 100 - HE21 GLN 59 far 0 78 0 - 5.7-9.1 QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 5.7-11.3 QG2 ILE 100 - HE21 GLN 359 far 0 100 0 - 5.9-13.7 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 6.0-10.3 HB3 LEU 96 - HE21 GLN 59 far 0 87 0 - 6.3-10.9 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.5-15.9 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 6.6-11.2 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 7.6-11.7 Violated in 12 structures by 3.49 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 2 out of 2 assignments used, quality = 0.69: QD1 LEU 62 + HE21 GLN 59 OK 51 90 58 97 2.3-6.8 2.1/853=72, 2207/3.5=37, 857/1.7=36, 2208/3.5=32...(10) QD1 LEU 62 + HE21 GLN 359 OK 37 90 48 86 2.4-8.8 2207/3.5=23, 857/1.7=23, 2208/3.5=20, 1619/850=19...(13) Violated in 2 structures by 0.09 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.28: QD2 LEU 62 + HE21 GLN 59 OK 28 99 30 94 3.4-8.6 8211/3.5=52, 2.1/852=47, ~857=34, 2267/3.5=28...(8) QD2 LEU 62 - HE21 GLN 359 far 15 99 15 - 4.0-9.4 Violated in 20 structures by 3.27 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 19 assignments used, quality = 0.95: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.9-4.0 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 33 81 43 96 2.1-6.9 8254=38, 2140/3976=36, 3.0/866=26, 4.9/867=23...(17) HB2 GLU 60 - HE22 GLN 359 poor 19 57 33 - 1.5-10.9 QB GLN 59 - HE22 GLN 359 far 16 93 18 - 3.5-6.7 HB3 PRO 58 - HE22 GLN 359 poor 16 81 20 - 3.3-5.9 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 5.1-15.3 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 5.3-9.0 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 5.4-11.8 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 5.6-10.0 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 5.6-16.1 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 6.0-18.5 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 6.1-16.0 QG PRO 126 - HE22 GLN 59 far 0 63 0 - 6.8-20.1 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 6.8-18.1 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 7.1-12.7 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 7.2-14.0 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 7.6-11.2 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 8.4-13.9 QG PRO 126 - HE22 GLN 359 far 0 63 0 - 9.4-25.3 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 9 63 15 - 1.8-7.3 QB ALA 117 + HE22 GLN 359 far 0 63 0 - 5.0-11.4 HB3 LEU 118 + HE22 GLN 359 far 0 63 0 - 6.1-17.6 HB3 LEU 118 + HE22 GLN 59 far 0 63 0 - 7.5-12.2 Violated in 19 structures by 1.11 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 4.05 A increased from 3.81 A): 2 out of 5 assignments used, quality = 0.85: QB ALA 116 + HE22 GLN 59 OK 80 99 85 95 1.1-4.8 850/1.7=46, 1656=31, 1622/3.5=27, 2206/3.5=23...(14) QB ALA 116 + HE22 GLN 359 OK 26 99 28 96 2.4-8.8 1620/3.9=57, 850/1.7=35, 1622/3.5=32, 2206/3.5=28...(17) QG2 THR 56 - HE22 GLN 359 poor 9 63 33 42 2.7-9.8 4.1/399=38, 850/1.7=4, 2205/3.5=2 QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 6.3-10.1 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 8.7-15.5 Violated in 1 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 5.50 A increased from 4.78 A): 2 out of 2 assignments used, quality = 0.80: QD1 LEU 62 + HE22 GLN 59 OK 67 100 68 99 3.1-6.0 ~853=67, 852/1.7=47, 8301/856=37, 2207/3.5=34...(17) QD1 LEU 62 + HE22 GLN 359 OK 41 100 45 92 3.8-8.0 852/1.7=34, 2196/5.7=22, 2207/3.5=21, ~8211=20...(17) Violated in 2 structures by 0.04 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 10 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.1-3.6 3.6=100 HA GLN 59 - H GLU 360 poor 15 97 25 61 1.4-7.2 2210=12, 2203/5.4=10, 2.5/2212=10, 3.7/2224=9...(13) HA PHE 92 - H GLU 360 far 2 68 3 - 3.7-7.6 HA PHE 92 - H GLU 60 far 0 68 0 - 7.0-9.7 HA PRO 112 - H GLU 360 far 0 95 0 - 7.7-13.2 QA GLY 127 - H GLU 360 far 0 100 0 - 7.7-27.9 QA GLY 121 - H GLU 360 far 0 97 0 - 8.1-17.7 QA GLY 121 - H GLU 60 far 0 97 0 - 8.2-15.7 HA GLN 91 - H GLU 360 far 0 100 0 - 8.5-12.3 HA PRO 112 - H GLU 60 far 0 95 0 - 9.6-11.7 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): 1 out of 12 assignments used, quality = 0.69: HD3 PRO 58 + H GLU 60 OK 69 99 73 96 3.6-6.2 834/4.7=66, 4.8/398=52, 7.1/2212=37, 7.4/865=36...(7) HD3 PRO 58 - H GLU 360 far 17 99 18 - 4.8-9.3 HD2 PRO 97 - H GLU 360 far 2 100 3 - 4.9-9.2 HA GLU 113 - H GLU 360 far 2 71 3 - 5.2-13.0 HA GLU 54 - H GLU 60 far 0 99 0 - 6.0-11.0 HD2 PRO 97 - H GLU 60 far 0 100 0 - 6.5-10.8 HA GLU 113 - H GLU 60 far 0 71 0 - 7.3-11.2 HA GLU 54 - H GLU 360 far 0 99 0 - 7.5-11.5 HD2 PRO 126 - H GLU 360 far 0 100 0 - 8.1-27.4 QA GLY 128 - H GLU 360 far 0 92 0 - 8.6-27.1 HA ARG 48 - H GLU 360 far 0 97 0 - 8.8-13.2 HA VAL 104 - H GLU 360 far 0 68 0 - 9.5-16.8 Violated in 9 structures by 0.15 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: HB2 PRO 58 + H GLU 360 far 14 97 15 - 2.3-8.4 HG2 GLU 60 + H GLU 60 far 9 73 13 - 1.8-4.5 HG3 GLU 60 + H GLU 60 far 5 63 8 - 3.1-4.7 HG2 GLU 60 + H GLU 360 far 4 73 5 - 2.1-7.7 HG3 GLU 60 + H GLU 360 far 2 63 3 - 3.1-7.8 HB2 PRO 58 + H GLU 60 far 0 97 0 - 4.2-6.3 HG2 GLN 101 + H GLU 360 far 0 99 0 - 8.1-13.7 HG2 GLU 67 + H GLU 360 far 0 99 0 - 9.7-14.0 Violated in 12 structures by 0.15 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 2 out of 12 assignments used, quality = 0.90: HB2 GLU 60 + H GLU 60 OK 84 98 88 97 2.1-2.9 2250=67, 1.8/2251=52, 4.1/174=28, 136/3.0=24...(12) QB GLN 59 + H GLU 60 OK 38 99 45 84 1.9-3.9 2212=50, 837/4.7=23, 2.5/2224=15, 6.0/862=12...(11) QB GLN 59 - H GLU 360 poor 20 99 20 - 2.2-5.3 HB2 GLU 60 - H GLU 360 far 0 98 0 - 3.3-6.8 HB3 GLN 64 - H GLU 60 far 0 73 0 - 6.5-9.5 HG3 PRO 97 - H GLU 360 far 0 89 0 - 7.3-11.5 HB2 PRO 112 - H GLU 360 far 0 85 0 - 7.4-12.8 HB2 LEU 118 - H GLU 360 far 0 100 0 - 8.6-16.4 HB3 GLN 64 - H GLU 360 far 0 73 0 - 8.8-10.7 HB2 PRO 112 - H GLU 60 far 0 85 0 - 8.9-10.7 QB GLU 114 - H GLU 360 far 0 100 0 - 9.1-16.0 HG3 PRO 97 - H GLU 60 far 0 89 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.51 A increased from 3.12 A): 1 out of 13 assignments used, quality = 0.97: HB3 GLU 60 + H GLU 60 OK 97 97 100 100 2.3-3.4 2251=94, 1.8/2250=71, 4.1/174=41, 1767/865=34...(15) HB3 GLU 60 - H GLU 360 far 0 97 0 - 3.9-5.3 HB2 GLU 53 - H GLU 60 far 0 83 0 - 6.2-10.2 QB ARG 123 - H GLU 360 far 0 83 0 - 6.6-16.3 HB2 GLU 113 - H GLU 360 far 0 76 0 - 7.0-15.8 QB ARG 123 - H GLU 60 far 0 83 0 - 7.1-15.9 HB2 GLU 53 - H GLU 360 far 0 83 0 - 7.4-11.7 QB GLU 54 - H GLU 60 far 0 73 0 - 7.4-11.7 HG LEU 93 - H GLU 360 far 0 100 0 - 7.6-14.7 HB VAL 104 - H GLU 360 far 0 63 0 - 8.0-14.7 QB GLU 54 - H GLU 360 far 0 73 0 - 8.4-12.1 HB2 ARG 103 - H GLU 360 far 0 100 0 - 9.4-17.7 HB2 GLU 113 - H GLU 60 far 0 76 0 - 9.6-14.1 Violated in 1 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 63 + H GLU 60 far 12 99 13 - 3.7-6.3 QB ALA 63 + H GLU 360 far 0 99 0 - 5.2-7.7 HB2 LEU 96 + H GLU 360 far 0 96 0 - 6.3-10.5 HG12 ILE 100 + H GLU 360 far 0 81 0 - 6.5-11.8 HB2 LEU 96 + H GLU 60 far 0 96 0 - 6.9-10.1 HG12 ILE 100 + H GLU 60 far 0 81 0 - 8.0-11.9 Violated in 18 structures by 0.58 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 115 + H GLU 360 far 0 63 0 - 5.8-12.2 QB ALA 55 + H GLU 60 far 0 100 0 - 6.7-9.5 QB ALA 55 + H GLU 360 far 0 100 0 - 7.6-11.2 QB ALA 115 + H GLU 60 far 0 63 0 - 7.7-10.7 Violated in 20 structures by 1.91 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.85: QG2 THR 56 + H GLU 60 OK 85 100 85 100 3.2-4.9 1776=84, 1767/862=73, 2236/2250=61, 2229/2239=48...(7) QG2 THR 56 - H GLU 360 far 2 100 3 - 3.1-7.1 HG3 GLN 91 - H GLU 360 far 0 100 0 - 5.9-10.8 HG3 GLN 91 - H GLU 60 far 0 100 0 - 9.4-13.5 Violated in 5 structures by 0.13 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 2 out of 17 assignments used, quality = 0.40: HD3 PRO 58 + HE22 GLN 359 OK 25 95 33 80 3.5-7.9 4.8/399=44, 2162=22, ~846=21, 2.3/2165=11...(12) HD3 PRO 58 + HE22 GLN 59 OK 20 95 23 95 1.8-8.6 2156/3976=46, 3.0/8254=32, ~846=32, 2164/6.9=25...(13) HA GLU 113 - HE22 GLN 59 far 12 100 13 - 2.0-8.5 HA VAL 104 - HE22 GLN 359 far 2 100 3 - 4.8-17.9 HD2 PRO 97 - HE22 GLN 359 far 2 90 3 - 4.0-13.2 HA GLU 54 - HE22 GLN 359 far 0 60 0 - 5.1-13.9 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 5.7-12.2 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 6.0-13.1 HA3 GLY 94 - HE22 GLN 359 far 0 93 0 - 6.6-16.5 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 6.8-9.9 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 7.4-13.4 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.0-12.7 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 8.1-9.7 HD2 PRO 126 - HE22 GLN 59 far 0 83 0 - 8.1-20.8 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 8.5-13.6 HD2 PRO 126 - HE22 GLN 359 far 0 83 0 - 8.9-26.4 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 9.2-16.4 Violated in 18 structures by 1.23 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 5.45 A increased from 4.59 A): 2 out of 13 assignments used, quality = 0.94: HA GLN 59 + HE22 GLN 59 OK 90 100 90 100 3.3-5.8 5.5=96, ~848=43, 844/1.7=42, ~165=36...(13) HA GLN 59 + HE22 GLN 359 OK 38 100 40 94 3.7-6.7 5.4/868=31, 2203/3.5=28, 8.4/399=25, 7.2/866=20...(18) HA ALA 115 - HE22 GLN 359 poor 17 76 23 - 3.7-15.7 HA PRO 112 - HE22 GLN 359 far 0 83 0 - 5.7-13.9 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 5.9-10.6 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 6.1-11.0 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.2-12.3 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 6.9-17.0 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 7.2-19.3 QA GLY 127 - HE22 GLN 59 far 0 99 0 - 7.4-23.1 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 8.2-12.5 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 8.8-12.5 QA GLY 106 - HE22 GLN 359 far 0 99 0 - 8.9-20.7 Violated in 1 structures by 0.01 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 60 - HE22 GLN 359 poor 16 90 33 54 2.6-10.7 845/1.7=21, 5.4/867=11, ~2224=10, ~2220=9...(8) HA ALA 117 - HE22 GLN 59 poor 12 100 23 52 1.7-7.3 3897/856=44, 5.4/3892=8, 6.4/965=5 HA ALA 117 - HE22 GLN 359 far 7 100 8 - 3.9-12.9 HA THR 56 - HE22 GLN 359 far 2 93 3 - 4.8-12.9 HA GLU 60 - HE22 GLN 59 far 0 90 0 - 5.0-8.6 HA GLU 53 - HE22 GLN 359 far 0 99 0 - 5.6-14.7 HA THR 56 - HE22 GLN 59 far 0 93 0 - 7.1-12.3 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 10.0-14.7 Violated in 17 structures by 0.70 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 4 out of 6 assignments used, quality = 0.97: QD PHE 50 + H ALA 61 OK 88 96 93 100 2.5-5.4 277/2.9=87, ~266=65, ~1667=63, ~71=61...(7) QE PHE 92 + H ALA 361 OK 44 95 53 90 4.0-6.1 ~8145=65, 132/177=22, ~144=15, 2309/7.3=15...(14) QE PHE 92 + H ALA 61 OK 30 95 43 75 1.9-7.5 110/872=19, ~144=17, 2302/6.7=17, 187/177=16...(13) QD PHE 50 + H ALA 361 OK 28 96 50 58 2.6-4.7 83/6.9=35, 80/4.6=18, 277/8148=13, 278/1725=5...(6) HD2 HIS 51 - H ALA 61 far 0 100 0 - 6.7-9.7 HD2 HIS 51 - H ALA 361 far 0 100 0 - 7.5-10.2 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 64 + H ALA 61 far 11 71 15 - 3.8-6.9 QD TYR 52 + H ALA 361 far 3 60 5 - 4.0-6.6 QD TYR 52 + H ALA 61 far 3 60 5 - 4.8-6.6 HE22 GLN 64 + H ALA 361 far 2 71 3 - 4.5-11.0 Violated in 12 structures by 0.20 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 361 far 0 100 0 - 5.3-8.5 QE TYR 52 + H ALA 61 far 0 100 0 - 6.3-8.2 Violated in 20 structures by 2.29 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.35: HA PRO 58 + H ALA 61 OK 35 95 60 62 3.0-4.6 3.5/162=35, 6.9/174=25, 5.4/2213=19, 169/162=3 HA PRO 58 - H ALA 361 far 9 95 10 - 1.6-7.8 Violated in 2 structures by 0.02 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 - 4.6-7.4 HB THR 56 - H ALA 61 far 0 85 0 - 5.9-8.5 HB THR 56 - H ALA 361 far 0 85 0 - 6.8-11.4 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 6 assignments used, quality = 0.00: HA THR 56 + H LEU 62 far 0 60 0 - 7.6-11.9 HA THR 56 + H LEU 362 far 0 60 0 - 7.7-13.1 HB THR 56 + H LEU 62 far 0 99 0 - 8.5-10.6 HB2 SER 111 + H LEU 362 far 0 65 0 - 8.8-15.4 HB THR 56 + H LEU 362 far 0 99 0 - 8.9-13.2 HB2 SER 111 + H LEU 62 far 0 65 0 - 9.8-13.0 Violated in 20 structures by 3.60 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 + H LEU 62 poor 19 95 20 - 3.4-6.4 HA PRO 58 + H LEU 362 far 2 95 3 - 4.0-8.7 Violated in 12 structures by 0.32 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 10 assignments used, quality = 0.00: HA ALA 63 + H LEU 362 far 0 100 0 - 4.8-6.6 HA ALA 63 + H LEU 62 far 0 100 0 - 5.1-5.7 HA GLN 64 + H LEU 362 far 0 89 0 - 6.4-10.0 HA TYR 52 + H LEU 362 far 0 100 0 - 6.5-9.0 HA GLN 64 + H LEU 62 far 0 89 0 - 6.6-7.2 HA TYR 52 + H LEU 62 far 0 100 0 - 7.1-8.9 HD2 PRO 58 + H LEU 62 far 0 96 0 - 7.2-8.4 HD2 PRO 58 + H LEU 362 far 0 96 0 - 7.2-9.4 HA GLU 114 + H LEU 362 far 0 90 0 - 7.2-15.3 HA GLU 85 + H LEU 62 far 0 57 0 - 9.0-13.7 Violated in 20 structures by 0.39 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.85 A increased from 3.62 A): 3 out of 9 assignments used, quality = 0.95: HA GLN 59 + H LEU 62 OK 91 97 95 99 2.5-3.9 2215=61, 3.7/880=41, 2.5/881=40, 3.6/175=34...(19) HA GLN 59 + H LEU 362 OK 27 97 35 80 2.8-5.3 2215=22, 2.5/881=21, 2196/4.8=12, 2198/3.8=12...(20) HA PHE 92 + H LEU 362 OK 22 68 48 69 1.4-4.0 ~428=24, 3.7/186=15, 5.6/187=12, 3228/4.8=9...(17) HA PHE 92 - H LEU 62 far 0 68 0 - 4.3-5.9 HA GLN 91 - H LEU 362 far 0 100 0 - 5.4-8.2 HA PRO 112 - H LEU 362 far 0 95 0 - 5.9-10.5 HA PRO 112 - H LEU 62 far 0 95 0 - 6.0-8.8 HA GLN 91 - H LEU 62 far 0 100 0 - 8.4-10.2 QA GLY 127 - H LEU 362 far 0 100 0 - 9.3-28.2 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 HA GLU 113 - H LEU 362 far 0 100 0 - 3.8-11.3 HA LEU 62 - H LEU 362 far 0 93 0 - 3.9-6.9 HA GLU 113 - H LEU 62 far 0 100 0 - 5.7-10.0 HA3 GLY 94 - H LEU 362 far 0 99 0 - 5.9-9.5 HD3 PRO 58 - H LEU 62 far 0 83 0 - 7.0-9.0 HD3 PRO 58 - H LEU 362 far 0 83 0 - 7.3-10.1 HD2 PRO 97 - H LEU 362 far 0 76 0 - 8.3-10.3 HA3 GLY 94 - H LEU 62 far 0 99 0 - 8.4-11.3 HD3 PRO 112 - H LEU 362 far 0 97 0 - 8.4-12.3 HA ARG 66 - H LEU 62 far 0 100 0 - 8.5-9.7 HA ARG 66 - H LEU 362 far 0 100 0 - 8.6-11.3 HD2 PRO 97 - H LEU 62 far 0 76 0 - 8.6-11.4 HD3 PRO 112 - H LEU 62 far 0 97 0 - 8.6-10.5 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 4 assignments used, quality = 0.50: HG2 GLN 64 + H LEU 62 OK 50 100 50 99 4.3-6.6 2329/3.6=78, 895/176=78, 2326/5.9=52, 907/7.1=42...(9) HG2 GLN 64 - H LEU 362 far 10 100 10 - 4.4-10.1 HB3 ASP 120 - H LEU 62 far 0 100 0 - 7.0-14.7 HB3 ASP 120 - H LEU 362 far 0 100 0 - 7.4-15.8 Violated in 13 structures by 0.30 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 1 out of 8 assignments used, quality = 0.33: HG3 GLN 59 + H LEU 62 OK 33 99 35 97 3.3-6.0 2.5/881=51, 3.7/2215=45, 4.9/175=36, 8211/4.4=34...(10) HG3 GLN 59 - H LEU 362 far 7 99 8 - 3.8-5.9 HG2 GLU 113 - H LEU 362 far 2 99 3 - 3.7-12.1 HG3 GLN 64 - H LEU 62 far 0 71 0 - 4.6-7.6 HG3 GLN 64 - H LEU 362 far 0 71 0 - 4.8-11.0 HG2 GLU 113 - H LEU 62 far 0 99 0 - 5.1-10.9 QB GLU 90 - H LEU 362 far 0 93 0 - 7.0-9.6 QB GLU 90 - H LEU 62 far 0 93 0 - 7.9-11.8 Violated in 20 structures by 1.89 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 2 out of 17 assignments used, quality = 0.53: QB GLN 59 + H LEU 62 OK 41 99 43 97 2.6-5.1 2.5/880=57, 2.5/2215=48, 4.0/175=34, 837/161=28...(14) QB GLN 59 + H LEU 362 OK 21 99 38 57 2.7-5.7 2.5/2215=17, 2214=13, 2213/173=10, 837/161=7...(13) HB2 GLU 60 - H LEU 362 far 2 98 3 - 3.9-9.1 HB2 GLU 60 - H LEU 62 far 0 98 0 - 4.3-6.6 HB2 PRO 112 - H LEU 362 far 0 85 0 - 4.6-9.8 HB2 PRO 112 - H LEU 62 far 0 85 0 - 4.9-7.3 HB3 GLN 64 - H LEU 62 far 0 73 0 - 6.0-7.6 HB3 GLN 64 - H LEU 362 far 0 73 0 - 6.6-10.7 QB GLU 67 - H LEU 62 far 0 100 0 - 7.8-9.2 QB GLU 114 - H LEU 362 far 0 100 0 - 8.1-13.6 QB GLU 85 - H LEU 62 far 0 99 0 - 8.6-14.0 QG GLU 90 - H LEU 362 far 0 76 0 - 8.8-11.5 QB GLU 114 - H LEU 62 far 0 100 0 - 9.2-13.0 QG GLU 90 - H LEU 62 far 0 76 0 - 9.5-13.2 QB GLU 67 - H LEU 362 far 0 100 0 - 9.5-11.6 HG2 PRO 109 - H LEU 362 far 0 97 0 - 9.6-13.8 HB2 LEU 118 - H LEU 362 far 0 100 0 - 9.9-15.3 Violated in 5 structures by 0.15 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 2 out of 8 assignments used, quality = 0.92: QB ALA 61 + H LEU 62 OK 89 100 93 97 1.6-2.7 3.6=65, 2.9/177=50, 1603/3.0=23, 5.6/883=14...(20) QB ALA 61 + H LEU 362 OK 27 100 38 73 1.9-3.8 1600/3.8=24, 1670=21, 8209/4.8=9, 1603/3.0=8...(20) HB3 PRO 112 - H LEU 362 far 0 97 0 - 5.7-9.6 HB3 PRO 112 - H LEU 62 far 0 97 0 - 5.8-8.0 HB3 GLU 113 - H LEU 362 far 0 81 0 - 5.8-13.4 HG LEU 96 - H LEU 62 far 0 76 0 - 6.0-10.7 HG LEU 96 - H LEU 362 far 0 76 0 - 6.7-10.9 HB3 GLU 113 - H LEU 62 far 0 81 0 - 6.9-12.2 Violated in 5 structures by 0.04 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 2 out of 6 assignments used, quality = 0.97: HB2 LEU 62 + H LEU 62 OK 96 99 100 97 2.1-2.8 4.0=49, 1.8/885=43, 899/176=37, 3.0/884=34...(16) HB2 LEU 62 + H LEU 362 OK 22 99 30 74 1.9-4.9 3.0/884=16, 1.8/885=12, 3.1/888=11, 1871=10...(19) HG LEU 89 - H LEU 362 far 0 63 0 - 7.0-12.8 HG LEU 89 - H LEU 62 far 0 63 0 - 7.4-13.7 QB ARG 48 - H LEU 362 far 0 76 0 - 8.5-11.4 QB ARG 48 - H LEU 62 far 0 76 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 1 out of 6 assignments used, quality = 0.38: HG LEU 62 + H LEU 62 OK 38 100 40 94 1.8-4.6 3.0/883=40, 3.0/885=32, 2.1/888=26, 2.1/889=26...(17) HG LEU 62 - H LEU 362 poor 17 100 23 77 1.9-7.2 2.1/888=13, 2.1/889=11, 2282/3.6=11, 2278/4.8=9...(21) QB ALA 115 - H LEU 362 far 0 95 0 - 5.2-9.4 QB ALA 115 - H LEU 62 far 0 95 0 - 7.2-8.8 HB3 LEU 93 - H LEU 362 far 0 76 0 - 7.5-9.6 HB3 LEU 93 - H LEU 62 far 0 76 0 - 9.2-11.3 Violated in 16 structures by 0.73 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 2 out of 6 assignments used, quality = 0.93: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 2.3-3.6 4.0=77, 1.8/883=70, 3.0/884=45, 901/176=44...(15) HB3 LEU 62 + H LEU 362 OK 25 90 33 87 1.2-6.6 3.0/884=21, 1600/3.6=18, 1877=17, 1.8/883=16...(19) HB3 LEU 65 - H LEU 62 far 0 85 0 - 3.8-6.6 HB3 LEU 65 - H LEU 362 far 0 85 0 - 4.4-7.7 HB3 LEU 89 - H LEU 62 far 0 100 0 - 5.7-11.4 HB3 LEU 89 - H LEU 362 far 0 100 0 - 6.3-11.3 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 = 0.24: QG1 VAL 88 + H LEU 62 OK 24 98 25 98 3.2-5.9 8202/3.0=85, 2262/4.4=40, 2270/4.4=26, 2288/5.3=23...(14) QG1 VAL 88 - H LEU 362 far 5 98 5 - 4.5-7.5 HB3 LEU 96 - H LEU 362 far 0 100 0 - 6.1-9.7 HB3 LEU 96 - H LEU 62 far 0 100 0 - 6.8-10.0 QD1 LEU 93 - H LEU 362 far 0 85 0 - 7.0-9.3 QD1 LEU 93 - H LEU 62 far 0 85 0 - 7.1-10.6 QD1 LEU 118 - H LEU 362 far 0 90 0 - 8.0-13.2 QD2 LEU 118 - H LEU 362 far 0 100 0 - 8.5-14.0 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.3-13.4 QD2 LEU 86 - H LEU 62 far 0 68 0 - 9.9-15.2 QD2 LEU 118 - H LEU 62 far 0 100 0 - 10.0-13.5 Violated in 20 structures by 1.72 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 65 + H LEU 62 OK 90 96 95 99 1.8-4.0 2368/3.0=48, 1598/3.6=45, 2261/4.4=34, 2399=30...(26) QD1 LEU 65 + H LEU 362 OK 47 96 55 90 1.4-4.4 2368/3.0=25, 2261/4.8=22, 1598/3.6=20, 2399=15...(22) QD2 LEU 89 - H LEU 362 far 0 63 0 - 4.8-9.3 QD2 LEU 89 - H LEU 62 far 0 63 0 - 5.0-10.1 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 4.19 A increased from 3.73 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 62 OK 95 100 95 100 1.0-3.6 4.4=88, 2.1/884=63, 3.1/883=63, 779/3.0=55...(36) QD2 LEU 62 + H LEU 362 OK 50 100 50 99 2.4-6.2 8214/2215=40, 8209/3.6=32, 2.1/884=29, 8218/161=25...(40) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 4.32 A increased from 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 2.4-4.3 4.4=96, 3.1/883=65, 2.1/884=65, 3.1/885=55...(28) QD1 LEU 62 + H LEU 362 OK 43 98 45 98 1.1-5.4 2.1/884=30, 2.1/888=26, 2304=22, 146/3.0=21...(31) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.81 A increased from 4.05 A): 2 out of 9 assignments used, quality = 0.74: HG2 GLU 60 + H ALA 61 OK 64 73 88 100 1.9-5.2 5.0=90, 3.0/2252=61, 2227/3.6=59, 5.1/174=57...(8) HG3 GLU 60 + H ALA 61 OK 28 63 45 100 2.7-5.4 5.0=90, 3.0/2252=61, 5.1/174=57, 3.0/891=48...(7) HB2 PRO 58 - H ALA 361 far 17 97 18 - 3.7-9.0 HG2 GLU 60 - H ALA 361 far 9 73 13 - 1.4-8.3 HG3 GLU 60 - H ALA 361 far 6 63 10 - 2.3-9.0 HB2 PRO 58 - H ALA 61 far 2 97 3 - 4.8-6.4 HG2 GLU 67 - H ALA 61 far 0 99 0 - 7.6-10.7 HG2 GLN 101 - H ALA 361 far 0 99 0 - 8.5-12.9 HG2 GLN 101 - H ALA 61 far 0 99 0 - 10.0-13.0 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 13 assignments used, quality = 0.97: HB2 GLU 60 + H ALA 61 OK 95 100 95 100 2.1-4.2 4.1=100 QB GLN 59 + H ALA 61 OK 32 95 35 96 3.7-4.8 4.0/174=57, 881/177=39, 837/162=33, 5.4/872=31...(12) QB GLN 59 + H ALA 361 OK 26 95 43 64 1.0-5.5 ~1672=25, 881/177=20, 2213=12, 837/162=11...(10) HB2 GLU 60 - H ALA 361 far 10 100 10 - 1.9-7.3 HB3 GLN 64 - H ALA 61 far 0 87 0 - 5.2-7.3 HB3 GLN 64 - H ALA 361 far 0 87 0 - 6.1-10.3 HB2 PRO 112 - H ALA 361 far 0 71 0 - 7.1-12.0 HB2 PRO 112 - H ALA 61 far 0 71 0 - 7.6-9.8 QB GLU 67 - H ALA 61 far 0 100 0 - 8.5-9.6 HG3 PRO 97 - H ALA 361 far 0 76 0 - 9.2-11.1 HG3 PRO 97 - H ALA 61 far 0 76 0 - 9.7-12.5 QB GLU 67 - H ALA 361 far 0 100 0 - 10.0-12.7 QB GLU 114 - H ALA 361 far 0 98 0 - 10.0-15.0 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 15 100 15 - 2.5-4.4 HG LEU 96 - H ALA 61 far 0 76 0 - 6.6-9.8 HG LEU 96 - H ALA 361 far 0 76 0 - 6.6-9.7 HB3 GLU 113 - H ALA 361 far 0 81 0 - 7.0-15.1 HB3 PRO 112 - H ALA 61 far 0 97 0 - 8.1-10.3 HB3 GLU 113 - H ALA 61 far 0 81 0 - 8.3-14.3 HB3 PRO 112 - H ALA 361 far 0 97 0 - 8.5-11.9 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 361 far 0 63 0 - 6.5-10.8 QB ALA 115 + H ALA 61 far 0 63 0 - 7.4-10.3 QB ALA 55 + H ALA 61 far 0 100 0 - 8.0-11.2 QB ALA 55 + H ALA 361 far 0 100 0 - 8.2-12.5 Violated in 20 structures by 3.03 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: HB3 LEU 62 + H ALA 361 far 13 87 15 - 3.3-8.2 QG2 THR 56 + H ALA 61 far 7 95 8 - 2.9-5.7 HG3 GLN 91 + H ALA 361 far 2 89 3 - 3.6-8.7 QG2 THR 56 + H ALA 361 far 0 95 0 - 4.1-9.1 HB3 LEU 62 + H ALA 61 far 0 87 0 - 4.3-6.3 HG3 GLN 91 + H ALA 61 far 0 89 0 - 6.8-10.8 Violated in 7 structures by 0.08 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLN 64 + H ALA 63 OK 92 100 93 100 2.8-5.6 907/180=86, 2326/900=77, 879/176=55, 2340/202=45...(9) HG2 GLN 64 - H ALA 363 far 2 100 3 - 4.7-8.7 HB3 ASP 120 - H ALA 363 far 0 100 0 - 6.9-18.5 HB3 ASP 120 - H ALA 63 far 0 100 0 - 7.9-17.1 HA ARG 44 - H ALA 363 far 0 97 0 - 9.9-12.2 Violated in 3 structures by 0.06 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 113 - H ALA 363 poor 20 92 30 71 1.9-13.4 3841/2.9=54, 3833/4.8=14, 3832/4.8=11, 3.9/391=7...(6) HG3 GLN 59 - H ALA 63 poor 19 100 23 85 3.2-7.6 880/176=61, 3.7/2216=30, 8211/5.1=29, 2207/5.1=23 HG2 GLU 113 - H ALA 63 far 5 92 5 - 4.1-11.3 HG3 GLN 59 - H ALA 363 far 0 100 0 - 5.4-7.6 QB GLU 90 - H ALA 363 far 0 81 0 - 7.1-9.7 QB GLU 90 - H ALA 63 far 0 81 0 - 9.5-13.1 Violated in 7 structures by 0.58 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 0 out of 15 assignments used, quality = 0.00: QB GLN 59 + H ALA 63 far 12 99 13 - 3.3-6.0 HB3 GLN 64 + H ALA 63 far 0 73 0 - 4.2-6.1 QB GLN 59 + H ALA 363 far 0 99 0 - 4.2-7.0 HB2 PRO 112 + H ALA 363 far 0 85 0 - 4.5-10.9 HB2 GLU 60 + H ALA 63 far 0 98 0 - 4.9-7.0 HB3 GLN 64 + H ALA 363 far 0 73 0 - 5.5-9.1 HB2 PRO 112 + H ALA 63 far 0 85 0 - 5.8-8.5 HB2 GLU 60 + H ALA 363 far 0 98 0 - 6.2-9.7 QB GLU 67 + H ALA 63 far 0 100 0 - 6.3-8.0 QB GLU 114 + H ALA 363 far 0 100 0 - 7.1-15.8 QB GLU 67 + H ALA 363 far 0 100 0 - 7.4-9.2 QB GLU 85 + H ALA 63 far 0 99 0 - 7.8-13.6 QG GLU 90 + H ALA 363 far 0 76 0 - 8.9-11.6 HG2 PRO 109 + H ALA 363 far 0 97 0 - 9.3-15.8 HB2 LEU 118 + H ALA 363 far 0 100 0 - 9.4-17.1 Violated in 9 structures by 0.08 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.88 A increased from 3.45 A): 1 out of 6 assignments used, quality = 0.89: HB2 LEU 62 + H ALA 63 OK 89 99 90 99 2.4-4.2 1878=82, 1.8/901=65, 883/176=55, 3.1/904=33...(10) HB2 LEU 62 - H ALA 363 far 2 99 3 - 3.8-7.5 QB ARG 48 - H ALA 363 far 0 76 0 - 7.7-11.6 HG LEU 89 - H ALA 363 far 0 63 0 - 8.8-11.4 HG LEU 89 - H ALA 63 far 0 63 0 - 9.1-14.7 QB LEU 84 - H ALA 363 far 0 100 0 - 9.5-12.0 Violated in 2 structures by 0.02 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 63 + H ALA 63 OK 89 95 100 94 2.1-2.4 2.9=80, 911/180=34, 2326/895=13, 5.9/176=10...(10) QB ALA 63 - H ALA 363 far 0 95 0 - 3.0-5.7 QG ARG 66 - H ALA 63 far 0 60 0 - 4.7-6.8 QG ARG 66 - H ALA 363 far 0 60 0 - 5.5-9.7 HB2 LEU 96 - H ALA 363 far 0 87 0 - 9.3-12.7 HB2 LEU 96 - H ALA 63 far 0 87 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.24 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.93: HB3 LEU 62 + H ALA 63 OK 93 98 95 100 2.1-4.2 1.8/899=85, 2296=77, 4.0/176=63, 3.1/904=40...(11) HB3 LEU 62 - H ALA 363 poor 20 98 20 - 3.3-8.7 HB3 LEU 65 - H ALA 363 poor 15 68 23 - 2.7-5.9 HB3 LEU 65 - H ALA 63 far 2 68 3 - 4.3-6.8 HB3 LEU 89 - H ALA 63 far 0 97 0 - 7.3-12.1 HB3 LEU 89 - H ALA 363 far 0 97 0 - 8.0-10.1 Violated in 2 structures by 0.02 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 2 assignments used, quality = 0.96: QD2 LEU 62 + H ALA 63 OK 94 99 95 100 1.5-4.7 5.1=78, 3.1/899=78, 3.1/901=72, 4.4/176=69...(20) QD2 LEU 62 + H ALA 363 OK 29 99 30 96 1.9-6.7 8214/2216=32, 779/3.6=26, 888/176=24, 2284/4.3=24...(17) Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 5.00 A increased from 4.44 A): 2 out of 2 assignments used, quality = 0.91: QD1 LEU 62 + H ALA 63 OK 86 98 88 100 3.8-5.2 5.1=92, 3.1/899=84, 3.1/901=78, 4.4/176=75...(15) QD1 LEU 62 + H ALA 363 OK 39 98 43 94 2.9-6.9 8311=30, 2279/5.0=24, 146/3.6=24, 889/176=23...(14) Violated in 1 structures by 0.01 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 2 out of 5 assignments used, quality = 0.80: QD1 LEU 65 + H ALA 63 OK 70 90 80 97 2.4-4.5 4.7/202=51, 2368/3.6=45, 2361/5.1=29, 1598/6.2=27...(12) QD1 LEU 65 + H ALA 363 OK 34 90 50 75 1.2-3.6 2368/3.6=24, 2361/4.8=23, 2400/202=15, 2.1/2406=14...(10) QD2 LEU 89 - H ALA 363 far 0 100 0 - 5.9-9.7 QD2 LEU 89 - H ALA 63 far 0 100 0 - 6.9-11.1 QD1 LEU 87 - H ALA 363 far 0 100 0 - 9.7-11.2 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 = 0.95: HG2 GLN 64 + H GLN 64 OK 95 100 95 100 1.7-3.7 2339=99, 3.0/909=58, 1.8/2351=55, 1337/3.0=51...(18) HG2 GLN 64 - H GLN 364 far 2 100 3 - 3.1-10.1 HB3 ASP 120 - H GLN 364 far 0 100 0 - 8.3-20.0 HA ARG 44 - H GLN 364 far 0 97 0 - 8.3-10.2 HA ARG 44 - H GLN 64 far 0 97 0 - 8.5-13.2 HB3 ASP 120 - H GLN 64 far 0 100 0 - 9.8-18.5 Violated in 1 structures by 0.01 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 4.17 A increased from 3.51 A): 1 out of 10 assignments used, quality = 0.92: HG3 GLN 64 + H GLN 64 OK 92 100 93 100 1.9-4.4 2351=100, 1.8/907=92, 3.0/909=79, 3.0/2347=67...(18) HG2 GLU 113 - H GLN 364 far 10 96 10 - 3.3-15.1 HG3 GLN 64 - H GLN 364 far 2 100 3 - 3.9-10.0 HG3 GLN 59 - H GLN 64 far 0 63 0 - 5.3-8.9 HG3 GLN 59 - H GLN 364 far 0 63 0 - 6.1-9.5 HG2 GLN 59 - H GLN 64 far 0 71 0 - 6.2-9.1 HG2 GLU 113 - H GLN 64 far 0 96 0 - 6.3-13.0 QB GLU 90 - H GLN 364 far 0 99 0 - 6.4-10.3 HG2 GLN 59 - H GLN 364 far 0 71 0 - 7.5-9.6 QB GLU 90 - H GLN 64 far 0 99 0 - 9.5-13.0 Violated in 3 structures by 0.02 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.92: HB2 GLN 64 + H GLN 64 OK 92 100 93 99 2.1-3.3 2343=68, 1.8/2347=52, 3.0/907=46, 3.0/2351=37...(17) HB2 GLN 64 - H GLN 364 far 0 100 0 - 3.9-7.8 HG3 GLU 114 - H GLN 364 far 0 90 0 - 9.1-19.7 HB2 LEU 89 - H GLN 364 far 0 83 0 - 9.1-11.8 HG2 PRO 58 - H GLN 364 far 0 71 0 - 9.1-12.6 HB2 LEU 89 - H GLN 64 far 0 83 0 - 9.2-14.2 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.3-11.6 QG GLU 125 - H GLN 364 far 0 87 0 - 9.6-26.5 Violated in 3 structures by 0.05 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.83 A increased from 3.23 A): 1 out of 15 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.4-3.8 3.8=100 QB GLU 67 - H GLN 64 far 0 92 0 - 4.5-6.0 HB2 GLU 60 - H GLN 64 far 0 97 0 - 4.7-7.7 HB3 GLN 64 - H GLN 364 far 0 100 0 - 4.9-9.4 QB GLN 59 - H GLN 364 far 0 65 0 - 4.9-7.5 QB GLN 59 - H GLN 64 far 0 65 0 - 5.3-7.5 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.8-10.6 HB2 GLU 60 - H GLN 364 far 0 97 0 - 6.3-10.7 QB GLU 67 - H GLN 364 far 0 92 0 - 6.4-9.8 HB2 LEU 68 - H GLN 364 far 0 68 0 - 7.6-11.0 QB GLU 85 - H GLN 64 far 0 93 0 - 8.1-14.1 QG GLU 90 - H GLN 364 far 0 100 0 - 8.2-12.2 QG GLU 53 - H GLN 64 far 0 90 0 - 8.2-12.1 QG GLU 53 - H GLN 364 far 0 90 0 - 8.5-14.0 QB GLU 114 - H GLN 364 far 0 76 0 - 8.8-16.9 Violated in 0 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 5 assignments used, quality = 0.91: QB ALA 63 + H GLN 64 OK 91 99 93 99 2.3-3.2 1697=92, 900/180=49, 2326/907=26, 934/201=18...(12) QB ALA 63 - H GLN 364 far 10 99 10 - 2.2-4.7 HG3 ARG 70 - H GLN 64 far 0 63 0 - 8.5-11.9 HB2 LEU 96 - H GLN 64 far 0 96 0 - 9.7-14.5 HB2 LEU 96 - H GLN 364 far 0 96 0 - 9.8-13.2 Violated in 6 structures by 0.03 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.87: HG2 GLN 64 + HE21 GLN 64 OK 87 100 90 97 2.1-3.5 3.5=88, 2339/188=25, 3.0/915=24, 1337/5.5=21...(7) HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 4.0-12.9 HB3 ASP 120 - HE21 GLN 364 far 0 97 0 - 5.5-21.8 HA ARG 44 - HE21 GLN 364 far 0 100 0 - 9.1-13.6 HB3 ASP 120 - HE21 GLN 64 far 0 97 0 - 9.5-19.3 Violated in 2 structures by 0.01 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.92: HG3 GLN 64 + HE21 GLN 64 OK 92 97 95 100 2.1-3.7 3.5=100 HG3 GLN 64 - HE21 GLN 364 far 7 97 8 - 2.4-12.4 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 4.8-12.7 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 5.8-11.1 HG2 GLU 113 - HE21 GLN 364 far 0 99 0 - 5.9-19.5 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 8.9-16.3 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 9.4-13.6 Violated in 2 structures by 0.03 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.29: HG3 GLU 60 + HE21 GLN 64 OK 29 93 33 97 2.3-5.3 923/1.7=66, 1.8/2242=54, 2238=36, 3.0/916=33...(9) HG3 GLU 60 - HE21 GLN 364 far 2 93 3 - 3.0-13.6 HG2 GLU 67 - HE21 GLN 364 far 0 99 0 - 5.4-11.7 HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 6.8-8.9 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 8.1-14.4 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.7-11.9 Violated in 15 structures by 0.84 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 = 0.97: HB3 GLN 64 + HE21 GLN 64 OK 95 100 95 100 1.9-4.7 4.6=98, 3.0/912=85, 3.0/396=47, 3.8/188=47...(7) HB2 GLU 60 + HE21 GLN 64 OK 39 97 40 100 2.0-6.0 3.0/914=80, 3.0/2242=68, 1.8/916=66, ~923=52...(9) HB3 GLN 64 - HE21 GLN 364 far 7 100 8 - 3.6-12.0 QB GLN 59 - HE21 GLN 364 far 3 65 5 - 3.9-9.7 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 5.1-12.0 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 5.3-11.5 QB GLU 67 - HE21 GLN 364 far 0 92 0 - 5.4-12.2 QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.4-10.2 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 5.8-8.5 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.4-8.2 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.2-13.1 HB2 LEU 68 - HE21 GLN 364 far 0 68 0 - 8.5-14.2 QB GLU 114 - HE21 GLN 364 far 0 76 0 - 9.2-19.7 Violated in 1 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 5.07 A increased from 4.27 A): 1 out of 5 assignments used, quality = 0.82: HB3 GLU 60 + HE21 GLN 64 OK 82 100 83 100 3.0-5.8 3.0/914=90, 3.0/2242=80, ~923=63, 1767/919=54...(9) HB3 GLU 60 - HE21 GLN 364 far 2 100 3 - 4.1-11.4 HB2 GLU 113 - HE21 GLN 364 far 0 97 0 - 8.0-21.4 HB3 PRO 126 - HE21 GLN 364 far 0 71 0 - 8.3-33.4 HB3 PRO 97 - HE21 GLN 64 far 0 63 0 - 9.3-16.7 Violated in 3 structures by 0.06 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 5.06 A increased from 4.77 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 63 + HE21 GLN 64 OK 97 100 98 100 2.6-5.0 926/1.7=86, 2321/3.5=72, 1697/188=64, 5.0/396=43...(8) QB ALA 63 - HE21 GLN 364 far 15 100 15 - 3.9-8.5 QB ALA 117 - HE21 GLN 364 far 2 65 3 - 4.3-17.8 HB2 LEU 96 - HE21 GLN 64 far 0 100 0 - 8.4-15.2 HB2 LEU 96 - HE21 GLN 364 far 0 100 0 - 9.1-14.0 Violated in 4 structures by 0.01 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 - 7.0-12.1 QB ALA 55 + HE21 GLN 364 far 0 99 0 - 8.0-15.3 Violated in 20 structures by 4.00 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 5.50 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.82: QG2 THR 56 + HE21 GLN 64 OK 82 100 83 100 3.3-6.1 1765/914=88, 1770/1.7=83, 2231/2242=75, 1767/916=69 QG2 THR 56 - HE21 GLN 364 far 10 100 10 - 3.4-11.0 HG3 GLN 91 - HE21 GLN 364 far 2 100 3 - 5.0-10.8 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 8.5-12.6 Violated in 6 structures by 0.14 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 364 far 2 73 3 - 4.3-10.1 QD1 LEU 68 + HE21 GLN 64 far 0 73 0 - 5.3-8.9 QD2 LEU 87 + HE21 GLN 364 far 0 73 0 - 9.8-13.5 Violated in 20 structures by 2.17 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.91 A increased from 3.68 A): 1 out of 5 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.1-3.9 3.5=100 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 4.3-13.8 HB3 ASP 120 - HE22 GLN 364 far 0 97 0 - 5.1-21.3 HA ARG 44 - HE22 GLN 364 far 0 100 0 - 8.8-12.4 HB3 ASP 120 - HE22 GLN 64 far 0 97 0 - 9.5-20.9 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 2.6-4.0 3.5=100 HG3 GLN 64 - HE22 GLN 364 far 7 97 8 - 2.7-14.0 HG3 GLN 59 - HE22 GLN 364 far 0 78 0 - 5.9-11.5 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 5.9-11.6 HG2 GLU 113 - HE22 GLN 364 far 0 99 0 - 6.3-18.7 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 9.1-17.7 QB GLU 90 - HE22 GLN 364 far 0 100 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.31: HG3 GLU 60 + HE22 GLN 64 OK 31 81 40 98 2.3-5.4 914/1.7=79, ~2242=45, 3.0/925=32, 2237=31...(8) HG3 GLU 60 - HE22 GLN 364 far 0 81 0 - 4.0-13.9 HG2 GLU 67 - HE22 GLN 364 far 0 100 0 - 4.9-13.3 HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.0-9.2 HB2 PRO 58 - HE22 GLN 364 far 0 87 0 - 7.7-14.1 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 8.9-12.4 Violated in 15 structures by 0.85 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.89 A increased from 4.35 A): 2 out of 13 assignments used, quality = 0.98: HB3 GLN 64 + HE22 GLN 64 OK 97 100 98 100 3.4-4.7 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 31 97 33 100 2.4-5.8 3.0/923=83, 1.8/925=65, ~914=62, ~916=58...(8) HB3 GLN 64 - HE22 GLN 364 far 10 100 10 - 3.4-13.7 QB GLN 59 - HE22 GLN 364 far 5 65 8 - 4.4-10.1 QB GLU 67 - HE22 GLN 364 far 2 92 3 - 4.8-13.6 QG GLU 53 - HE22 GLN 64 far 2 90 3 - 4.6-9.5 HB2 GLU 60 - HE22 GLN 364 far 0 97 0 - 5.7-12.4 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 5.9-11.8 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 6.7-9.3 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.8-8.8 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.5-13.3 HB2 LEU 68 - HE22 GLN 364 far 0 68 0 - 8.8-13.5 QB GLU 114 - HE22 GLN 364 far 0 76 0 - 9.4-20.6 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 5.50 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.66: HB3 GLU 60 + HE22 GLN 64 OK 66 76 88 100 4.0-5.9 3.0/923=93, ~914=75, ~2242=67, ~2238=59...(8) HB3 GLU 60 - HE22 GLN 364 far 4 76 5 - 4.7-11.7 HG LEU 68 - HE22 GLN 364 far 0 96 0 - 6.8-12.5 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 8.2-12.5 HB2 GLU 113 - HE22 GLN 364 far 0 97 0 - 8.6-21.0 Violated in 6 structures by 0.11 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.32: QB ALA 63 + HE22 GLN 64 OK 32 100 33 98 2.5-6.0 917/1.7=74, 2321/3.5=67, 911/388=52, 5.0/394=38...(6) QB ALA 63 - HE22 GLN 364 far 5 100 5 - 4.1-8.2 QB ALA 117 - HE22 GLN 364 far 0 65 0 - 5.1-17.8 HB2 LEU 96 - HE22 GLN 64 far 0 100 0 - 8.6-16.4 HB2 LEU 96 - HE22 GLN 364 far 0 100 0 - 9.2-15.6 Violated in 18 structures by 1.10 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 6.8-11.6 QB ALA 55 + HE22 GLN 364 far 0 95 0 - 7.2-14.9 Violated in 20 structures by 3.84 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 5.50 A increased from 4.48 A): 1 out of 4 assignments used, quality = 0.85: QG2 THR 56 + HE22 GLN 64 OK 85 100 85 100 2.8-5.8 1770=99, 1765/923=86, 919/1.7=82, 2233/925=45 QG2 THR 56 - HE22 GLN 364 far 10 100 10 - 3.2-12.2 HG3 GLN 91 - HE22 GLN 364 far 2 100 3 - 5.1-11.9 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 7.8-13.2 Violated in 5 structures by 0.17 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 364 far 9 89 10 - 4.5-10.2 QD1 LEU 68 + HE22 GLN 64 far 0 89 0 - 5.6-9.0 Violated in 20 structures by 1.88 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.66 A increased from 3.44 A): 1 out of 8 assignments used, quality = 0.97: HB2 LEU 65 + H LEU 65 OK 97 99 98 100 2.1-3.6 4.0=78, 1.8/933=72, 3.1/937=32, 3.0/935=31...(18) HB2 LEU 65 - H LEU 365 far 2 99 3 - 3.2-6.2 QB ARG 70 - H LEU 65 far 0 68 0 - 7.1-10.2 HB3 GLU 81 - H LEU 65 far 0 95 0 - 7.9-16.3 QB ARG 46 - H LEU 65 far 0 63 0 - 7.9-10.9 QB ARG 70 - H LEU 365 far 0 68 0 - 8.9-11.4 QB ARG 46 - H LEU 365 far 0 63 0 - 9.1-10.0 HB2 LEU 93 - H LEU 365 far 0 78 0 - 9.5-12.0 Violated in 2 structures by 0.01 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 4.07 A increased from 3.62 A): 1 out of 7 assignments used, quality = 0.85: HB2 GLN 64 + H LEU 65 OK 85 97 88 100 2.4-4.0 2344=95, 909/201=67, 3.0/939=45, 2330/207=39...(14) HB VAL 88 - H LEU 65 far 9 57 15 - 3.3-8.5 HB2 GLN 64 - H LEU 365 far 2 97 3 - 3.6-8.9 HB VAL 88 - H LEU 365 far 1 57 3 - 4.0-8.1 HB2 LEU 89 - H LEU 365 far 0 65 0 - 7.8-10.8 HB2 LEU 89 - H LEU 65 far 0 65 0 - 8.0-12.9 HG3 GLU 114 - H LEU 365 far 0 76 0 - 9.7-19.3 Violated in 7 structures by 0.10 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.53 A increased from 3.62 A): 2 out of 14 assignments used, quality = 0.96: HB3 GLN 64 + H LEU 65 OK 95 100 95 100 2.4-4.6 4.3=100 QB GLU 67 + H LEU 65 OK 23 78 35 84 3.9-5.3 2.5/2478=33, 7.7/930=21, 7.7/933=21, 2348=15...(10) HB2 LEU 68 - H LEU 65 far 6 85 8 - 3.9-8.7 HB3 GLN 64 - H LEU 365 far 2 100 3 - 4.2-10.1 HB2 GLU 60 - H LEU 65 far 0 87 0 - 5.8-8.8 QB GLU 67 - H LEU 365 far 0 78 0 - 6.0-9.2 QG GLU 90 - H LEU 365 far 0 100 0 - 6.1-10.4 HB2 GLU 60 - H LEU 365 far 0 87 0 - 6.7-11.7 HB2 LEU 68 - H LEU 365 far 0 85 0 - 6.8-10.1 QB GLU 85 - H LEU 65 far 0 81 0 - 7.6-13.2 QG GLU 53 - H LEU 65 far 0 98 0 - 9.3-13.1 QG GLU 90 - H LEU 65 far 0 100 0 - 9.5-13.3 QB GLN 71 - H LEU 65 far 0 100 0 - 9.6-11.9 QB GLU 114 - H LEU 365 far 0 57 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.2-3.7 4.0=82, 1.8/930=75, 3.1/937=33, 3.0/935=32...(20) HB3 LEU 65 - H LEU 365 far 12 100 13 - 3.0-5.6 HB3 LEU 89 - H LEU 65 far 0 87 0 - 8.1-12.1 HB3 LEU 89 - H LEU 365 far 0 87 0 - 8.1-10.7 HB3 LEU 86 - H LEU 365 far 0 95 0 - 9.4-13.3 HB3 LEU 93 - H LEU 365 far 0 87 0 - 9.9-12.3 Violated in 2 structures by 0.00 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 = 0.95: QB ALA 63 + H LEU 65 OK 95 100 95 100 3.9-4.9 1697/201=87, 2.9/202=73, 1698=62, 5.0/203=49...(17) QB ALA 63 - H LEU 365 poor 19 100 50 39 1.7-4.4 1698=12, 5.9/938=11, 7.8/936=7, 7.8/937=7...(6) HG3 ARG 70 - H LEU 65 far 0 81 0 - 7.5-10.9 QB ALA 117 - H LEU 365 far 0 65 0 - 7.7-15.7 HG3 ARG 70 - H LEU 365 far 0 81 0 - 8.9-13.6 Violated in 1 structures by 0.00 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A): 2 out of 7 assignments used, quality = 0.90: HG LEU 65 + H LEU 65 OK 85 100 85 100 1.6-4.7 3.0/930=75, 3.0/933=74, 4.8=74, 2.1/937=54...(18) HG LEU 65 + H LEU 365 OK 35 100 43 82 0.7-4.9 2393=26, 2.1/936=24, 2.1/937=24, 2363/4.8=16...(12) QD2 LEU 87 - H LEU 365 far 0 73 0 - 6.0-8.3 QD2 LEU 68 - H LEU 65 far 0 99 0 - 6.0-8.6 QD2 LEU 87 - H LEU 65 far 0 73 0 - 6.9-9.2 QD2 LEU 68 - H LEU 365 far 0 99 0 - 8.3-9.7 QG2 VAL 119 - H LEU 365 far 0 99 0 - 8.4-14.4 Violated in 2 structures by 0.02 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 4.28 A increased from 3.81 A): 2 out of 10 assignments used, quality = 0.98: QD1 LEU 65 + H LEU 65 OK 97 100 98 100 1.4-3.9 4.7=77, 3.1/930=71, 3.1/933=70, 2.1/937=52...(23) QD1 LEU 65 + H LEU 365 OK 45 100 50 91 1.7-4.2 2400=29, 8283/6.8=24, 2.1/937=23, 2.1/935=20...(16) QD2 LEU 89 - H LEU 365 far 0 81 0 - 6.0-9.9 QD2 LEU 89 - H LEU 65 far 0 81 0 - 6.6-10.9 QD1 LEU 87 - H LEU 65 far 0 85 0 - 7.9-11.0 QD1 LEU 87 - H LEU 365 far 0 85 0 - 8.0-9.4 QD1 LEU 84 - H LEU 65 far 0 85 0 - 9.0-11.8 QD2 LEU 45 - H LEU 365 far 0 60 0 - 9.3-11.7 QD2 LEU 45 - H LEU 65 far 0 60 0 - 9.6-11.9 QD1 LEU 84 - H LEU 365 far 0 85 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 4.18 A increased from 3.93 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 65 + H LEU 65 OK 97 100 98 100 1.2-4.2 793/3.0=75, 4.7=71, 3.1/930=68, 3.1/933=67...(20) QD2 LEU 65 + H LEU 365 OK 42 100 48 89 1.2-4.3 2408=28, 2.1/936=22, 2.1/935=19, 8298/2.9=15...(19) HG2 ARG 44 - H LEU 65 far 0 97 0 - 5.5-11.0 HG2 ARG 44 - H LEU 365 far 0 97 0 - 6.6-11.7 Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.38 A increased from 5.06 A): 2 out of 5 assignments used, quality = 0.91: QD2 LEU 62 + H LEU 65 OK 84 99 85 100 4.2-5.6 3.9/203=73, 2315=61, 5.1/202=58, 6.4/207=42...(17) QD2 LEU 62 + H LEU 365 OK 42 99 45 93 3.4-7.1 2374/4.8=35, 2261/4.8=29, 2315=28, 2367/4.0=22...(14) HB3 ARG 44 - H LEU 365 far 0 90 0 - 7.7-11.0 HB3 ARG 44 - H LEU 65 far 0 90 0 - 8.0-9.9 QD1 LEU 73 - H LEU 365 far 0 100 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 5.00 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.84: HG2 GLN 64 + H LEU 65 OK 84 90 93 100 3.2-4.8 5.3=86, 3.0/931=83, 2339/201=78, 1337/3.6=73...(14) HG2 GLN 64 - H LEU 365 far 11 90 13 - 2.1-9.8 HA ARG 44 - H LEU 65 far 0 76 0 - 6.9-10.9 HA ARG 44 - H LEU 365 far 0 76 0 - 7.4-9.5 HG2 GLN 71 - H LEU 65 far 0 100 0 - 9.1-12.2 Violated in 5 structures by 0.03 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.83 A increased from 4.07 A): 2 out of 5 assignments used, quality = 0.86: HD2 ARG 66 + H ARG 66 OK 80 87 93 100 1.1-3.4 3.2/941=92, 2.5/942=92, 2441=59, 1.8/2439=52...(15) HD2 ARG 66 + H ARG 366 OK 28 87 35 91 1.1-6.1 1.8/2439=22, 2.5/2443=20, 2441=19, 184/2.9=19...(20) HB3 PHE 92 - H ARG 66 far 2 83 3 - 4.5-8.9 HB3 PHE 92 - H ARG 366 far 0 83 0 - 5.9-8.4 HE2 LYS 80 - H ARG 66 far 0 97 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 5 assignments used, quality = 0.94: QB ARG 66 + H ARG 66 OK 94 98 100 95 2.1-3.0 3.3=69, 2.1/942=45, 3.8/210=26, 3.2/940=15...(14) QB ARG 66 - H ARG 366 far 0 98 0 - 3.4-5.9 QB ALA 61 - H ARG 66 far 0 76 0 - 4.9-6.4 QB ALA 61 - H ARG 366 far 0 76 0 - 5.5-7.0 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.9-13.7 Violated in 2 structures by 0.01 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.81: QG ARG 66 + H ARG 66 OK 81 99 83 99 1.2-3.3 2.1/941=83, 4.3=59, 4.5/210=34, 2.5/940=28...(15) QG ARG 66 - H ARG 366 far 17 99 18 - 2.3-5.4 QB ALA 95 - H ARG 66 far 0 60 0 - 5.9-9.5 QB ALA 95 - H ARG 366 far 0 60 0 - 7.1-9.1 QB ALA 43 - H ARG 66 far 0 68 0 - 8.0-10.8 QB ALA 43 - H ARG 366 far 0 68 0 - 8.2-11.4 QG ARG 74 - H ARG 66 far 0 100 0 - 8.7-11.4 Violated in 8 structures by 0.14 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.92: HB3 LEU 65 + H ARG 66 OK 92 100 93 99 1.6-3.5 4.2=79, 933/4.6=40, 3.1/946=36, 3.1/947=31...(17) HB3 LEU 65 - H ARG 366 poor 18 100 28 64 3.1-5.4 3.1/946=16, 3.1/947=14, 179/5.0=11, ~8296=11...(12) HB3 LEU 89 - H ARG 366 far 0 87 0 - 7.0-10.4 HB3 LEU 86 - H ARG 366 far 0 95 0 - 7.0-12.0 HB3 LEU 89 - H ARG 66 far 0 87 0 - 7.3-9.6 HB3 LEU 86 - H ARG 66 far 0 95 0 - 7.5-12.3 HB3 LEU 93 - H ARG 366 far 0 87 0 - 9.7-12.1 Violated in 4 structures by 0.06 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 4.34 A increased from 3.86 A): 1 out of 4 assignments used, quality = 0.87: QG2 VAL 88 + H ARG 66 OK 87 100 88 100 1.4-4.2 8234/3.0=86, 3162=79, 3145/3.3=50, 2.1/945=47...(12) QG2 VAL 88 - H ARG 366 poor 17 100 23 74 3.0-6.2 2425/3.1=23, ~3139=16, 2411/4.3=16, 3162=16...(9) Violated in 7 structures by 0.14 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 4.85 A increased from 3.88 A): 2 out of 8 assignments used, quality = 0.88: QG1 VAL 88 + H ARG 66 OK 83 98 85 100 2.6-5.0 2430/3.0=77, 2.1/944=72, 2767=64, ~8234=62...(20) QG1 VAL 88 + H ARG 366 OK 25 98 30 86 3.8-6.0 ~3139=21, 2426/3.1=21, 2767=19, ~2425=17...(14) QD2 LEU 86 - H ARG 66 far 0 68 0 - 5.9-11.0 QD2 LEU 86 - H ARG 366 far 0 68 0 - 6.5-10.2 QD1 LEU 93 - H ARG 66 far 0 85 0 - 8.3-12.8 QD1 LEU 93 - H ARG 366 far 0 85 0 - 9.5-12.3 Violated in 1 structures by 0.04 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 11 assignments used, quality = 0.92: QD1 LEU 65 + H ARG 66 OK 86 100 88 99 2.1-4.4 4.9=63, 3.1/943=53, 2.1/947=42, 6.3/941=29...(19) QD1 LEU 65 + H ARG 366 OK 39 100 43 93 1.7-5.4 8283/4.3=46, 8282/2767=30, ~8296=19, 2.1/947=19...(18) QD1 LEU 87 - H ARG 66 far 0 85 0 - 5.1-9.0 QD2 LEU 89 - H ARG 66 far 0 81 0 - 5.5-9.5 QD2 LEU 89 - H ARG 366 far 0 81 0 - 5.6-9.3 QD1 LEU 87 - H ARG 366 far 0 85 0 - 5.9-7.1 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.4-9.3 QD1 LEU 84 - H ARG 366 far 0 85 0 - 7.9-10.2 QD2 LEU 45 - H ARG 66 far 0 60 0 - 9.0-12.2 Violated in 4 structures by 0.05 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 3.4-4.5 4.9=88, 793/3.6=77, 3.1/943=64, 2.1/946=59...(20) QD2 LEU 65 + H ARG 366 OK 44 100 48 93 1.3-5.4 8296/3.1=38, 2.1/946=27, 8295/4.3=21, 2408/4.6=17...(19) HG2 ARG 44 - H ARG 66 far 7 100 8 - 4.0-10.4 HG2 ARG 44 - H ARG 366 far 0 100 0 - 7.2-11.3 Violated in 2 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.50 A increased from 5.00 A): 2 out of 8 assignments used, quality = 0.77: QD2 LEU 62 + H ARG 66 OK 68 93 75 97 3.7-5.8 2261/4.9=39, 2366/4.2=38, 938/4.6=37, 2367/4.2=36...(10) QD2 LEU 62 + H ARG 366 OK 29 93 33 95 3.8-6.3 3148/3162=56, 2374/5.0=31, 8281/5.0=28, 2367/4.4=22...(13) HB3 ARG 44 - H ARG 66 far 0 76 0 - 6.2-9.0 HB3 ARG 44 - H ARG 366 far 0 76 0 - 6.3-11.4 QD1 LEU 73 - H ARG 366 far 0 98 0 - 7.9-10.3 QD1 LEU 73 - H ARG 66 far 0 98 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.50 A increased from 4.71 A): 2 out of 7 assignments used, quality = 0.82: HD2 ARG 66 + H GLU 67 OK 75 89 85 100 1.7-5.8 2.5/953=82, 6.0=76, 6.3/210=51, 184/3.6=45...(12) HD2 ARG 66 + H GLU 367 OK 26 89 38 78 3.2-7.1 184/3.6=21, 1.8/2434=17, 2416/4.4=17, 2436=16...(11) HA CYS 69 - H GLU 67 far 12 97 13 - 5.2-7.1 HA CYS 69 - H GLU 367 lone 1 97 40 3 3.0-7.1 HE2 LYS 80 - H GLU 67 far 0 71 0 - 9.2-14.9 HB2 PHE 92 - H GLU 67 far 0 100 0 - 9.3-12.4 HB2 PHE 92 - H GLU 367 far 0 100 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 4.35 A increased from 3.67 A): 1 out of 4 assignments used, quality = 0.92: HG2 GLU 67 + H GLU 67 OK 92 100 93 100 1.6-4.2 2.5/951=94, 2472=90, 1.8/2468=68, 2477/217=48...(13) HG2 GLU 67 - H GLU 367 far 0 100 0 - 4.7-10.5 HG3 GLU 60 - H GLU 367 far 0 81 0 - 8.9-14.9 HG2 GLU 85 - H GLU 67 far 0 92 0 - 10.0-14.0 Violated in 4 structures by 0.05 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 14 assignments used, quality = 0.91: QB GLU 67 + H GLU 67 OK 91 100 95 96 2.0-3.0 2479=71, 2.5/950=28, 4.0/217=25, 2.5/2468=24...(16) QB GLU 67 - H GLU 367 far 0 100 0 - 3.7-10.0 HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.5-6.4 QG GLU 90 - H GLU 367 far 0 89 0 - 4.6-10.0 HB3 GLN 64 - H GLU 367 far 0 87 0 - 6.0-12.3 QB GLN 71 - H GLU 67 far 0 87 0 - 6.1-8.2 QB GLN 71 - H GLU 367 far 0 87 0 - 6.8-11.1 QB GLU 85 - H GLU 67 far 0 100 0 - 7.3-11.7 HB2 PRO 112 - H GLU 367 far 0 71 0 - 7.9-13.2 HB2 PRO 112 - H GLU 67 far 0 71 0 - 8.5-11.8 QB GLN 59 - H GLU 367 far 0 95 0 - 8.7-11.7 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.5-12.8 QG GLU 90 - H GLU 67 far 0 89 0 - 9.7-12.8 QB GLU 85 - H GLU 367 far 0 100 0 - 10.0-12.8 Violated in 3 structures by 0.01 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 1.7-4.0 3.8=100 QB ARG 66 - H GLU 367 far 7 98 8 - 3.5-7.4 QB ALA 61 - H GLU 67 far 0 76 0 - 5.8-7.3 QB ALA 61 - H GLU 367 far 0 76 0 - 6.8-8.7 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.7-13.0 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 7 assignments used, quality = 0.81: QG ARG 66 + H GLU 67 OK 81 92 90 99 1.4-4.3 4.5=77, 942/210=55, 5.5/951=37, 2.5/949=29...(12) QG ARG 66 - H GLU 367 poor 13 92 23 64 2.5-6.3 2459/2468=28, 2417/3.6=14, 2.5/949=10, 2443/4.6=9...(9) QB ALA 63 - H GLU 367 far 8 65 13 - 3.5-6.0 QB ALA 63 - H GLU 67 far 0 65 0 - 4.9-7.7 QG ARG 74 - H GLU 67 far 0 97 0 - 8.4-10.5 Violated in 2 structures by 0.01 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 8 assignments used, quality = 0.88: HB3 LEU 65 + H GLU 67 OK 88 98 90 100 4.0-5.4 4.2/210=80, 3.1/957=40, 2355/3.6=39, 7.6=38...(12) HB3 LEU 65 - H GLU 367 far 15 98 15 - 4.4-8.2 HB3 LEU 89 - H GLU 367 far 0 71 0 - 9.3-12.5 HB3 LEU 86 - H GLU 367 far 0 83 0 - 9.3-12.9 HB3 LEU 86 - H GLU 67 far 0 83 0 - 9.8-14.0 HB3 LEU 89 - H GLU 67 far 0 71 0 - 10.0-12.3 Violated in 5 structures by 0.08 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 5.46 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 87 - H GLU 367 poor 16 89 40 44 3.1-5.9 8226/3.6=44 QD2 LEU 68 - H GLU 67 far 9 92 10 - 4.2-6.7 HG LEU 65 - H GLU 367 far 7 99 8 - 3.3-8.4 HG LEU 65 - H GLU 67 far 5 99 5 - 4.2-6.2 QD2 LEU 87 - H GLU 67 far 0 89 0 - 4.8-7.4 QD2 LEU 68 - H GLU 367 far 0 92 0 - 6.6-9.6 Violated in 18 structures by 0.42 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 2 out of 12 assignments used, quality = 0.44: QD1 LEU 65 + H GLU 67 OK 30 100 30 99 4.8-6.1 4.9/210=71, 3.1/954=69, 6.7/953=38, 7.6=37...(13) QD1 LEU 65 + H GLU 367 OK 21 100 23 92 3.9-7.4 8283/4.4=73, 946/4.6=22, 2427/3.9=15, 179/7.5=12...(13) QD1 LEU 87 - H GLU 367 far 4 85 5 - 4.9-7.6 QD1 LEU 87 - H GLU 67 far 2 85 3 - 4.9-8.8 QD1 LEU 84 - H GLU 67 far 0 85 0 - 6.2-8.8 QD1 LEU 84 - H GLU 367 far 0 85 0 - 6.5-10.6 QD2 LEU 89 - H GLU 67 far 0 81 0 - 7.8-11.8 QD2 LEU 89 - H GLU 367 far 0 81 0 - 8.1-11.8 QD2 LEU 45 - H GLU 367 far 0 60 0 - 8.3-11.3 QD2 LEU 45 - H GLU 67 far 0 60 0 - 8.6-13.1 Violated in 11 structures by 0.30 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.87: H CYS 69 + H LEU 68 OK 87 100 95 92 2.2-3.5 4.6=39, 4.7/971=28, 4.7/970=26, 2.9/967=20...(13) H GLU 60 - H ALA 416 far 0 62 0 - 4.9-12.9 H GLN 105 - H ALA 416 far 0 61 0 - 5.3-15.9 H CYS 69 - H LEU 368 far 0 100 0 - 5.4-9.7 H GLN 105 - H ALA 116 far 0 61 0 - 7.4-10.1 H GLU 60 - H ALA 116 far 0 62 0 - 7.8-10.9 Violated in 1 structures by 0.01 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.2-3.6 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 4.8-5.6 HA GLU 60 - H ALA 416 far 0 69 0 - 5.0-14.9 HA GLU 67 - H LEU 368 far 0 100 0 - 5.3-7.9 HA2 GLY 57 - H ALA 416 far 0 70 0 - 5.8-13.4 HA LEU 118 - H ALA 116 far 0 48 0 - 6.6-7.3 HA ALA 117 - H ALA 416 far 0 42 0 - 6.9-12.9 HA2 GLY 57 - H ALA 116 far 0 70 0 - 8.9-12.6 HA GLU 60 - H ALA 116 far 0 69 0 - 9.3-12.6 HA LEU 118 - H ALA 416 far 0 48 0 - 9.5-12.9 HA LEU 86 - H ALA 416 far 0 44 0 - 9.8-14.3 HA GLU 60 - H LEU 368 far 0 99 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 1 out of 16 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 0 69 0 - 3.9-5.5 HD2 PRO 58 - H ALA 416 far 0 65 0 - 4.7-11.5 HA ALA 63 - H LEU 368 far 0 78 0 - 5.4-8.6 HA ALA 63 - H ALA 416 far 0 49 0 - 5.4-14.5 HA GLU 114 - H ALA 416 far 0 69 0 - 6.2-11.5 HA LEU 96 - H ALA 416 far 0 64 0 - 6.6-13.3 HA ALA 63 - H LEU 68 far 0 78 0 - 6.7-9.8 HA LEU 68 - H LEU 368 far 0 96 0 - 6.9-11.3 HD2 PRO 58 - H ALA 116 far 0 65 0 - 7.0-10.7 HA LEU 96 - H ALA 116 far 0 64 0 - 7.5-11.7 HA GLU 85 - H LEU 68 far 0 99 0 - 8.3-12.4 HA ALA 42 - H LEU 368 far 0 83 0 - 9.4-12.7 HA TYR 52 - H ALA 416 far 0 49 0 - 9.5-14.8 HA ALA 42 - H LEU 68 far 0 83 0 - 9.5-11.2 HA ALA 63 - H ALA 116 far 0 49 0 - 9.6-13.3 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 = 0.90: H GLU 67 + H LEU 68 OK 90 100 93 97 1.9-3.7 217=75, 3.3/973=53, 199/959=23, 950/2477=22...(12) QE PHE 47 - H LEU 368 poor 10 73 38 36 1.6-4.3 2527/4.7=21, 317/4.8=5, 91/4.6=4, 2437/6.3=4...(7) QE PHE 47 - H LEU 68 far 4 73 5 - 3.4-5.5 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 4.1-6.4 H GLU 67 - H LEU 368 far 0 100 0 - 4.6-9.4 HH2 TRP 72 - H LEU 368 far 0 100 0 - 6.3-8.8 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 6.3-8.3 HH2 TRP 72 - H LEU 68 far 0 100 0 - 7.2-8.6 Violated in 2 structures by 0.01 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 2 out of 2 assignments used, quality = 0.97: QE PHE 92 + H ALA 116 OK 95 98 98 100 1.8-4.2 1688/982=81, 162/2.9=49, ~117=48, ~176=37...(19) QE PHE 92 + H ALA 416 OK 40 98 50 82 1.1-6.4 162/2.9=30, 166/977=24, ~176=16, 2.2/965=14...(17) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.50 A increased from 4.73 A): 4 out of 12 assignments used, quality = 0.95: QD PHE 92 + H ALA 116 OK 78 100 80 98 3.8-5.8 1687/982=70, 2.2/964=62, ~162=40, ~1657=38...(10) QD PHE 92 + H ALA 416 OK 43 100 50 87 2.2-7.3 147/977=33, 2.2/964=26, ~1657=24, ~162=24...(12) HE22 GLN 59 + H ALA 416 OK 42 99 45 94 2.2-12.9 ~850=31, 3.9/976=30, 1.7/165=21, 856/2.9=21...(15) HE22 GLN 59 + H ALA 116 OK 35 99 38 94 3.6-8.3 856/2.9=63, ~850=40, ~1658=29, 868/6.4=18...(11) H LEU 96 - H ALA 416 far 5 95 5 - 5.0-13.4 H LEU 96 - H ALA 116 far 0 95 0 - 7.2-10.4 H PHE 50 - H LEU 368 far 0 40 0 - 7.4-10.9 HE22 GLN 107 - H ALA 116 far 0 78 0 - 7.7-10.3 H PHE 50 - H LEU 68 far 0 40 0 - 8.3-9.9 HE22 GLN 107 - H ALA 416 far 0 78 0 - 9.1-17.0 QD PHE 92 - H LEU 68 far 0 71 0 - 9.5-13.1 QD PHE 92 - H LEU 368 far 0 71 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 1 out of 13 assignments used, quality = 0.95: HA ALA 116 + H ALA 116 OK 95 95 100 100 2.6-2.9 3.0=100 HA ALA 115 - H ALA 116 far 10 100 10 - 3.4-3.6 HA LEU 65 - H LEU 68 far 4 53 8 - 3.1-5.1 HA GLN 59 - H ALA 416 far 0 87 0 - 4.1-10.4 HA ALA 115 - H ALA 416 far 0 100 0 - 4.4-11.0 HA ALA 116 - H ALA 416 far 0 95 0 - 4.7-8.7 HA GLN 59 - H ALA 116 far 0 87 0 - 5.1-7.8 HA LEU 65 - H LEU 368 far 0 53 0 - 5.3-9.7 HA LEU 89 - H ALA 116 far 0 100 0 - 6.9-8.7 HA LEU 89 - H ALA 416 far 0 100 0 - 7.4-9.2 HA LEU 89 - H LEU 368 far 0 72 0 - 9.0-13.6 QA GLY 106 - H ALA 416 far 0 93 0 - 9.4-17.9 QD PRO 38 - H LEU 68 far 0 67 0 - 9.4-14.2 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 11 assignments used, quality = 0.70: HA CYS 69 + H LEU 68 OK 70 78 90 100 4.7-5.7 2.9/959=98, 6.4=64, 6.3/971=52, 6.3/970=50...(7) HA CYS 69 - H LEU 368 poor 20 78 25 - 4.5-8.0 HB2 PHE 92 - H ALA 416 poor 14 69 20 - 4.5-9.0 HD2 ARG 66 - H LEU 368 poor 10 100 23 45 4.0-8.5 949/4.6=12, 184/7.0=12, 188/6.3=10, 2416/7.8=8...(6) HD2 ARG 66 - H LEU 68 far 5 100 5 - 5.4-8.2 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.1-7.8 HD2 ARG 66 - H ALA 416 far 0 71 0 - 8.8-14.2 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.9-10.5 HB2 CYS 49 - H LEU 368 far 0 95 0 - 8.9-13.1 HD2 ARG 66 - H ALA 116 far 0 71 0 - 9.4-14.4 HB2 PHE 92 - H LEU 368 far 0 99 0 - 9.7-14.1 Violated in 3 structures by 0.02 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.00 A increased from 3.55 A): 1 out of 12 assignments used, quality = 0.95: QD2 LEU 68 + H LEU 68 OK 95 100 95 100 2.0-4.0 2534=79, 2.1/971=77, 196/2.9=73, 2.1/2528=54...(11) QG2 VAL 119 - H ALA 116 far 5 65 8 - 3.3-6.1 QD2 LEU 87 - H LEU 368 far 0 60 0 - 4.1-7.0 QG2 VAL 119 - H ALA 416 far 0 65 0 - 4.5-9.8 HG LEU 65 - H LEU 368 far 0 99 0 - 4.7-9.9 QD2 LEU 87 - H LEU 68 far 0 60 0 - 5.2-8.0 HG LEU 65 - H LEU 68 far 0 99 0 - 5.8-8.7 QD2 LEU 68 - H LEU 368 far 0 100 0 - 6.3-10.5 HG LEU 65 - H ALA 416 far 0 70 0 - 8.4-13.3 HG LEU 65 - H ALA 116 far 0 70 0 - 9.7-12.5 Violated in 3 structures by 0.02 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 68 + H LEU 68 OK 97 99 98 100 1.3-3.4 2.1/970=63, 2514=62, 195/2.9=54, 2.1/2528=47...(12) QD1 LEU 68 - H LEU 368 far 0 99 0 - 5.1-9.6 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 17 assignments used, quality = 0.90: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.1-3.6 3.7=100 HB2 ARG 44 - H LEU 368 far 3 60 5 - 2.5-6.2 HB2 ARG 44 - H LEU 68 far 2 60 3 - 3.3-8.4 QB ALA 117 - H ALA 116 far 0 68 0 - 3.8-4.7 HB2 LEU 96 - H ALA 416 far 0 64 0 - 4.0-14.0 QB ALA 63 - H ALA 416 far 0 56 0 - 4.0-12.6 HB3 LEU 68 - H LEU 368 far 0 90 0 - 4.3-9.4 HG3 ARG 70 - H LEU 68 far 0 100 0 - 4.3-7.3 QB ALA 63 - H LEU 368 far 0 87 0 - 5.0-6.6 QB ALA 117 - H ALA 416 far 0 68 0 - 5.5-10.7 HB2 LEU 96 - H ALA 116 far 0 64 0 - 6.7-10.6 QB ALA 63 - H LEU 68 far 0 87 0 - 6.9-9.3 QB ALA 63 - H ALA 116 far 0 56 0 - 7.9-11.3 QG ARG 108 - H ALA 416 far 0 72 0 - 8.9-17.3 HG3 ARG 70 - H LEU 368 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.30 A increased from 3.11 A): 1 out of 26 assignments used, quality = 0.66: QB GLU 67 + H LEU 68 OK 66 73 98 92 1.5-3.3 4.0=55, 3.3/963=39, 2.5/2477=26, 2.5/2476=25...(9) QB GLN 59 - H ALA 416 poor 16 65 25 - 1.8-10.3 QB GLU 67 - H LEU 368 far 2 73 3 - 3.3-8.1 HB3 PRO 58 - H ALA 116 far 0 48 0 - 3.5-7.8 QB GLU 114 - H ALA 116 far 0 59 0 - 4.0-5.5 QB GLN 59 - H ALA 116 far 0 65 0 - 4.3-7.7 HB2 PRO 112 - H ALA 416 far 0 72 0 - 4.3-9.8 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.6-7.4 HG2 PRO 109 - H ALA 116 far 0 69 0 - 4.7-7.7 HB2 PRO 112 - H ALA 116 far 0 72 0 - 4.8-7.1 HB3 PRO 58 - H ALA 416 far 0 48 0 - 5.6-8.3 QB GLN 105 - H ALA 416 far 0 72 0 - 5.9-15.9 HG2 PRO 109 - H ALA 416 far 0 69 0 - 6.1-12.8 QB GLU 114 - H ALA 416 far 0 59 0 - 6.6-10.1 HB2 GLU 60 - H ALA 416 far 0 38 0 - 6.7-15.3 HB2 LEU 118 - H ALA 416 far 0 48 0 - 7.0-12.2 HB3 PRO 38 - H LEU 68 far 0 87 0 - 8.5-12.7 QB GLN 105 - H ALA 116 far 0 72 0 - 8.6-10.9 HG3 PRO 97 - H ALA 416 far 0 72 0 - 8.8-16.2 HG3 PRO 97 - H ALA 116 far 0 72 0 - 8.9-13.6 QB GLU 85 - H LEU 68 far 0 71 0 - 9.4-13.0 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.5-13.0 QB PRO 75 - H LEU 68 far 0 98 0 - 9.6-12.1 QG PRO 126 - H ALA 116 far 0 34 0 - 9.7-20.1 QB GLN 59 - H LEU 368 far 0 96 0 - 9.9-12.7 QB GLU 85 - H ALA 416 far 0 44 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 0 out of 21 assignments used, quality = 0.00: HB2 LEU 93 - H ALA 416 lone 3 58 43 10 2.3-11.8 3888/3.6=6, 1683/1691=5 HG LEU 118 - H ALA 116 far 2 64 3 - 3.8-7.4 HB VAL 104 - H ALA 116 far 0 56 0 - 4.3-7.2 HB VAL 104 - H ALA 416 far 0 56 0 - 4.3-13.5 QB ARG 46 - H LEU 68 far 0 76 0 - 4.6-7.3 HB3 GLU 113 - H ALA 416 far 0 36 0 - 4.9-13.3 HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.1-7.8 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.3-6.9 HB3 GLN 101 - H ALA 416 far 0 72 0 - 5.4-17.4 HB2 LEU 93 - H ALA 116 far 0 58 0 - 6.0-9.8 HB2 LEU 65 - H LEU 368 far 0 100 0 - 6.4-10.9 HG LEU 118 - H ALA 416 far 0 64 0 - 6.9-13.0 HB2 LEU 65 - H ALA 416 far 0 72 0 - 7.6-13.2 HB3 GLU 81 - H LEU 68 far 0 99 0 - 7.6-16.0 QB ARG 46 - H LEU 368 far 0 76 0 - 7.7-11.3 HB3 GLN 101 - H ALA 116 far 0 72 0 - 8.3-12.5 HG LEU 122 - H ALA 116 far 0 64 0 - 9.0-12.4 HB2 ARG 74 - H LEU 68 far 0 68 0 - 9.0-11.1 HB3 GLU 125 - H ALA 116 far 0 65 0 - 9.3-18.2 QB ARG 123 - H ALA 116 far 0 42 0 - 9.5-12.9 HB2 LEU 65 - H ALA 116 far 0 72 0 - 9.7-13.2 Violated in 8 structures by 0.20 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 0 out of 19 assignments used, quality = 0.00: HA GLU 113 + H ALA 116 poor 18 65 28 - 3.4-5.0 HA ARG 66 + H LEU 68 far 2 44 5 - 3.7-5.5 HA GLU 113 + H ALA 416 far 2 65 3 - 3.2-10.9 HA ARG 48 + H LEU 368 far 0 68 0 - 4.5-8.0 HD3 PRO 58 + H ALA 416 far 0 97 0 - 4.7-10.7 HA ARG 66 + H LEU 368 far 0 44 0 - 5.3-9.7 HA VAL 104 + H ALA 116 far 0 63 0 - 5.9-8.7 HD3 PRO 58 + H ALA 116 far 0 97 0 - 6.2-10.9 HA VAL 104 + H ALA 416 far 0 63 0 - 6.5-15.0 HD3 PRO 112 + H ALA 116 far 0 85 0 - 7.3-8.9 HD2 PRO 97 + H ALA 416 far 0 99 0 - 7.6-14.8 HD2 PRO 97 + H ALA 116 far 0 99 0 - 7.6-13.3 HA ARG 48 + H LEU 68 far 0 68 0 - 7.7-9.7 HD3 PRO 112 + H ALA 416 far 0 85 0 - 8.2-10.8 HA GLU 81 + H LEU 68 far 0 69 0 - 8.3-13.9 QA GLY 128 + H ALA 116 far 0 95 0 - 8.5-18.9 HA2 GLY 110 + H ALA 116 far 0 99 0 - 8.8-10.9 HA GLU 54 + H ALA 416 far 0 99 0 - 9.7-17.4 HD3 PRO 98 + H ALA 416 far 0 97 0 - 9.9-20.0 Violated in 15 structures by 0.22 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 2 out of 26 assignments used, quality = 0.53: QB GLU 67 + H LEU 68 OK 41 46 100 89 1.5-3.3 4.0=58, 3.3/217=29, 2.5/2476=24, 2.5/2477=21...(8) QB GLN 59 + H ALA 416 OK 21 96 25 86 1.8-10.3 1620/2.9=48, 2211=18, ~8135=16, ~1622=11...(18) QB GLU 67 - H LEU 368 far 1 46 3 - 3.3-8.1 HB3 PRO 58 - H ALA 116 far 0 76 0 - 3.5-7.8 QB GLU 114 - H ALA 116 far 0 90 0 - 4.0-5.5 QB GLN 59 - H ALA 116 far 0 96 0 - 4.3-7.7 HB2 PRO 112 - H ALA 416 far 0 100 0 - 4.3-9.8 HB2 LEU 118 - H ALA 116 far 0 76 0 - 4.6-7.4 HG2 PRO 109 - H ALA 116 far 0 99 0 - 4.7-7.7 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.8-7.1 HB3 PRO 58 - H ALA 416 far 0 76 0 - 5.6-8.3 QB GLN 105 - H ALA 416 far 0 100 0 - 5.9-15.9 HG2 PRO 109 - H ALA 416 far 0 99 0 - 6.1-12.8 QB GLU 114 - H ALA 416 far 0 90 0 - 6.6-10.1 HB2 GLU 60 - H ALA 416 far 0 63 0 - 6.7-15.3 HB2 LEU 118 - H ALA 416 far 0 76 0 - 7.0-12.2 HB3 PRO 38 - H LEU 68 far 0 56 0 - 8.5-12.7 QB GLN 105 - H ALA 116 far 0 100 0 - 8.6-10.9 HG3 PRO 97 - H ALA 416 far 0 100 0 - 8.8-16.2 HG3 PRO 97 - H ALA 116 far 0 100 0 - 8.9-13.6 QB GLU 85 - H LEU 68 far 0 44 0 - 9.4-13.0 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.5-13.0 QB PRO 75 - H LEU 68 far 0 68 0 - 9.6-12.1 QG PRO 126 - H ALA 116 far 0 57 0 - 9.7-20.1 QB GLN 59 - H LEU 368 far 0 65 0 - 9.9-12.7 QB GLU 85 - H ALA 416 far 0 71 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.32: QD2 LEU 62 + H ALA 416 OK 32 100 33 98 2.5-7.8 1678/1691=66, 3836/3824=30, 2314=29, 2.1/978=26...(17) QD2 LEU 62 - H ALA 116 far 12 100 13 - 4.5-7.6 HB3 ARG 44 - H LEU 68 far 9 62 15 - 4.1-7.3 HB3 ARG 44 - H LEU 368 far 8 62 13 - 3.1-7.4 QD1 LEU 73 - H LEU 368 far 0 72 0 - 7.2-10.5 QD1 LEU 73 - H LEU 68 far 0 72 0 - 7.6-10.7 QD2 LEU 62 - H LEU 368 far 0 71 0 - 7.7-10.3 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.9-10.5 Violated in 19 structures by 1.77 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 5.50 A increased from 4.44 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 62 + H ALA 116 OK 76 96 83 96 2.6-5.9 1619/2.9=61, 1299/533=33, 1274/544=28, 3885/3.0=24...(19) QD1 LEU 62 + H ALA 416 OK 57 96 60 100 1.4-7.5 2.1/977=92, 8310/565=79, 1299/533=41, 1619/2.9=35...(22) QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.9-12.0 QD1 LEU 62 - H LEU 68 far 0 65 0 - 9.7-12.6 Violated in 0 structures by 0.00 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 16 90 18 - 4.0-7.5 QD2 LEU 89 + H ALA 416 far 0 90 0 - 5.4-9.8 QD1 LEU 65 + H LEU 68 far 0 72 0 - 5.4-7.8 QD1 LEU 65 + H LEU 368 far 0 72 0 - 5.5-8.7 QD1 LEU 87 + H LEU 368 far 0 62 0 - 6.0-8.6 QD1 LEU 87 + H LEU 68 far 0 62 0 - 6.0-9.1 QD1 LEU 65 + H ALA 416 far 0 100 0 - 6.3-9.5 QD2 LEU 45 + H LEU 368 far 0 46 0 - 6.4-10.9 QD1 LEU 84 + H LEU 68 far 0 62 0 - 6.9-9.4 QD1 LEU 65 + H ALA 116 far 0 100 0 - 7.2-9.8 QD2 LEU 45 + H LEU 68 far 0 46 0 - 8.0-11.3 QD1 LEU 84 + H LEU 368 far 0 62 0 - 8.3-11.2 QD2 LEU 89 + H LEU 68 far 0 59 0 - 9.6-13.2 Violated in 20 structures by 1.02 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 4.11 A increased from 3.87 A): 1 out of 12 assignments used, quality = 0.66: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 2.0-4.0 4.5=74, 196/2.9=74, 2.1/2514=55, 2.1/2528=46...(12) QG2 VAL 119 - H ALA 116 far 7 100 8 - 3.3-6.1 QD2 LEU 87 - H LEU 368 far 1 51 3 - 4.1-7.0 QG2 VAL 119 - H ALA 416 far 0 100 0 - 4.5-9.8 HG LEU 65 - H LEU 368 far 0 72 0 - 4.7-9.9 QD2 LEU 87 - H LEU 68 far 0 51 0 - 5.2-8.0 HG LEU 65 - H LEU 68 far 0 72 0 - 5.8-8.7 QD2 LEU 68 - H LEU 368 far 0 66 0 - 6.3-10.5 HG LEU 65 - H ALA 416 far 0 100 0 - 8.4-13.3 HG LEU 65 - H ALA 116 far 0 100 0 - 9.7-12.5 Violated in 1 structures by 0.00 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 9 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 7 100 8 - 1.9-7.9 HG3 GLN 91 - H LEU 68 far 0 38 0 - 5.0-10.3 HG3 GLN 91 - H LEU 368 far 0 38 0 - 5.4-8.8 HB2 LEU 73 - H LEU 368 far 0 70 0 - 7.8-11.2 HG3 GLN 91 - H ALA 416 far 0 63 0 - 8.4-14.7 HB2 LEU 73 - H LEU 68 far 0 70 0 - 9.5-12.0 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 10 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 1.7-2.4 1691=88, 2.9/565=49, 1295/533=42, 4.6/1662=26...(13) HG LEU 62 - H ALA 416 far 12 99 13 - 1.9-10.4 QB ALA 115 - H ALA 416 far 7 100 8 - 1.9-8.6 HG LEU 62 - H ALA 116 far 0 99 0 - 4.3-8.7 HB3 LEU 45 - H LEU 368 far 0 66 0 - 7.8-11.8 HB3 LEU 45 - H LEU 68 far 0 66 0 - 8.4-11.6 HG LEU 62 - H LEU 368 far 0 69 0 - 8.7-13.4 HG LEU 62 - H LEU 68 far 0 69 0 - 9.2-13.4 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 18 assignments used, quality = 0.68: HB3 LEU 68 + H LEU 68 OK 68 68 100 100 2.1-3.6 3.7=100 HB2 ARG 44 - H LEU 368 far 2 49 5 - 2.5-6.2 HB2 ARG 44 - H LEU 68 far 1 49 3 - 3.3-8.4 QB ALA 117 - H ALA 116 far 0 100 0 - 3.8-4.7 HB2 LEU 96 - H ALA 416 far 0 83 0 - 4.0-14.0 QB ALA 63 - H ALA 416 far 0 71 0 - 4.0-12.6 HB3 LEU 68 - H LEU 368 far 0 68 0 - 4.3-9.4 HG3 ARG 70 - H LEU 68 far 0 71 0 - 4.3-7.3 QB ALA 63 - H LEU 368 far 0 44 0 - 5.0-6.6 QB ALA 117 - H ALA 416 far 0 100 0 - 5.5-10.7 HB2 LEU 96 - H ALA 116 far 0 83 0 - 6.7-10.6 QB ALA 63 - H LEU 68 far 0 44 0 - 6.9-9.3 QB ALA 63 - H ALA 116 far 0 71 0 - 7.9-11.3 QG ARG 108 - H ALA 416 far 0 100 0 - 8.9-17.3 HB3 LYS 80 - H LEU 68 far 0 42 0 - 9.1-14.6 HG3 ARG 70 - H LEU 368 far 0 71 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.77 A increased from 3.55 A): 1 out of 7 assignments used, quality = 0.88: HB2 CYS 69 + H CYS 69 OK 88 96 93 99 2.1-3.6 2552=84, 1.8/986=80, 2551/194=37, 2546/8158=20...(7) HD3 ARG 44 - H CYS 69 poor 11 85 40 34 1.7-5.1 312/91=12, 1799/4.1=9, 2498/4.7=5, 1833/199=5...(6) HB2 CYS 69 - H CYS 369 far 0 96 0 - 4.0-8.3 HD3 ARG 44 - H CYS 369 far 0 85 0 - 4.6-9.3 HB3 PHE 50 - H CYS 69 far 0 71 0 - 8.4-10.1 HG2 MET 83 - H CYS 69 far 0 99 0 - 9.0-12.1 HB3 PHE 50 - H CYS 369 far 0 71 0 - 10.0-13.3 Violated in 5 structures by 0.03 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.88: HB3 CYS 69 + H CYS 69 OK 88 99 93 96 2.1-3.6 2545=72, 1.8/2552=61, 4.7/198=32, 2541/8158=21...(8) HB3 CYS 69 - H CYS 369 far 0 99 0 - 5.0-9.8 Violated in 3 structures by 0.02 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 4.22 A increased from 3.75 A): 2 out of 12 assignments used, quality = 0.68: HB2 LEU 68 + H CYS 69 OK 56 57 98 100 1.7-4.3 4.1=100 QB GLU 67 + H CYS 69 OK 28 97 30 97 3.7-5.4 4.0/959=59, 951/199=37, 2463/4.7=33, 2464/4.7=32...(10) QB GLN 71 - H CYS 69 poor 18 99 28 66 3.5-5.8 5.9/198=32, 275/7.8=16, 7.8/986=16, 7.8/2552=16...(6) QG GLU 90 - H CYS 369 far 5 99 5 - 3.9-10.5 QB GLU 67 - H CYS 369 lone 1 97 30 3 1.8-7.9 2479/91=2 HB3 GLN 64 - H CYS 369 far 0 99 0 - 6.8-11.2 QB GLN 71 - H CYS 369 far 0 99 0 - 6.8-10.8 HB3 GLN 64 - H CYS 69 far 0 99 0 - 6.9-9.6 HB2 LEU 68 - H CYS 369 far 0 57 0 - 7.5-11.8 QB GLU 85 - H CYS 69 far 0 97 0 - 8.7-11.6 QG GLU 90 - H CYS 69 far 0 99 0 - 8.8-12.1 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.80: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.2-3.6 3.5=100 HD3 ARG 70 + H ARG 70 OK 37 78 48 100 2.3-4.3 3.2/989=70, 3.0/2607=49, 1188/3.0=49, ~214=41...(14) HA CYS 69 - H ARG 370 far 0 68 0 - 5.1-8.4 HD3 ARG 70 - H ARG 370 far 0 78 0 - 6.4-9.7 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 9 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.1-2.5 3.3=88, 276/222=36, 2.5/2607=31, 3.2/2599=19...(15) QB ARG 70 - H ARG 370 far 0 89 0 - 5.1-6.6 QG PRO 75 - H ARG 70 far 0 98 0 - 5.2-7.8 HB2 GLU 81 - H ARG 70 far 0 87 0 - 5.4-11.3 QB GLU 76 - H ARG 70 far 0 100 0 - 7.3-10.3 QG PRO 75 - H ARG 370 far 0 98 0 - 7.3-11.9 QB GLU 76 - H ARG 370 far 0 100 0 - 8.2-10.8 QB GLN 82 - H ARG 70 far 0 100 0 - 8.7-11.0 HB2 GLU 113 - H ARG 370 far 0 81 0 - 8.9-19.3 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 1 out of 11 assignments used, quality = 0.21: QD1 LEU 84 + H ARG 70 OK 21 100 23 95 2.5-5.1 2996/3.0=74, 2.3/8249=52, 2573/3.3=18, 2574/2607=15...(12) QD1 LEU 87 - H ARG 70 poor 19 100 28 69 1.7-5.3 3117/8249=29, 205/195=14, 2560/2544=14, 2563/2551=13...(11) ?HB3 LEU 73 - H ARG 70 far 12 95 13 - 3.7-5.3 QD1 LEU 87 - H ARG 370 lone 4 100 23 18 3.8-5.3 3117/8249=13, 2563/2551=2, 2560/2544=1, 2573/3.3=1 QD1 LEU 84 - H ARG 370 far 0 100 0 - 5.9-7.6 QD1 LEU 65 - H ARG 70 far 0 95 0 - 6.1-9.7 QD1 LEU 65 - H ARG 370 far 0 95 0 - 7.6-11.2 QD2 LEU 89 - H ARG 70 far 0 100 0 - 8.0-12.3 QD2 LEU 45 - H ARG 70 far 0 97 0 - 8.0-12.3 QD2 LEU 89 - H ARG 370 far 0 100 0 - 9.5-13.1 Violated in 20 structures by 1.10 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 = 0.95: ?HB3 LEU 73 + H ARG 70 OK 95 100 98 97 3.7-5.3 208/136=87, 1904/3.0=57, 1897/8249=28, 1933/990=16...(6) ?HB3 LEU 73 - H ARG 370 poor 7 100 30 22 4.2-6.6 1897/5.0=12, 1904/3.0=8, 1933/990=3 QD2 LEU 68 - H ARG 70 far 2 73 3 - 5.1-7.8 QD2 LEU 68 - H ARG 370 far 0 73 0 - 8.6-11.9 Violated in 1 structures by 0.02 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.22 A increased from 4.64 A): 1 out of 4 assignments used, quality = 0.85: ?HB3 LEU 73 + H ARG 70 OK 85 99 98 88 3.7-5.3 2554/3.5=83, 2557/2544=28 QG2 VAL 88 - H ARG 70 poor 19 100 43 46 4.1-6.5 2557/2544=33, 6.6/990=18 QG2 VAL 88 - H ARG 370 far 0 100 0 - 6.2-8.3 Violated in 2 structures by 0.02 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: HD3 ARG 78 + H ARG 74 far 2 100 3 - 4.9-10.2 HB3 TRP 72 + H ARG 74 far 0 100 0 - 5.3-6.8 HB3 TRP 72 + H ARG 374 far 0 100 0 - 8.3-12.2 HD3 ARG 78 + H ARG 374 far 0 100 0 - 9.8-15.1 Violated in 20 structures by 1.66 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.62: HD3 PRO 75 + H ARG 74 OK 62 68 93 98 1.4-3.3 1.8/313=71, 2704=42, 2.2/995=32, 2677/3.9=27...(13) HD2 ARG 70 - H ARG 74 poor 15 73 20 - 1.8-6.6 QD ARG 74 - H ARG 74 far 5 98 5 - 3.2-4.8 QD ARG 74 - H ARG 374 far 0 98 0 - 5.2-12.6 HD3 PRO 75 - H ARG 374 far 0 68 0 - 6.0-10.2 HD2 ARG 70 - H ARG 374 far 0 73 0 - 7.0-7.9 HD2 ARG 44 - H ARG 74 far 0 81 0 - 7.2-10.6 HD2 ARG 44 - H ARG 374 far 0 81 0 - 8.6-12.7 Violated in 4 structures by 0.04 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 2 out of 9 assignments used, quality = 0.66: QG PRO 75 + H ARG 74 OK 49 98 50 99 3.2-4.2 2.2/994=81, 2.2/313=81, 4.8/292=32, 6.1=28...(12) QB ARG 70 + H ARG 74 OK 34 89 40 95 2.7-5.1 2.5/2610=63, 3.2/2606=34, 3.2/2605=34, 2.5/2608=29...(10) QB GLU 76 - H ARG 74 far 10 100 10 - 3.9-5.7 QG PRO 75 - H ARG 374 far 0 98 0 - 4.3-10.0 QB ARG 70 - H ARG 374 far 0 89 0 - 5.1-7.0 QB GLU 76 - H ARG 374 far 0 100 0 - 5.5-10.5 HB2 GLU 81 - H ARG 74 far 0 87 0 - 6.6-11.1 QB GLN 82 - H ARG 74 far 0 100 0 - 6.8-10.1 HB2 GLU 81 - H ARG 374 far 0 87 0 - 9.1-15.9 Violated in 20 structures by 0.47 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 4.06 A increased from 3.61 A): 2 out of 17 assignments used, quality = 0.82: QE MET 83 + H ARG 74 OK 59 100 63 95 1.5-4.8 1635/5.0=43, 1636/3026=39, 2937/1001=34, 1730/1739=30...(11) HB3 ARG 74 + H ARG 74 OK 56 63 90 100 2.2-3.3 3.9=100 QB LEU 84 - H ARG 74 far 14 93 15 - 3.7-5.3 HG2 ARG 70 - H ARG 74 far 5 71 8 - 3.7-5.8 QD LYS 80 - H ARG 74 far 2 63 3 - 4.1-6.8 HG2 ARG 70 - H ARG 374 far 0 71 0 - 5.1-6.2 QB LEU 84 - H ARG 374 far 0 93 0 - 5.7-9.3 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.8-10.7 QE MET 83 - H ARG 374 far 0 100 0 - 6.5-10.3 HB3 ARG 74 - H ARG 374 far 0 63 0 - 7.2-11.7 QD LYS 80 - H ARG 374 far 0 63 0 - 7.7-10.5 HB3 GLU 41 - H ARG 74 far 0 68 0 - 8.6-11.7 HB2 LEU 86 - H ARG 74 far 0 100 0 - 8.9-11.4 HB2 LEU 86 - H ARG 374 far 0 100 0 - 9.4-13.4 HB2 LEU 45 - H ARG 74 far 0 93 0 - 9.5-13.9 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 poor 13 56 95 25 2.2-3.9 213/2610=24 HB3 ARG 78 - H ARG 74 far 0 90 0 - 4.1-8.3 HG3 ARG 70 - H ARG 74 far 0 90 0 - 4.4-6.6 HG3 ARG 70 - H ARG 374 far 0 90 0 - 4.5-6.1 HB3 ARG 78 - H ARG 374 far 0 90 0 - 9.4-13.0 HB3 LEU 68 - H ARG 74 far 0 60 0 - 9.4-11.1 Violated in 0 structures by 0.00 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.96: ?HB3 LEU 73 + H ARG 74 OK 87 91 100 96 2.2-3.9 752/290=59, 235/3.6=37, 2679/2704=37, 1781/1001=32...(8) HB2 LEU 73 + H ARG 74 OK 69 99 70 100 2.0-4.1 1.8/997=85, 4.6=79, 4.0/290=59, 3.1/1001=51...(12) HB2 LEU 73 - H ARG 374 far 5 99 5 - 4.3-8.3 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 2.2-3.9 1900/4.6=61, 2681/2704=59, 2649/3.6=59, 1906/290=55...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + H ARG 74 OK 92 100 93 100 1.1-3.9 5.0=89, 3.1/997=80, 106/290=62, 2.1/1002=51...(13) QD2 LEU 73 - H ARG 374 far 17 100 18 - 3.5-6.4 Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 5 assignments used, quality = 0.90: QD1 LEU 73 + H ARG 74 OK 87 99 88 100 1.2-3.3 5.0=84, 3.1/997=78, 1928/290=75, 2.1/1001=74...(15) ?HB3 LEU 73 + H ARG 74 OK 26 39 100 68 2.2-3.9 755/290=32, 237/3.6=19, 283/291=15, 1777/1001=14...(6) QD1 LEU 73 - H ARG 374 poor 19 99 40 47 2.3-6.0 1930/5.2=21, 1929=19, 2997/3026=12, 242/4.6=5 HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.4-10.5 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 3 out of 8 assignments used, quality = 0.98: ?HB3 LEU 73 + H ARG 74 OK 88 97 100 91 2.2-3.9 754/290=53, 236/3.6=31, 1901/4.6=26, 2636/8.1=22...(9) HG LEU 73 + H ARG 74 OK 64 73 88 99 0.8-4.1 3.0/997=65, 2.1/1001=56, 5.4=45, 5.2/290=40...(12) QD1 LEU 84 + H ARG 74 OK 57 63 93 98 1.7-3.1 2683/313=43, 3026=37, 2996/2610=36, 2680/2704=33...(15) QD1 LEU 87 - H ARG 74 poor 14 63 23 - 2.8-5.0 HG LEU 73 - H ARG 374 far 2 73 3 - 3.8-8.9 QD1 LEU 87 - H ARG 374 far 0 63 0 - 5.1-7.4 QD1 LEU 84 - H ARG 374 far 0 63 0 - 5.9-7.2 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 8 assignments used, quality = 0.92: QG1 VAL 77 + H ARG 74 OK 78 96 95 86 1.2-4.6 2.1/1739=50, 1007/292=38, 2694/5.9=28, 8198/4.3=19...(6) QG2 VAL 77 + H ARG 74 OK 48 100 55 88 1.4-5.6 1739=53, 1735/313=45, 1741/292=28, 1730/996=26 ?HB3 LEU 73 + H ARG 74 OK 32 100 100 32 2.2-3.9 2681/2704=19, 3646/3659=16 QG1 VAL 77 - H ARG 374 far 0 96 0 - 4.4-6.7 QD2 LEU 86 - H ARG 74 far 0 100 0 - 4.6-7.2 QG2 VAL 77 - H ARG 374 far 0 100 0 - 5.4-8.4 QD2 LEU 86 - H ARG 374 far 0 100 0 - 5.9-9.6 Violated in 0 structures by 0.00 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.73: HG2 GLU 76 + H GLU 76 OK 73 97 75 99 1.7-3.7 2737=69, 1.8/1011=65, 2748/3.0=64, 2779/1007=45...(10) HG2 GLU 76 - H GLU 376 far 0 97 0 - 4.5-12.0 HG2 GLU 85 - H GLU 376 far 0 95 0 - 9.1-18.5 Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 1 out of 8 assignments used, quality = 0.99: QG1 VAL 77 + H GLU 76 OK 99 100 100 100 2.4-3.6 2763/294=59, 2770=49, 2779/1005=49, 2694/3.5=46...(11) QG2 VAL 77 - H GLU 376 poor 19 96 20 - 1.6-9.2 QG2 VAL 77 - H GLU 76 poor 19 96 20 - 3.7-5.6 QG1 VAL 77 - H GLU 376 poor 16 100 25 62 2.3-7.3 ~1736=34, 2.1/1741=22, 8196/8.8=12, 2770=9 QD2 LEU 86 - H GLU 376 far 0 99 0 - 7.1-12.7 QD2 LEU 86 - H GLU 76 far 0 99 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.74: QD1 LEU 84 + H GLU 76 OK 74 99 75 100 4.1-5.5 3007/3.5=86, 2697/3.9=81, 3006/310=79, 2680/311=57...(7) ?HB3 LEU 73 - H GLU 76 far 10 96 10 - 5.5-6.7 ?HB3 LEU 73 - H GLU 376 far 2 96 3 - 5.2-11.4 QD1 LEU 84 - H GLU 376 far 0 99 0 - 5.6-9.2 QD1 LEU 87 - H GLU 376 far 0 99 0 - 6.2-11.2 QD1 LEU 87 - H GLU 76 far 0 99 0 - 6.2-9.5 Violated in 11 structures by 0.49 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 4 87 5 - 4.1-13.3 HG3 ARG 70 + H GLU 76 far 0 87 0 - 5.5-9.6 HG3 ARG 70 + H GLU 376 far 0 87 0 - 5.9-7.9 HB3 ARG 78 + H GLU 76 far 0 87 0 - 6.3-7.6 HB3 LYS 80 + H GLU 76 far 0 96 0 - 6.5-10.4 HB3 LYS 80 + H GLU 376 far 0 96 0 - 8.6-16.0 HB2 ARG 44 + H GLU 76 far 0 99 0 - 9.6-15.5 Violated in 20 structures by 0.98 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 2.0-3.0 3.1=100 QG PRO 75 + H GLU 76 OK 64 76 100 85 1.7-2.7 2.2/310=39, 2.2/311=38, 4.8=33, 6.1/292=14...(8) QB GLU 76 - H GLU 376 far 0 85 0 - 3.9-10.7 QG PRO 75 - H GLU 376 far 0 76 0 - 5.4-9.7 QB GLN 82 - H GLU 376 far 0 97 0 - 5.7-15.9 QB GLN 82 - H GLU 76 far 0 97 0 - 7.9-12.2 HB2 GLU 81 - H GLU 76 far 0 100 0 - 8.4-13.3 HB2 GLU 81 - H GLU 376 far 0 100 0 - 9.1-18.1 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 3 assignments used, quality = 0.97: HG3 GLU 76 + H GLU 76 OK 97 100 98 100 1.9-4.1 2741=94, 1.8/1005=88, 2753/1007=55, 5.0/294=54...(11) HG3 GLU 76 - H GLU 376 far 0 100 0 - 4.9-12.2 HG2 PRO 40 - H GLU 76 far 0 78 0 - 6.4-14.2 Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 0 out of 11 assignments used, quality = 0.00: QE MET 83 + H GLU 376 far 8 76 10 - 3.1-11.3 QE MET 83 + H GLU 76 far 6 76 8 - 3.8-5.5 HB3 ARG 74 + H GLU 76 far 2 100 3 - 3.8-5.1 HG2 ARG 78 + H GLU 376 far 0 63 0 - 5.2-15.1 HG LEU 84 + H GLU 76 far 0 78 0 - 6.0-8.4 HG LEU 84 + H GLU 376 far 0 78 0 - 6.9-12.8 HB3 ARG 74 + H GLU 376 far 0 100 0 - 7.2-12.5 HG2 ARG 78 + H GLU 76 far 0 63 0 - 7.9-9.4 HG LEU 87 + H GLU 376 far 0 96 0 - 8.5-13.9 HG LEU 87 + H GLU 76 far 0 96 0 - 8.9-12.2 HG LEU 86 + H GLU 376 far 0 98 0 - 9.0-15.5 Violated in 16 structures by 0.33 A. Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 3 assignments used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 0 100 0 - 4.8-9.7 HB2 LYS 80 + H GLU 376 far 0 100 0 - 6.9-14.7 QB ARG 66 + H GLU 76 far 0 97 0 - 9.5-11.5 Violated in 20 structures by 3.83 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.55: HG2 GLU 76 + H VAL 77 OK 55 57 98 99 3.0-4.5 5.0=71, 2779/2763=61, 5.0/294=52, 2748/3.6=37...(9) HG2 GLU 76 - H VAL 377 far 0 57 0 - 6.0-13.5 Violated in 1 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 2.7-3.7 4.0=97, 2.1/1737=87, 2.1/2763=71, 2759/295=51...(12) HB VAL 77 - H VAL 377 far 2 98 3 - 4.0-10.3 HB2 MET 83 - H VAL 77 far 0 83 0 - 4.3-8.9 HB2 MET 83 - H VAL 377 far 0 83 0 - 6.8-12.5 HG3 GLU 81 - H VAL 377 far 0 83 0 - 9.8-17.5 HG3 GLU 81 - H VAL 77 far 0 83 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 4.15 A increased from 3.69 A): 2 out of 10 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.2-4.0 4.0=100 QG PRO 75 + H VAL 77 OK 32 98 38 87 2.9-5.0 4.8/294=48, 2.2/304=42, 3286=31, 7.5/1015=16...(6) QB GLU 76 - H VAL 377 far 2 100 3 - 3.8-12.7 QG PRO 75 - H VAL 377 far 0 98 0 - 4.7-9.4 QB ARG 70 - H VAL 77 far 0 89 0 - 6.2-8.2 QB GLN 82 - H VAL 77 far 0 100 0 - 6.4-10.5 HB2 GLU 81 - H VAL 377 far 0 87 0 - 7.1-17.1 QB ARG 70 - H VAL 377 far 0 89 0 - 7.7-9.5 QB GLN 82 - H VAL 377 far 0 100 0 - 7.9-15.1 HB2 GLU 81 - H VAL 77 far 0 87 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.86 A increased from 3.63 A): 1 out of 12 assignments used, quality = 0.63: QE MET 83 + H VAL 77 OK 63 71 93 96 1.7-4.2 1025/295=70, 1730/1737=65, 1638/4.0=40, 1643/6.4=15...(9) QD LYS 80 - H VAL 77 far 0 99 0 - 4.1-7.6 QD LYS 80 - H VAL 377 far 0 99 0 - 4.6-10.1 QE MET 83 - H VAL 377 far 0 71 0 - 5.1-10.2 HG2 ARG 78 - H VAL 77 far 0 83 0 - 5.6-7.0 QB LEU 84 - H VAL 377 far 0 99 0 - 6.6-11.1 HG2 ARG 70 - H VAL 77 far 0 100 0 - 6.6-10.0 QB LEU 84 - H VAL 77 far 0 99 0 - 6.9-8.3 HG2 ARG 78 - H VAL 377 far 0 83 0 - 6.9-14.0 HG2 ARG 70 - H VAL 377 far 0 100 0 - 7.0-8.5 Violated in 1 structures by 0.02 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 - 4.0-5.1 HG3 ARG 70 + H VAL 377 far 0 100 0 - 6.5-8.6 HB3 ARG 78 + H VAL 377 far 0 100 0 - 6.7-12.2 HG3 ARG 70 + H VAL 77 far 0 100 0 - 7.7-10.9 Violated in 19 structures by 0.57 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.50 A increased from 4.59 A): 2 out of 4 assignments used, quality = 0.88: HD2 ARG 78 + H ARG 78 OK 80 100 80 100 4.0-5.8 2835=95, 3.5/1026=92, 1.8/1021=82, 273/2.9=81...(12) HE2 LYS 80 + H ARG 78 OK 39 93 53 79 3.4-5.9 2877/5.7=51, 2893/7.9=27, 2874/8.6=22, 1029/4.6=18...(6) HD2 ARG 78 - H ARG 378 far 0 100 0 - 6.3-14.8 HE2 LYS 80 - H ARG 378 far 0 93 0 - 6.6-12.0 Violated in 0 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.50 A increased from 4.74 A): 1 out of 3 assignments used, quality = 0.65: HD3 ARG 78 + H ARG 78 OK 65 100 65 100 3.0-5.8 2837=95, 3.5/1026=92, 3.0/2831=80, 1.8/2835=79...(11) HD3 ARG 78 - H ARG 378 far 0 100 0 - 7.5-14.9 HB3 TRP 72 - H ARG 78 far 0 100 0 - 8.8-11.1 Violated in 8 structures by 0.07 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HG2 MET 83 + H ARG 78 far 5 100 5 - 4.6-6.6 HG2 MET 83 + H ARG 378 far 0 100 0 - 7.2-12.0 Violated in 19 structures by 1.11 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 0 100 0 - 4.9-6.6 HG2 GLU 76 + H ARG 378 far 0 100 0 - 5.7-14.7 HG2 GLU 81 + H ARG 378 far 0 68 0 - 7.2-16.3 HG2 GLU 81 + H ARG 78 far 0 68 0 - 8.1-10.4 HG2 GLU 85 + H ARG 78 far 0 100 0 - 8.5-12.0 Violated in 20 structures by 0.66 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 4.36 A increased from 3.67 A): 1 out of 2 assignments used, quality = 0.87: HB VAL 77 + H ARG 78 OK 87 100 88 100 1.9-4.0 2759=99, 2.1/1738=77, 2774/295=71, 2.1/2764=71...(13) HB VAL 77 - H ARG 378 far 0 100 0 - 6.0-11.3 Violated in 7 structures by 0.05 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 1 out of 13 assignments used, quality = 0.64: QE MET 83 + H ARG 78 OK 64 71 98 93 1.5-3.4 1018/295=42, 1730/1738=35, 1647=34, 1645/1026=31...(10) QD LYS 80 - H ARG 78 far 0 99 0 - 3.4-6.5 QD LYS 80 - H ARG 378 far 0 99 0 - 4.1-8.5 HG2 ARG 78 - H ARG 78 far 0 83 0 - 4.2-5.2 QE MET 83 - H ARG 378 far 0 71 0 - 5.9-9.8 QB LEU 84 - H ARG 378 far 0 99 0 - 6.1-10.5 QB LEU 84 - H ARG 78 far 0 99 0 - 6.4-8.2 HG2 ARG 78 - H ARG 378 far 0 83 0 - 7.4-13.2 HG2 ARG 70 - H ARG 78 far 0 100 0 - 7.5-9.9 HG2 ARG 70 - H ARG 378 far 0 100 0 - 7.6-9.4 HB2 LEU 86 - H ARG 78 far 0 90 0 - 8.8-13.8 Violated in 1 structures by 0.01 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 2.7-3.3 4.1=63, 1645/1025=38, 2.9/2831=35, 1729/1738=34...(11) HB3 LYS 80 - H ARG 378 far 0 68 0 - 5.7-12.7 HB3 LYS 80 - H ARG 78 far 0 68 0 - 6.6-8.3 HG3 ARG 70 - H ARG 378 far 0 100 0 - 7.2-9.9 HB3 ARG 78 - H ARG 378 far 0 100 0 - 8.1-11.5 HG3 ARG 70 - H ARG 78 far 0 100 0 - 8.2-10.8 Violated in 2 structures by 0.01 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.75 A increased from 3.33 A): 2 out of 8 assignments used, quality = 0.99: QG1 VAL 77 + H ARG 78 OK 95 96 100 100 1.9-3.8 2764=71, 2.1/1738=62, 672/3.6=57, 2.1/1024=54...(15) QG2 VAL 77 + H ARG 78 OK 82 100 83 100 1.5-3.7 1738=84, 1737/295=69, 1730/1025=59, 2.1/2764=56...(15) QG2 VAL 77 - H ARG 378 far 0 100 0 - 4.7-8.9 QG1 VAL 77 - H ARG 378 far 0 96 0 - 4.8-8.7 QD2 LEU 86 - H ARG 78 far 0 100 0 - 5.8-9.8 QD2 LEU 86 - H ARG 378 far 0 100 0 - 7.6-11.0 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 = 0.96: QG1 VAL 77 + H VAL 77 OK 93 96 100 98 1.6-2.2 2.1/1737=58, 2763=46, 672/2.9=45, 2.1/2774=40...(10) QG2 VAL 77 + H VAL 77 OK 37 100 38 99 2.3-3.9 1737=88, 2.1/2763=42, 2.1/2774=40, 1738/295=32...(12) QG2 VAL 77 - H VAL 377 far 2 100 3 - 3.0-8.9 QG1 VAL 77 - H VAL 377 far 0 96 0 - 4.0-8.0 QD2 LEU 86 - H VAL 77 far 0 100 0 - 6.6-10.5 QD2 LEU 86 - H VAL 377 far 0 100 0 - 8.1-11.1 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 = 0.97: HD2 ARG 78 + H SER 79 OK 95 100 95 100 2.0-5.0 1.8/1030=82, 3.5/1035=80, 3.0/2830=71, 2839=69...(10) HE2 LYS 80 + H SER 79 OK 39 93 43 98 4.3-6.5 2877/3.0=70, ~2876=46, 1039/4.6=46, 285/6.2=34...(9) HE2 LYS 80 - H SER 379 far 0 93 0 - 6.6-11.6 HD2 ARG 78 - H SER 379 far 0 100 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.84 A increased from 4.56 A): 1 out of 3 assignments used, quality = 0.88: HD3 ARG 78 + H SER 79 OK 88 96 93 100 2.0-5.0 3.5/1035=79, 3.0/2830=69, 2838=62, 1.8/2839=61...(9) QB PRO 40 - H SER 79 far 0 73 0 - 7.5-13.1 HD3 ARG 78 - H SER 379 far 0 96 0 - 8.7-15.1 Violated in 1 structures by 0.01 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 82 + H SER 79 far 11 63 18 - 1.9-7.4 QG GLN 82 + H SER 379 far 0 63 0 - 8.7-15.7 Violated in 20 structures by 2.39 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 379 far 0 57 0 - 6.8-16.4 HG2 GLU 76 + H SER 79 far 0 57 0 - 7.2-10.1 Violated in 20 structures by 5.06 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 - 3.9-10.1 HB2 LYS 80 + H SER 79 far 0 81 0 - 6.2-7.7 QB ARG 66 + H SER 79 far 0 98 0 - 9.7-12.6 Violated in 20 structures by 2.31 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 11 assignments used, quality = 0.94: QE MET 83 + H SER 79 OK 91 97 100 94 1.6-3.5 1645/1035=40, 1025/4.6=33, 1730/2766=26, 1650/4.6=24...(12) HG2 ARG 78 + H SER 79 OK 32 99 33 99 1.5-4.2 2.9/1035=58, 2830=51, 3.8/328=47, 2816/4.6=41...(10) QD LYS 80 - H SER 379 far 0 81 0 - 3.8-8.5 QD LYS 80 - H SER 79 far 0 81 0 - 4.5-6.9 QB LEU 84 - H SER 79 far 0 99 0 - 7.2-8.6 HB2 LEU 86 - H SER 79 far 0 100 0 - 7.7-11.9 QB LEU 84 - H SER 379 far 0 99 0 - 7.8-10.5 QE MET 83 - H SER 379 far 0 97 0 - 8.1-11.2 HG2 ARG 70 - H SER 79 far 0 87 0 - 8.2-11.1 HG2 ARG 70 - H SER 379 far 0 87 0 - 9.9-12.4 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 1.6-3.2 3.0/328=58, 4.6=47, 2.9/2830=39, 4.1/321=34...(11) HB3 LYS 80 - H SER 379 far 0 96 0 - 5.3-11.6 HB3 LYS 80 - H SER 79 far 0 96 0 - 6.3-7.4 HG3 ARG 70 - H SER 79 far 0 87 0 - 8.4-11.8 HB3 ARG 78 - H SER 379 far 0 87 0 - 9.3-12.9 HG3 ARG 70 - H SER 379 far 0 87 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.47 A increased from 4.86 A): 1 out of 7 assignments used, quality = 0.81: QG2 VAL 77 + H SER 79 OK 81 96 85 100 3.0-5.7 2766=94, 1729/1035=79, 4.3/321=72, 2817/2830=70...(13) QG1 VAL 77 - H SER 79 far 17 100 18 - 4.0-6.5 QD2 LEU 86 - H SER 79 far 5 99 5 - 4.8-8.6 QG2 VAL 77 - H SER 379 far 0 96 0 - 6.1-10.0 QD2 LEU 86 - H SER 379 far 0 99 0 - 6.9-10.3 QG1 VAL 77 - H SER 379 far 0 100 0 - 7.1-9.9 Violated in 6 structures by 0.10 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: HE3 LYS 80 + H LYS 80 OK 81 99 83 100 2.7-4.9 1.8/1039=83, 2895=64, 731/2.9=64, 3.6/1041=60...(11) HE3 LYS 80 - H LYS 380 far 0 99 0 - 9.8-14.9 Violated in 5 structures by 0.06 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.4 1.8/1037=75, 285/2.9=63, 2877/3.6=60, 2893=60...(16) HD2 ARG 78 - H LYS 80 far 0 87 0 - 5.4-9.5 HD2 ARG 78 - H LYS 380 far 0 87 0 - 5.7-10.7 HD2 ARG 66 - H LYS 80 far 0 99 0 - 9.8-13.8 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 = 0.92: QD LYS 80 + H LYS 80 OK 84 93 90 100 2.5-4.2 284/2.9=68, 2.5/1039=60, 5.1=59, 2.5/1041=58...(12) QE MET 83 + H LYS 80 OK 53 87 70 87 3.0-4.9 1650=42, 1034/4.6=36, 1644/3.6=22, 1645/7.5=16...(10) QB LEU 84 - H LYS 80 far 0 100 0 - 5.4-8.1 HG2 ARG 78 - H LYS 80 far 0 95 0 - 5.8-8.5 HG2 ARG 70 - H LYS 80 far 0 97 0 - 5.9-8.9 QE MET 83 - H LYS 380 far 0 87 0 - 6.1-9.2 HG2 ARG 78 - H LYS 380 far 0 95 0 - 6.1-12.1 QD LYS 80 - H LYS 380 far 0 93 0 - 7.6-11.4 HB2 LEU 86 - H LYS 380 far 0 98 0 - 7.7-14.8 QB LEU 84 - H LYS 380 far 0 100 0 - 8.7-11.3 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.6-4.5 5.1=82, 3.6/1039=61, 3.6/1037=58, 1047/334=50...(9) HG3 LYS 80 - H LYS 380 far 0 100 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 6 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.1-3.5 4.0=100 HG3 ARG 70 - H LYS 80 far 0 87 0 - 5.4-9.6 HB3 ARG 78 - H LYS 380 far 0 87 0 - 5.8-10.5 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.9-7.2 HB3 LYS 80 - H LYS 380 far 0 96 0 - 8.6-14.6 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 4 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.1-3.7 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 6.5-10.4 HB2 LYS 80 - H LYS 380 far 0 99 0 - 7.7-12.8 QB ARG 66 - H LYS 380 far 0 87 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.79: HE2 LYS 80 + H GLU 81 OK 79 81 98 100 2.7-5.0 2.5/2896=75, 4.8/1049=66, 4.8/1048=64, 3.6/1047=64...(9) HD2 ARG 78 - H GLU 381 far 5 100 5 - 3.7-11.8 HD2 ARG 78 - H GLU 81 far 0 100 0 - 6.8-11.7 HD3 ARG 66 - H GLU 81 far 0 78 0 - 7.5-12.1 HD3 ARG 66 - H GLU 381 far 0 78 0 - 8.4-13.2 HD2 ARG 66 - H GLU 81 far 0 60 0 - 8.8-12.1 HD2 ARG 66 - H GLU 381 far 0 60 0 - 9.1-13.6 Violated in 2 structures by 0.01 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.50 A increased from 4.55 A): 1 out of 7 assignments used, quality = 0.77: QD1 LEU 84 + H GLU 81 OK 77 100 78 99 3.9-5.7 2861/3.6=80, 1080/337=65, 1074/336=60, 2860/2888=55 QD1 LEU 84 - H GLU 381 far 0 100 0 - 6.3-10.3 QD1 LEU 87 - H GLU 381 far 0 100 0 - 6.6-9.4 QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.1-8.9 QD2 LEU 89 - H GLU 81 far 0 100 0 - 8.3-14.0 QD2 LEU 89 - H GLU 381 far 0 100 0 - 9.5-16.7 Violated in 8 structures by 0.15 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 2.0-4.9 3.0/1049=90, 3.0/1048=86, 5.4=78, 2.5/2896=72...(14) HG3 LYS 80 - H GLU 381 far 0 99 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.90: HB3 LYS 80 + H GLU 81 OK 90 96 95 100 1.7-3.0 1.8/1049=80, 4.7=52, 4.0/334=40, 3.0/1047=38...(14) HB3 ARG 78 - H GLU 381 far 0 87 0 - 3.9-11.7 HG3 ARG 70 - H GLU 81 far 0 87 0 - 4.4-8.4 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.50 A increased from 3.11 A): 1 out of 5 assignments used, quality = 0.73: HB2 LYS 80 + H GLU 81 OK 73 83 90 98 1.9-3.8 1.8/1048=66, 4.7=43, 4.0/334=34, 3.0/1047=32...(15) HB2 ARG 74 - H GLU 81 far 0 63 0 - 4.4-6.4 HB2 LYS 80 - H GLU 381 far 0 83 0 - 8.7-12.4 HB3 GLU 113 - H GLU 381 far 0 71 0 - 9.5-19.9 HB2 ARG 74 - H GLU 381 far 0 63 0 - 9.7-13.6 Violated in 4 structures by 0.05 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 98 2.4-3.2 4.0=56, 1.8/2920=55, 2.9/1051=46, 2.9/1052=45...(11) QB GLN 82 - H GLU 81 far 0 100 0 - 3.4-4.5 QB ARG 70 - H GLU 81 far 0 89 0 - 4.3-6.3 QB GLN 82 - H GLU 381 far 0 100 0 - 5.3-10.3 QG PRO 75 - H GLU 81 far 0 98 0 - 5.9-9.5 QB GLU 76 - H GLU 81 far 0 100 0 - 7.7-12.2 HB2 GLU 81 - H GLU 381 far 0 87 0 - 8.1-15.2 QG PRO 75 - H GLU 381 far 0 98 0 - 8.3-16.1 HB2 GLU 113 - H GLU 381 far 0 81 0 - 8.8-20.1 QB GLU 76 - H GLU 381 far 0 100 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.80: HG3 GLU 81 + H GLU 81 OK 80 83 98 99 2.0-3.7 1.8/1052=71, 2.9/1050=63, 2.9/2920=53, 2913=49...(11) HB VAL 77 - H GLU 381 far 0 98 0 - 4.0-11.9 HB2 MET 83 - H GLU 381 far 0 83 0 - 4.1-8.6 HB2 MET 83 - H GLU 81 far 0 83 0 - 5.0-7.6 HB VAL 77 - H GLU 81 far 0 98 0 - 7.4-11.6 HG3 GLU 113 - H GLU 381 far 0 73 0 - 8.7-17.9 HG3 GLU 81 - H GLU 381 far 0 83 0 - 9.0-15.2 Violated in 3 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 1 out of 5 assignments used, quality = 0.96: HG2 GLU 81 + H GLU 81 OK 96 99 98 100 1.9-2.3 1.8/1051=75, 2912=69, 2.9/1050=65, 2.9/2920=55...(11) QG GLN 82 - H GLU 81 far 12 83 15 - 3.2-6.1 QG GLN 82 - H GLU 381 far 0 83 0 - 5.8-12.3 HG3 GLN 71 - H GLU 81 far 0 73 0 - 8.6-13.3 HG2 GLU 81 - H GLU 381 far 0 99 0 - 9.2-15.3 Violated in 1 structures by 0.01 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 - 6.5-12.1 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 4 assignments used, quality = 0.23: HE2 LYS 80 + H GLN 82 OK 23 95 25 96 5.2-6.4 2871/1060=63, 2894/335=60, 285/2905=42, 2868/8.0=29...(7) HD2 ARG 66 - H GLN 82 far 0 100 0 - 8.3-12.7 HE2 LYS 80 - H GLN 382 far 0 95 0 - 8.8-14.3 HD2 ARG 66 - H GLN 382 far 0 100 0 - 9.1-14.0 Violated in 17 structures by 0.49 A. Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: QB PRO 40 + H GLN 82 far 0 100 0 - 9.5-16.2 Violated in 20 structures by 8.02 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 = 0.71: QG GLN 82 + H GLN 82 OK 71 81 93 95 2.1-4.0 4.4=65, 305/3.0=45, 4.3/338=43, 7.1/1062=15...(9) QG GLN 82 - H GLN 382 far 0 81 0 - 6.2-13.7 QB GLU 90 - H GLN 382 far 0 100 0 - 8.6-14.5 HG2 GLU 113 - H GLN 382 far 0 100 0 - 9.9-17.3 HG3 GLN 71 - H GLN 82 far 0 89 0 - 9.9-15.1 Violated in 4 structures by 0.02 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 - 3.2-5.9 HG2 GLU 85 + H GLN 382 far 0 85 0 - 7.1-10.8 Violated in 19 structures by 1.13 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.88: HG3 GLU 81 + H GLN 82 OK 88 99 90 99 2.0-4.0 2914=77, 1.8/2911=53, 2.9/1062=50, 2913/335=43...(9) HB2 MET 83 - H GLN 82 far 0 99 0 - 4.2-6.5 HB2 MET 83 - H GLN 382 far 0 99 0 - 4.7-9.8 HG3 GLU 81 - H GLN 382 far 0 99 0 - 7.5-13.9 HG3 GLU 113 - H GLN 382 far 0 100 0 - 9.5-17.5 Violated in 1 structures by 0.01 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 1 assignment used, quality = 0.00: HB2 ARG 74 + H GLN 82 far 0 92 0 - 4.3-7.0 Violated in 20 structures by 7.05 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.74 A increased from 4.22 A): 1 out of 6 assignments used, quality = 0.84: HB3 LYS 80 + H GLN 82 OK 84 96 90 98 3.1-4.9 1048/335=73, 3.0/2905=45, 2871/1054=40, 6.7/1062=31...(10) HB3 ARG 78 - H GLN 82 far 0 87 0 - 5.2-9.0 HG3 ARG 70 - H GLN 82 far 0 87 0 - 5.5-9.7 HB3 ARG 78 - H GLN 382 far 0 87 0 - 5.9-13.3 HB3 LYS 80 - H GLN 382 far 0 96 0 - 8.3-12.8 Violated in 1 structures by 0.01 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HB3 MET 83 + H GLN 82 far 16 89 18 - 3.7-6.0 HB3 MET 83 + H GLN 382 far 4 89 5 - 4.3-10.8 HG2 LYS 80 + H GLN 82 far 0 71 0 - 4.9-6.6 HG2 LYS 80 + H GLN 382 far 0 71 0 - 7.0-13.6 Violated in 14 structures by 0.26 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.37 A increased from 3.50 A): 1 out of 8 assignments used, quality = 0.58: HB3 GLU 81 + H GLN 82 OK 58 60 98 100 3.1-4.3 4.6=85, 2.9/1058=73, 4.0/339=61, 2.9/2911=50...(9) QB ARG 70 - H GLN 82 far 0 97 0 - 4.6-7.5 HB3 GLU 81 - H GLN 382 far 0 60 0 - 5.6-14.1 QG PRO 75 - H GLN 382 far 0 87 0 - 7.1-15.6 QG PRO 75 - H GLN 82 far 0 87 0 - 7.1-10.3 QB GLU 76 - H GLN 382 far 0 78 0 - 7.4-16.7 QB GLU 76 - H GLN 82 far 0 78 0 - 9.2-12.7 QB ARG 70 - H GLN 382 far 0 97 0 - 9.9-12.7 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 7 assignments used, quality = 0.96: 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 23 95 30 81 3.2-8.3 1.8/3227=19, 3211/4.0=18, 3224=17, 1161/1.7=14...(16) HB3 LEU 62 - HE21 GLN 391 far 8 78 10 - 4.4-11.3 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 6.1-12.8 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 6.3-12.1 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.8-14.4 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 13 assignments used, quality = 0.51: QG ARG 48 + HE21 GLN 91 OK 37 100 50 74 2.2-5.5 3.4/1996=41, 1162/1.7=37, ~1995=30 QB ALA 95 + HE21 GLN 91 OK 22 99 25 90 2.8-5.8 1719/1.7=82, ~446=26, 1728/6.7=12, 1716/8.4=9 QB ALA 95 - HE21 GLN 391 poor 20 99 20 - 2.6-8.1 HG LEU 45 - HE21 GLN 91 far 2 100 3 - 3.6-12.1 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 4.5-9.0 QG ARG 66 - HE21 GLN 391 far 0 63 0 - 5.0-10.9 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 7.2-13.2 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 7.6-12.0 QG ARG 46 - HE21 GLN 391 far 0 63 0 - 7.8-14.3 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 8.2-12.6 QB ALA 43 - HE21 GLN 391 far 0 97 0 - 8.6-13.7 HG LEU 45 - HE21 GLN 391 far 0 100 0 - 9.2-14.4 Violated in 1 structures by 0.01 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 26 99 38 71 1.6-9.2 3227=18, 1.8/3224=15, 1163/1.7=11, 3.9/1859=11...(14) HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 7.7-16.6 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.8-14.3 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 8.1-14.9 HG LEU 86 - HE21 GLN 91 far 0 71 0 - 9.1-17.0 HG LEU 87 - HE21 GLN 391 far 0 78 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 5 assignments used, quality = 0.00: QD ARG 74 + H MET 83 poor 18 92 20 - 2.5-7.1 QD ARG 74 + H MET 383 far 0 92 0 - 5.7-13.7 HA LEU 73 + H MET 83 far 0 71 0 - 5.8-9.3 HD2 ARG 70 + H MET 83 far 0 87 0 - 7.7-10.4 HA LEU 73 + H MET 383 far 0 71 0 - 9.5-11.3 Violated in 19 structures by 0.82 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 0 93 0 - 5.4-6.8 HD2 ARG 78 + H MET 83 far 0 100 0 - 6.2-9.8 HE2 LYS 80 + H MET 383 far 0 93 0 - 6.7-12.1 HD3 ARG 66 + H MET 83 far 0 60 0 - 6.8-13.1 HD2 ARG 78 + H MET 383 far 0 100 0 - 7.0-14.1 HD2 ARG 66 + H MET 83 far 0 78 0 - 7.7-12.7 HD3 ARG 66 + H MET 383 far 0 60 0 - 8.1-13.1 HD2 ARG 66 + H MET 383 far 0 78 0 - 8.6-13.2 Violated in 20 structures by 0.57 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 4.02 A increased from 3.39 A): 1 out of 3 assignments used, quality = 0.87: HG2 MET 83 + H MET 83 OK 87 100 88 100 1.6-4.1 2984=94, 1.8/2981=58, 3.3/1070=53, 3002/1074=43...(9) HG2 MET 83 - H MET 383 far 0 100 0 - 5.5-10.3 HB2 CYS 69 - H MET 83 far 0 100 0 - 8.4-12.1 Violated in 1 structures by 0.01 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 5.0-10.3 HB VAL 77 + H MET 383 far 0 100 0 - 5.6-11.8 HG3 GLU 41 + H MET 83 far 0 99 0 - 9.9-16.5 Violated in 20 structures by 4.97 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 4.14 A increased from 3.31 A): 1 out of 16 assignments used, quality = 0.71: QE MET 83 + H MET 83 OK 71 87 83 100 2.1-4.3 1648=74, 3.3/1068=58, 1636/1074=51, 3.3/2981=47...(11) QB LEU 84 - H MET 83 far 5 100 5 - 4.2-5.1 QB LEU 84 - H MET 383 far 0 100 0 - 4.6-7.1 HG2 ARG 78 - H MET 83 far 0 95 0 - 4.9-8.9 QD LYS 80 - H MET 83 far 0 93 0 - 5.0-6.8 QD LYS 80 - H MET 383 far 0 93 0 - 5.1-9.5 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.6-8.4 QE MET 83 - H MET 383 far 0 87 0 - 6.0-10.3 HG2 ARG 70 - H MET 83 far 0 97 0 - 6.2-10.0 HB2 LEU 86 - H MET 383 far 0 98 0 - 6.8-10.2 HG2 ARG 70 - H MET 383 far 0 97 0 - 7.8-11.0 HG2 ARG 78 - H MET 383 far 0 95 0 - 8.5-15.2 HG LEU 89 - H MET 383 far 0 73 0 - 9.3-17.1 HG LEU 89 - H MET 83 far 0 73 0 - 9.4-13.0 Violated in 6 structures by 0.09 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 = 0.72: QD2 LEU 73 + H MET 83 OK 72 93 78 100 3.6-5.7 1784/3.0=91, 2.1/1073=79, 2970/3.8=63, 2964/3.8=61...(14) QD2 LEU 73 - H MET 383 far 0 93 0 - 6.0-7.6 Violated in 2 structures by 0.02 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.50 A increased from 5.16 A): 1 out of 4 assignments used, quality = 0.62: QD1 LEU 73 + H MET 83 OK 62 99 63 100 3.6-6.3 1635/1648=81, 2.1/1072=79, 2972/3.0=70, ~1784=67...(13) QD1 LEU 73 - H MET 383 far 7 99 8 - 5.2-7.3 Violated in 10 structures by 0.18 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.48 A increased from 4.21 A): 1 out of 8 assignments used, quality = 0.94: QD1 LEU 84 + H MET 83 OK 94 99 95 100 2.7-5.0 3025/348=77, 1636/1648=67, 3002/1068=59, 2962/3.8=52...(14) QD1 LEU 87 - H MET 83 far 0 99 0 - 4.7-6.4 QD1 LEU 84 - H MET 383 far 0 99 0 - 4.9-7.5 QD1 LEU 87 - H MET 383 far 0 99 0 - 6.1-8.4 QD2 LEU 89 - H MET 383 far 0 100 0 - 7.8-14.9 QD2 LEU 89 - H MET 83 far 0 100 0 - 8.2-12.0 Violated in 1 structures by 0.02 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 3.19 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 2 93 3 - 4.6-8.7 HB2 LEU 73 + H MET 383 far 0 93 0 - 8.4-10.6 Violated in 19 structures by 1.87 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: HB3 ARG 78 + H MET 83 far 0 97 0 - 4.4-7.5 HG3 ARG 70 + H MET 83 far 0 97 0 - 6.1-9.5 HB3 ARG 78 + H MET 383 far 0 97 0 - 6.7-12.9 HG3 ARG 70 + H MET 383 far 0 97 0 - 8.3-12.3 Violated in 20 structures by 1.74 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 4.04 A increased from 3.41 A): 1 out of 8 assignments used, quality = 0.87: HB2 MET 83 + H LEU 84 OK 87 95 93 100 1.9-4.0 4.3=85, 1.8/2985=70, 3.8/348=59, 2.9/2980=50...(18) HB2 MET 83 - H LEU 384 far 5 95 5 - 2.8-7.8 HB VAL 77 - H LEU 84 far 0 90 0 - 4.5-9.2 HB VAL 77 - H LEU 384 far 0 90 0 - 5.3-10.7 HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.6-7.6 HG3 GLU 81 - H LEU 384 far 0 95 0 - 7.4-12.2 HG3 GLU 41 - H LEU 84 far 0 95 0 - 8.9-15.4 HG3 GLU 113 - H LEU 384 far 0 89 0 - 9.2-16.6 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 = 0.96: QB LEU 84 + H LEU 84 OK 96 99 98 99 2.2-3.0 3.1=85, 2.3/1080=48, 2.5/3022=37, 1087/354=33...(15) QE MET 83 - H LEU 84 far 10 97 10 - 2.5-4.5 QB LEU 84 - H LEU 384 far 2 99 3 - 3.0-5.6 QD LYS 80 - H LEU 84 far 0 81 0 - 5.1-7.4 QE MET 83 - H LEU 384 far 0 97 0 - 5.1-8.6 QD LYS 80 - H LEU 384 far 0 81 0 - 5.2-10.2 HG2 ARG 70 - H LEU 84 far 0 87 0 - 5.6-8.5 HG2 ARG 70 - H LEU 384 far 0 87 0 - 5.6-9.8 HB2 LEU 86 - H LEU 384 far 0 100 0 - 5.7-8.8 HG2 ARG 78 - H LEU 84 far 0 99 0 - 5.8-9.9 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.9-8.1 HG2 ARG 78 - H LEU 384 far 0 99 0 - 8.9-14.4 Violated in 3 structures by 0.01 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 9 assignments used, quality = 0.97: QD1 LEU 84 + H LEU 84 OK 97 100 98 100 1.6-2.9 3025=99, 2.3/1079=71, 2.1/3022=54, 816/3.0=53...(16) QD1 LEU 87 - H LEU 84 poor 20 100 20 - 2.8-4.4 ?HB3 LEU 73 - H LEU 84 far 2 95 3 - 3.4-7.5 QD1 LEU 84 - H LEU 384 far 0 100 0 - 3.6-6.5 QD1 LEU 87 - H LEU 384 far 0 100 0 - 3.9-6.6 QD2 LEU 89 - H LEU 384 far 0 100 0 - 7.2-13.6 QD2 LEU 89 - H LEU 84 far 0 100 0 - 7.6-11.2 QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 2 out of 6 assignments used, quality = 0.95: QD1 LEU 73 + H LEU 84 OK 92 99 93 100 1.9-4.6 8279/3.0=82, 2997/1080=66, 1073/348=56, 2972/3.6=54...(22) QD1 LEU 73 + H LEU 384 OK 42 99 48 90 3.7-5.5 2993/3022=33, 2939/3.4=26, 2997/3025=25, 2.1/1082=22...(12) ?HB3 LEU 73 - H LEU 84 poor 9 39 23 - 3.4-7.5 HB3 ARG 44 - H LEU 84 far 0 81 0 - 8.5-12.6 QD2 LEU 62 - H LEU 384 far 0 96 0 - 9.9-12.1 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 1.5-3.7 1784/3.6=82, 3067/1080=66, 1072/348=62, ~8279=61...(26) QD2 LEU 73 + H LEU 384 OK 45 99 48 95 3.9-5.5 8186/3097=45, 2938/3.4=27, 2.1/1081=27, 2941/2.9=26...(14) 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 385 far 2 65 3 - 3.3-9.4 HB2 MET 83 + H GLU 85 far 0 65 0 - 4.2-6.1 HG3 GLU 81 + H GLU 85 far 0 65 0 - 4.5-6.6 HB VAL 77 + H GLU 85 far 0 100 0 - 6.3-11.7 HG3 GLU 81 + H GLU 385 far 0 65 0 - 7.6-11.5 HB VAL 77 + H GLU 385 far 0 100 0 - 8.0-12.9 HG3 GLU 41 + H GLU 85 far 0 100 0 - 8.9-16.3 Violated in 20 structures by 1.67 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + H GLU 85 far 0 98 0 - 4.9-7.1 HB VAL 88 + H GLU 85 far 0 95 0 - 6.6-9.2 HB VAL 88 + H GLU 385 far 0 95 0 - 7.2-12.7 HB2 LEU 87 + H GLU 385 far 0 98 0 - 7.5-9.7 Violated in 20 structures by 3.01 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.37 A increased from 3.17 A): 1 out of 4 assignments used, quality = 0.64: HG2 GLU 85 + H GLU 85 OK 64 78 90 91 2.2-3.3 1.8/3037=46, 3040=40, ~1389=28, ~325=28...(10) HG2 GLU 81 - H GLU 85 far 0 100 0 - 4.4-6.9 HG2 GLU 85 - H GLU 385 far 0 78 0 - 6.2-9.2 HG2 GLU 81 - H GLU 385 far 0 100 0 - 7.3-12.6 Violated in 5 structures by 0.04 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 ARG 70 + H GLU 85 far 0 73 0 - 3.8-6.6 HB2 GLU 81 + H GLU 85 far 0 97 0 - 4.1-7.4 QB GLN 82 + H GLU 85 far 0 100 0 - 4.7-5.6 HB2 GLU 81 + H GLU 385 far 0 97 0 - 5.4-11.1 QG PRO 75 + H GLU 385 far 0 90 0 - 6.5-14.4 QG PRO 75 + H GLU 85 far 0 90 0 - 6.9-10.8 QB GLN 82 + H GLU 385 far 0 100 0 - 7.4-11.2 QB ARG 70 + H GLU 385 far 0 73 0 - 7.8-10.4 HB2 GLU 113 + H GLU 385 far 0 93 0 - 7.9-16.0 QB GLU 76 + H GLU 385 far 0 96 0 - 8.7-15.1 Violated in 20 structures by 1.32 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.59 A increased from 3.19 A): 1 out of 15 assignments used, quality = 0.81: QB LEU 84 + H GLU 85 OK 81 93 88 99 2.3-3.7 3012=82, 1079/354=60, 2.3/3024=42, 2.5/3021=31...(12) HB2 LEU 86 - H GLU 385 far 0 100 0 - 4.1-6.6 QE MET 83 - H GLU 85 far 0 100 0 - 4.2-6.4 HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.5-6.4 QB LEU 84 - H GLU 385 far 0 93 0 - 4.8-6.0 HG2 ARG 70 - H GLU 85 far 0 71 0 - 5.4-9.7 QD LYS 80 - H GLU 385 far 0 63 0 - 6.2-11.9 QD LYS 80 - H GLU 85 far 0 63 0 - 6.3-9.4 HB3 ARG 74 - H GLU 85 far 0 63 0 - 6.3-8.4 QE MET 83 - H GLU 385 far 0 100 0 - 6.9-10.3 HG2 ARG 78 - H GLU 85 far 0 100 0 - 7.0-12.6 HG2 ARG 70 - H GLU 385 far 0 71 0 - 8.1-11.3 HB3 GLU 41 - H GLU 85 far 0 68 0 - 9.5-14.5 Violated in 2 structures by 0.02 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 1 out of 8 assignments used, quality = 0.43: HB3 LEU 86 + H GLU 85 OK 43 96 45 100 4.2-6.5 1096/360=90, 4.6/357=66, 3.1/1090=50, 7.1=46...(8) HB3 LEU 86 - H GLU 385 poor 10 96 43 25 3.8-6.8 3.1/1090=22, 3083/7.9=3 HB3 LEU 89 - H GLU 85 far 2 99 3 - 5.3-7.8 HB3 LEU 89 - H GLU 385 far 0 99 0 - 7.2-12.2 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.5-12.1 HB3 LEU 62 - H GLU 85 far 0 96 0 - 9.5-14.2 Violated in 6 structures by 0.25 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + H GLU 85 far 2 100 3 - 4.5-6.1 QG2 VAL 88 + H GLU 385 far 0 100 0 - 5.0-8.9 Violated in 19 structures by 0.87 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 5.25 A increased from 4.42 A): 2 out of 10 assignments used, quality = 0.97: QD2 LEU 86 + H GLU 85 OK 95 100 95 100 1.9-4.7 3077/360=86, 1105/357=65, 3.1/1088=51, 827/6.1=50...(11) QD2 LEU 86 + H GLU 385 OK 42 100 50 85 1.9-4.2 2998/3012=82, 3.1/1088=12, 3031/5.2=4 QG2 VAL 77 - H GLU 85 far 5 100 5 - 4.9-8.7 QG1 VAL 77 - H GLU 85 far 0 96 0 - 5.7-8.8 QG1 VAL 88 - H GLU 85 far 0 90 0 - 5.9-8.3 QG1 VAL 88 - H GLU 385 far 0 90 0 - 6.4-11.3 QG2 VAL 77 - H GLU 385 far 0 100 0 - 6.4-10.1 QG1 VAL 77 - H GLU 385 far 0 96 0 - 7.0-10.4 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.67 A increased from 3.93 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 3.4-4.7 3024=97, 2.3/1087=92, 1080/354=83, 816/3.6=79...(16) QD1 LEU 87 + H GLU 85 OK 89 100 90 99 3.4-4.8 3123/3.6=66, 1104/357=60, 3117/3012=50, 3097/354=45...(11) QD1 LEU 87 - H GLU 385 far 17 100 18 - 4.2-7.0 QD1 LEU 84 - H GLU 385 far 0 100 0 - 5.4-7.5 QD2 LEU 89 - H GLU 85 far 0 100 0 - 5.7-9.0 QD2 LEU 89 - H GLU 385 far 0 100 0 - 5.8-12.0 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.6-11.7 QD1 LEU 65 - H GLU 385 far 0 95 0 - 9.2-13.4 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 0 100 0 - 4.1-5.9 HB VAL 88 + H LEU 386 far 0 99 0 - 4.4-10.9 HB2 LEU 87 + H LEU 386 far 0 100 0 - 5.4-9.9 HB VAL 88 + H LEU 86 far 0 99 0 - 5.5-7.7 HG2 GLU 41 + H LEU 86 far 0 93 0 - 8.0-14.8 Violated in 20 structures by 1.17 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 9 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.6-6.2 HB2 MET 83 + H LEU 386 far 0 95 0 - 4.9-11.0 HG3 GLU 113 + H LEU 386 far 0 89 0 - 6.1-13.5 HB VAL 77 + H LEU 86 far 0 90 0 - 6.2-13.2 HG3 GLU 41 + H LEU 86 far 0 95 0 - 6.4-14.4 HG3 GLU 81 + H LEU 86 far 0 95 0 - 6.6-9.4 HG3 GLU 81 + H LEU 386 far 0 95 0 - 6.8-10.8 HB VAL 77 + H LEU 386 far 0 90 0 - 9.8-14.3 HG3 GLU 113 + H LEU 86 far 0 89 0 - 10.0-14.8 Violated in 20 structures by 1.49 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 70 + H LEU 86 far 0 100 0 - 5.0-8.5 QB GLN 82 + H LEU 86 far 0 89 0 - 5.7-6.8 QB ARG 70 + H LEU 386 far 0 100 0 - 7.2-9.8 QG PRO 75 + H LEU 386 far 0 100 0 - 7.2-14.1 QG PRO 75 + H LEU 86 far 0 100 0 - 8.3-12.1 QB GLN 82 + H LEU 386 far 0 89 0 - 9.0-11.6 QB GLU 76 + H LEU 386 far 0 98 0 - 9.7-16.1 Violated in 20 structures by 1.93 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 2 out of 13 assignments used, quality = 0.92: HB2 LEU 86 + H LEU 86 OK 85 87 98 100 2.8-3.7 3.9=83, 1.8/1096=74, 3.1/3077=55, 3.1/1099=53...(19) HG LEU 86 + H LEU 86 OK 45 76 60 100 2.1-3.9 2.1/3077=69, 2.1/1099=66, 3.0/1096=56, 3075=49...(17) HG LEU 87 - H LEU 86 poor 19 68 28 - 2.6-5.7 HG LEU 86 - H LEU 386 far 6 76 8 - 3.7-8.5 QB LEU 84 - H LEU 386 far 3 65 5 - 3.4-4.9 QB LEU 84 - H LEU 86 far 0 65 0 - 3.8-4.4 HB2 LEU 86 - H LEU 386 far 0 87 0 - 4.9-8.0 HG LEU 87 - H LEU 386 far 0 68 0 - 5.0-8.4 QE MET 83 - H LEU 86 far 0 98 0 - 6.2-7.4 HG2 ARG 78 - H LEU 86 far 0 93 0 - 6.9-13.3 HB3 GLU 41 - H LEU 86 far 0 95 0 - 7.1-12.6 HB3 ARG 74 - H LEU 86 far 0 92 0 - 8.2-10.3 QE MET 83 - H LEU 386 far 0 98 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 9 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.2-3.7 3.9=82, 3.1/3077=54, 3.1/1099=52, 1.8/1095=47...(19) HB3 LEU 86 - H LEU 386 far 2 96 3 - 3.7-8.1 HB3 LEU 89 - H LEU 386 far 0 99 0 - 4.9-9.4 HB3 LEU 89 - H LEU 86 far 0 99 0 - 5.0-7.4 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.1-11.6 HB3 LEU 62 - H LEU 86 far 0 96 0 - 8.3-13.6 HB3 LEU 65 - H LEU 386 far 0 76 0 - 8.8-12.5 Violated in 1 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 5.50 A increased from 4.56 A): 2 out of 5 assignments used, quality = 0.91: QD2 LEU 87 + H LEU 86 OK 86 99 88 100 3.7-5.6 2.1/3099=80, 4.7/359=79, 3.1/3103=68, 4.0/377=65...(20) QD2 LEU 87 + H LEU 386 OK 36 99 40 92 3.6-6.6 8222/1786=47, 3091/363=24, 3127/3099=23, 3124/3016=22...(11) HG LEU 65 - H LEU 86 far 0 92 0 - 7.8-14.5 Violated in 0 structures by 0.00 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.97: QD2 LEU 86 + H LEU 86 OK 97 100 98 100 1.2-2.7 3077=100, 2.1/1099=66, 827/3.0=57, 3.1/1096=54...(23) QD2 LEU 86 - H LEU 386 far 2 100 3 - 2.4-5.3 QG1 VAL 88 - H LEU 386 far 0 90 0 - 4.5-9.6 QG2 VAL 77 - H LEU 86 far 0 100 0 - 4.6-10.0 QG1 VAL 88 - H LEU 86 far 0 90 0 - 4.6-7.2 QG1 VAL 77 - H LEU 86 far 0 96 0 - 5.8-9.9 QG2 VAL 77 - H LEU 386 far 0 100 0 - 7.9-11.7 QG1 VAL 77 - H LEU 386 far 0 96 0 - 8.4-11.5 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 86 + H LEU 86 OK 95 97 98 100 1.2-3.6 3080=96, 2.1/3077=72, 3.1/1096=56, 2.1/3075=56...(24) QD1 LEU 86 - H LEU 386 far 5 97 5 - 2.3-6.3 Violated in 10 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): 1 out of 8 assignments used, quality = 0.27: QD1 LEU 73 + H LEU 86 OK 27 99 28 100 4.5-6.6 2.1/1101=89, 1927/359=66, 8279/383=64, 1924/382=51...(13) QD1 LEU 73 - H LEU 386 far 0 99 0 - 5.9-7.9 QD2 LEU 62 - H LEU 386 far 0 100 0 - 7.5-9.2 QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.5-10.5 HB3 ARG 44 - H LEU 86 far 0 99 0 - 8.2-11.7 HB3 ARG 44 - H LEU 386 far 0 99 0 - 9.6-14.4 Violated in 13 structures by 0.30 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.90 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + H LEU 86 OK 92 100 93 100 3.7-5.0 3068/3080=85, 1786=73, 1102/359=70, 2.1/1100=63...(15) QD2 LEU 73 - H LEU 386 far 0 100 0 - 5.8-7.7 Violated in 1 structures by 0.01 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + H LEU 87 OK 90 100 90 100 3.4-4.6 1788=82, 3133/1104=54, 3068/5.0=54, 1101/359=53...(12) QD2 LEU 73 - H LEU 387 far 0 100 0 - 5.3-7.6 Violated in 1 structures by 0.01 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 73 + H LEU 87 far 13 100 13 - 4.2-6.3 QD1 LEU 73 + H LEU 387 far 0 100 0 - 5.5-7.6 QD2 LEU 62 + H LEU 387 far 0 100 0 - 6.1-7.8 HB3 ARG 44 + H LEU 87 far 0 93 0 - 6.5-9.8 QD2 LEU 62 + H LEU 87 far 0 100 0 - 6.8-10.3 HB3 ARG 44 + H LEU 387 far 0 93 0 - 7.3-12.4 Violated in 6 structures by 0.05 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 12 assignments used, quality = 0.97: QD1 LEU 87 + H LEU 87 OK 97 99 98 100 1.4-3.2 3096=75, 2.1/3100=58, 348/2.9=48, 3049/1105=47...(20) QD1 LEU 87 - H LEU 387 far 2 99 3 - 3.5-6.8 QD2 LEU 89 - H LEU 87 far 0 100 0 - 4.3-7.8 QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.4-5.9 QD1 LEU 84 - H LEU 387 far 0 99 0 - 4.6-7.0 QD2 LEU 89 - H LEU 387 far 0 100 0 - 4.8-9.5 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.5-9.7 QD1 LEU 65 - H LEU 387 far 0 83 0 - 5.7-10.5 QD2 LEU 45 - H LEU 87 far 0 100 0 - 6.9-12.1 QD2 LEU 45 - H LEU 387 far 0 100 0 - 9.9-14.7 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 = 0.94: QD2 LEU 86 + H LEU 87 OK 94 99 95 100 1.4-2.5 3049/1104=75, 3077/359=63, 827/3.6=59, 5.0=53...(16) QD2 LEU 86 - H LEU 387 poor 20 99 20 - 2.1-5.8 QG1 VAL 88 - H LEU 87 far 6 76 8 - 3.6-6.3 QG1 VAL 88 - H LEU 387 far 6 76 8 - 3.8-8.0 QG2 VAL 77 - H LEU 87 far 0 100 0 - 4.9-9.8 QG1 VAL 77 - H LEU 87 far 0 85 0 - 6.2-9.7 QG2 VAL 77 - H LEU 387 far 0 100 0 - 8.4-11.3 QG1 VAL 77 - H LEU 387 far 0 85 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 4.15 A increased from 3.69 A): 2 out of 6 assignments used, quality = 0.92: QD2 LEU 87 + H LEU 87 OK 87 100 88 100 2.5-4.1 2.1/1104=86, 2.1/3100=79, 4.7=69, 3.1/1110=65...(18) QD2 LEU 87 + H LEU 387 OK 34 100 35 96 3.1-5.0 8222/1788=39, 8223/1927=34, 3091=27, 847/2.9=27...(19) HG LEU 65 - H LEU 87 far 0 78 0 - 5.6-12.9 HG LEU 65 - H LEU 387 far 0 78 0 - 8.2-12.5 Violated in 0 structures by 0.00 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 = 0.77: QG2 VAL 88 + H LEU 87 OK 77 87 90 99 2.7-4.5 4.0/364=66, 6.6=32, 6.6/1104=30, 6.7/1110=28...(14) QG2 VAL 88 - H LEU 387 poor 10 87 43 28 1.8-5.6 1121/369=10, 6.6/3091=8, ~346=5, 357/6.3=5 Violated in 6 structures by 0.06 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.30 A increased from 4.05 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.3-4.2 4.6=83, 1096/359=68, 3.1/1105=65, 3.0/3076=50...(14) HB3 LEU 86 - H LEU 387 poor 9 100 28 32 2.7-9.3 3083=8, 1120/369=8, 1088/357=6, 7.3/3091=6...(6) HB3 LEU 89 - H LEU 87 far 0 100 0 - 4.6-6.7 HB3 LEU 65 - H LEU 87 far 0 90 0 - 5.3-10.0 HB3 LEU 89 - H LEU 387 far 0 100 0 - 5.4-8.6 HB3 LEU 65 - H LEU 387 far 0 90 0 - 6.8-10.5 HB3 LEU 62 - H LEU 387 far 0 85 0 - 7.9-11.9 HB3 LEU 62 - H LEU 87 far 0 85 0 - 8.0-12.8 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.84 A increased from 3.07 A): 2 out of 17 assignments used, quality = 0.70: HG LEU 87 + H LEU 87 OK 61 68 90 100 1.4-4.3 2.1/1104=78, 3100=68, 3.0/1110=59, 2.1/1106=45...(17) QB LEU 84 + H LEU 87 OK 22 65 35 96 3.4-4.6 2.5/3017=46, 4.0/357=37, 8272/1104=29, 3011=27...(15) HG LEU 86 - H LEU 87 poor 15 76 20 - 3.0-4.5 QB LEU 84 - H LEU 387 poor 15 65 23 - 2.5-5.0 HG LEU 86 - H LEU 387 far 11 76 15 - 3.2-8.7 HB2 LEU 86 - H LEU 87 far 9 87 10 - 3.5-4.6 HB2 LEU 86 - H LEU 387 far 0 87 0 - 4.1-8.3 HG LEU 87 - H LEU 387 far 0 68 0 - 4.7-6.9 HB3 GLU 41 - H LEU 87 far 0 95 0 - 5.9-11.5 QE MET 83 - H LEU 87 far 0 98 0 - 6.9-8.1 HB3 ARG 74 - H LEU 87 far 0 92 0 - 8.3-10.3 QE MET 83 - H LEU 387 far 0 98 0 - 8.5-10.9 HG2 ARG 78 - H LEU 87 far 0 93 0 - 8.7-14.5 HB2 LEU 45 - H LEU 87 far 0 65 0 - 9.2-13.4 HB3 GLU 41 - H LEU 387 far 0 95 0 - 9.4-15.5 QB ARG 48 - H LEU 87 far 0 100 0 - 9.5-13.0 HB3 ARG 74 - H LEU 387 far 0 92 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.79 A increased from 3.37 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 87 + H LEU 87 OK 100 100 100 100 2.3-3.6 4.0=88, 3.1/1104=61, 3.0/3100=57, 4.2/364=45...(18) HB VAL 88 - H LEU 387 far 10 100 10 - 3.1-8.8 HB2 LEU 87 - H LEU 387 far 5 100 5 - 3.6-8.4 HB VAL 88 - H LEU 87 far 0 100 0 - 4.2-6.7 HG2 GLU 41 - H LEU 87 far 0 99 0 - 7.2-13.8 Violated in 0 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + H ALA 95 OK 99 100 100 99 2.0-2.6 2.9=99, 3.6/452=21, 1177/431=18, 3232/449=11...(7) QB ALA 95 - H ALA 395 poor 15 100 35 42 2.0-3.4 8163=15, 1177/431=6, ~8163=5, 1721/4.5=4...(12) QG ARG 48 - H ALA 95 far 2 100 3 - 2.7-9.0 QG ARG 48 - H ALA 395 far 0 100 0 - 4.3-11.4 QG ARG 66 - H ALA 395 far 0 78 0 - 9.2-13.5 HG LEU 45 - H ALA 95 far 0 100 0 - 9.3-15.9 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.38: QD2 LEU 96 + H ALA 395 OK 38 99 43 90 2.2-9.3 2.1/1113=52, 3311/2.9=26, 1189/4.5=17, 5.7/8163=16...(14) QD2 LEU 96 - H ALA 95 far 17 99 18 - 4.1-6.4 Violated in 14 structures by 1.86 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 2 out of 2 assignments used, quality = 0.52: QD1 LEU 96 + H ALA 395 OK 39 81 50 97 2.5-9.6 2.1/1112=70, 3332/3.6=61, 1181/431=29, 1188/4.5=22...(14) QD1 LEU 96 + H ALA 95 OK 21 81 28 96 2.2-6.4 5.7/1111=40, 4.9/452=36, ~3340=28, 7.0=28...(14) Violated in 12 structures by 0.83 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.30: QB TYR 52 + H ALA 395 OK 30 100 30 100 4.5-6.4 2059/2.9=84, ~8175=62, ~8166=54, ~1717=51...(10) QB TYR 52 - H ALA 95 far 17 100 18 - 4.3-7.3 Violated in 8 structures by 0.32 A. Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 112 + H VAL 388 poor 18 78 23 - 3.4-7.4 HB3 CYS 69 + H VAL 88 far 15 99 15 - 3.0-5.9 HG2 PRO 112 + H VAL 88 far 0 78 0 - 5.3-8.0 HB3 CYS 69 + H VAL 388 far 0 99 0 - 5.7-8.1 HG2 GLN 59 + H VAL 88 far 0 96 0 - 9.8-15.1 Violated in 4 structures by 0.02 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 96 99 98 99 2.3-3.6 3.9=82, 2.1/1121=66, 2.1/1122=49, 4.5/365=38...(11) HB2 LEU 87 + H VAL 88 OK 89 100 90 99 1.7-3.8 1.8/1119=71, 4.2=68, 1110/369=47, 3.0/3102=35...(14) HB VAL 88 - H VAL 388 poor 13 99 23 57 1.7-7.6 2.1/1122=14, 2.1/1121=12, 3160=11, ~635=6...(12) HB2 LEU 87 - H VAL 388 far 0 100 0 - 4.4-6.4 HG2 GLU 41 - H VAL 88 far 0 93 0 - 8.5-14.9 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 0 out of 15 assignments used, quality = 0.00: HG LEU 87 + H VAL 88 poor 19 96 20 - 2.7-4.6 HG3 PRO 112 + H VAL 388 far 4 71 5 - 3.8-8.4 HG LEU 86 + H VAL 388 far 2 98 3 - 1.8-9.6 HG LEU 87 + H VAL 388 far 0 96 0 - 3.9-7.2 HG LEU 86 + H VAL 88 far 0 98 0 - 4.5-7.2 HG3 PRO 112 + H VAL 88 far 0 71 0 - 4.7-9.5 HG LEU 84 + H VAL 88 far 0 78 0 - 5.8-8.6 HB3 GLU 41 + H VAL 88 far 0 100 0 - 6.3-12.3 HG LEU 84 + H VAL 388 far 0 78 0 - 6.7-10.9 QB ARG 48 + H VAL 88 far 0 93 0 - 8.2-11.4 QE MET 83 + H VAL 88 far 0 76 0 - 8.7-10.3 HB3 ARG 74 + H VAL 88 far 0 100 0 - 9.1-12.5 QE MET 83 + H VAL 388 far 0 76 0 - 9.3-12.1 QB ARG 48 + H VAL 388 far 0 93 0 - 9.4-15.1 HB3 GLU 41 + H VAL 388 far 0 100 0 - 9.8-16.3 Violated in 10 structures by 0.11 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.59: HB3 LEU 87 + H VAL 88 OK 59 71 85 99 1.5-3.1 4.2=74, 4.0/369=48, 3.0/3102=37, 1.8/1117=35...(11) HG LEU 89 - H VAL 88 far 2 89 3 - 3.8-7.4 HB3 LEU 87 - H VAL 388 far 0 71 0 - 4.4-6.8 HG LEU 89 - H VAL 388 far 0 89 0 - 5.2-10.7 QD LYS 80 - H VAL 88 far 0 65 0 - 8.8-13.6 QD LYS 80 - H VAL 388 far 0 65 0 - 9.8-15.4 Violated in 0 structures by 0.00 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 1 out of 10 assignments used, quality = 0.39: HB3 LEU 89 + H VAL 88 OK 39 99 40 97 3.8-5.5 1131/365=70, 4.6/405=41, 6.4/1121=29, 3184/7.2=25...(11) HB3 LEU 65 - H VAL 88 poor 18 97 25 76 3.8-7.0 2364/4.0=56, ~3140=31, 3.1/1123=12, 6.2/2448=10 HB3 LEU 86 - H VAL 88 far 12 100 13 - 3.2-6.7 HB3 LEU 86 - H VAL 388 poor 11 100 33 33 1.9-8.1 7.3/3093=8, 6.1/371=8, 3.9/362=6, 3083/364=5...(7) HB3 LEU 89 - H VAL 388 far 2 99 3 - 4.1-8.7 HB3 LEU 65 - H VAL 388 far 2 97 3 - 4.6-8.7 HB3 LEU 62 - H VAL 88 far 0 71 0 - 5.3-9.8 HB3 LEU 62 - H VAL 388 far 0 71 0 - 5.4-9.1 Violated in 8 structures by 0.13 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.98: QG2 VAL 88 + H VAL 88 OK 98 100 100 98 1.5-2.2 3161=74, 676/3.0=48, 2.1/3160=40, 2.1/1122=38...(12) QG2 VAL 88 - H VAL 388 poor 18 100 38 49 1.3-4.6 3161=14, 2.1/1122=11, 357/3.0=9, 2.1/3160=6...(10) 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 2.2-3.8 4.0=98, 2.1/1121=72, 2.1/3160=57, 4.1/365=48...(14) QG1 VAL 88 + H VAL 388 OK 29 100 38 77 1.9-6.6 2262/1124=22, 2768=22, 2.1/1121=13, 635/3.0=12...(14) QD2 LEU 86 - H VAL 388 poor 18 81 23 - 1.8-7.3 QD2 LEU 86 - H VAL 88 far 10 81 13 - 3.5-5.2 QG2 VAL 77 - H VAL 88 far 0 71 0 - 6.9-11.9 QG1 VAL 77 - H VAL 88 far 0 99 0 - 7.7-11.7 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.1-12.0 QD1 LEU 93 - H VAL 388 far 0 73 0 - 8.9-11.8 QG2 VAL 77 - H VAL 388 far 0 71 0 - 9.2-12.3 QG1 VAL 77 - H VAL 388 far 0 99 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 4.41 A increased from 3.92 A): 3 out of 12 assignments used, quality = 0.94: QD1 LEU 87 + H VAL 88 OK 90 100 90 100 3.9-4.4 3.1/1119=71, 3098=71, 1104/369=69, 348/3.6=65...(17) QD1 LEU 65 + H VAL 88 OK 26 95 40 69 3.7-7.4 ~3140=37, 1132/365=17, 3.1/1120=16, 8282/2768=13...(7) QD1 LEU 87 + H VAL 388 OK 21 100 30 69 3.0-6.2 2.1/3093=22, 3098=17, 348/371=14, 3117/3015=12...(11) QD2 LEU 89 - H VAL 388 far 7 100 8 - 4.2-8.6 QD2 LEU 89 - H VAL 88 far 5 100 5 - 3.0-6.7 QD1 LEU 65 - H VAL 388 far 5 95 5 - 3.8-8.5 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.7-7.1 QD2 LEU 45 - H VAL 88 far 0 97 0 - 6.4-11.6 QD1 LEU 84 - H VAL 388 far 0 100 0 - 6.8-9.2 QD2 LEU 45 - H VAL 388 far 0 97 0 - 8.9-14.7 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 = 0.43: QD2 LEU 62 + H VAL 388 OK 43 100 45 97 4.3-6.2 3148/4.0=75, 2314/401=34, 3141/3.0=32, 8207/4.0=30...(10) QD2 LEU 62 - H VAL 88 far 10 100 10 - 4.8-7.6 QD1 LEU 73 - H VAL 88 far 0 100 0 - 5.6-7.8 HB3 ARG 44 - H VAL 88 far 0 93 0 - 5.6-8.9 QD1 LEU 73 - H VAL 388 far 0 100 0 - 6.1-8.5 HB3 ARG 44 - H VAL 388 far 0 93 0 - 7.9-12.4 Violated in 3 structures by 0.08 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 112 + H LEU 389 poor 17 60 28 - 2.6-5.8 HG2 PRO 112 + H LEU 89 far 11 60 18 - 2.8-5.6 HB3 CYS 69 + H LEU 89 far 0 100 0 - 6.5-9.3 HG2 GLN 59 + H LEU 89 far 0 100 0 - 6.7-12.6 HG2 GLN 59 + H GLN 401 far 0 86 0 - 7.6-14.7 HB3 CYS 69 + H LEU 389 far 0 100 0 - 7.8-10.8 HG2 GLN 59 + H LEU 389 far 0 100 0 - 8.8-13.2 HG2 GLN 59 + H GLN 101 far 0 86 0 - 9.0-17.1 HG3 GLN 64 + H LEU 89 far 0 71 0 - 9.3-14.1 HG3 GLN 64 + H LEU 389 far 0 71 0 - 9.5-12.9 Violated in 10 structures by 0.13 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.65 A increased from 3.24 A): 2 out of 9 assignments used, quality = 0.93: HB VAL 88 + H LEU 89 OK 88 100 93 95 1.4-3.8 4.5=54, 2.1/1139=47, 3.9/365=42, 2.1/1138=40...(10) QG GLU 99 + H GLN 101 OK 44 75 60 97 3.3-4.3 3450/231=41, 1613/4.4=35, 3477/3493=32, 3457/3494=31...(14) HB VAL 88 - H LEU 389 poor 8 100 23 35 1.7-8.9 2.1/3166=15, 3159=7, 2.1/1138=6, 3160/365=6...(6) HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.7-7.1 HB2 LEU 87 - H LEU 389 far 0 100 0 - 5.9-7.9 QG GLU 125 - H GLN 101 far 0 68 0 - 7.2-15.4 QG GLU 99 - H GLN 401 far 0 75 0 - 8.1-11.9 QG GLU 125 - H GLN 401 far 0 68 0 - 8.3-23.2 QB GLN 107 - H GLN 101 far 0 58 0 - 9.0-11.9 Violated in 1 structures by 0.02 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 9 assignments used, quality = 0.95: HB3 LEU 89 + H LEU 89 OK 95 99 98 98 2.1-2.8 3.9=74, 3184/3198=47, 4.6/412=32, 3.1/3196=32...(13) HB3 LEU 86 - H LEU 389 far 10 100 10 - 2.2-8.1 HB3 LEU 62 - H LEU 89 far 4 71 5 - 2.5-8.8 HB3 LEU 89 - H LEU 389 far 2 99 3 - 3.4-8.7 HB3 LEU 65 - H LEU 389 far 2 97 3 - 3.3-9.8 HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.1-7.6 HB3 LEU 62 - H LEU 389 far 0 71 0 - 4.1-8.1 HB3 LEU 86 - H LEU 89 far 0 100 0 - 4.7-7.8 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 1 out of 9 assignments used, quality = 0.22: QD1 LEU 65 + H LEU 89 OK 22 93 38 62 1.9-7.7 1147/412=37, 8282/3166=10, 8287/3.0=9, 2261/1133=9...(8) QD1 LEU 65 - H LEU 389 poor 12 93 25 50 1.9-8.4 8282/4.3=38, 2261/2314=11, 8287/2.9=6, 8281/2314=3 QD1 LEU 87 - H LEU 389 far 0 63 0 - 4.8-8.0 QD1 LEU 87 - H LEU 89 far 0 63 0 - 5.3-7.4 QD1 LEU 84 - H LEU 89 far 0 63 0 - 7.4-10.0 QD1 LEU 84 - H LEU 389 far 0 63 0 - 8.6-11.3 HG LEU 73 - H LEU 89 far 0 73 0 - 9.4-12.4 QD1 LEU 65 - H GLN 101 far 0 77 0 - 9.8-14.1 Violated in 20 structures by 2.08 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.50 A increased from 5.10 A): 2 out of 9 assignments used, quality = 0.92: QD2 LEU 62 + H LEU 89 OK 81 100 85 95 2.0-6.0 2262/4.1=51, 3177/3.0=33, 2261/1132=33, 3141/3.6=25...(14) QD2 LEU 62 + H LEU 389 OK 57 100 58 100 1.9-4.3 3148/4.3=78, 1124/365=68, 2314=49, 3177/2.9=35...(19) HB3 ARG 44 - H LEU 89 far 0 93 0 - 7.6-11.8 QD1 LEU 73 - H LEU 89 far 0 100 0 - 7.9-9.9 QD2 LEU 62 - H GLN 401 far 0 86 0 - 8.7-13.5 QD1 LEU 73 - H LEU 389 far 0 100 0 - 8.8-10.6 HB3 ARG 44 - H LEU 389 far 0 93 0 - 9.4-14.6 QD2 LEU 62 - H GLN 101 far 0 86 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 14 assignments used, quality = 0.92: HB2 GLN 101 + H GLN 101 OK 92 99 95 98 2.1-2.7 1.8/1135=47, 3535=46, 1213/467=34, 3.0/4105=31...(18) HG3 GLN 101 - H GLN 101 far 12 97 13 - 2.8-4.6 QB GLU 99 - H GLN 101 far 0 87 0 - 4.2-5.3 HB3 PRO 58 - H GLN 401 far 0 97 0 - 4.4-11.0 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.3-6.0 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.9-10.6 HB3 PRO 97 - H GLN 401 far 0 60 0 - 7.4-13.6 QG PRO 126 - H GLN 401 far 0 100 0 - 7.7-25.4 HG3 GLN 101 - H GLN 401 far 0 97 0 - 7.7-14.0 HB2 GLU 125 - H GLN 401 far 0 100 0 - 7.8-25.1 HB2 GLU 41 - H LEU 89 far 0 80 0 - 8.4-15.4 HB2 GLN 101 - H GLN 401 far 0 99 0 - 9.1-13.1 QB GLU 99 - H GLN 401 far 0 87 0 - 9.2-11.6 HB3 PRO 58 - H LEU 389 far 0 81 0 - 9.6-13.7 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 2.2-3.6 1.8/1134=90, 4.0=77, 3.0/4105=49, 3.0/4109=46...(20) HB2 LEU 65 - H LEU 89 far 0 46 0 - 3.9-8.4 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.4-6.6 HB2 LEU 65 - H LEU 389 far 0 46 0 - 4.4-9.3 HB VAL 104 - H GLN 101 far 0 97 0 - 4.6-7.2 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.1-6.4 QB ARG 123 - H GLN 401 far 0 100 0 - 6.0-16.7 QB ARG 123 - H GLN 101 far 0 100 0 - 6.2-10.8 HB3 PRO 98 - H GLN 401 far 0 95 0 - 6.3-16.6 HG LEU 93 - H LEU 389 far 0 64 0 - 6.7-12.9 HG LEU 93 - H LEU 89 far 0 64 0 - 7.4-11.8 QB ARG 70 - H LEU 89 far 0 87 0 - 7.7-11.3 HB VAL 104 - H GLN 401 far 0 97 0 - 7.8-16.5 HG LEU 93 - H GLN 101 far 0 81 0 - 7.9-12.6 QB ARG 70 - H LEU 389 far 0 87 0 - 9.0-12.1 HB2 ARG 103 - H GLN 401 far 0 83 0 - 9.4-17.5 HB3 GLN 101 - H GLN 401 far 0 71 0 - 9.5-14.2 HG LEU 93 - H GLN 401 far 0 81 0 - 9.8-14.5 QB GLN 82 - H LEU 389 far 0 60 0 - 9.9-14.9 Violated in 2 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 4.03 A increased from 3.23 A): 1 out of 19 assignments used, quality = 1.00: HB ILE 100 + H GLN 101 OK 100 100 100 100 2.8-4.0 3494=96, 3.0/474=68, 2.9/1137=66, 3495/454=62...(19) HG3 PRO 112 - H LEU 89 far 15 86 18 - 2.2-7.0 HG3 PRO 112 - H LEU 389 far 15 86 18 - 3.1-6.9 HG2 ARG 103 - H GLN 101 far 7 90 8 - 4.0-6.4 HG LEU 86 - H LEU 389 far 2 81 3 - 2.6-10.2 HG2 GLN 91 - H LEU 389 far 2 64 3 - 4.0-11.3 HG2 GLN 91 - H LEU 89 far 0 64 0 - 4.4-8.6 HG2 ARG 123 - H GLN 101 far 0 100 0 - 5.3-9.7 HG LEU 87 - H LEU 89 far 0 84 0 - 5.3-7.5 HG LEU 86 - H LEU 89 far 0 81 0 - 5.7-9.7 HG LEU 87 - H LEU 389 far 0 84 0 - 6.4-9.1 HG2 ARG 123 - H GLN 401 far 0 100 0 - 6.9-17.1 HB3 ARG 124 - H GLN 401 far 0 87 0 - 7.4-23.1 HB ILE 100 - H GLN 401 far 0 100 0 - 7.5-14.2 HG LEU 84 - H LEU 89 far 0 87 0 - 8.0-11.5 HG LEU 84 - H LEU 389 far 0 87 0 - 8.6-13.4 HB3 GLU 41 - H LEU 89 far 0 64 0 - 8.7-15.2 HB3 GLU 53 - H GLN 101 far 0 68 0 - 9.3-15.4 HB3 GLU 53 - H GLN 401 far 0 68 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 1 out of 11 assignments used, quality = 0.95: HG12 ILE 100 + H GLN 101 OK 95 100 95 100 1.6-3.2 237/454=58, 3493=57, 2.9/1136=53, 2.1/3489=50...(19) HB2 LEU 96 - H GLN 101 poor 13 63 20 - 2.4-6.1 QG ARG 66 - H LEU 389 far 0 68 0 - 4.4-7.7 QB ALA 63 - H LEU 389 far 0 60 0 - 4.6-8.5 QG ARG 66 - H LEU 89 far 0 68 0 - 5.4-7.0 HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.3-9.1 QB ALA 63 - H LEU 89 far 0 60 0 - 7.1-10.7 HB2 LEU 96 - H GLN 401 far 0 63 0 - 7.7-9.9 HG12 ILE 100 - H GLN 401 far 0 100 0 - 8.5-12.3 HB3 LEU 122 - H GLN 401 far 0 100 0 - 9.2-19.4 Violated in 3 structures by 0.03 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 1.6-3.4 4.1=83, 2.1/1139=69, 676/3.6=53, 4.0/365=41...(14) QG2 VAL 88 - H LEU 389 poor 13 83 30 53 2.0-5.5 3149/3811=16, 2.1/1139=16, 357/3.6=10, 3161/365=7...(9) QG1 VAL 119 - H GLN 101 far 8 65 13 - 3.5-5.5 QG1 VAL 119 - H GLN 401 far 0 65 0 - 5.2-12.1 QG1 VAL 119 - H LEU 389 far 0 51 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 1 out of 22 assignments used, quality = 0.61: QG1 VAL 88 + H LEU 89 OK 61 74 90 92 1.0-3.4 4.1=47, 2.1/1138=42, 4.0/365=28, 2.1/1130=25...(12) QG1 VAL 88 - H LEU 389 poor 14 74 43 45 1.3-7.0 3166=8, 8205/404=7, 2262/2314=7, 2.1/1138=7...(12) QD1 ILE 100 - H GLN 101 far 7 97 8 - 1.5-4.4 HB3 LEU 96 - H GLN 101 far 6 60 10 - 2.7-6.1 QQG VAL 104 - H GLN 101 far 4 85 5 - 2.9-4.6 QD2 LEU 86 - H LEU 389 far 2 87 3 - 3.0-7.9 QG2 ILE 100 - H GLN 101 far 0 98 0 - 3.8-4.4 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.3-6.8 QD2 LEU 122 - H GLN 101 far 0 76 0 - 4.8-8.7 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.0-7.6 QD1 ILE 100 - H GLN 401 far 0 97 0 - 5.0-11.1 QG2 ILE 100 - H GLN 401 far 0 98 0 - 5.5-12.8 QQG VAL 104 - H GLN 401 far 0 85 0 - 6.7-11.0 QD2 LEU 118 - H GLN 401 far 0 73 0 - 6.8-17.5 QD2 LEU 122 - H GLN 401 far 0 76 0 - 6.9-18.0 QD1 LEU 122 - H GLN 401 far 0 78 0 - 6.9-16.1 HB3 LEU 96 - H GLN 401 far 0 60 0 - 7.6-9.8 QD2 LEU 118 - H GLN 101 far 0 73 0 - 8.5-10.5 QQG VAL 104 - H LEU 389 far 0 68 0 - 8.5-12.7 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.8-11.0 QG2 VAL 77 - H LEU 89 far 0 86 0 - 9.7-14.6 Violated in 3 structures by 0.02 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 96 + H GLN 101 OK 97 100 98 100 2.2-4.5 3331/2.9=77, 4062/1134=59, 2.1/1141=59, 234/454=51...(22) QD1 LEU 96 - H GLN 401 far 0 100 0 - 6.6-9.7 QD1 LEU 96 - H LEU 389 far 0 87 0 - 8.0-13.8 QD1 LEU 96 - H LEU 89 far 0 87 0 - 9.9-12.2 Violated in 1 structures by 0.04 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.78: QD2 LEU 96 + H GLN 101 OK 78 92 85 100 2.2-5.4 2.1/1140=89, 3465/4.4=74, 3502/2.9=66, 3472/3489=64...(22) QD2 LEU 96 - H GLN 401 far 0 92 0 - 5.8-8.9 QD2 LEU 96 - H LEU 389 far 0 75 0 - 8.3-14.2 QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.5-13.3 Violated in 6 structures by 0.05 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 5 assignments used, quality = 0.00: HA CYS 69 + H GLU 90 far 0 68 0 - 7.1-11.7 HA CYS 69 + H GLU 390 far 0 68 0 - 7.6-12.1 HD3 ARG 108 + H GLU 90 far 0 100 0 - 9.1-19.1 HD3 ARG 70 + H GLU 90 far 0 78 0 - 9.2-14.9 HD3 ARG 108 + H GLU 390 far 0 100 0 - 9.8-21.9 Violated in 20 structures by 3.24 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.98: QB GLU 90 + H GLU 90 OK 98 100 100 98 2.1-2.7 3.3=95, 1157/403=36, 6.0/404=15, 5.8/1891=14...(7) QB GLU 90 - H GLU 390 far 0 100 0 - 3.9-5.4 HG2 GLU 113 - H GLU 390 far 0 99 0 - 6.0-12.7 HG2 GLN 59 - H GLU 90 far 0 60 0 - 7.4-16.1 HG3 GLN 64 - H GLU 390 far 0 98 0 - 7.9-13.4 HG3 GLN 59 - H GLU 90 far 0 73 0 - 8.3-15.3 HG3 GLN 59 - H GLU 390 far 0 73 0 - 9.0-13.9 HG2 GLU 113 - H GLU 90 far 0 99 0 - 9.1-12.1 HG2 GLN 59 - H GLU 390 far 0 60 0 - 9.4-14.1 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 = 0.22: HB2 LEU 89 + H GLU 90 OK 22 100 25 87 1.9-4.2 4.6=41, 1.8/1891=40, 3.9/412=37, 5.8/1143=20...(7) HB2 LEU 89 - H GLU 390 far 10 100 10 - 2.7-8.7 HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.3-9.7 HB2 GLN 64 - H GLU 390 far 0 92 0 - 7.4-14.1 HG3 GLU 85 - H GLU 390 far 0 98 0 - 7.7-13.1 HG2 PRO 40 - H GLU 90 far 0 100 0 - 8.5-17.3 HG3 GLU 67 - H GLU 390 far 0 93 0 - 8.5-14.1 HG3 GLU 114 - H GLU 390 far 0 100 0 - 8.8-15.2 HG3 GLU 67 - H GLU 90 far 0 93 0 - 9.9-15.3 Violated in 14 structures by 0.43 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 17 97 18 - 1.6-5.8 HG LEU 89 - H GLU 390 poor 17 97 28 62 1.6-9.6 1156/4.6=43, 865/3.6=9, 3186=9, 3.0/1889=9...(6) HG3 PRO 109 - H GLU 390 far 0 65 0 - 7.5-13.9 HG3 PRO 109 - H GLU 90 far 0 65 0 - 8.2-11.9 Violated in 18 structures by 1.30 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 4.71 A increased from 3.96 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 1.8-4.6 4.6=100 HB3 LEU 65 + H GLU 390 OK 27 97 30 91 1.9-8.8 3.0/1148=72, 315/402=46, 2355/411=15, 2364/8205=14...(8) HB3 LEU 89 - H GLU 390 far 15 99 15 - 2.7-7.9 HB3 LEU 86 - H GLU 90 far 7 100 8 - 3.6-8.4 HB3 LEU 62 - H GLU 390 far 4 71 5 - 3.3-8.9 HB3 LEU 86 - H GLU 390 far 0 100 0 - 5.2-10.6 HB3 LEU 65 - H GLU 90 far 0 97 0 - 5.4-7.9 HB3 LEU 62 - H GLU 90 far 0 71 0 - 5.6-10.7 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 - H GLU 390 poor 19 63 30 - 1.2-9.0 QD1 LEU 65 - H GLU 90 poor 12 63 33 58 2.4-8.5 1132/412=28, 2401/406=10, 3218/6.2=8, 8282/8205=7...(9) QD2 LEU 93 - H GLU 90 far 0 90 0 - 4.0-8.4 QD2 LEU 93 - H GLU 390 far 0 90 0 - 5.7-10.4 Violated in 8 structures by 0.44 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 7 assignments used, quality = 0.00: HG LEU 65 - H GLU 390 poor 10 68 30 47 2.9-10.2 317/402=24, 3.0/1146=12, 2.1/2406=9, 2380/411=9 HG LEU 65 - H GLU 90 far 2 68 3 - 4.3-9.6 QD1 LEU 93 - H GLU 390 far 0 89 0 - 5.2-9.7 QD1 LEU 93 - H GLU 90 far 0 89 0 - 5.5-8.3 QD2 LEU 68 - H GLU 390 far 0 89 0 - 8.6-13.7 QD1 LEU 118 - H GLU 390 far 0 83 0 - 9.3-13.7 Violated in 8 structures by 0.45 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 8 assignments used, quality = 0.00: QD PHE 92 + H GLN 391 far 2 100 3 - 3.1-6.7 QD PHE 92 + H GLN 91 far 0 100 0 - 5.3-6.1 H PHE 50 + H GLN 391 far 0 81 0 - 6.6-12.7 HZ PHE 92 + H GLN 391 far 0 73 0 - 7.2-10.9 H PHE 50 + H GLN 91 far 0 81 0 - 7.3-12.2 H LEU 96 + H GLN 91 far 0 85 0 - 7.9-12.9 HZ PHE 92 + H GLN 91 far 0 73 0 - 9.4-10.2 H LEU 96 + H GLN 391 far 0 85 0 - 9.4-12.1 Violated in 19 structures by 0.32 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.27: HZ PHE 47 + H GLN 391 OK 27 87 33 97 1.8-7.9 85=73, 87/3.0=51, 2.2/98=39, 288/3.4=27...(9) HZ PHE 47 - H GLN 91 far 4 87 5 - 3.9-5.8 H LEU 86 - H GLN 91 far 0 99 0 - 7.6-10.0 H LEU 86 - H GLN 391 far 0 99 0 - 7.8-12.5 Violated in 7 structures by 0.77 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 2.8-2.9 3.0=100 HA GLN 91 - H GLN 391 far 12 95 13 - 2.5-7.4 HA PHE 92 - H GLN 91 far 0 97 0 - 4.3-5.4 HA PHE 92 - H GLN 391 far 0 97 0 - 4.4-7.5 HA PRO 112 - H GLN 391 far 0 100 0 - 5.0-9.7 HA PRO 112 - H GLN 91 far 0 100 0 - 5.8-8.4 HA GLN 59 - H GLN 391 far 0 65 0 - 6.4-10.9 HB3 SER 111 - H GLN 391 far 0 97 0 - 7.7-14.9 HA GLN 105 - H GLN 91 far 0 98 0 - 8.6-16.0 HA ARG 46 - H GLN 391 far 0 100 0 - 9.1-16.5 HA GLN 59 - H GLN 91 far 0 65 0 - 9.3-11.7 HA GLN 105 - H GLN 391 far 0 98 0 - 9.7-18.6 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 0 93 0 - 5.8-8.1 HA LEU 86 + H GLN 391 far 0 93 0 - 6.5-12.1 HA GLU 67 + H GLN 391 far 0 99 0 - 8.7-10.4 HA GLU 60 + H GLN 391 far 0 85 0 - 9.6-11.7 Violated in 20 structures by 2.52 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.59: QD2 LEU 65 + H GLN 91 OK 38 100 40 95 3.4-7.1 1171/413=36, 3217/3.3=35, 2.1/1154=31, 3140/3155=30...(12) QD2 LEU 65 + H GLN 391 OK 34 100 35 98 2.0-7.2 8294/4.8=55, 2.1/1154=32, 8296/4.8=32, 291/85=29...(17) HG2 ARG 44 - H GLN 391 far 5 98 5 - 3.9-14.3 HG2 ARG 44 - H GLN 91 far 0 98 0 - 6.4-14.0 Violated in 5 structures by 0.17 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 3 out of 10 assignments used, quality = 0.68: QD1 LEU 65 + H GLN 391 OK 35 99 38 93 1.4-6.6 8284/4.8=38, 3219/3.0=30, 2.1/1153=27, 292/85=20...(16) QD1 LEU 65 + H GLN 91 OK 33 99 38 89 2.6-7.0 2401/413=34, 2.1/1153=30, 3218/3.3=22, ~3217=17...(13) QD2 LEU 89 + H GLN 391 OK 27 98 30 93 1.9-8.5 2.1/1156=86, 3219/3.0=20, 6.5/1159=9, 3200/7.0=7...(12) QD2 LEU 89 - H GLN 91 far 0 98 0 - 4.2-6.0 QD2 LEU 45 - H GLN 91 far 0 89 0 - 5.6-10.9 QD1 LEU 87 - H GLN 91 far 0 99 0 - 5.8-8.9 QD2 LEU 45 - H GLN 391 far 0 89 0 - 6.2-12.1 QD1 LEU 87 - H GLN 391 far 0 99 0 - 7.5-9.6 QD1 LEU 84 - H GLN 391 far 0 99 0 - 8.7-12.2 QD1 LEU 84 - H GLN 91 far 0 99 0 - 10.0-12.2 Violated in 3 structures by 0.03 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.74 A increased from 4.21 A): 2 out of 5 assignments used, quality = 0.93: HG3 GLN 91 + H GLN 91 OK 90 95 98 98 1.9-4.6 5.2=78, 5.4/413=50, 6.8/1157=32, 7.6/403=24...(11) HG3 GLN 91 + H GLN 391 OK 29 95 35 87 2.2-8.2 295/85=51, 3211/3.4=21, 3216/1153=12, ~378=11...(16) HB3 LEU 62 - H GLN 391 far 4 78 5 - 4.3-8.2 HB3 LEU 62 - H GLN 91 far 0 78 0 - 6.6-9.9 QG2 THR 56 - H GLN 391 far 0 98 0 - 9.5-14.0 Violated in 1 structures by 0.01 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 10 assignments used, quality = 0.00: HG LEU 89 - H GLN 391 poor 14 100 23 64 1.5-11.5 1145/403=35, 1167/420=30, 2.1/1154=14, ~3219=8 HB2 LEU 62 - H GLN 391 far 0 73 0 - 4.1-8.6 HG LEU 89 - H GLN 91 far 0 100 0 - 4.6-7.8 HG3 PRO 109 - H GLN 391 far 0 83 0 - 6.8-15.5 QB LEU 84 - H GLN 391 far 0 65 0 - 7.1-11.5 HB2 LEU 62 - H GLN 91 far 0 73 0 - 7.1-10.4 QB LEU 84 - H GLN 91 far 0 65 0 - 8.1-11.2 HG3 PRO 109 - H GLN 91 far 0 83 0 - 8.2-12.7 HB2 LEU 45 - H GLN 391 far 0 65 0 - 8.6-15.7 HB2 LEU 45 - H GLN 91 far 0 65 0 - 9.1-13.2 Violated in 20 structures by 2.12 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 9 assignments used, quality = 0.78: QB GLU 90 + H GLN 91 OK 78 98 90 88 2.1-2.9 4.0=64, 3.3/403=46, 6.4/413=16, 6.8/1155=10...(7) QB GLU 90 - H GLN 391 far 0 98 0 - 4.1-6.1 HG3 GLN 64 - H GLN 391 far 0 100 0 - 6.6-11.1 HB3 CYS 69 - H GLN 391 far 0 63 0 - 6.6-8.9 HB3 CYS 69 - H GLN 91 far 0 63 0 - 7.2-10.5 HG2 GLU 113 - H GLN 391 far 0 92 0 - 7.3-13.1 HG2 GLN 59 - H GLN 91 far 0 78 0 - 8.3-15.8 HG2 GLN 59 - H GLN 391 far 0 78 0 - 8.8-13.3 HG3 GLN 64 - H GLN 91 far 0 100 0 - 9.0-14.9 Violated in 5 structures by 0.04 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.72 A increased from 4.20 A): 1 out of 7 assignments used, quality = 0.78: HB2 PHE 92 + H GLN 91 OK 78 95 88 94 3.7-4.6 4.0/413=70, 7.2=28, 1386/6.9=26, 8.5/1157=17...(11) HB2 PHE 92 - H GLN 391 far 12 95 13 - 3.3-6.7 HD2 ARG 66 - H GLN 391 far 0 68 0 - 6.1-9.3 HA CYS 69 - H GLN 391 far 0 100 0 - 7.0-10.9 HD2 ARG 66 - H GLN 91 far 0 68 0 - 7.0-9.8 HA CYS 69 - H GLN 91 far 0 100 0 - 7.3-11.5 HD3 ARG 108 - H GLN 391 far 0 57 0 - 9.6-23.2 Violated in 0 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 1 out of 11 assignments used, quality = 0.31: QG1 VAL 88 + H GLN 91 OK 31 100 40 78 2.1-4.6 8205/403=29, 3.2/3155=28, 2769/413=18, 7.6/1157=14...(9) QG1 VAL 88 - H GLN 391 poor 19 100 35 53 1.1-4.9 2262/2312=15, 2769/420=15, 8205/403=12, 3.2/3155=10...(8) QD1 LEU 93 - H GLN 391 far 0 73 0 - 4.1-10.4 QD2 LEU 86 - H GLN 91 far 0 81 0 - 4.3-9.4 QD1 LEU 93 - H GLN 91 far 0 73 0 - 4.5-8.0 QD2 LEU 86 - H GLN 391 far 0 81 0 - 5.9-11.0 QD1 LEU 118 - H GLN 391 far 0 81 0 - 8.7-14.5 QD2 LEU 118 - H GLN 391 far 0 100 0 - 9.5-16.3 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.6-13.2 QD2 LEU 118 - H GLN 91 far 0 100 0 - 9.7-14.6 HB3 LEU 96 - H GLN 91 far 0 98 0 - 9.8-12.7 Violated in 4 structures by 0.07 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 391 poor 19 97 20 - 2.2-5.7 QG2 VAL 88 + H GLN 91 far 0 97 0 - 4.5-5.6 QG1 VAL 119 + H GLN 91 far 0 99 0 - 9.1-11.9 QG1 VAL 119 + H GLN 391 far 0 99 0 - 9.5-12.7 Violated in 12 structures by 0.31 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 2.1-3.9 3.5=100 HG3 GLN 91 + HE22 GLN 391 OK 25 98 30 86 3.5-7.8 3211/4.0=22, 3224/1.7=20, ~3227=18, 3223=16...(16) HB3 LEU 62 - HE22 GLN 391 far 3 68 5 - 4.3-10.8 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 5.6-12.8 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 7.2-11.6 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 7.3-14.7 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 2 out of 12 assignments used, quality = 0.63: QG ARG 48 + HE22 GLN 91 OK 40 100 45 88 1.7-5.5 1064/1.7=51, 3.4/1995=42, ~1996=36, ~414=32 QB ALA 95 + HE22 GLN 91 OK 39 99 40 99 3.1-6.2 1719=98, 2.9/446=39, 1064/1.7=31, 1728/6.7=13...(7) QB ALA 95 - HE22 GLN 391 far 10 99 10 - 3.0-7.5 QG ARG 66 - HE22 GLN 391 far 3 63 5 - 4.2-11.2 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 5.2-12.2 QG ARG 48 - HE22 GLN 391 far 0 100 0 - 5.6-9.6 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 7.3-13.5 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 7.5-13.2 QG ARG 46 - HE22 GLN 391 far 0 63 0 - 7.9-13.9 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.0-12.0 QB ALA 43 - HE22 GLN 391 far 0 97 0 - 9.1-13.8 HG LEU 45 - HE22 GLN 391 far 0 100 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG2 GLN 91 - HE22 GLN 391 poor 19 99 25 77 3.1-9.0 3227/1.7=20, 1.8/1161=15, 3226=15, ~3224=14...(14) HG LEU 87 - HE22 GLN 91 far 0 78 0 - 8.3-14.7 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 8.4-15.1 HG3 PRO 112 - HE22 GLN 391 far 0 98 0 - 8.8-16.2 HG LEU 87 - HE22 GLN 391 far 0 78 0 - 9.8-15.9 HG LEU 86 - HE22 GLN 91 far 0 71 0 - 10.0-17.0 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 = 0.72: QB GLU 90 + H PHE 92 OK 60 100 60 100 4.0-5.7 1157/413=89, 6.4=64, 1143/406=54, 5.4/427=30...(11) QB GLU 90 + H PHE 392 OK 30 100 35 86 4.0-6.8 7.3/1167=39, 5.8/1168=19, 5.4/2935=19, 1143/406=16...(14) HG2 GLN 59 - H PHE 392 far 0 60 0 - 6.1-11.8 HG2 GLU 113 - H PHE 392 far 0 99 0 - 6.3-12.3 HG3 GLN 64 - H PHE 392 far 0 98 0 - 6.4-9.9 HG3 GLN 59 - H PHE 392 far 0 73 0 - 6.6-11.1 HG2 GLN 59 - H PHE 92 far 0 60 0 - 6.6-13.6 HG3 GLN 64 - H PHE 92 far 0 98 0 - 6.8-14.1 HG3 GLN 59 - H PHE 92 far 0 73 0 - 7.0-12.9 HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.1-12.6 Violated in 15 structures by 0.20 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 1 out of 5 assignments used, quality = 0.28: HB VAL 88 + H PHE 92 OK 28 100 33 86 3.9-7.4 3.0/3158=56, 2.1/2769=38, 6.1/2935=22, 7.8/406=19...(6) HB VAL 88 - H PHE 392 far 15 100 15 - 4.4-8.1 HB2 LEU 87 - H PHE 92 far 0 100 0 - 7.7-9.9 HB2 LEU 87 - H PHE 392 far 0 100 0 - 8.4-11.0 QB GLN 107 - H PHE 392 far 0 73 0 - 10.0-18.7 Violated in 9 structures by 0.42 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 1 out of 9 assignments used, quality = 0.33: QB ALA 61 + H PHE 392 OK 33 99 35 94 2.9-5.8 8145/4.4=56, 4.9/428=40, 8146/6.4=29, 6.0/2317=14...(15) HB3 PRO 112 - H PHE 392 far 17 98 18 - 2.9-8.3 QB ALA 61 - H PHE 92 far 2 99 3 - 2.9-6.6 HB3 PRO 112 - H PHE 92 far 0 98 0 - 4.4-6.9 HB3 PRO 109 - H PHE 392 far 0 95 0 - 5.1-15.1 HG LEU 96 - H PHE 92 far 0 71 0 - 7.7-11.5 HG LEU 96 - H PHE 392 far 0 71 0 - 8.1-12.2 HB3 GLU 113 - H PHE 392 far 0 85 0 - 8.8-13.9 HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.2-12.4 Violated in 6 structures by 0.31 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.22: HG LEU 89 + H PHE 392 OK 22 89 30 82 1.8-12.1 1156/413=53, 1145/406=26, 3.0/1168=18, 4.3/2935=12...(9) HG LEU 89 - H PHE 92 far 0 89 0 - 4.7-8.8 HB3 LEU 87 - H PHE 92 far 0 71 0 - 7.0-9.8 HB3 LEU 87 - H PHE 392 far 0 71 0 - 8.3-10.5 Violated in 20 structures by 6.12 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.45: HB3 LEU 89 + H PHE 392 OK 26 100 30 88 2.0-10.2 3.0/1167=74, 3.0/2935=19, 6.4/2769=12, 5.8/1164=10...(9) HB3 LEU 65 + H PHE 392 OK 26 90 33 87 3.0-6.1 3.1/2401=23, ~2394=19, 315/425=18, 3.1/1171=17...(14) HB3 LEU 62 - H PHE 392 poor 20 85 25 92 2.0-6.8 3.0/428=70, 5.6/1166=40, 3.1/2317=32, ~3228=16...(10) HB3 LEU 65 - H PHE 92 far 11 90 13 - 2.5-7.4 HB3 LEU 89 - H PHE 92 far 3 100 3 - 4.4-8.0 HB3 LEU 62 - H PHE 92 far 2 85 3 - 4.5-8.8 HB3 LEU 86 - H PHE 392 far 0 100 0 - 7.9-12.4 HB3 LEU 86 - H PHE 92 far 0 100 0 - 8.5-12.7 Violated in 6 structures by 0.22 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 5.43 A increased from 4.34 A): 3 out of 12 assignments used, quality = 0.97: QG1 VAL 88 + H PHE 92 OK 85 100 85 100 1.6-5.2 2.1/1165=84, 3.2/3158=61, 2769=54, 1159/413=53...(13) QG1 VAL 88 + H PHE 392 OK 70 100 73 97 2.6-5.3 2769=45, 7.2/1167=38, 1159/413=32, 2762/425=27...(16) QD1 LEU 93 + H PHE 392 OK 29 73 43 93 1.6-8.9 1179/430=50, 6.7/3247=17, 766/421=16, 3279/3.0=16...(16) QD1 LEU 93 - H PHE 92 far 13 73 18 - 4.7-6.8 QD2 LEU 86 - H PHE 92 far 0 81 0 - 6.5-11.5 QD1 LEU 118 - H PHE 392 far 0 81 0 - 7.1-13.6 QD2 LEU 86 - H PHE 392 far 0 81 0 - 7.6-11.7 HB3 LEU 96 - H PHE 92 far 0 98 0 - 7.8-10.5 HB3 LEU 96 - H PHE 392 far 0 98 0 - 8.3-11.9 QD2 LEU 118 - H PHE 92 far 0 100 0 - 8.5-13.4 QD2 LEU 118 - H PHE 392 far 0 100 0 - 9.1-15.2 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.8-12.2 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 4.17 A increased from 3.71 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + H PHE 92 OK 83 99 85 99 1.8-4.8 2401=66, 8288/3.0=41, 2.1/1171=36, 8285/4.0=26...(20) QD1 LEU 65 + H PHE 392 OK 42 99 43 100 1.2-5.1 8289/4.4=53, 8284/4.9=39, 2394/3.0=37, 1598/1166=33...(26) QD2 LEU 89 - H PHE 392 poor 20 76 28 95 1.6-8.6 2.1/1167=76, 3.1/1168=19, 3219/3.6=19, 1154/413=14...(18) QD2 LEU 89 - H PHE 92 far 6 76 8 - 3.7-6.4 QD1 LEU 87 - H PHE 92 far 0 81 0 - 8.2-10.2 QD1 LEU 87 - H PHE 392 far 0 81 0 - 8.4-10.8 Violated in 1 structures by 0.01 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.05 A increased from 4.49 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 65 + H PHE 92 OK 92 100 93 100 1.6-5.0 2409=62, 2.1/2401=62, 3229/3.0=40, 3140/3158=37...(22) QD2 LEU 65 + H PHE 392 OK 42 100 43 100 1.8-6.7 2402/4.4=63, 8294/4.9=60, 8296/4.9=34, 1597/1166=32...(27) HG2 ARG 44 - H PHE 392 far 0 100 0 - 5.8-15.3 HG2 ARG 44 - H PHE 92 far 0 100 0 - 6.6-13.8 Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 5.50 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.90: QD2 LEU 62 + H PHE 92 OK 70 100 70 99 3.0-6.6 2317=47, 8212/4.0=42, 3238/4.0=35, 147/4.5=35...(23) QD2 LEU 62 + H PHE 392 OK 67 100 68 100 1.3-4.8 8215/4.4=81, 3.9/428=76, 6.0/1166=52, 2317=51...(32) HB3 ARG 44 - H PHE 92 far 0 99 0 - 7.7-11.7 HB3 ARG 44 - H PHE 392 far 0 99 0 - 8.1-13.5 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 = 0.77: QD2 LEU 62 + H LEU 393 OK 64 100 65 98 3.1-6.1 8215/4.5=71, 8216/6.6=39, 3228/3.6=29, 2317/4.7=28...(19) QD2 LEU 62 + H LEU 93 OK 37 100 40 94 3.4-7.9 3238/444=34, 8212/4.7=32, 147/4.6=29, 2317/4.6=27...(17) HB3 ARG 44 - H LEU 93 far 0 93 0 - 9.7-15.2 Violated in 1 structures by 0.01 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 101 + H GLY 94 far 0 73 0 - 5.5-8.5 HG2 GLN 101 + H GLY 394 far 0 73 0 - 7.5-11.3 HG3 GLU 60 + H GLY 394 far 0 100 0 - 7.7-12.4 HB VAL 88 + H GLY 394 far 0 65 0 - 7.9-11.5 HB VAL 88 + H GLY 94 far 0 65 0 - 7.9-11.1 Violated in 20 structures by 1.41 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 10 assignments used, quality = 0.00: HB2 LEU 89 + H LEU 393 far 7 100 8 - 4.8-10.7 HG2 PRO 58 + H LEU 393 far 0 99 0 - 5.5-10.1 HB2 LEU 89 + H LEU 93 far 0 100 0 - 5.7-9.8 HG3 GLU 114 + H LEU 393 far 0 100 0 - 6.0-15.5 HB VAL 119 + H LEU 393 far 0 100 0 - 6.6-13.7 HG2 PRO 58 + H LEU 93 far 0 99 0 - 6.8-11.6 HG3 GLU 114 + H LEU 93 far 0 100 0 - 8.2-12.1 HB2 GLN 64 + H LEU 393 far 0 92 0 - 8.2-11.9 HB VAL 119 + H LEU 93 far 0 100 0 - 8.4-10.8 HB2 GLN 64 + H LEU 93 far 0 92 0 - 9.8-14.2 Violated in 20 structures by 1.39 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 4.07 A increased from 3.62 A): 2 out of 12 assignments used, quality = 0.86: HB2 LEU 93 + H GLY 94 OK 79 89 90 99 2.6-4.3 1.8/1178=79, 4.6=67, 4.0/422=41, 3271/5.0=36...(14) HB2 LEU 93 + H GLY 394 OK 32 89 40 89 2.8-8.8 3.1/1179=56, 3280=20, 3.1/1180=16, 392/3.0=15...(14) HG LEU 118 - H GLY 394 far 0 95 0 - 5.0-18.0 HB VAL 104 - H GLY 394 far 0 87 0 - 5.0-16.5 HB3 GLN 101 - H GLY 94 far 0 100 0 - 5.4-9.5 HB2 LEU 65 - H GLY 394 far 0 100 0 - 5.7-9.0 HB3 GLN 101 - H GLY 394 far 0 100 0 - 6.4-13.0 HB2 LEU 65 - H GLY 94 far 0 100 0 - 6.8-9.9 HB VAL 104 - H GLY 94 far 0 87 0 - 7.1-11.9 HB3 GLU 113 - H GLY 394 far 0 60 0 - 8.8-17.1 HG LEU 118 - H GLY 94 far 0 95 0 - 9.1-13.7 QB ARG 46 - H GLY 394 far 0 76 0 - 9.6-16.2 Violated in 4 structures by 0.04 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 2 out of 9 assignments used, quality = 0.90: QB ALA 95 + H GLY 94 OK 86 99 88 99 3.5-4.8 2.9/431=83, 2.1/434=48, 1725=46, 3232/435=24...(16) QB ALA 95 + H GLY 394 OK 30 99 33 93 3.4-5.4 3274/3.6=55, 8163/423=25, 160/130=22, 5.7/1181=19...(20) QG ARG 48 - H GLY 394 far 14 96 15 - 3.3-10.6 QG ARG 48 - H GLY 94 far 2 96 3 - 3.2-9.2 HG12 ILE 100 - H GLY 394 far 0 60 0 - 8.2-14.6 HG12 ILE 100 - H GLY 94 far 0 60 0 - 8.5-11.5 HG LEU 45 - H GLY 94 far 0 98 0 - 8.7-16.8 QG ARG 66 - H GLY 394 far 0 92 0 - 9.4-12.5 HG LEU 45 - H GLY 394 far 0 98 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.87: HB3 LEU 93 + H GLY 94 OK 87 98 90 98 2.1-3.8 3283=76, 1.8/1176=52, 765/4.5=43, 3.1/1180=30...(13) HB3 LEU 93 - H GLY 394 far 5 98 5 - 3.8-8.1 HB3 LEU 89 - H GLY 394 far 0 65 0 - 5.6-13.3 HB3 LEU 65 - H GLY 94 far 0 97 0 - 6.1-10.1 HB3 LEU 65 - H GLY 394 far 0 97 0 - 6.5-8.7 HB3 LEU 89 - H GLY 94 far 0 65 0 - 6.5-11.5 HB3 LEU 45 - H GLY 394 far 0 57 0 - 7.7-17.2 HB3 LEU 45 - H GLY 94 far 0 57 0 - 9.4-15.7 Violated in 7 structures by 0.04 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 13 assignments used, quality = 0.38: QD1 LEU 93 + H GLY 394 OK 38 89 48 89 1.3-8.7 2.1/1180=19, 3.1/1176=17, 766/422=17, 877/3.0=14...(21) QD1 LEU 93 - H GLY 94 far 4 89 5 - 4.2-5.4 HB3 LEU 96 - H GLY 94 far 0 100 0 - 4.6-8.1 HB3 LEU 96 - H GLY 394 far 0 100 0 - 4.7-10.3 QD1 LEU 118 - H GLY 394 far 0 93 0 - 5.1-15.0 QG1 VAL 88 - H GLY 394 far 0 97 0 - 5.1-8.1 QG1 VAL 88 - H GLY 94 far 0 97 0 - 5.2-7.5 QD2 LEU 118 - H GLY 394 far 0 100 0 - 6.2-16.4 QD2 LEU 118 - H GLY 94 far 0 100 0 - 7.1-12.3 QG2 ILE 100 - H GLY 394 far 0 87 0 - 7.9-15.3 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.2-11.3 QG2 ILE 100 - H GLY 94 far 0 87 0 - 9.3-12.6 QD2 LEU 86 - H GLY 94 far 0 63 0 - 9.9-14.6 Violated in 14 structures by 3.09 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.77 A increased from 4.24 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 93 + H GLY 94 OK 95 100 95 100 3.6-4.9 5.0=88, 391/3.6=81, 3.1/1178=77, 3294/4.5=54...(15) QD2 LEU 93 + H GLY 394 OK 47 100 48 99 2.9-8.9 2.1/1179=87, 3290/130=31, 3292=29, 3.1/1176=22...(17) QD1 LEU 89 - H GLY 394 far 6 81 8 - 4.2-12.8 QD1 LEU 89 - H GLY 94 far 0 81 0 - 5.6-10.4 QD1 LEU 45 - H GLY 94 far 0 71 0 - 8.3-15.0 QD1 LEU 45 - H GLY 394 far 0 71 0 - 8.8-15.9 Violated in 1 structures by 0.01 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 2 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + H GLY 394 OK 49 99 50 98 3.5-9.8 3332/3.0=90, 1113/423=38, 165/130=34, 1188/7.6=15...(10) QD1 LEU 96 + H GLY 94 OK 31 99 33 98 3.6-6.5 3261/3.6=65, 3357/4.5=43, ~3340=38, 7.0/431=33...(9) Violated in 11 structures by 0.67 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLN 64 + H LEU 96 far 0 99 0 - 6.6-12.7 HG2 GLN 64 + H LEU 396 far 0 99 0 - 7.3-14.1 HB3 ASP 120 + H LEU 396 far 0 95 0 - 7.5-16.5 Violated in 20 structures by 3.09 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 5.36 A increased from 4.76 A): 2 out of 9 assignments used, quality = 0.93: HG2 GLN 101 + H LEU 96 OK 90 100 90 100 2.7-6.2 1.8/1184=79, 3503/4.9=63, 3337/3.8=50, 3518/5.7=44...(11) HB2 PRO 58 + H LEU 96 OK 29 78 48 79 1.7-8.8 3.0/2162=25, 8260=24, 3333/3.8=12, ~3345=11...(16) HB2 PRO 58 - H LEU 396 poor 19 78 40 61 1.2-7.4 3324/4.8=20, 3333/4.1=18, 3337/4.1=12, ~3345=9...(11) HG2 GLN 101 - H LEU 396 far 2 100 3 - 5.2-9.3 HG3 GLU 60 - H LEU 396 far 2 89 3 - 4.7-10.4 HG3 GLU 60 - H LEU 96 far 0 89 0 - 5.9-11.6 QG GLN 105 - H LEU 96 far 0 60 0 - 7.2-11.2 QG GLN 105 - H LEU 396 far 0 60 0 - 7.8-13.2 HB2 PRO 98 - H LEU 96 far 0 63 0 - 8.6-10.6 Violated in 1 structures by 0.03 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 5.50 A increased from 4.41 A): 1 out of 12 assignments used, quality = 0.71: HG3 GLN 101 + H LEU 96 OK 71 76 95 99 3.1-5.6 4101=60, 1.8/1183=55, 4092/4.9=48, 4090/1186=40...(11) HB2 GLN 101 - H LEU 96 far 10 65 15 - 4.2-7.1 HG3 GLN 101 - H LEU 396 far 9 76 13 - 4.9-9.1 HB2 GLN 101 - H LEU 396 far 5 65 8 - 4.4-11.1 HB3 PRO 97 - H LEU 96 far 2 100 3 - 5.4-7.2 HB3 GLU 60 - H LEU 396 far 0 71 0 - 6.2-8.6 QB GLU 54 - H LEU 96 far 0 96 0 - 6.7-12.2 HB3 PRO 97 - H LEU 396 far 0 100 0 - 6.8-9.7 HB3 GLU 60 - H LEU 96 far 0 71 0 - 6.8-10.9 QB GLU 54 - H LEU 396 far 0 96 0 - 7.5-12.3 QB GLU 99 - H LEU 396 far 0 90 0 - 7.8-13.6 QB GLU 99 - H LEU 96 far 0 90 0 - 8.4-9.9 Violated in 3 structures by 0.05 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 0 out of 6 assignments used, quality = 0.00: HG LEU 96 + H LEU 96 poor 20 100 20 - 1.3-4.8 HG LEU 96 + H LEU 396 far 15 100 15 - 1.7-8.3 QB ALA 61 + H LEU 396 far 6 81 8 - 2.6-6.7 QB ALA 61 + H LEU 96 far 2 81 3 - 3.1-6.7 HB2 LEU 122 + H LEU 396 far 0 73 0 - 8.9-17.5 HB3 PRO 109 + H LEU 396 far 0 93 0 - 9.2-16.5 Violated in 9 structures by 0.13 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 6 assignments used, quality = 0.51: HB2 LEU 96 + H LEU 96 OK 51 63 85 96 2.1-3.6 3.8=76, 1.8/1187=41, 3.1/1189=25, 3.1/1188=20...(10) HB2 LEU 96 - H LEU 396 poor 14 63 23 - 1.7-6.8 HG12 ILE 100 - H LEU 396 far 0 100 0 - 4.2-11.5 HG12 ILE 100 - H LEU 96 far 0 100 0 - 4.9-7.4 QB ALA 63 - H LEU 396 far 0 76 0 - 8.4-11.1 QB ALA 63 - H LEU 96 far 0 76 0 - 9.1-11.0 Violated in 4 structures by 0.05 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 2 out of 12 assignments used, quality = 0.85: HB3 LEU 96 + H LEU 96 OK 79 90 88 100 2.2-3.9 3.8=96, 1.8/1186=81, 1743/4.9=38, 3317/4.9=37...(11) HB3 LEU 96 + H LEU 396 OK 30 90 40 84 1.4-7.7 3.1/1188=32, 3.1/1189=17, 1.8/3363=17, 3362=15...(17) QD1 ILE 100 - H LEU 396 poor 15 73 48 42 2.5-10.0 3487=23, 3472/1189=11, 2728/463=8, 3412/3427=7 QG2 ILE 100 - H LEU 396 far 0 100 0 - 4.0-12.5 QD1 ILE 100 - H LEU 96 far 0 73 0 - 4.3-7.0 QD1 LEU 118 - H LEU 396 far 0 63 0 - 5.3-14.3 QG2 ILE 100 - H LEU 96 far 0 100 0 - 6.5-9.1 QD2 LEU 118 - H LEU 396 far 0 97 0 - 7.0-15.7 QD2 LEU 118 - H LEU 96 far 0 97 0 - 7.5-12.8 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.9-11.8 QD1 LEU 118 - H LEU 96 far 0 63 0 - 7.9-12.1 QG1 VAL 88 - H LEU 396 far 0 100 0 - 9.3-11.4 Violated in 4 structures by 0.05 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 2 out of 2 assignments used, quality = 0.61: QD1 LEU 96 + H LEU 396 OK 43 100 48 91 1.6-7.8 3353=36, 2.1/1189=21, 3332/6.8=17, 1113/4.5=14...(20) QD1 LEU 96 + H LEU 96 OK 32 100 33 98 1.5-5.0 3.1/1186=61, 3317/3.8=56, 4.9=46, 2.1/1189=37...(12) Violated in 13 structures by 0.66 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 = 0.93: QD2 LEU 96 + H LEU 96 OK 86 99 88 100 2.0-4.5 3.1/1186=74, 1743/3.8=68, 4.9=67, 3327/4.8=43...(20) QD2 LEU 96 + H LEU 396 OK 48 99 50 98 1.3-7.5 2.1/1188=48, 1112/4.5=34, 3472/3487=31, 3347=21...(25) Violated in 1 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 4 assignments used, quality = 0.67: HA PRO 97 + H GLU 99 OK 67 87 93 83 3.6-4.5 2.5/465=53, 2.5/3444=41, 6.5=26, 8.9/1192=10 HA PRO 97 - H GLU 399 far 0 87 0 - 6.1-13.0 HA HIS 51 - H GLU 399 far 0 76 0 - 7.5-15.2 HA HIS 51 - H GLU 99 far 0 76 0 - 8.4-15.4 Violated in 1 structures by 0.01 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 10 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.2-2.9 3.2=100 HB2 GLN 101 - H GLU 99 far 0 83 0 - 3.5-4.6 HB3 PRO 97 - H GLU 99 far 0 100 0 - 3.9-4.4 QB GLU 54 - H GLU 399 far 0 85 0 - 4.1-12.3 HG3 GLN 101 - H GLU 99 far 0 90 0 - 4.4-6.8 QB GLU 54 - H GLU 99 far 0 85 0 - 4.5-11.7 HB3 PRO 97 - H GLU 399 far 0 100 0 - 6.8-12.1 QB GLU 99 - H GLU 399 far 0 98 0 - 7.0-12.1 HB2 GLU 125 - H GLU 399 far 0 78 0 - 8.5-26.1 HG3 GLN 101 - H GLU 399 far 0 90 0 - 9.5-13.6 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 7 assignments used, quality = 0.66: QG GLU 99 + H GLU 99 OK 66 68 100 97 1.7-3.5 4.3=77, 243/224=49, 416/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 0 97 0 - 4.3-6.4 HB2 PRO 58 - H GLU 399 far 0 60 0 - 5.7-13.5 QG GLU 99 - H GLU 399 far 0 68 0 - 5.8-11.8 HB2 PRO 58 - H GLU 99 far 0 60 0 - 7.9-14.2 HG2 GLN 101 - H GLU 399 far 0 97 0 - 9.2-13.8 HG3 GLU 60 - H GLU 99 far 0 97 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.50 A increased from 5.19 A): 3 out of 13 assignments used, quality = 0.99: QD1 ILE 100 + H GLU 99 OK 94 97 98 100 2.9-5.4 3488/224=82, 3489/453=59, 6.2/1192=52, ~1612=50...(13) QG2 ILE 100 + H GLU 99 OK 88 98 90 100 4.4-5.7 1612/3.2=86, 4.0/224=84, 1613/4.3=75, 2034/3.0=67...(11) QG2 ILE 100 + H GLU 399 OK 22 98 50 44 4.4-13.5 3449/3.6=39, 3405/5.0=7 QD1 LEU 122 - H GLU 99 poor 15 78 35 56 4.8-8.5 4005/5.8=43, 3994/224=21, 431/7.4=2 HB3 LEU 96 - H GLU 99 far 6 60 10 - 5.2-7.8 QD1 ILE 100 - H GLU 399 lone 5 97 50 11 4.3-11.8 2727/6.3=7, 2731/5.6=3 QD2 LEU 122 - H GLU 399 far 2 76 3 - 5.5-18.9 QD2 LEU 122 - H GLU 99 far 0 76 0 - 5.7-9.9 QQG VAL 104 - H GLU 99 far 0 85 0 - 5.7-7.4 QD1 LEU 122 - H GLU 399 far 0 78 0 - 5.8-17.4 QQG VAL 104 - H GLU 399 far 0 85 0 - 7.3-13.3 HB3 LEU 96 - H GLU 399 far 0 60 0 - 7.4-12.4 QD2 LEU 118 - H GLU 399 far 0 73 0 - 9.0-19.6 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 9 assignments used, quality = 0.82: HG2 GLN 101 + HE21 GLN 101 OK 82 100 83 100 2.3-4.1 3.5=100 QG GLN 105 - HE21 GLN 101 far 9 60 15 - 2.1-8.6 HB2 PRO 58 - HE21 GLN 401 far 2 78 3 - 3.4-10.7 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 3.9-10.7 HG2 GLN 101 - HE21 GLN 401 far 0 100 0 - 6.7-10.6 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 7.5-10.7 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 7.6-13.6 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 7.7-13.6 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 9.4-20.2 Violated in 3 structures by 0.06 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 59 + HE21 GLN 401 far 0 100 0 - 4.8-15.1 QB GLU 90 + HE21 GLN 101 far 0 60 0 - 8.0-13.6 HG2 GLN 59 + HE21 GLN 101 far 0 100 0 - 8.3-15.6 HG3 GLN 64 + HE21 GLN 101 far 0 87 0 - 9.0-17.2 QB GLU 90 + HE21 GLN 401 far 0 60 0 - 10.0-13.3 Violated in 20 structures by 3.28 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.61 A increased from 3.40 A): 1 out of 10 assignments used, quality = 0.85: HG3 GLN 101 + HE21 GLN 101 OK 85 97 88 100 2.1-4.1 3.5=100 HB2 GLN 101 - HE21 GLN 101 far 7 99 8 - 1.5-5.1 HB3 PRO 58 - HE21 GLN 401 far 2 97 3 - 2.3-11.0 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 4.3-10.7 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 6.2-10.3 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 6.7-12.2 HG3 GLN 101 - HE21 GLN 401 far 0 97 0 - 7.1-10.7 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.2-10.1 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 8.7-14.9 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 9.2-12.5 Violated in 2 structures by 0.03 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.50 A increased from 3.79 A): 1 out of 15 assignments used, quality = 0.80: HB3 GLN 101 + HE21 GLN 101 OK 80 87 93 100 2.4-4.8 4.5=100 HG LEU 93 - HE21 GLN 101 poor 13 63 20 - 2.7-8.7 HB VAL 104 - HE21 GLN 101 far 7 100 8 - 4.2-8.9 HB VAL 104 - HE21 GLN 401 far 2 100 3 - 3.0-16.2 HG LEU 93 - HE21 GLN 401 far 0 63 0 - 6.1-10.7 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 6.2-9.9 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 6.4-18.1 HB3 GLN 101 - HE21 GLN 401 far 0 87 0 - 6.9-11.7 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 7.1-10.8 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 7.2-11.6 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 7.5-19.0 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 8.3-18.3 HB2 LEU 65 - HE21 GLN 101 far 0 78 0 - 9.1-14.2 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 9.3-14.2 HB2 LEU 65 - HE21 GLN 401 far 0 78 0 - 9.8-14.1 Violated in 1 structures by 0.02 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 6 assignments used, quality = 0.77: HB2 LEU 96 + HE21 GLN 101 OK 77 93 83 100 1.0-6.6 1206/1.7=69, ~1208=40, 3509/475=40, 3.1/1201=38...(15) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 4.4-8.0 HB2 LEU 96 - HE21 GLN 401 far 0 93 0 - 4.9-9.6 HG12 ILE 100 - HE21 GLN 401 far 0 85 0 - 5.3-14.0 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 9.6-21.4 HB3 LEU 122 - HE21 GLN 101 far 0 97 0 - 9.9-13.7 Violated in 3 structures by 0.19 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.38: QB ALA 115 + HE21 GLN 401 OK 38 97 48 82 3.1-11.1 1207/1.7=67, 982/481=20, 3320/1201=14, 4.6/1658=11...(6) HB3 LEU 93 - HE21 GLN 101 poor 19 71 38 71 3.7-7.7 5.9/455=29, 2.9/1865=28, 3.1/3291=25, ~456=16...(6) QB ALA 115 - HE21 GLN 101 far 7 97 8 - 4.7-6.9 HB3 LEU 93 - HE21 GLN 401 far 2 71 3 - 5.0-9.5 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 6.7-14.0 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 7.7-12.9 Violated in 14 structures by 3.59 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 5.14 A increased from 4.33 A): 2 out of 14 assignments used, quality = 0.84: HB3 LEU 96 + HE21 GLN 101 OK 61 78 78 100 1.5-7.5 1.8/1198=95, 1208/1.7=72, ~1206=70, 3599/3.5=54...(15) QQG VAL 104 + HE21 GLN 101 OK 59 68 88 99 1.7-5.3 3501/475=69, 3512/4.5=48, 3596/3.5=43, 4093/3.5=41...(9) QQG VAL 104 - HE21 GLN 401 poor 19 68 50 57 2.1-10.8 1681/1199=45, 3591/1201=13, 3592/1202=9 QG2 ILE 100 - HE21 GLN 401 far 15 100 15 - 3.9-14.7 HB3 LEU 96 - HE21 GLN 401 far 10 78 13 - 4.0-9.9 QD1 ILE 100 - HE21 GLN 401 poor 8 87 35 27 2.9-12.6 3487/452=14, 3472/1202=14 QD1 ILE 100 - HE21 GLN 101 far 7 87 8 - 4.2-7.7 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 5.4-16.7 QD2 LEU 118 - HE21 GLN 401 far 0 89 0 - 5.5-17.0 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 6.1-8.9 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.3-10.6 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 6.7-11.2 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 8.0-11.4 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 9.3-11.4 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 1.6-3.8 3.1/1198=74, 3503/3.5=66, 3331/475=63, 4092/3.5=63...(21) QD1 LEU 96 + HE21 GLN 401 OK 38 100 48 79 2.6-10.0 3320/1199=32, 1209/1.7=21, 2.1/1202=19, 3332/3303=17...(11) 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 = 0.85: QD2 LEU 96 + HE21 GLN 101 OK 78 92 85 100 3.4-5.4 3.1/1198=82, 2.1/1201=62, ~1206=57, 3502/475=54...(21) QD2 LEU 96 + HE21 GLN 401 OK 30 92 48 69 1.8-9.8 2.1/1201=23, ~1209=18, 3350=13, 3505/3.5=13...(13) Violated in 1 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 12 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 2.1-4.1 3.5=100 QG GLN 105 - HE22 GLN 101 poor 17 76 23 - 3.5-7.8 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 4.4-11.5 HB2 PRO 58 - HE22 GLN 401 far 0 90 0 - 4.5-10.1 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 7.0-13.2 HG2 GLN 101 - HE22 GLN 401 far 0 100 0 - 7.2-10.4 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.5-9.9 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 8.9-16.2 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 8.9-14.6 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 9.0-13.9 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 9.1-20.4 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 9.1-15.7 Violated in 0 structures by 0.00 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 1 out of 11 assignments used, quality = 0.96: HG3 GLN 101 + HE22 GLN 101 OK 96 98 98 100 2.2-3.8 3.5=100 HB2 GLN 101 - HE22 GLN 101 far 12 95 13 - 1.9-5.3 HB2 GLN 101 - HE22 GLN 401 far 0 95 0 - 5.8-11.7 HG3 GLN 101 - HE22 GLN 401 far 0 98 0 - 7.1-10.7 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 7.6-9.9 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.2-10.2 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 9.1-15.5 HB2 GLU 113 - HE22 GLN 401 far 0 65 0 - 9.3-19.7 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.5-14.9 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 9.5-12.6 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 9.6-14.8 Violated in 2 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.61 A increased from 4.34 A): 1 out of 13 assignments used, quality = 0.84: HB3 GLN 101 + HE22 GLN 101 OK 84 90 93 100 1.9-4.8 4.5=100 HG LEU 118 - HE22 GLN 401 far 17 100 18 - 3.9-18.3 HB2 LEU 93 - HE22 GLN 101 far 12 100 13 - 4.3-6.5 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 6.1-11.2 HB3 GLN 101 - HE22 GLN 401 far 0 90 0 - 6.4-11.3 HB2 LEU 93 - HE22 GLN 401 far 0 100 0 - 6.5-9.5 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 6.7-17.9 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 7.0-11.2 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 7.2-20.3 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 8.5-14.3 HG LEU 122 - HE22 GLN 101 far 0 100 0 - 8.7-14.3 HB3 GLU 113 - HE22 GLN 401 far 0 90 0 - 9.0-19.8 HB2 LEU 65 - HE22 GLN 101 far 0 96 0 - 9.2-14.4 Violated in 1 structures by 0.01 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.72: HB2 LEU 96 + HE22 GLN 101 OK 72 81 90 100 1.2-5.6 1198/1.7=84, 1.8/1208=59, 4090/3.5=42, 4096/3.5=38...(16) HG12 ILE 100 - HE22 GLN 101 far 2 96 3 - 4.1-8.0 HG12 ILE 100 - HE22 GLN 401 far 0 96 0 - 5.6-14.2 HB2 LEU 96 - HE22 GLN 401 far 0 81 0 - 5.6-8.7 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 9.4-21.7 HB3 LEU 122 - HE22 GLN 101 far 0 100 0 - 9.5-14.7 Violated in 3 structures by 0.20 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 1 out of 4 assignments used, quality = 0.40: QB ALA 115 + HE22 GLN 401 OK 40 100 50 80 2.6-11.4 1199/1.7=60, 982/482=37, 3320/1209=17, 8.5/1208=2 QB ALA 115 - HE22 GLN 101 far 17 100 18 - 4.1-6.7 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 7.6-14.4 HG LEU 62 - HE22 GLN 401 far 0 99 0 - 8.5-13.2 Violated in 13 structures by 3.19 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.22 A increased from 4.92 A): 1 out of 12 assignments used, quality = 0.75: HB3 LEU 96 + HE22 GLN 101 OK 75 90 83 100 1.9-6.2 1.8/1206=92, ~1198=76, 3599/3.5=57, 3.1/1209=47...(18) QD2 LEU 118 - HE22 GLN 401 poor 19 97 20 - 4.5-16.8 QD1 ILE 100 - HE22 GLN 401 poor 17 73 23 - 3.8-12.6 QG2 ILE 100 - HE22 GLN 401 far 7 100 8 - 4.6-14.4 QD1 LEU 118 - HE22 GLN 401 poor 7 63 35 32 3.0-15.0 8.5/1207=21, 8.4/482=12 HB3 LEU 96 - HE22 GLN 401 far 7 90 8 - 5.1-10.1 QD1 ILE 100 - HE22 GLN 101 far 6 73 8 - 4.6-7.9 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 5.4-9.6 QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 5.5-9.4 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 6.7-11.4 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 8.2-11.5 QG1 VAL 88 - HE22 GLN 401 far 0 100 0 - 9.5-11.6 Violated in 3 structures by 0.20 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 1.6-4.0 3503/3.5=78, 3.1/1206=78, 4092/3.5=75, 1201/1.7=64...(25) QD1 LEU 96 + HE22 GLN 401 OK 42 99 48 90 2.3-9.7 3320/1207=50, 3332/3302=35, 1201/1.7=24, 1181/433=19...(11) 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 3 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=16, 5.6/1213=14...(10) HB3 LEU 118 - H ALA 402 far 0 97 0 - 5.5-22.0 HB3 LEU 118 - H ALA 102 far 0 97 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A): 1 out of 10 assignments used, quality = 0.93: QQG VAL 104 + H ALA 102 OK 93 96 98 100 3.4-4.3 3501/3.6=69, 1586/2.9=56, 3583/230=49, 3512/1214=40...(14) QD1 ILE 100 - H ALA 102 far 5 100 5 - 4.0-6.9 QD1 LEU 122 - H ALA 102 far 5 92 5 - 2.9-6.7 QG2 ILE 100 - H ALA 102 far 0 90 0 - 4.6-6.3 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.5-8.8 QQG VAL 104 - H ALA 402 far 0 96 0 - 5.8-12.5 QG2 ILE 100 - H ALA 402 far 0 90 0 - 6.0-15.2 QD1 ILE 100 - H ALA 402 far 0 100 0 - 6.3-13.5 QD2 LEU 122 - H ALA 402 far 0 90 0 - 6.4-20.1 QD1 LEU 122 - H ALA 402 far 0 92 0 - 6.7-18.1 Violated in 2 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 = 0.84: QD1 LEU 96 + H ALA 102 OK 84 93 90 100 4.4-5.7 3331/3.6=83, 4062/1213=79, 3591/1211=79, 4065/1214=77...(15) QD1 LEU 96 - H ALA 402 far 0 93 0 - 7.4-11.7 Violated in 2 structures by 0.05 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 10 assignments used, quality = 0.88: HB2 GLN 101 + H ALA 102 OK 88 100 90 97 2.0-3.8 1.8/1214=64, 3533=49, 1134/467=43, 3.0/4104=26...(11) HG3 GLN 101 - H ALA 102 far 0 100 0 - 3.6-4.9 HB2 GLU 125 - H ALA 402 far 0 100 0 - 4.8-28.2 QG PRO 126 - H ALA 402 far 0 97 0 - 5.1-27.8 QB GLU 99 - H ALA 102 far 0 97 0 - 5.4-6.6 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.0-8.5 HB3 PRO 58 - H ALA 402 far 0 87 0 - 7.5-13.3 HB3 PRO 58 - H ALA 102 far 0 87 0 - 9.7-13.2 HG3 GLN 101 - H ALA 402 far 0 100 0 - 9.7-14.9 HB3 PRO 97 - H ALA 402 far 0 78 0 - 9.9-15.7 Violated in 2 structures by 0.05 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.82: HB3 GLN 101 + H ALA 102 OK 82 97 85 99 2.1-3.9 1.8/1213=77, 3530=53, 3531/457=38, 3.0/4104=30...(11) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.1-6.5 HB VAL 104 - H ALA 102 far 0 71 0 - 5.0-7.4 HG LEU 122 - H ALA 102 far 0 99 0 - 5.4-9.8 HB3 GLU 125 - H ALA 402 far 0 100 0 - 6.0-27.1 HB VAL 104 - H ALA 402 far 0 71 0 - 6.2-18.2 HG LEU 118 - H ALA 402 far 0 99 0 - 7.1-20.8 HG LEU 122 - H ALA 402 far 0 99 0 - 7.3-22.7 HB3 ARG 103 - H ALA 402 far 0 73 0 - 8.5-19.3 HG LEU 118 - H ALA 102 far 0 99 0 - 9.1-12.0 HB2 LEU 93 - H ALA 102 far 0 97 0 - 9.2-11.8 HB3 GLU 113 - H ALA 402 far 0 78 0 - 9.4-24.1 Violated in 4 structures by 0.06 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.76 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 2.8-3.7 2.1/1216=89, 3605=88, 460/3.0=66, 3504/1219=48...(10) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.7-8.0 HG2 GLU 114 - H GLN 405 far 0 100 0 - 7.1-21.5 HB2 PRO 58 - H GLN 405 far 0 100 0 - 8.1-12.6 HB2 PRO 98 - H GLN 105 far 0 99 0 - 8.2-11.5 HG2 GLN 101 - H GLN 405 far 0 89 0 - 8.6-17.1 QG GLN 105 - H GLN 405 far 0 98 0 - 9.6-14.9 HB2 PRO 98 - H GLN 405 far 0 99 0 - 9.8-21.1 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 13 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.0-2.3 3.2=72, 2.1/1215=39, 3600/3.5=31, 1587/1594=23...(8) HG2 PRO 109 - H GLN 105 far 0 99 0 - 4.3-7.9 HB2 LEU 118 - H GLN 105 far 0 76 0 - 4.7-8.2 QB GLU 114 - H GLN 405 far 0 90 0 - 4.9-17.7 QG PRO 126 - H GLN 405 far 0 57 0 - 5.6-26.8 HB2 LEU 118 - H GLN 405 far 0 76 0 - 6.2-20.3 QB GLU 114 - H GLN 105 far 0 90 0 - 7.4-10.1 QB GLN 59 - H GLN 405 far 0 96 0 - 7.7-15.5 HB3 PRO 58 - H GLN 405 far 0 76 0 - 8.4-12.6 HB2 PRO 112 - H GLN 405 far 0 100 0 - 8.8-17.3 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.1-10.2 HG3 PRO 98 - H GLN 405 far 0 100 0 - 9.2-22.1 HG2 PRO 109 - H GLN 405 far 0 99 0 - 9.2-16.8 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 11 assignments used, quality = 0.00: HG LEU 93 + H GLN 105 far 0 99 0 - 4.6-9.3 HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.8-6.6 HB2 GLU 113 + H GLN 405 far 0 93 0 - 5.7-21.4 HG LEU 93 + H GLN 405 far 0 99 0 - 5.7-14.1 HB2 PRO 109 + H GLN 105 far 0 96 0 - 5.7-9.4 HB3 PRO 98 + H GLN 105 far 0 93 0 - 7.8-11.2 HB3 PRO 98 + H GLN 405 far 0 93 0 - 8.2-21.3 HB2 PRO 109 + H GLN 405 far 0 96 0 - 8.2-18.4 HB3 PRO 126 + H GLN 405 far 0 81 0 - 8.7-30.5 QB ARG 123 + H GLN 405 far 0 60 0 - 9.2-19.2 QB ARG 123 + H GLN 105 far 0 60 0 - 9.8-12.4 Violated in 20 structures by 1.86 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.50 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 102 + H GLN 105 OK 94 97 98 100 4.3-5.5 2.1/513=97, 1794/495=74, ~1587=68, 5.7/1219=63...(10) QB ALA 102 - H GLN 405 far 0 97 0 - 9.5-15.9 Violated in 3 structures by 0.01 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 1.4-2.1 3.5=79, 726/637=57, 1.9/3577=51, 3601/3.0=47...(14) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.1-7.4 QD2 LEU 122 - H GLN 105 far 0 98 0 - 4.5-9.7 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.7-8.4 QD1 ILE 100 - H GLN 105 far 0 100 0 - 6.3-8.5 QQG VAL 104 - H GLN 405 far 0 100 0 - 7.5-10.5 QD1 LEU 122 - H GLN 405 far 0 99 0 - 9.1-16.8 QD1 ILE 100 - H GLN 405 far 0 100 0 - 9.1-13.2 QG2 ILE 100 - H GLN 405 far 0 76 0 - 9.3-14.6 QD2 LEU 122 - H GLN 405 far 0 98 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.29 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + H GLN 105 OK 87 99 88 100 4.0-5.4 3359=95, 3591/1219=95, 725/637=71, 3589/3577=70...(6) QD1 LEU 96 - H GLN 405 far 0 99 0 - 8.5-11.0 Violated in 6 structures by 0.09 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.49 A increased from 3.29 A): 1 out of 9 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.4 2.3=100 HG2 GLN 101 - HE21 GLN 105 far 12 97 13 - 2.8-8.6 HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 5.2-21.9 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 7.1-12.1 HB2 PRO 58 - HE21 GLN 405 far 0 98 0 - 7.1-11.8 HG2 GLN 101 - HE21 GLN 405 far 0 97 0 - 8.9-14.7 HG2 GLU 114 - HE21 GLN 105 far 0 99 0 - 9.0-16.2 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 9.3-13.2 QG GLN 105 - HE21 GLN 405 far 0 90 0 - 9.4-13.9 Violated in 0 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 16 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 1.9-3.8 4.0=100 QB GLU 114 - HE21 GLN 405 far 11 60 18 - 3.8-17.8 HB2 GLN 101 - HE21 GLN 105 far 9 63 15 - 3.4-8.0 HG2 PRO 109 - HE21 GLN 105 far 2 81 3 - 4.0-10.8 HG2 PRO 109 - HE21 GLN 405 far 0 81 0 - 5.7-17.3 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 6.4-12.6 QG PRO 126 - HE21 GLN 405 far 0 89 0 - 6.9-27.4 HB2 GLU 125 - HE21 GLN 405 far 0 68 0 - 6.9-30.3 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 7.5-11.6 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 7.6-13.6 HB3 PRO 58 - HE21 GLN 405 far 0 97 0 - 7.8-13.2 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 8.8-17.2 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 9.3-15.6 QB GLN 105 - HE21 GLN 405 far 0 97 0 - 9.6-15.1 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 9.6-13.9 HG3 PRO 98 - HE21 GLN 405 far 0 89 0 - 10.0-21.0 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): 0 out of 3 assignments used, quality = 0.00: QB ALA 102 - HE21 GLN 105 poor 20 87 23 - 4.1-6.3 QB ALA 115 - HE21 GLN 105 poor 17 76 23 - 3.2-8.8 QB ALA 115 - HE21 GLN 405 poor 8 76 33 32 4.7-12.9 8.5/1224=16, 8.5/1224=10, ~1281=9 Violated in 9 structures by 0.12 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 1 out of 11 assignments used, quality = 0.20: QD2 LEU 118 + HE21 GLN 405 OK 20 100 45 45 1.6-18.5 3599/2.3=32, 1230/1.7=13, ~1230=7 QD1 LEU 118 - HE21 GLN 405 poor 13 93 38 36 2.4-16.6 ~3599=21, ~1230=10, 1230/1.7=10 QD1 LEU 93 - HE21 GLN 105 far 4 89 5 - 3.6-5.8 HB3 LEU 96 - HE21 GLN 105 far 2 100 3 - 3.7-9.4 QD1 LEU 118 - HE21 GLN 105 far 2 93 3 - 3.4-9.6 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 5.9-11.4 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 6.2-11.2 QD1 LEU 93 - HE21 GLN 405 far 0 89 0 - 6.6-9.9 QG2 ILE 100 - HE21 GLN 405 far 0 87 0 - 7.7-16.3 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 8.6-14.1 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 8.7-13.1 Violated in 15 structures by 8.80 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 8 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.4-3.1 4.0=100 QG PRO 126 - H GLY 406 far 2 73 3 - 4.0-28.3 HB2 LEU 118 - H GLY 106 far 0 60 0 - 5.2-8.7 HG2 PRO 109 - H GLY 106 far 0 93 0 - 5.7-8.5 QB GLU 114 - H GLY 406 far 0 78 0 - 6.9-19.1 HB2 LEU 118 - H GLY 406 far 0 60 0 - 7.8-21.8 QB GLU 114 - H GLY 106 far 0 78 0 - 8.4-10.6 QB GLN 59 - H GLY 406 far 0 87 0 - 9.6-17.9 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 5 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 4.2-4.7 4.7=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 6.8-10.0 HG2 GLU 114 - H GLY 406 far 0 95 0 - 9.0-23.1 HB2 PRO 98 - H GLY 106 far 0 78 0 - 9.4-12.6 QG GLN 105 - H GLY 406 far 0 76 0 - 9.9-17.2 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 9 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 - HE22 GLN 105 far 7 97 8 - 3.3-8.4 HG2 GLU 114 - HE22 GLN 405 far 0 99 0 - 5.1-20.9 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 6.5-12.0 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 7.9-12.1 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 8.5-14.4 HG2 GLN 101 - HE22 GLN 405 far 0 97 0 - 8.6-14.5 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 9.4-12.2 QG GLN 105 - HE22 GLN 405 far 0 90 0 - 9.7-13.0 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 9 assignments used, quality = 0.00: HG3 GLN 101 + HE22 GLN 105 far 14 97 15 - 3.9-7.5 HB2 GLN 101 + HE22 GLN 105 far 2 99 3 - 2.5-8.0 HB3 PRO 58 + HE22 GLN 405 far 0 97 0 - 6.6-12.1 HB2 GLU 125 + HE22 GLN 405 far 0 100 0 - 7.8-29.2 QG PRO 126 + HE22 GLN 405 far 0 100 0 - 8.2-27.4 HB3 PRO 58 + HE22 GLN 105 far 0 97 0 - 8.7-12.7 QB GLU 99 + HE22 GLN 105 far 0 87 0 - 9.3-12.6 HG3 GLN 101 + HE22 GLN 405 far 0 97 0 - 9.3-15.5 HB3 PRO 97 + HE22 GLN 105 far 0 60 0 - 9.4-13.7 Violated in 19 structures by 1.16 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 5.29 A increased from 4.70 A): 3 out of 12 assignments used, quality = 0.95: QD1 LEU 93 + HE22 GLN 105 OK 88 89 100 100 2.4-5.2 2.1/1231=83, 3297/1.7=68, ~3269=61, ~1342=58...(6) QD2 LEU 118 + HE22 GLN 405 OK 39 100 48 81 1.6-17.6 1224/1.7=60, 3599/2.3=35, ~1224=28 QD1 LEU 118 + HE22 GLN 405 OK 28 93 40 75 1.9-15.7 ~1224=45, 1224/1.7=37, ~3599=28 QD1 LEU 118 - HE22 GLN 105 poor 6 93 25 25 4.2-8.3 3941/8.2=24 HB3 LEU 96 - HE22 GLN 105 far 5 100 5 - 4.8-9.3 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 5.6-10.1 QD1 LEU 93 - HE22 GLN 405 far 0 89 0 - 6.2-9.4 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 6.2-10.7 QG2 ILE 100 - HE22 GLN 405 far 0 87 0 - 7.7-15.4 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 8.5-13.2 HB3 LEU 96 - HE22 GLN 405 far 0 100 0 - 8.5-12.6 QG1 VAL 88 - HE22 GLN 405 far 0 97 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 93 + HE22 GLN 105 OK 99 100 100 99 1.9-4.7 3269/2.3=80, 1342/1.7=63, ~3297=52, 2.1/1230=39...(8) QD2 LEU 93 - HE22 GLN 405 far 0 100 0 - 6.6-9.5 QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 7.9-11.8 QD1 LEU 45 - HE22 GLN 105 far 0 87 0 - 8.7-21.5 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 8.9-14.7 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 4.22 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 1.7-4.1 2.1/1233=93, 4.4=90, 4.5/491=42, ~504=30...(14) Violated in 0 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.72: QB GLN 107 + H GLN 107 OK 72 73 100 98 2.1-3.1 3.3=94, 2.1/1232=41, 4.0/491=26, 6.3/490=13...(10) QG GLU 125 - H GLN 407 far 0 85 0 - 7.3-26.6 HB2 PRO 126 - H GLN 407 far 0 97 0 - 8.0-33.0 QG GLU 125 - H GLN 107 far 0 85 0 - 9.2-16.6 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 9 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 4.9-6.1 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.2-7.1 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.5-8.1 HG LEU 93 + H GLN 107 far 0 81 0 - 5.7-12.2 HG LEU 93 + H GLN 407 far 0 81 0 - 5.9-17.3 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.6-10.7 HB3 PRO 126 + H GLN 407 far 0 99 0 - 9.3-32.2 HB3 PRO 98 + H GLN 407 far 0 95 0 - 9.9-25.7 HB2 PRO 109 + H GLN 407 far 0 92 0 - 10.0-18.0 Violated in 20 structures by 1.71 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.21 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.63: QQG VAL 104 + H GLN 107 OK 63 68 95 98 3.3-4.3 2.3/528=65, 3.5/509=43, 5.6/490=34, 3600/6.2=30...(12) QD2 LEU 118 - H GLN 107 far 2 89 3 - 3.4-6.5 QD1 LEU 122 - H GLN 107 far 2 60 3 - 4.2-8.8 QD2 LEU 118 - H GLN 407 far 0 89 0 - 6.1-17.6 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.3-10.3 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.0-11.2 QQG VAL 104 - H GLN 407 far 0 68 0 - 9.6-11.8 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 2.2-3.5 2.3=100 HG3 GLN 59 - HE21 GLN 407 far 0 89 0 - 9.6-19.7 Violated in 0 structures by 0.00 A. Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 125 + HE21 GLN 107 far 0 68 0 - 6.0-13.4 HB2 PRO 126 + HE21 GLN 407 far 0 87 0 - 8.5-30.4 QG GLU 125 + HE21 GLN 407 far 0 68 0 - 8.7-25.0 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 8.8-11.8 HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 8.9-18.4 Violated in 20 structures by 4.21 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 5.00 A increased from 4.21 A): 2 out of 10 assignments used, quality = 0.71: HB2 ARG 103 + HE21 GLN 107 OK 56 83 88 78 3.0-6.0 6.2/489=40, 3.0/507=36, 1243/1.7=27, 5.2/3584=20 HB VAL 104 + HE21 GLN 107 OK 34 97 35 100 4.1-6.5 3.0/489=78, ~488=56, ~3571=46, 1243/1.7=44...(11) HG LEU 93 - HE21 GLN 107 far 0 81 0 - 6.1-15.4 HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 6.3-8.7 HB3 PRO 98 - HE21 GLN 407 far 0 95 0 - 6.6-26.6 HG LEU 93 - HE21 GLN 407 far 0 81 0 - 6.7-20.1 HB3 GLN 101 - HE21 GLN 407 far 0 71 0 - 7.4-22.7 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 7.7-10.8 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.1-11.0 HB3 PRO 126 - HE21 GLN 407 far 0 99 0 - 9.2-29.5 Violated in 0 structures by 0.00 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 118 + HE21 GLN 107 OK 90 97 93 100 2.3-4.7 3586/489=53, ~3914=50, ~3936=50, ~3934=48...(11) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.5-8.7 QB ALA 102 - HE21 GLN 407 far 0 97 0 - 7.1-20.6 Violated in 3 structures by 0.05 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 0 out of 10 assignments used, quality = 0.00: QD1 LEU 122 + HE21 GLN 107 poor 18 60 30 - 1.8-6.4 QD2 LEU 118 + HE21 GLN 107 far 11 89 13 - 2.9-5.9 QQG VAL 104 + HE21 GLN 107 far 7 68 10 - 3.0-5.5 QG2 ILE 100 + HE21 GLN 107 far 0 100 0 - 5.3-8.8 QD1 ILE 100 + HE21 GLN 107 far 0 87 0 - 7.5-10.0 QQG VAL 104 + HE21 GLN 407 far 0 68 0 - 7.9-13.5 HB3 LEU 96 + HE21 GLN 407 far 0 78 0 - 9.4-18.9 HB3 LEU 96 + HE21 GLN 107 far 0 78 0 - 9.5-13.7 QD1 ILE 100 + HE21 GLN 407 far 0 87 0 - 9.9-14.3 QD2 LEU 118 + HE21 GLN 407 far 0 89 0 - 10.0-16.5 Violated in 7 structures by 0.11 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 0 68 0 - 7.0-13.8 QG GLU 125 + HE22 GLN 407 far 0 68 0 - 8.8-24.9 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 9.3-11.9 HB2 PRO 126 + HE22 GLN 407 far 0 87 0 - 9.4-30.2 Violated in 20 structures by 4.60 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 2.1-2.7 2.3=100 HG2 GLU 113 - HE22 GLN 407 far 0 96 0 - 7.0-22.3 HG3 GLN 59 - HE22 GLN 407 far 0 100 0 - 9.0-19.7 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 5.41 A increased from 4.55 A): 2 out of 9 assignments used, quality = 0.94: HB VAL 104 + HE22 GLN 107 OK 88 97 90 100 3.9-5.6 3.0/488=85, ~489=64, 4.4/512=54, ~3588=49...(10) HB2 ARG 103 + HE22 GLN 107 OK 53 83 70 91 2.9-6.5 1238/1.7=56, 6.2/488=46, ~507=31, 7.6/512=29 HB2 PRO 109 - HE22 GLN 107 far 7 92 8 - 5.4-8.0 HG LEU 93 - HE22 GLN 407 far 2 81 3 - 5.4-19.0 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 5.8-14.1 HB3 GLN 101 - HE22 GLN 407 far 0 71 0 - 7.1-22.1 HB3 PRO 98 - HE22 GLN 407 far 0 95 0 - 7.2-25.9 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.1-11.3 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.0-10.9 Violated in 0 structures by 0.00 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 = 0.81: QD2 LEU 118 + HE22 GLN 107 OK 58 97 60 100 2.7-4.7 3914=67, 3934/2.3=64, 3933/3.8=53, 2.1/3919=49...(13) QD1 LEU 118 + HE22 GLN 107 OK 54 63 88 99 1.7-4.5 2.1/3914=59, 3936/2.3=45, ~3934=42, 3935/3.8=37...(13) QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.4-8.3 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 7.1-9.7 QD2 LEU 118 - HE22 GLN 407 far 0 97 0 - 8.7-16.2 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.1-13.0 HB3 LEU 96 - HE22 GLN 407 far 0 90 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 2.4-4.8 4.5=100 QG GLN 105 - H ARG 108 far 12 71 18 - 4.1-7.9 QG GLN 105 - H ARG 408 far 0 71 0 - 6.8-18.8 Violated in 0 structures by 0.00 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 125 + H ARG 408 far 0 68 0 - 8.3-27.6 HB2 PRO 126 + H ARG 408 far 0 87 0 - 9.3-32.6 Violated in 20 structures by 15.33 A. Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.50 A increased from 4.89 A): 1 out of 9 assignments used, quality = 0.70: HG2 PRO 109 + H ARG 108 OK 70 83 85 99 4.2-5.9 2.3/501=98, 6.7=54, 1254/7.8=16, 3931/1251=11 HB2 LEU 118 - H ARG 108 far 7 100 8 - 4.7-8.7 QB GLU 114 - H ARG 408 far 5 96 5 - 4.4-16.1 QB GLU 114 - H ARG 108 far 2 96 3 - 5.6-8.2 HB2 LEU 118 - H ARG 408 far 0 100 0 - 8.3-20.6 QG GLU 90 - H ARG 408 far 0 93 0 - 8.5-20.3 QG GLU 90 - H ARG 108 far 0 93 0 - 8.5-17.4 QB GLN 59 - H ARG 408 far 0 90 0 - 9.6-19.6 HB2 PRO 112 - H ARG 408 far 0 63 0 - 9.6-17.8 Violated in 5 structures by 0.04 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 7 assignments used, quality = 0.00: HB3 GLU 113 + H ARG 408 far 5 100 5 - 4.0-22.3 HG LEU 118 + H ARG 108 far 0 93 0 - 4.2-8.5 HB2 LEU 93 + H ARG 408 far 0 97 0 - 6.4-18.1 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.4-11.5 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.1-13.8 HG LEU 122 + H ARG 108 far 0 93 0 - 8.1-14.7 HG LEU 118 + H ARG 408 far 0 93 0 - 9.2-18.5 Violated in 20 structures by 2.09 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.3-3.8 3.9=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.5-5.8 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 9.9-13.7 Violated in 20 structures by 8.15 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 5.14 A increased from 4.84 A): 2 out of 7 assignments used, quality = 0.81: QD1 LEU 118 + H ARG 108 OK 70 81 88 100 2.6-5.6 3675/3706=69, 3935/4.0=66, 3670/4.8=65, 3936/4.5=54...(13) QD2 LEU 118 + H ARG 108 OK 34 100 35 99 3.5-6.7 3933/4.0=76, 3934/4.5=64, 3939/501=58, 3914/7.3=31...(8) QD1 LEU 93 - H ARG 408 far 2 73 3 - 4.0-13.0 QD1 LEU 93 - H ARG 108 far 2 73 3 - 5.1-9.6 QD2 LEU 118 - H ARG 408 far 0 100 0 - 5.9-16.7 QD1 LEU 118 - H ARG 408 far 0 81 0 - 7.9-14.9 QG2 ILE 100 - H ARG 108 far 0 97 0 - 9.2-12.2 Violated in 2 structures by 0.02 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.35 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.87: HG2 GLU 114 + H GLY 110 OK 87 95 93 100 3.4-5.6 3868/537=74, 3867/3.6=70, 4.9/540=49, 2.5/3861=46...(9) QG GLN 105 - H GLY 110 far 2 76 3 - 5.0-8.5 HG2 GLU 114 - H GLY 410 far 0 95 0 - 5.6-15.4 QG GLN 105 - H GLY 410 far 0 76 0 - 7.3-16.8 Violated in 1 structures by 0.02 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 1 out of 7 assignments used, quality = 0.26: HG3 GLU 113 + H GLY 410 OK 26 89 50 58 1.1-16.3 3.0/1255=25, 3820=21, 4.9/539=12, 1.8/3818=11 HG3 GLU 114 - H GLY 110 far 11 60 18 - 4.1-6.1 HG3 GLU 114 - H GLY 410 far 2 60 3 - 4.4-14.8 HB2 LEU 89 - H GLY 110 far 0 71 0 - 6.6-10.0 HG3 GLU 113 - H GLY 110 far 0 89 0 - 7.1-11.4 HB2 LEU 89 - H GLY 410 far 0 71 0 - 7.6-12.6 HB VAL 119 - H GLY 110 far 0 60 0 - 9.2-13.1 Violated in 13 structures by 6.79 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 2 out of 15 assignments used, quality = 0.93: HG2 PRO 109 + H GLY 110 OK 80 99 100 80 1.7-3.3 1.8/1256=47, 5.0=41, 7.5/537=13, 1247/7.8=9...(8) QB GLU 114 + H GLY 110 OK 63 100 65 97 3.0-4.7 3857/537=53, 3856/3.6=43, 2.5/1252=34, 3861=33...(14) QB GLU 114 - H GLY 410 far 2 100 3 - 3.3-12.8 QG GLU 90 - H GLY 410 far 0 63 0 - 4.1-15.0 HB2 PRO 112 - H GLY 410 far 0 93 0 - 5.1-12.0 QG GLU 90 - H GLY 110 far 0 63 0 - 6.3-12.3 HB2 LEU 118 - H GLY 110 far 0 98 0 - 6.6-9.6 QB GLN 105 - H GLY 110 far 0 89 0 - 6.8-9.8 HB2 PRO 112 - H GLY 110 far 0 93 0 - 7.7-8.9 QB GLN 59 - H GLY 410 far 0 100 0 - 8.4-16.0 QB GLU 85 - H GLY 410 far 0 97 0 - 8.7-14.3 QB GLU 85 - H GLY 110 far 0 97 0 - 8.9-13.1 HB2 LEU 118 - H GLY 410 far 0 98 0 - 9.0-16.7 QB GLN 105 - H GLY 410 far 0 89 0 - 9.4-17.6 HG2 PRO 109 - H GLY 410 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.77: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.4-2.7 4.0=100 HB3 GLU 113 + H GLY 410 OK 34 100 48 72 1.8-16.6 3.0/1253=51, 3827=22, 4.2/539=10, 1.8/3829=9...(6) HB2 LEU 93 - H GLY 410 far 7 89 8 - 3.1-14.1 HB2 LEU 93 - H GLY 110 far 0 89 0 - 5.5-10.0 HG LEU 118 - H GLY 110 far 0 81 0 - 5.5-8.0 HB3 PRO 112 - H GLY 410 far 0 100 0 - 6.6-11.0 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.5-8.5 HB3 PRO 109 - H GLY 410 far 0 65 0 - 8.1-12.6 HB3 GLU 113 - H GLY 110 far 0 100 0 - 8.4-10.2 HG LEU 118 - H GLY 410 far 0 81 0 - 9.4-16.0 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 5 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=54, 1682/1692=16...(9) HB2 ARG 108 - H GLY 110 far 0 99 0 - 5.0-7.5 HG3 PRO 109 - H GLY 410 far 0 81 0 - 8.4-12.3 HB2 LEU 62 - H GLY 410 far 0 89 0 - 9.2-14.6 QB ARG 48 - H GLY 410 far 0 95 0 - 9.3-21.1 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): 4 out of 9 assignments used, quality = 0.85: QD1 LEU 118 + H GLY 110 OK 60 81 75 100 4.1-6.5 3685/4.0=85, 3924/3.6=62, 3675/5.6=62, 3670/5.6=62...(11) QD1 LEU 93 + H GLY 410 OK 30 73 45 92 2.4-10.1 1265/537=79, 3879/3871=27, 3876/3866=19, 3270/5.0=13...(9) QD1 LEU 93 + H GLY 110 OK 30 73 58 71 2.7-6.9 3275/5.6=43, 3270/5.0=40, 3299/540=13, 3252/1692=2 QD2 LEU 118 + H GLY 110 OK 20 100 23 90 4.0-6.5 3939/5.6=49, 3689/4.0=45, 3917/540=31, 3880/3861=19...(7) QG1 VAL 88 - H GLY 410 far 0 100 0 - 7.0-11.9 QD2 LEU 118 - H GLY 410 far 0 100 0 - 7.6-13.9 QG1 VAL 88 - H GLY 110 far 0 100 0 - 8.2-10.9 QD1 LEU 118 - H GLY 410 far 0 81 0 - 8.7-11.6 QD2 LEU 86 - H GLY 410 far 0 81 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.33: QD1 LEU 89 + H GLY 110 OK 33 99 35 96 4.3-6.3 3715/2.9=57, 3713/2.9=55, 3194/537=54, 3737/559=47...(6) QD2 LEU 93 - H GLY 110 far 17 97 18 - 3.3-6.6 QD2 LEU 93 - H GLY 410 far 2 97 3 - 3.5-11.9 QD1 LEU 89 - H GLY 410 far 0 99 0 - 5.7-10.3 Violated in 14 structures by 0.80 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.92: HG2 GLU 114 + H SER 111 OK 92 100 93 100 2.0-4.1 3868=76, 2.5/3857=75, 1.8/3863=61, 3869/563=42...(9) QG GLN 105 - H SER 411 far 0 98 0 - 6.6-17.1 QG GLN 105 - H SER 111 far 0 98 0 - 7.1-10.6 HG2 GLU 114 - H SER 411 far 0 100 0 - 7.4-13.2 HG2 GLU 85 - H SER 411 far 0 100 0 - 9.1-16.5 Violated in 0 structures by 0.00 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 = 0.92: QB GLU 114 + H SER 111 OK 90 100 90 100 1.8-4.0 3857=92, 2.5/1259=52, 2.5/3863=41, 3.4/563=40...(14) HG2 PRO 109 + H SER 111 OK 22 99 23 96 2.8-5.3 2.3/1261=61, 1.8/1262=45, 2.3/3702=39, 3.8/553=35...(10) HB2 PRO 112 - H SER 411 far 2 93 3 - 3.7-10.6 QG GLU 90 - H SER 411 far 0 63 0 - 4.5-13.8 QB GLU 114 - H SER 411 far 0 100 0 - 5.1-10.7 HB2 PRO 112 - H SER 111 far 0 93 0 - 6.4-7.3 HB2 LEU 118 - H SER 111 far 0 98 0 - 6.8-10.1 QB GLU 85 - H SER 411 far 0 97 0 - 6.9-13.4 QG GLU 90 - H SER 111 far 0 63 0 - 7.6-12.2 QB GLN 59 - H SER 411 far 0 100 0 - 7.6-15.4 HG2 PRO 109 - H SER 411 far 0 99 0 - 8.0-12.9 QB GLU 85 - H SER 111 far 0 97 0 - 8.4-11.9 QB GLN 105 - H SER 111 far 0 89 0 - 8.7-11.7 QB GLN 105 - H SER 411 far 0 89 0 - 8.7-18.0 QB GLN 59 - H SER 111 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.99: HB3 PRO 109 + H SER 111 OK 99 100 100 99 2.2-2.7 4.0/537=53, 2.3/553=51, 3700=47, 2.3/1262=47...(11) HB3 PRO 112 - H SER 411 far 0 78 0 - 5.1-10.0 HB3 PRO 112 - H SER 111 far 0 78 0 - 6.1-6.9 HB3 PRO 109 - H SER 411 far 0 100 0 - 8.3-11.1 QB ARG 66 - H SER 411 far 0 71 0 - 9.7-15.2 HG LEU 96 - H SER 411 far 0 96 0 - 10.0-18.7 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 8 assignments used, quality = 0.77: HG3 PRO 109 + H SER 111 OK 77 81 95 100 2.7-4.6 2.3/1261=90, 2.3/3702=70, 1256/537=62, 3.8/553=59...(10) HG3 PRO 109 - H SER 411 far 0 81 0 - 6.8-12.6 HB2 ARG 108 - H SER 111 far 0 99 0 - 7.1-9.3 HB2 LEU 62 - H SER 411 far 0 89 0 - 8.1-14.2 HB2 LEU 86 - H SER 411 far 0 100 0 - 9.0-12.2 HB2 LEU 62 - H SER 111 far 0 89 0 - 9.4-12.8 HB2 LEU 86 - H SER 111 far 0 100 0 - 9.4-12.1 HB2 ARG 108 - H SER 411 far 0 99 0 - 9.8-18.6 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 = 0.79: QB ALA 115 + H SER 111 OK 79 90 88 100 3.6-5.0 1284/542=74, 3686/1261=63, 5.0/3857=59, 5.7/563=45...(15) QB ALA 115 - H SER 411 far 0 90 0 - 5.7-10.0 HG LEU 62 - H SER 411 far 0 63 0 - 6.5-13.6 HG LEU 62 - H SER 111 far 0 63 0 - 7.7-12.4 Violated in 6 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 far 4 81 5 - 3.7-5.5 QD2 LEU 93 + H SER 411 far 2 100 3 - 3.7-12.9 QD1 LEU 89 + H SER 411 far 0 81 0 - 4.2-8.6 QD2 LEU 93 + H SER 111 far 0 100 0 - 4.7-8.2 Violated in 19 structures by 0.42 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 1 out of 10 assignments used, quality = 0.36: QD1 LEU 93 + H SER 411 OK 36 89 45 89 1.8-10.7 3879/3868=53, 3876/3863=49, 3299/566=23, 3279/5.9=16...(9) QD1 LEU 93 - H SER 111 poor 18 89 20 - 3.8-8.4 QD2 LEU 118 - H SER 111 far 2 100 3 - 4.6-7.0 QD1 LEU 118 - H SER 111 far 2 93 3 - 4.5-7.0 QG1 VAL 88 - H SER 411 far 0 97 0 - 6.2-11.2 QG1 VAL 88 - H SER 111 far 0 97 0 - 6.9-10.1 QD1 LEU 118 - H SER 411 far 0 93 0 - 8.7-12.0 QD2 LEU 86 - H SER 411 far 0 63 0 - 9.1-11.5 QD2 LEU 118 - H SER 411 far 0 100 0 - 9.3-12.3 QD2 LEU 86 - H SER 111 far 0 63 0 - 9.6-12.5 Violated in 8 structures by 1.86 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 4.05 A increased from 3.81 A): 1 out of 8 assignments used, quality = 0.90: HG2 GLU 113 + H GLU 113 OK 90 92 98 100 2.2-4.1 3.0/1268=75, 1.8/1267=69, 3818=68, 1429/2.9=61...(21) HG2 GLU 113 - H GLU 413 far 5 92 5 - 3.4-11.6 HG2 GLN 59 - H GLU 413 far 2 78 3 - 3.7-14.5 HG2 GLN 59 - H GLU 113 far 0 78 0 - 5.6-11.9 QB GLU 90 - H GLU 413 far 0 98 0 - 7.2-11.5 HG3 GLN 64 - H GLU 413 far 0 100 0 - 8.2-19.6 QB GLU 90 - H GLU 113 far 0 98 0 - 9.2-11.6 HB3 CYS 69 - H GLU 413 far 0 63 0 - 9.9-17.0 Violated in 2 structures by 0.01 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.31 A increased from 3.63 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 1.7-4.3 1.8/1266=83, 3.0/1268=82, 491/2.9=75, 3820=74...(19) HG3 GLU 113 - H GLU 413 far 5 100 5 - 3.1-12.4 HG3 GLU 81 - H GLU 413 far 0 99 0 - 8.4-19.6 Violated in 1 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.62: HB2 GLU 113 + H GLU 113 OK 62 65 98 98 2.1-3.1 4.0=49, 3.0/1266=36, 1.8/3827=35, 3.0/1267=33...(19) HB2 GLU 113 - H GLU 413 far 0 65 0 - 5.4-10.9 HG3 GLN 101 - H GLU 413 far 0 98 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.90 A increased from 3.12 A): 2 out of 12 assignments used, quality = 0.96: HB3 GLU 113 + H GLU 113 OK 93 96 98 100 3.1-3.9 4.0=91, 1.8/1268=91, 3.0/1266=56, 3.0/1267=51...(23) HB3 PRO 112 + H GLU 113 OK 42 100 43 100 3.4-4.7 3.7=100 HB2 LEU 93 - H GLU 413 far 6 73 8 - 3.6-12.7 HB3 PRO 109 - H GLU 113 far 0 83 0 - 4.4-6.9 HB3 PRO 109 - H GLU 413 far 0 83 0 - 4.5-13.4 HB3 PRO 112 - H GLU 413 far 0 100 0 - 4.8-7.8 HB3 GLU 113 - H GLU 413 far 0 96 0 - 5.8-11.5 QB ALA 61 - H GLU 413 far 0 95 0 - 6.8-12.6 HG LEU 118 - H GLU 113 far 0 63 0 - 6.9-10.2 QB ALA 61 - H GLU 113 far 0 95 0 - 7.6-11.1 HG LEU 118 - H GLU 413 far 0 63 0 - 7.7-16.3 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.8-11.7 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): 3 out of 6 assignments used, quality = 0.90: QB ALA 115 + H GLU 113 OK 72 97 75 100 3.9-5.7 2.9/543=74, 982/544=66, 5.7/535=63, 4.6/1271=55...(18) QB ALA 115 + H GLU 413 OK 47 97 50 98 2.8-10.7 1681/1272=65, 3840/5.1=55, ~567=55, 1692=22...(13) HG LEU 62 + H GLU 413 OK 32 100 33 99 2.3-10.7 ~8156=64, ~3836=63, 2.1/1275=52, 2.1/1274=30...(12) HG LEU 62 - H GLU 113 poor 20 100 20 - 3.0-9.1 HB3 LEU 93 - H GLU 413 poor 16 71 43 53 3.8-14.4 ~3845=52 HB3 LEU 93 - H GLU 113 far 0 71 0 - 8.7-11.6 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 = 0.68: QB ALA 116 + H GLU 113 OK 68 97 70 100 4.2-6.1 1663=97, 3842/2.9=92, 2.9/544=71, 3838/1266=55...(15) QB ALA 116 - H GLU 413 far 0 97 0 - 6.4-8.8 HG3 GLN 91 - H GLU 113 far 0 81 0 - 8.5-14.1 HG3 GLN 91 - H GLU 413 far 0 81 0 - 8.9-15.3 QG2 THR 56 - H GLU 413 far 0 71 0 - 9.5-16.3 Violated in 13 structures by 0.17 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 - H GLU 413 poor 6 100 23 29 3.9-12.7 1681/1270=14, 3882/3875=10, 1278/535=6 QQG VAL 104 - H GLU 113 far 0 100 0 - 7.0-8.3 QD2 LEU 86 - H GLU 413 far 0 95 0 - 7.6-11.2 QD2 LEU 86 - H GLU 113 far 0 95 0 - 9.2-12.3 QD1 LEU 122 - H GLU 413 far 0 99 0 - 9.5-18.7 Violated in 11 structures by 0.90 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 413 far 2 93 3 - 5.1-10.2 QD1 LEU 65 + H GLU 113 far 0 93 0 - 6.0-9.7 QD1 LEU 87 + H GLU 413 far 0 63 0 - 8.4-13.7 Violated in 20 structures by 2.46 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 = 0.88: QD1 LEU 62 + H GLU 113 OK 77 100 78 100 2.7-5.9 3835/1267=66, 2307=54, 3837/2.9=51, 3792/3.7=43...(15) QD1 LEU 62 + H GLU 413 OK 47 100 48 100 2.8-8.0 ~8156=65, ~3836=64, 2.1/1275=53, 8310/7.7=33...(22) Violated in 4 structures by 0.05 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.53: QD2 LEU 62 + H GLU 413 OK 37 98 38 100 3.2-8.0 8156/3.0=78, 3834/5.1=44, 2316=41, 977/634=35...(22) QD2 LEU 62 + H GLU 113 OK 26 98 28 97 3.3-6.5 3752/3.7=41, 2.1/1274=38, 3751/3.7=35, 3747/3814=29...(14) Violated in 13 structures by 0.29 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 4.06 A increased from 3.42 A): 1 out of 10 assignments used, quality = 0.68: HG2 GLU 114 + H GLU 114 OK 68 78 88 100 2.5-4.4 2.5/1277=88, 1.8/3864=82, 3869=68, 4.9/534=46...(11) QG GLN 105 - H GLU 414 far 10 96 10 - 3.6-17.2 HG2 GLU 114 - H GLU 414 far 0 78 0 - 6.5-12.4 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.4-13.0 QG GLN 107 - H GLU 114 far 0 68 0 - 7.7-10.5 QG GLN 107 - H GLU 414 far 0 68 0 - 8.0-17.4 HB2 PRO 58 - H GLU 414 far 0 85 0 - 8.5-12.7 QG GLN 105 - H GLU 114 far 0 96 0 - 9.0-12.0 HG2 GLU 85 - H GLU 414 far 0 78 0 - 9.3-16.7 HG2 GLU 60 - H GLU 414 far 0 99 0 - 9.5-19.6 Violated in 1 structures by 0.02 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 96 2.0-2.9 3.4=64, 2.5/3864=37, 3859/534=33, 2.5/1276=33...(13) HG2 PRO 109 - H GLU 414 far 0 99 0 - 3.5-14.4 HB2 PRO 112 - H GLU 414 far 0 100 0 - 4.0-10.2 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.3-5.9 QB GLN 59 - H GLU 414 far 0 96 0 - 4.4-12.5 HG2 PRO 109 - H GLU 114 far 0 99 0 - 4.5-7.1 QB GLU 114 - H GLU 414 far 0 90 0 - 4.5-10.8 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.4-8.6 QB GLN 105 - H GLU 414 far 0 100 0 - 5.7-18.3 QB GLU 85 - H GLU 414 far 0 71 0 - 6.3-15.0 QB GLN 59 - H GLU 114 far 0 96 0 - 6.6-10.0 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.8-11.9 HB2 LEU 118 - H GLU 414 far 0 76 0 - 7.9-14.5 HB2 GLU 60 - H GLU 414 far 0 63 0 - 9.6-18.0 QB GLU 85 - H GLU 114 far 0 71 0 - 9.7-13.3 HB3 PRO 58 - H GLU 414 far 0 76 0 - 10.0-12.3 Violated in 2 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.50 A increased from 4.61 A): 1 out of 13 assignments used, quality = 0.65: QD2 LEU 118 + H GLU 114 OK 65 89 75 97 4.4-6.1 3882/3.0=66, 3917/534=52, 3937/6.3=44, 3880/3.4=43...(7) QQG VAL 104 - H GLU 414 poor 18 68 43 61 3.3-12.0 1272/536=46, 3882/3.0=20, 1681/1689=9 QG1 VAL 88 - H GLU 414 poor 15 98 23 70 4.4-9.7 3743/3803=34, 3777/7.5=24, 3796/6.8=16, 3794/6.8=15...(6) QQG VAL 104 - H GLU 114 far 0 68 0 - 5.6-7.5 QG1 VAL 88 - H GLU 114 far 0 98 0 - 6.1-9.3 QD2 LEU 118 - H GLU 414 far 0 89 0 - 7.3-12.6 HB3 LEU 96 - H GLU 414 far 0 78 0 - 8.1-17.4 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.1-13.4 QD1 LEU 122 - H GLU 414 far 0 60 0 - 9.3-17.7 QD1 ILE 100 - H GLU 414 far 0 87 0 - 9.6-14.3 QD2 LEU 86 - H GLU 414 far 0 99 0 - 9.7-12.6 HB3 LEU 96 - H GLU 114 far 0 78 0 - 9.9-13.3 QD1 ILE 100 - H GLU 114 far 0 87 0 - 10.0-11.7 Violated in 2 structures by 0.04 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + H GLU 114 poor 15 76 20 - 3.9-6.4 QD2 LEU 89 + H GLU 414 far 0 76 0 - 5.2-8.6 QD1 LEU 65 + H GLU 414 far 0 99 0 - 6.6-11.3 QD1 LEU 65 + H GLU 114 far 0 99 0 - 7.4-11.4 Violated in 20 structures by 0.71 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 0 out of 13 assignments used, quality = 0.00: HB3 GLU 113 + H GLU 114 far 10 100 10 - 2.4-4.5 HB2 LEU 93 + H GLU 414 far 2 89 3 - 3.2-14.5 HB3 PRO 109 + H GLU 114 far 0 65 0 - 3.5-5.5 HB3 GLU 113 + H GLU 414 far 0 100 0 - 4.0-13.3 HB3 PRO 109 + H GLU 414 far 0 65 0 - 4.3-12.4 HG LEU 118 + H GLU 114 far 0 81 0 - 4.8-7.6 HB3 PRO 112 + H GLU 114 far 0 100 0 - 5.0-6.5 HB3 PRO 112 + H GLU 414 far 0 100 0 - 5.3-9.2 HG LEU 118 + H GLU 414 far 0 81 0 - 7.8-14.7 QB ALA 61 + H GLU 414 far 0 83 0 - 8.0-13.0 HB2 LEU 93 + H GLU 114 far 0 89 0 - 8.0-11.6 QB ALA 61 + H GLU 114 far 0 83 0 - 8.5-12.4 HB3 GLU 81 + H GLU 414 far 0 68 0 - 9.1-19.3 Violated in 14 structures by 0.07 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 = 0.83: HG2 GLU 114 + H ALA 115 OK 83 92 90 100 3.9-5.4 4.9=96, 2.5/3859=93, 1.8/3865=81, 1276/534=79...(15) QG GLN 105 - H ALA 415 poor 16 100 23 72 4.4-15.8 ~1223=38, 1290/7.9=22, 3269/3293=19, 3599/3917=16 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.4-11.7 QG GLN 105 - H ALA 115 far 0 100 0 - 6.8-9.7 HB2 PRO 58 - H ALA 415 far 0 96 0 - 6.9-11.6 HG2 GLU 114 - H ALA 415 far 0 92 0 - 7.6-12.4 Violated in 3 structures by 0.04 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 14 assignments used, quality = 0.92: QB GLU 114 + H ALA 115 OK 89 98 93 98 1.9-3.3 3859=65, 1277/534=53, 2.5/3865=27, 5.0/1284=23...(15) HG2 PRO 109 + H ALA 115 OK 26 100 28 96 2.1-5.8 2.3/1283=43, 2.3/3704=33, ~1682=22, 1.8/3698=20...(19) HB2 PRO 112 - H ALA 415 far 0 99 0 - 3.4-11.6 QB GLN 59 - H ALA 415 far 0 100 0 - 3.6-12.8 HB2 LEU 118 - H ALA 115 far 0 90 0 - 3.8-7.0 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.7-7.0 HG2 PRO 109 - H ALA 415 far 0 100 0 - 4.9-12.3 QB GLU 114 - H ALA 415 far 0 98 0 - 5.0-9.5 QB GLN 105 - H ALA 415 far 0 97 0 - 5.9-16.7 QB GLN 59 - H ALA 115 far 0 100 0 - 6.9-10.3 HB2 LEU 118 - H ALA 415 far 0 90 0 - 7.8-13.7 QB GLN 105 - H ALA 115 far 0 97 0 - 7.8-10.7 QB GLU 85 - H ALA 415 far 0 87 0 - 8.3-15.9 HB2 GLU 60 - H ALA 415 far 0 81 0 - 9.6-17.4 Violated in 1 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.92 A increased from 3.48 A): 1 out of 11 assignments used, quality = 0.85: HB3 PRO 109 + H ALA 115 OK 85 95 90 100 2.1-4.0 3703=62, 1.8/3704=60, 3686/2.9=46, 2.3/3698=36...(20) HB3 GLU 113 - H ALA 415 poor 19 85 23 - 2.2-15.0 HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.7-6.7 HB3 PRO 112 - H ALA 415 far 0 98 0 - 5.1-10.8 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.2-7.0 HB3 PRO 109 - H ALA 415 far 0 95 0 - 5.9-10.9 HG LEU 96 - H ALA 415 far 0 71 0 - 6.4-15.9 HG LEU 96 - H ALA 115 far 0 71 0 - 7.2-12.2 QB ALA 61 - H ALA 415 far 0 99 0 - 8.2-12.1 QB ALA 61 - H ALA 115 far 0 99 0 - 8.7-12.0 HB3 ARG 103 - H ALA 115 far 0 89 0 - 8.8-12.5 Violated in 4 structures by 0.01 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 5 assignments used, quality = 0.88: QB ALA 115 + H ALA 115 OK 88 90 100 98 2.0-2.3 2.9=90, 3.6/565=30, 3686/1283=17, 5.0/3859=16...(14) QB ALA 115 - H ALA 415 far 2 90 3 - 2.3-8.6 HG LEU 62 - H ALA 415 far 0 63 0 - 3.8-12.8 HG LEU 62 - H ALA 115 far 0 63 0 - 5.9-11.1 QB ALA 102 - H ALA 415 far 0 71 0 - 8.9-18.6 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 116 + H ALA 115 far 7 89 8 - 3.6-4.7 QB ALA 116 + H ALA 415 far 0 89 0 - 3.9-10.3 QG2 THR 56 + H ALA 415 far 0 85 0 - 9.3-15.7 HG3 GLN 91 + H ALA 415 far 0 92 0 - 9.8-17.0 Violated in 20 structures by 0.68 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.85 A increased from 4.08 A): 4 out of 11 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 2.6-4.8 3937/3.0=80, 3917=72, 2.1/3913=70, ~3942=59...(21) QD1 LEU 118 + H ALA 115 OK 66 81 83 100 2.1-5.7 3942/3.0=73, 2.1/3913=70, 3685/1283=68, 2.1/3917=56...(23) QD1 LEU 93 + H ALA 415 OK 37 73 50 100 1.0-9.8 2.1/3293=55, 3876/3865=55, 3287/3.6=51, 1265/542=49...(20) QD1 LEU 93 + H ALA 115 OK 22 73 43 72 2.9-7.3 3270/3698=26, 3299=26, 2.1/3293=21, ~3253=14...(8) QG1 VAL 88 - H ALA 415 far 0 100 0 - 5.6-10.8 QD1 LEU 118 - H ALA 415 far 0 81 0 - 5.7-11.5 HB3 LEU 96 - H ALA 415 far 0 98 0 - 6.9-15.5 QG1 VAL 88 - H ALA 115 far 0 100 0 - 7.1-9.7 QD2 LEU 118 - H ALA 415 far 0 100 0 - 7.3-11.3 HB3 LEU 96 - H ALA 115 far 0 98 0 - 8.2-11.9 QG2 ILE 100 - H ALA 115 far 0 97 0 - 8.8-11.2 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 4 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 115 far 0 76 0 - 3.9-6.7 QD2 LEU 89 + H ALA 415 far 0 76 0 - 5.9-10.1 QD1 LEU 65 + H ALA 415 far 0 99 0 - 7.5-11.3 QD1 LEU 65 + H ALA 115 far 0 99 0 - 7.9-10.9 Violated in 20 structures by 1.99 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.47: QD1 LEU 62 + H ALA 415 OK 47 100 48 100 2.1-9.4 8310=99, ~1678=48, ~1678=47, 3837/567=33...(17) QD1 LEU 62 - H ALA 115 far 12 100 13 - 3.6-7.5 Violated in 15 structures by 2.03 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 + H ALA 117 far 11 73 15 - 4.0-6.7 QB TYR 52 + H ALA 417 far 0 100 0 - 9.4-12.6 QB TYR 52 + H ALA 117 far 0 100 0 - 9.9-13.2 Violated in 17 structures by 0.82 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 0 out of 10 assignments used, quality = 0.00: QG GLN 105 - H ALA 417 lone 8 100 50 17 2.9-18.5 3599/6.8=13, 3269/3292=4 HG2 GLN 101 - H ALA 417 far 6 73 8 - 4.6-19.5 HG2 GLU 60 - H ALA 417 far 0 99 0 - 5.5-17.4 HB2 PRO 58 - H ALA 417 far 0 100 0 - 5.8-9.5 HB2 PRO 58 - H ALA 117 far 0 100 0 - 5.8-10.5 HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.6-7.8 QG GLN 105 - H ALA 117 far 0 100 0 - 9.0-11.1 HB2 PRO 98 - H ALA 417 far 0 100 0 - 9.4-24.0 HG2 GLN 101 - H ALA 117 far 0 73 0 - 9.4-13.1 HG2 GLU 60 - H ALA 117 far 0 99 0 - 9.6-15.2 Violated in 7 structures by 0.46 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 119 + H ALA 117 far 3 60 5 - 4.4-7.7 HG3 GLU 113 + H ALA 117 far 2 89 3 - 4.3-9.5 HG3 GLU 114 + H ALA 117 far 0 60 0 - 5.0-6.8 HG2 PRO 58 + H ALA 417 far 0 83 0 - 5.1-10.2 HG2 PRO 58 + H ALA 117 far 0 83 0 - 5.1-8.5 HB VAL 119 + H ALA 417 far 0 60 0 - 5.6-15.3 HG3 GLU 113 + H ALA 417 far 0 89 0 - 6.5-14.8 HB2 LEU 89 + H ALA 417 far 0 71 0 - 9.4-14.0 HB2 LEU 89 + H ALA 117 far 0 71 0 - 9.5-12.6 Violated in 18 structures by 0.68 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 1 out of 15 assignments used, quality = 0.29: HB2 LEU 118 + H ALA 117 OK 29 100 30 97 3.6-6.2 1303/574=67, 3.0/1293=46, 3.1/1297=39, 5.8/1695=34...(12) QB GLN 59 - H ALA 417 poor 13 90 23 62 1.7-11.2 8137/1659=45, 2211/631=12, 8118/3.6=10, 2213=6...(6) QB GLN 59 - H ALA 117 far 7 90 8 - 3.9-8.8 QB GLU 114 - H ALA 117 far 0 96 0 - 4.5-5.8 HG2 PRO 109 - H ALA 417 far 0 83 0 - 4.5-15.8 HG2 PRO 109 - H ALA 117 far 0 83 0 - 5.5-8.8 HB2 GLU 60 - H ALA 417 far 0 100 0 - 5.7-16.6 HB2 LEU 118 - H ALA 417 far 0 100 0 - 6.4-14.3 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.4-9.5 HB2 PRO 112 - H ALA 417 far 0 63 0 - 6.7-12.3 QB GLU 114 - H ALA 417 far 0 96 0 - 7.3-12.2 HG3 PRO 97 - H ALA 417 far 0 68 0 - 8.5-18.2 HB3 GLN 64 - H ALA 417 far 0 92 0 - 8.7-19.5 QG GLU 53 - H ALA 417 far 0 65 0 - 9.3-17.1 HG3 PRO 97 - H ALA 117 far 0 68 0 - 9.3-13.5 Violated in 17 structures by 1.18 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.81 A increased from 4.28 A): 1 out of 15 assignments used, quality = 0.84: HG LEU 118 + H ALA 117 OK 84 99 85 100 3.1-6.0 3912/574=82, 2.1/1297=63, 3.0/1292=55, 528/6.4=37...(12) HB3 GLU 113 - H ALA 117 far 15 98 15 - 4.0-7.3 HB2 LEU 93 - H ALA 417 far 7 100 8 - 4.3-14.7 HB3 GLN 101 - H ALA 417 lone 2 76 50 5 3.5-20.2 3955/8.1=4 HB3 GLU 113 - H ALA 417 far 0 98 0 - 6.7-14.3 HB3 GLU 125 - H ALA 117 far 0 99 0 - 6.9-15.5 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.4-9.9 HB3 ARG 103 - H ALA 417 far 0 97 0 - 7.5-20.5 HG LEU 118 - H ALA 417 far 0 99 0 - 7.6-15.7 HB3 ARG 103 - H ALA 117 far 0 97 0 - 8.0-11.3 HB3 PRO 112 - H ALA 417 far 0 85 0 - 8.1-12.1 HB2 LEU 65 - H ALA 417 far 0 85 0 - 8.3-16.0 HG LEU 122 - H ALA 117 far 0 99 0 - 8.7-11.3 HB2 LEU 93 - H ALA 117 far 0 100 0 - 8.8-12.7 HB3 GLN 101 - H ALA 117 far 0 76 0 - 9.9-13.1 Violated in 3 structures by 0.19 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.31 A increased from 3.11 A): 1 out of 2 assignments used, quality = 0.95: QB ALA 116 + H ALA 117 OK 95 100 95 100 2.0-3.1 1659=94, 2.9/533=55, 2075/3.0=38, 4.5/1695=36...(13) QB ALA 116 - H ALA 417 far 0 100 0 - 4.1-8.3 Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.21: QB ALA 115 + H ALA 117 OK 21 100 23 94 3.6-4.8 982/533=62, 4.6/1294=39, 4.9/577=27, 6.2=22...(11) QB ALA 115 - H ALA 417 far 7 100 8 - 3.1-11.2 HG LEU 62 - H ALA 417 far 7 99 8 - 3.5-12.5 HG LEU 62 - H ALA 117 far 0 99 0 - 4.6-11.3 Violated in 20 structures by 0.59 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 2.1-2.5 1695=100, 1694/574=33, 4.5/1294=19, 1693/533=17...(8) QB ALA 63 - H ALA 417 far 4 71 5 - 2.2-14.3 HB2 LEU 96 - H ALA 417 far 0 83 0 - 4.7-16.6 QB ALA 117 - H ALA 417 far 0 100 0 - 7.0-10.5 QB ALA 63 - H ALA 117 far 0 71 0 - 7.5-12.6 HB2 LEU 96 - H ALA 117 far 0 83 0 - 8.5-11.0 QG ARG 108 - H ALA 417 far 0 100 0 - 8.7-19.8 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.67 A increased from 4.40 A): 2 out of 12 assignments used, quality = 0.93: QD2 LEU 118 + H ALA 117 OK 92 97 95 100 3.0-4.8 3916/574=79, 2.1/1293=70, 3.1/1292=51, 5.8/1695=47...(13) QD1 LEU 118 + H ALA 117 OK 22 63 35 99 2.2-5.6 2.1/1293=70, 4.8/574=61, 3.1/1292=51, 5.8/1695=47...(10) HB3 LEU 96 - H ALA 417 far 2 90 3 - 4.7-15.8 QD1 ILE 100 - H ALA 417 far 0 73 0 - 5.5-12.6 QD1 LEU 118 - H ALA 417 far 0 63 0 - 5.6-13.9 QG1 VAL 88 - H ALA 417 far 0 100 0 - 6.4-11.7 QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.7-8.5 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.1-9.2 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.9-11.2 QD2 LEU 118 - H ALA 417 far 0 97 0 - 8.1-12.8 HB3 LEU 96 - H ALA 117 far 0 90 0 - 8.1-10.5 QG2 ILE 100 - H ALA 417 far 0 100 0 - 8.2-14.1 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.12 A increased from 4.55 A): 1 out of 4 assignments used, quality = 0.59: QG1 VAL 119 + H ALA 117 OK 59 65 93 98 3.2-5.4 3883/3.6=50, 8239/574=49, 7.4/1296=33, 6.2/1297=33...(11) QG1 VAL 119 - H ALA 417 far 11 65 18 - 4.1-11.5 QG2 VAL 88 - H ALA 417 far 0 98 0 - 7.3-13.8 QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.6-13.1 Violated in 3 structures by 0.02 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.46: QD1 LEU 62 + H ALA 417 OK 29 100 35 83 2.0-9.2 8301/1659=30, 3885/3.6=26, 8310/7.9=26, 978/631=24...(9) QD1 LEU 62 + H ALA 117 OK 24 100 28 86 3.5-7.5 8301/1294=55, 978/533=33, 3837/575=26, 3885/3.6=19...(7) Violated in 15 structures by 0.42 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 22 assignments used, quality = 0.95: QB ARG 123 + H ARG 123 OK 93 96 100 98 2.0-2.7 3.4=63, 2.5/3565=33, 2.5/3563=27, 4.0/609=26...(16) HG LEU 122 + H ARG 123 OK 25 65 48 79 1.8-5.0 3.0/1884=24, 3.0/1881=23, 3988/593=20, 5.4=16...(12) HG LEU 118 - H LEU 118 poor 18 24 75 - 1.5-4.1 HB3 PRO 98 - H ARG 423 far 10 65 15 - 2.8-23.7 HB3 GLN 101 - H LEU 418 far 1 42 3 - 2.1-20.7 HB VAL 104 - H LEU 118 far 0 46 0 - 3.4-6.0 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.7-6.5 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.9-6.4 HB3 GLN 101 - H ARG 423 far 0 97 0 - 6.4-22.1 HB3 GLU 125 - H LEU 118 far 0 26 0 - 6.4-14.3 HG LEU 122 - H LEU 118 far 0 24 0 - 6.7-9.5 HB VAL 104 - H LEU 418 far 0 46 0 - 6.7-16.2 HB3 PRO 126 - H ARG 123 far 0 83 0 - 7.0-12.4 HB VAL 104 - H ARG 123 far 0 100 0 - 7.2-9.5 HB3 PRO 98 - H LEU 418 far 0 24 0 - 7.3-24.2 HG LEU 118 - H ARG 123 far 0 65 0 - 8.0-10.9 QB ARG 123 - H LEU 118 far 0 41 0 - 8.0-10.2 HB2 PRO 109 - H LEU 418 far 0 22 0 - 8.1-15.4 HG LEU 118 - H LEU 418 far 0 24 0 - 9.1-14.7 HB3 GLN 101 - H LEU 118 far 0 42 0 - 9.1-12.3 HB2 GLU 53 - H ARG 123 far 0 96 0 - 9.5-19.3 HB2 GLU 53 - H ARG 423 far 0 96 0 - 9.6-17.8 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.79 A increased from 3.19 A): 2 out of 17 assignments used, quality = 0.97: HG2 ARG 123 + H ARG 123 OK 92 100 93 100 1.8-3.8 3565=84, 2.5/1300=64, 1231/3.0=62, 1.8/3563=58...(16) HB2 LEU 122 + H ARG 123 OK 65 73 90 98 2.2-3.9 4.6=57, 1.8/1881=51, 4.0/593=50, 3.1/3992=25...(16) HB ILE 100 - H ARG 123 far 0 98 0 - 4.2-7.7 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.3-6.3 HG2 ARG 103 - H LEU 118 far 0 43 0 - 5.1-11.4 HG2 ARG 103 - H ARG 123 far 0 98 0 - 5.1-8.3 HB2 LEU 122 - H LEU 118 far 0 28 0 - 5.9-9.6 HB ILE 100 - H LEU 118 far 0 43 0 - 6.7-8.6 HB ILE 100 - H LEU 418 far 0 43 0 - 7.5-16.5 HG2 ARG 103 - H ARG 423 far 0 98 0 - 7.7-21.3 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.3-11.1 HG3 PRO 112 - H LEU 418 far 0 46 0 - 8.6-15.6 HG2 ARG 103 - H LEU 418 far 0 43 0 - 8.7-22.2 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.3-11.5 HB3 ARG 124 - H LEU 118 far 0 27 0 - 9.6-13.9 HB ILE 100 - H ARG 423 far 0 98 0 - 9.6-16.4 HB2 LEU 122 - H LEU 418 far 0 28 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 4.56 A increased from 3.65 A): 4 out of 20 assignments used, quality = 0.98: QD1 LEU 122 + H ARG 123 OK 76 99 78 100 3.5-5.4 5.1=72, 4014/4.6=67, 3995/603=67, 4013/4.6=63...(16) QD2 LEU 122 + H ARG 123 OK 74 98 75 100 2.1-5.1 564/3.6=74, 5.1=72, 3991/593=66, 3.1/1884=63...(15) QG2 ILE 100 + H ARG 123 OK 61 76 88 93 1.9-4.7 4039/3.4=76, 1675/593=40, 4021/3.0=26, 1340/609=11...(6) QQG VAL 104 + H LEU 118 OK 29 46 73 87 3.2-4.8 3593/4.0=68, 3595/4.0=23, 3578/3.0=18, 1681/1689=18...(6) QD1 ILE 100 - H ARG 123 poor 17 100 23 77 3.9-7.2 2729/612=54, ~4039=34, ~4021=13, 631/4044=9 QD1 LEU 122 - H LEU 118 far 1 44 3 - 4.5-8.5 QQG VAL 104 - H LEU 418 lone 0 46 45 1 3.7-12.2 QD2 LEU 122 - H LEU 118 far 0 43 0 - 5.5-9.9 QQG VAL 104 - H ARG 123 far 0 100 0 - 6.0-8.1 QD1 ILE 100 - H LEU 418 far 0 46 0 - 6.3-12.4 QD1 ILE 100 - H LEU 118 far 0 46 0 - 6.5-8.1 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.6-8.2 QD1 LEU 122 - H LEU 418 far 0 44 0 - 7.2-15.9 QD1 ILE 100 - H ARG 423 far 0 100 0 - 7.7-12.3 QD1 LEU 122 - H ARG 423 far 0 99 0 - 7.9-15.7 QG2 ILE 100 - H ARG 423 far 0 76 0 - 8.1-13.2 QG2 ILE 100 - H LEU 418 far 0 29 0 - 8.2-13.9 QQG VAL 104 - H ARG 423 far 0 100 0 - 8.3-13.5 QD2 LEU 122 - H ARG 423 far 0 98 0 - 8.7-16.5 QD2 LEU 122 - H LEU 418 far 0 43 0 - 9.2-17.0 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 25 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.1-3.4 4.0=62, 3.0/3912=48, 3.1/3916=48, 3.1/3921=39...(16) QB GLN 105 - H LEU 418 far 0 73 0 - 4.0-19.2 QB GLN 59 - H LEU 418 far 0 98 0 - 4.1-12.7 HG3 PRO 98 - H ARG 423 far 0 36 0 - 4.1-23.6 QB GLU 114 - H LEU 118 far 0 100 0 - 4.3-5.4 HG2 PRO 109 - H LEU 118 far 0 95 0 - 4.9-7.8 QB GLN 59 - H LEU 118 far 0 98 0 - 5.5-10.1 HG2 PRO 109 - H LEU 418 far 0 95 0 - 6.0-15.8 HB2 LEU 118 - H ARG 123 far 0 46 0 - 6.4-9.8 QB GLN 59 - H ARG 123 far 0 43 0 - 7.2-15.7 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.2-11.1 HB2 PRO 112 - H LEU 418 far 0 81 0 - 7.9-14.0 HB2 GLU 60 - H ARG 423 far 0 45 0 - 8.0-19.5 HB2 GLU 60 - H LEU 418 far 0 99 0 - 8.0-17.0 HB2 LEU 118 - H LEU 418 far 0 100 0 - 8.0-14.2 QB GLN 105 - H ARG 423 far 0 28 0 - 8.1-21.0 QB GLN 105 - H LEU 118 far 0 73 0 - 8.4-10.0 HG3 PRO 97 - H ARG 423 far 0 34 0 - 8.4-17.0 QB GLU 114 - H LEU 418 far 0 100 0 - 8.6-12.1 HG3 PRO 97 - H LEU 418 far 0 85 0 - 8.7-18.2 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.8-10.6 QB GLN 59 - H ARG 423 far 0 43 0 - 8.9-16.8 HG3 PRO 97 - H LEU 118 far 0 85 0 - 9.4-12.9 HB2 GLU 60 - H ARG 123 far 0 45 0 - 9.5-19.1 HG3 PRO 98 - H LEU 418 far 0 89 0 - 9.5-24.5 Violated in 1 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 9 assignments used, quality = 0.97: QB ALA 117 + H LEU 118 OK 97 100 98 100 2.2-3.2 1694=97, 1695/574=56, 5.8/1303=16, 5.8/3916=15...(13) HB2 LEU 96 - H LEU 418 far 0 65 0 - 5.0-17.0 QB ALA 117 - H LEU 418 far 0 100 0 - 5.8-12.0 QB ALA 117 - H ARG 123 far 0 46 0 - 7.6-9.5 QG ARG 108 - H LEU 418 far 0 97 0 - 8.7-19.8 QB ALA 117 - H ARG 423 far 0 46 0 - 8.7-17.4 HB2 LEU 96 - H LEU 118 far 0 65 0 - 9.0-10.7 HB2 LEU 96 - H ARG 423 far 0 24 0 - 9.3-18.2 QG ARG 108 - H LEU 118 far 0 97 0 - 9.7-10.9 Violated in 1 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 18 assignments used, quality = 0.99: QD2 LEU 118 + H LEU 118 OK 97 100 98 100 1.7-3.6 3916=99, 887/3.0=67, 2.1/3912=64, 3.1/1303=55...(14) QD1 LEU 118 + H LEU 118 OK 60 81 75 100 1.5-4.2 2.1/3916=68, 2.1/3912=64, 3.1/1303=55, 3921=51...(16) QG2 ILE 100 - H ARG 123 poor 19 42 45 - 1.9-4.7 QD1 LEU 93 - H LEU 418 far 7 73 10 - 3.1-12.7 QD1 LEU 93 - H LEU 118 far 0 73 0 - 5.2-10.5 HB3 LEU 96 - H LEU 418 far 0 98 0 - 5.3-15.8 QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.0-9.9 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.6-8.2 QD1 LEU 118 - H LEU 418 far 0 81 0 - 7.2-13.3 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.7-9.1 QG2 ILE 100 - H ARG 423 far 0 42 0 - 8.1-13.2 QG2 ILE 100 - H LEU 418 far 0 97 0 - 8.2-13.9 QG1 VAL 88 - H LEU 418 far 0 100 0 - 8.3-12.9 HB3 LEU 96 - H LEU 118 far 0 98 0 - 8.6-10.3 HB3 LEU 96 - H ARG 423 far 0 43 0 - 8.8-16.6 QD2 LEU 118 - H LEU 418 far 0 100 0 - 9.0-12.6 HB3 LEU 96 - H ARG 123 far 0 43 0 - 9.5-12.2 QG1 VAL 88 - H LEU 118 far 0 100 0 - 10.0-12.0 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: HB3 PHE 92 + H VAL 419 far 0 57 0 - 8.0-13.0 HB2 PHE 92 + H VAL 419 far 0 81 0 - 9.0-13.0 HB2 PHE 92 + H VAL 119 far 0 81 0 - 9.4-11.0 HB3 PHE 92 + H VAL 119 far 0 57 0 - 9.8-11.8 Violated in 20 structures by 3.36 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + H VAL 419 far 0 97 0 - 8.7-12.4 QB TYR 52 + H VAL 119 far 0 97 0 - 9.5-12.6 Violated in 20 structures by 5.14 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: QG GLN 107 + H VAL 119 far 0 92 0 - 5.0-7.8 HG3 GLN 59 + H VAL 419 far 0 100 0 - 5.0-13.9 HG2 GLU 113 + H VAL 419 far 0 96 0 - 6.0-17.2 HG3 GLN 59 + H VAL 119 far 0 100 0 - 6.5-12.3 HG2 GLU 113 + H VAL 119 far 0 96 0 - 8.2-12.8 Violated in 20 structures by 1.27 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.59 A increased from 3.19 A): 1 out of 10 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.1-3.6 3967=87, 2.1/1312=80, 2.1/3979=65, 4.3/599=41...(9) HG2 PRO 58 - H VAL 419 far 0 99 0 - 4.1-10.4 HG2 PRO 58 - H VAL 119 far 0 99 0 - 4.9-9.7 HG3 GLU 113 - H VAL 419 far 0 57 0 - 6.9-18.1 HB VAL 119 - H VAL 419 far 0 90 0 - 7.2-13.1 HG3 GLU 114 - H VAL 119 far 0 90 0 - 7.8-9.8 HG2 PRO 97 - H VAL 119 far 0 57 0 - 8.0-11.5 HG3 GLU 113 - H VAL 119 far 0 57 0 - 8.7-12.9 QG GLU 54 - H VAL 119 far 0 97 0 - 8.7-16.0 HG2 PRO 97 - H VAL 419 far 0 57 0 - 9.2-16.5 Violated in 2 structures by 0.00 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.54: HB2 LEU 118 + H VAL 119 OK 54 71 83 92 2.1-3.9 1.8/1311=50, 4.0/531=44, 4.6=41, 6.6/1312=13...(10) HB2 GLU 60 - H VAL 419 far 0 83 0 - 7.4-15.7 HB2 LEU 118 - H VAL 419 far 0 71 0 - 9.8-13.6 QG GLU 53 - H VAL 419 far 0 99 0 - 9.9-16.7 Violated in 5 structures by 0.09 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.16 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.70: HB3 LEU 118 + H VAL 119 OK 70 73 95 100 2.3-4.2 1.8/1310=93, 4.6=75, 4.0/531=65, 6.6/1312=24...(8) Violated in 2 structures by 0.00 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 1.3-3.0 3969=98, 2.1/1309=48, 2.1/3979=47, 3958/3.0=46...(12) QG1 VAL 119 - H VAL 419 far 0 99 0 - 5.9-10.3 Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 0 out of 11 assignments used, quality = 0.00: QD1 LEU 118 + H VAL 119 far 15 99 15 - 1.7-4.4 QD2 LEU 118 + H VAL 119 far 0 97 0 - 3.5-4.7 HB3 LEU 96 + H VAL 419 far 0 100 0 - 4.3-13.7 QG2 ILE 100 + H VAL 119 far 0 71 0 - 4.3-6.3 QD1 LEU 93 + H VAL 419 far 0 97 0 - 4.6-11.9 QD1 LEU 93 + H VAL 119 far 0 97 0 - 4.9-10.3 HB3 LEU 96 + H VAL 119 far 0 100 0 - 6.5-8.5 QD2 LEU 118 + H VAL 419 far 0 97 0 - 8.0-12.2 QD1 LEU 118 + H VAL 419 far 0 99 0 - 8.4-12.4 QG2 ILE 100 + H VAL 419 far 0 71 0 - 8.9-12.0 QG1 VAL 88 + H VAL 419 far 0 87 0 - 9.1-13.6 Violated in 11 structures by 0.13 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 = 0.77: QD1 LEU 96 + H VAL 119 OK 77 93 83 100 3.5-5.7 3319/1312=86, 3947/3.0=69, 2.1/1315=67, 1754/3979=65 QD1 LEU 96 - H VAL 419 poor 9 93 30 32 4.4-11.3 8140/8.1=15, 1754/3979=11, 8238/3969=9 Violated in 6 structures by 0.14 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 = 0.76: QD2 LEU 96 + H VAL 119 OK 76 99 78 100 3.8-6.0 3351=98, 3949/1312=95, 1753/3979=89, 2.1/1314=78...(6) QD2 LEU 96 - H VAL 419 far 2 99 3 - 5.5-11.2 Violated in 8 structures by 0.07 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: HB VAL 119 + H GLY 121 far 0 100 0 - 4.7-6.0 HG2 PRO 58 + H GLY 121 far 0 99 0 - 5.4-11.9 HG2 PRO 58 + H GLY 421 far 0 99 0 - 6.1-13.2 HB VAL 119 + H GLY 421 far 0 100 0 - 8.0-16.2 HG2 PRO 97 + H GLY 121 far 0 90 0 - 8.6-13.2 QG GLU 54 + H GLY 121 far 0 100 0 - 9.0-15.4 QG GLU 54 + H GLY 421 far 0 100 0 - 9.5-17.3 HG3 GLU 114 + H GLY 121 far 0 100 0 - 9.9-11.6 Violated in 20 structures by 1.13 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 5.37 A increased from 4.29 A): 1 out of 10 assignments used, quality = 0.95: HG LEU 122 + H GLY 121 OK 95 100 95 100 3.6-5.4 1324/592=95, 4003/2.5=77, 3.0/1319=73, 4002/621=54...(7) HB3 GLU 125 - H GLY 121 poor 20 100 20 - 3.4-9.6 HG LEU 118 - H GLY 121 far 10 100 10 - 4.8-6.8 HB3 ARG 103 - H GLY 121 far 9 87 10 - 4.0-8.1 HB3 GLN 101 - H GLY 421 lone 5 90 50 11 3.0-21.9 3955/6.9=10 HB3 ARG 103 - H GLY 421 far 0 87 0 - 7.9-20.6 HB3 GLU 113 - H GLY 121 far 0 90 0 - 8.7-13.5 HB2 LEU 93 - H GLY 421 far 0 100 0 - 9.3-19.2 HB3 GLU 113 - H GLY 421 far 0 90 0 - 9.5-20.5 HB3 GLN 101 - H GLY 121 far 0 90 0 - 9.9-12.8 Violated in 2 structures by 0.03 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.14 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.75: HB2 LEU 122 + H GLY 121 OK 75 89 85 100 4.5-5.3 1326/592=96, 1885=75, 3.0/1318=61, 1882/621=45...(10) HG LEU 96 - H GLY 421 far 0 98 0 - 6.6-17.6 HG LEU 96 - H GLY 121 far 0 98 0 - 7.9-10.6 Violated in 4 structures by 0.03 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.35 A increased from 4.75 A): 1 out of 4 assignments used, quality = 0.88: QB ALA 117 + H GLY 121 OK 88 100 90 98 4.1-5.6 4.5/619=72, 1490/1495=66, 7.4/621=33, 7.4/1321=30...(8) HB2 LEU 96 - H GLY 421 far 0 65 0 - 7.2-17.7 QB ALA 117 - H GLY 421 far 0 100 0 - 8.1-15.1 HB2 LEU 96 - H GLY 121 far 0 65 0 - 9.6-12.0 Violated in 2 structures by 0.02 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.39 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.70: QG1 VAL 119 + H GLY 121 OK 70 83 85 100 4.2-5.6 4.1/597=86, 3.2/621=76, 6.3=62, 6.0/619=53...(11) QG1 VAL 119 - H GLY 421 far 0 83 0 - 7.3-13.2 Violated in 6 structures by 0.06 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 0 out of 13 assignments used, quality = 0.00: QD1 LEU 122 + H GLY 121 far 8 78 10 - 3.7-5.9 QD2 LEU 122 + H GLY 121 far 4 76 5 - 3.1-6.3 QG2 ILE 100 + H GLY 121 far 2 98 3 - 4.0-6.3 QD2 LEU 118 + H GLY 121 far 0 73 0 - 4.3-5.9 QQG VAL 104 + H GLY 121 far 0 85 0 - 4.5-6.5 QD1 ILE 100 + H GLY 121 far 0 97 0 - 5.1-7.7 QQG VAL 104 + H GLY 421 far 0 85 0 - 5.3-14.0 QD1 ILE 100 + H GLY 421 far 0 97 0 - 6.3-12.3 HB3 LEU 96 + H GLY 421 far 0 60 0 - 6.4-16.2 QD1 LEU 122 + H GLY 421 far 0 78 0 - 7.8-16.1 QG2 ILE 100 + H GLY 421 far 0 98 0 - 8.2-14.0 HB3 LEU 96 + H GLY 121 far 0 60 0 - 9.3-11.7 QD2 LEU 122 + H GLY 421 far 0 76 0 - 9.5-17.7 Violated in 3 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 = 0.68: HB3 ASP 120 + H LEU 122 OK 68 95 73 100 4.7-5.8 3.0/614=87, 4.3/592=86, 1494/594=77, 1488/3978=50...(7) HB3 ASP 120 - H LEU 422 far 0 95 0 - 8.8-18.7 Violated in 14 structures by 0.12 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 3.06 A increased from 2.88 A): 1 out of 7 assignments used, quality = 0.88: HG LEU 122 + H LEU 122 OK 88 99 90 99 1.8-3.2 3.0/1326=51, 3988=51, 2.1/3995=39, 2.1/3991=38...(12) HB3 ARG 103 - H LEU 122 far 0 97 0 - 3.9-6.4 HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.6-7.9 HB3 GLN 101 - H LEU 422 far 0 76 0 - 5.4-22.1 HG LEU 118 - H LEU 122 far 0 99 0 - 5.6-8.6 HB3 ARG 103 - H LEU 422 far 0 97 0 - 9.5-20.2 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.6-11.6 Violated in 4 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 2.1-2.7 3986=44, 3.0/1324=43, 1.8/1327=42, 4014/3995=31...(13) HG LEU 96 - H LEU 422 far 0 98 0 - 7.7-17.6 HG LEU 96 - H LEU 122 far 0 98 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 4 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.4-3.7 1.8/1326=94, 4.0=85, 3.0/1324=71, 4013/3995=51...(14) HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.4-9.1 QB ALA 63 - H LEU 422 far 0 60 0 - 8.6-18.8 HG12 ILE 100 - H LEU 422 far 0 100 0 - 8.9-17.1 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 = 0.37: QG1 VAL 119 + H LEU 122 OK 37 100 38 100 5.0-5.9 3958/616=85, 2.1/3978=81, 4.1/594=72, 6.3/592=55...(7) QG1 VAL 119 - H LEU 422 far 0 100 0 - 9.4-12.7 Violated in 14 structures by 0.20 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.88 A increased from 3.10 A): 3 out of 10 assignments used, quality = 0.97: QD1 LEU 122 + H LEU 122 OK 89 99 90 100 1.9-4.1 2.1/1324=87, 3995=87, 4014/1326=81, 2.1/3991=64...(17) QD2 LEU 122 + H LEU 122 OK 61 98 63 100 1.7-4.2 2.1/1324=87, 3991=81, 3.1/1326=73, 564/2.9=67...(17) QG2 ILE 100 + H LEU 122 OK 22 76 43 69 2.6-5.3 1675=35, 4039/5.5=31, 3946/616=13, 1302/593=10...(6) QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.4-7.4 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.0-6.7 QQG VAL 104 - H LEU 422 far 0 100 0 - 7.5-13.5 QD1 ILE 100 - H LEU 422 far 0 100 0 - 7.9-12.3 QD1 LEU 122 - H LEU 422 far 0 99 0 - 8.7-15.6 QG2 ILE 100 - H LEU 422 far 0 76 0 - 8.8-13.5 QD2 LEU 122 - H LEU 422 far 0 98 0 - 10.0-17.0 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 - 9.6-22.1 Violated in 20 structures by 10.21 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 2.0-4.2 4.4=87, 2.5/1334=83, 6.9/589=21 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.6-7.7 QG GLU 99 - H GLU 125 far 0 78 0 - 7.5-12.5 QG GLU 99 - H GLU 425 far 0 78 0 - 8.6-20.3 QB GLN 107 - H GLU 125 far 0 89 0 - 9.6-14.1 Violated in 1 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.95: HB2 GLU 125 + H GLU 125 OK 95 100 95 100 2.8-4.0 3.9=100 QG PRO 126 - H GLU 125 far 0 100 0 - 4.3-6.2 QB GLU 99 - H GLU 125 far 0 87 0 - 6.2-13.6 HB2 GLN 101 - H GLU 425 far 0 99 0 - 7.8-25.9 QB GLU 99 - H GLU 425 far 0 87 0 - 8.1-21.5 Violated in 1 structures by 0.00 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.85: HB3 GLU 125 + H GLU 125 OK 85 99 100 86 2.1-3.2 3.9=64, 2.5/1332=43, 1337/589=29 HG LEU 122 - H GLU 125 far 0 99 0 - 5.4-9.4 HB3 ARG 103 - H GLU 125 far 0 97 0 - 7.8-12.8 HB3 GLN 101 - H GLU 425 far 0 76 0 - 8.0-26.5 HB3 ARG 103 - H GLU 425 far 0 97 0 - 9.4-24.7 Violated in 0 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.4 4.3=100 Violated in 0 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.45 A increased from 4.19 A): 1 out of 6 assignments used, quality = 0.69: HB3 ARG 124 + H GLU 125 OK 69 71 98 100 2.0-4.4 4.3=100 HB2 LEU 122 - H GLU 125 far 0 73 0 - 5.5-8.8 HG2 ARG 123 - H GLU 125 far 0 100 0 - 5.9-8.1 HG2 ARG 103 - H GLU 425 far 0 98 0 - 7.9-26.0 HB ILE 100 - H GLU 125 far 0 98 0 - 8.0-13.4 HG2 ARG 103 - H GLU 125 far 0 98 0 - 8.1-13.6 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.49 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.90: HB3 GLU 125 + H ARG 124 OK 90 99 100 91 3.4-4.5 1334/589=68, 6.6=31, 6.3/1339=31, 6.6/1338=30...(8) HG LEU 122 - H ARG 124 far 12 99 13 - 4.3-6.4 HB3 ARG 103 - H ARG 124 far 0 97 0 - 7.2-9.8 HB3 GLN 101 - H ARG 424 far 0 76 0 - 7.4-23.7 HG LEU 118 - H ARG 124 far 0 99 0 - 9.0-13.0 HB3 ARG 103 - H ARG 424 far 0 97 0 - 9.5-22.9 Violated in 2 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 6 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 95 96 100 99 2.4-3.7 4.0=82, 2.5/1339=55, 4.3/589=39, 4052/5.0=36...(11) HG2 ARG 123 - H ARG 124 far 2 97 3 - 3.3-5.3 HB ILE 100 - H ARG 124 far 0 100 0 - 6.3-10.5 HG2 ARG 103 - H ARG 124 far 0 78 0 - 7.6-11.1 HG2 ARG 103 - H ARG 424 far 0 78 0 - 7.7-23.6 HB3 GLU 53 - H ARG 424 far 0 83 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.20 A increased from 3.95 A): 1 out of 2 assignments used, quality = 0.81: QG ARG 124 + H ARG 124 OK 81 81 100 100 2.2-4.3 4.2=97, 2.5/1338=75, 573/3.0=62, 4.3/589=49...(11) QG ARG 124 - H ARG 424 far 0 81 0 - 9.9-21.3 Violated in 4 structures by 0.01 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.50 A increased from 5.10 A): 2 out of 10 assignments used, quality = 0.89: QD2 LEU 122 + H ARG 124 OK 85 98 88 99 3.4-5.8 5.1/609=70, 4021/3.6=50, 564/6.9=45, 3991/7.1=40...(11) QG2 ILE 100 + H ARG 124 OK 29 76 40 95 3.9-7.0 4039/4.0=85, 4021/3.6=30, 1675/7.1=28, 1302/609=18...(6) QD1 LEU 122 - H ARG 124 far 15 99 15 - 5.1-6.4 QD1 ILE 100 - H ARG 124 far 5 100 5 - 4.8-9.4 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.8-9.6 QD1 LEU 122 - H ARG 424 far 0 99 0 - 8.2-17.9 QQG VAL 104 - H ARG 424 far 0 100 0 - 8.3-15.1 QD1 ILE 100 - H ARG 424 far 0 100 0 - 8.7-13.4 QG2 ILE 100 - H ARG 424 far 0 76 0 - 9.1-14.5 QD2 LEU 122 - H ARG 424 far 0 98 0 - 9.7-18.5 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 = 0.66: QD2 LEU 73 + H TRP 72 OK 66 95 70 100 3.3-5.4 4.7/315=76, 2.1/1935=63, 5.0/291=62, 4.1/1853=57...(12) QD2 LEU 73 - H TRP 372 far 5 95 5 - 5.1-7.4 Violated in 12 structures by 0.19 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.50 A increased from 4.77 A): 1 out of 6 assignments used, quality = 0.77: QD2 LEU 93 + HE21 GLN 105 OK 77 90 85 100 2.6-5.9 1231/1.7=82, 3269/2.3=81, 2.1/3297=78, 3278/5.4=38...(6) QD2 LEU 93 - HE21 GLN 405 far 0 90 0 - 6.7-10.9 QD1 LEU 45 - HE21 GLN 105 far 0 99 0 - 7.4-21.8 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 8.4-12.9 QD1 LEU 45 - HE21 GLN 405 far 0 99 0 - 9.3-23.9 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 9.7-15.3 Violated in 8 structures by 0.08 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 2 out of 15 assignments used, quality = 0.83: HB3 GLU 53 + H GLU 54 OK 61 70 88 99 2.2-3.8 4.6=80, 3.0/721=75, 2095/4.6=26, 7.3/2192=21...(9) HB2 LEU 45 + H ARG 44 OK 58 83 73 96 3.8-4.5 685/124=63, 665/127=41, 6.9/710=24, 1583/6.8=22...(12) HB3 GLU 53 - H GLU 354 far 4 70 5 - 3.7-11.7 HB3 GLU 41 - H ARG 44 far 0 83 0 - 4.4-5.5 QB ARG 48 - H ARG 44 far 0 99 0 - 5.8-7.9 HG3 ARG 123 - H GLU 354 far 0 55 0 - 6.8-14.5 QB ARG 48 - H ARG 344 far 0 99 0 - 7.0-12.0 HB3 GLU 41 - H ARG 344 far 0 83 0 - 7.2-15.8 HB3 ARG 124 - H GLU 354 far 0 55 0 - 7.5-21.4 HG3 ARG 123 - H GLU 54 far 0 55 0 - 8.5-16.2 QB LEU 84 - H ARG 44 far 0 83 0 - 8.6-12.2 QB LEU 84 - H ARG 344 far 0 83 0 - 9.7-13.4 QE MET 83 - H ARG 44 far 0 100 0 - 9.8-12.3 HB3 ARG 74 - H ARG 44 far 0 78 0 - 9.9-13.6 HB2 LEU 45 - H ARG 344 far 0 83 0 - 9.9-16.8 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 15 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 1.7-3.8 2192=100, 101/3.0=73, 6.2/721=25, 2190/59=10...(6) HG3 GLU 67 - H ARG 344 far 5 97 5 - 3.9-7.1 HG2 PRO 97 - H GLU 354 far 5 63 8 - 3.6-9.2 QG GLU 54 - H GLU 354 far 2 82 3 - 3.0-8.8 HG2 PRO 97 - H GLU 54 far 2 63 3 - 4.0-10.1 HG3 GLU 67 - H ARG 44 far 0 97 0 - 6.1-9.9 HG2 PRO 58 - H GLU 354 far 0 81 0 - 6.1-13.8 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.2-7.2 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.7-9.6 HG3 GLU 76 - H ARG 44 far 0 85 0 - 7.7-14.0 HG2 PRO 58 - H GLU 54 far 0 81 0 - 7.9-12.3 HB VAL 119 - H GLU 354 far 0 81 0 - 8.4-15.4 HG2 PRO 40 - H ARG 344 far 0 100 0 - 8.4-15.6 HB VAL 119 - H GLU 54 far 0 81 0 - 9.4-15.7 HB2 GLN 64 - H ARG 344 far 0 87 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 1 out of 7 assignments used, quality = 0.64: QE PHE 47 + HE ARG 48 OK 64 71 93 98 2.4-4.1 2.2/1346=56, 1982/2.5=56, 1988/2.9=51, ~1981=42...(7) H GLU 67 - HE ARG 348 far 5 99 5 - 4.0-8.4 QE PHE 47 - HE ARG 348 far 4 71 5 - 3.5-10.8 HZ2 TRP 72 - HE ARG 48 far 2 60 3 - 4.0-10.2 HH2 TRP 72 - HE ARG 48 far 0 100 0 - 5.7-12.2 HZ2 TRP 72 - HE ARG 348 far 0 60 0 - 8.9-14.2 H GLU 67 - HE ARG 48 far 0 99 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.50 A increased from 4.82 A): 1 out of 5 assignments used, quality = 0.53: HZ PHE 47 + HE ARG 48 OK 53 83 65 98 4.0-5.8 2.2/1345=92, ~1982=55, ~1988=50 HZ PHE 47 - HE ARG 348 far 0 83 0 - 5.7-11.3 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 6.9-12.6 H LEU 86 - HE ARG 48 far 0 97 0 - 7.8-13.2 HD1 TRP 72 - HE ARG 348 far 0 76 0 - 8.4-16.6 Violated in 3 structures by 0.02 A. Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 48 - HE ARG 348 far 0 100 0 - 7.3-15.3 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 11 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.2 2.9=100 HG LEU 45 - HE ARG 48 far 7 95 8 - 3.6-7.1 QB ALA 95 - HE ARG 348 far 0 90 0 - 5.3-11.1 QB ALA 95 - HE ARG 48 far 0 90 0 - 5.3-10.8 QG ARG 46 - HE ARG 48 far 0 85 0 - 5.5-10.7 QG ARG 46 - HE ARG 348 far 0 85 0 - 6.6-15.0 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.9-10.7 QB ALA 43 - HE ARG 348 far 0 85 0 - 6.9-10.5 QG ARG 48 - HE ARG 348 far 0 97 0 - 7.0-13.9 HG LEU 45 - HE ARG 348 far 0 95 0 - 8.7-17.5 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 11 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.8-4.3 4.2=100 HB3 GLU 41 - HE ARG 48 far 9 87 10 - 4.6-9.0 HB2 LEU 45 - HE ARG 48 far 6 78 8 - 4.6-8.0 HG LEU 86 - HE ARG 48 far 0 63 0 - 5.6-13.9 QB ARG 48 - HE ARG 348 far 0 100 0 - 6.3-14.3 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 6.6-13.7 HG3 PRO 109 - HE ARG 348 far 0 60 0 - 7.8-21.9 HB2 LEU 45 - HE ARG 348 far 0 78 0 - 8.3-16.3 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 9.6-13.9 QB LEU 84 - HE ARG 48 far 0 78 0 - 9.7-13.5 HB2 LEU 86 - HE ARG 348 far 0 95 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 1.7-5.0 1185/2.5=93, 5.8=76, ~747=52, ~744=50...(7) HA ARG 48 - HE ARG 348 far 0 100 0 - 5.6-14.2 HA2 GLY 110 - HE ARG 348 far 0 93 0 - 9.2-23.3 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 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 3 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 6.5-9.8 HG LEU 68 - HA PRO 38 far 0 99 0 - 9.3-12.8 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 3 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 7.6-11.2 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 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 6 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 46 65 88 81 2.2-4.7 1629/1631=74, ~230=12, 695/740=10, ~227=6 HA ARG 44 - HA PRO 40 far 0 100 0 - 6.5-7.8 QB PRO 40 - HA PRO 340 far 0 100 0 - 7.7-14.6 HB3 TRP 72 - HA PRO 340 far 0 65 0 - 7.9-13.4 HA ARG 44 - HA PRO 340 far 0 100 0 - 9.0-14.7 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 7 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 76 - HA PRO 40 far 2 89 3 - 4.9-10.1 HG3 GLU 67 - HA PRO 340 far 0 95 0 - 6.6-11.1 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.5-8.4 HG3 GLU 76 - HA PRO 340 far 0 89 0 - 8.6-18.2 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 8.9-12.7 HG2 PRO 40 - HA PRO 340 far 0 100 0 - 9.1-17.9 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 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 40 - QB PRO 340 far 0 100 0 - 7.7-14.6 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 9 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 3.3-8.3 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 6.8-14.5 HG3 GLU 67 - QB PRO 340 far 0 95 0 - 6.9-9.5 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 8.6-14.9 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.6-9.2 HG2 PRO 40 - QB PRO 340 far 0 100 0 - 8.8-15.8 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.8-12.5 HB2 LEU 89 - QB PRO 40 far 0 100 0 - 9.8-17.7 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 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 - 8.5-14.1 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 7 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 HG LEU 68 - HA GLU 341 far 0 96 0 - 6.4-11.4 QG PRO 38 - HA GLU 41 far 0 99 0 - 7.3-8.6 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.5-8.5 HG LEU 68 - HA GLU 41 far 0 96 0 - 7.6-10.6 HB2 GLU 41 - HA GLU 341 far 0 100 0 - 9.8-17.9 QG PRO 38 - HA GLU 341 far 0 99 0 - 9.9-19.6 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 11 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 HG LEU 87 - HA GLU 41 far 0 95 0 - 4.7-10.4 HG LEU 86 - HA GLU 41 far 0 97 0 - 4.8-10.8 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.1-8.8 HG LEU 87 - HA GLU 341 far 0 95 0 - 7.2-12.7 QE MET 83 - HA GLU 41 far 0 78 0 - 7.9-10.9 HG LEU 86 - HA GLU 341 far 0 97 0 - 8.9-16.6 HB3 ARG 74 - HA GLU 41 far 0 100 0 - 9.2-12.7 HG2 ARG 78 - HA GLU 41 far 0 65 0 - 9.3-15.6 HG LEU 84 - HA GLU 41 far 0 76 0 - 9.4-13.1 QB ARG 48 - HA GLU 341 far 0 95 0 - 9.5-14.4 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 3.5-3.8 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 4.7-9.6 HB VAL 88 - HA GLU 41 far 0 99 0 - 8.2-13.8 HB2 LEU 87 - HA GLU 341 far 0 97 0 - 9.1-13.6 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 4 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 HA LEU 87 - HB2 GLU 41 far 6 60 10 - 2.3-9.0 HA LEU 87 - HB2 GLU 341 far 0 60 0 - 7.4-13.2 HA GLU 41 - HB2 GLU 341 far 0 100 0 - 9.8-17.9 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 9 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 7 97 8 - 2.9-9.7 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 5.0-10.6 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 7.1-10.0 HG LEU 86 - HB2 GLU 341 far 0 97 0 - 7.7-16.9 QE MET 83 - HB2 GLU 41 far 0 78 0 - 7.8-11.3 HG LEU 87 - HB2 GLU 341 far 0 95 0 - 7.9-14.0 HG2 ARG 78 - HB2 GLU 41 far 0 65 0 - 8.6-15.4 HG LEU 84 - HB2 GLU 41 far 0 76 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 3.08 A increased from 2.59 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.8 3.0=100 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 4.7-10.1 HB VAL 88 - HB2 GLU 41 far 0 99 0 - 8.0-14.3 HB2 LEU 87 - HB2 GLU 341 far 0 97 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.3-2.5 3.0=100 HA LEU 87 - HB3 GLU 41 far 5 60 8 - 3.5-9.2 HB2 SER 79 - HB3 ARG 74 far 2 70 3 - 3.6-8.7 HA SER 79 - HB3 ARG 74 far 0 70 0 - 4.4-7.9 HA LEU 87 - HB3 GLU 341 far 0 60 0 - 7.6-13.3 HA LEU 87 - HB3 ARG 74 far 0 51 0 - 9.1-11.6 HA GLU 41 - HB3 ARG 74 far 0 93 0 - 9.2-12.7 HA LEU 87 - HB3 ARG 374 far 0 51 0 - 9.5-13.4 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 7 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 6.8-8.9 HG LEU 68 - HB3 GLU 341 far 0 96 0 - 6.9-12.7 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 7.4-9.3 HG LEU 68 - HB3 GLU 41 far 0 96 0 - 7.4-12.3 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 8.9-13.6 QG PRO 38 - HB3 GLU 341 far 0 99 0 - 9.4-20.4 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 6 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 5.0-10.3 HB VAL 88 - HB3 GLU 41 far 0 99 0 - 7.6-13.7 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 7.8-10.3 HB2 LEU 87 - HB3 ARG 374 far 0 87 0 - 9.3-13.8 HB2 LEU 87 - HB3 GLU 341 far 0 97 0 - 9.9-14.6 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 5 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 QB ALA 42 - HA ALA 343 far 0 96 0 - 9.3-16.3 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 9 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 0 100 0 - 2.7-4.7 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.4-8.6 HA GLU 114 - QB ALA 402 far 0 35 0 - 7.3-21.2 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.9-9.6 HA LEU 68 - QB ALA 342 far 0 99 0 - 8.4-11.3 HA ALA 43 - QB ALA 342 far 0 96 0 - 9.3-16.3 HA GLU 90 - QB ALA 342 far 0 78 0 - 9.5-18.0 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 16 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 16 94 18 - 2.1-4.7 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.7-7.9 QB ALA 43 - HA ALA 42 far 0 96 0 - 4.9-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.2-9.6 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.6-10.3 QG ARG 66 - HA ALA 343 far 0 87 0 - 6.8-11.2 QG ARG 48 - HA ALA 343 far 0 98 0 - 6.9-11.8 QG ARG 48 - HA ALA 342 far 0 92 0 - 7.7-14.8 HG LEU 45 - HA ALA 343 far 0 99 0 - 7.9-18.4 QB ALA 43 - HA ALA 342 far 0 96 0 - 8.0-14.3 QB ALA 43 - HA ALA 343 far 0 100 0 - 8.9-13.7 QG ARG 74 - HA ALA 43 far 0 76 0 - 9.3-13.0 QG ARG 66 - HA ALA 342 far 0 79 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 9 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 10 83 25 51 2.1-4.3 3.7/1528=26, 196/2504=25, 2488/4.8=4, ~197=4 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 4.6-6.5 HA ALA 42 - QB ALA 43 far 0 96 0 - 4.9-5.0 HA LEU 68 - QB ALA 343 far 0 83 0 - 5.9-8.9 HA ALA 42 - QB ALA 343 far 0 96 0 - 8.0-14.3 HA GLU 90 - QB ALA 343 far 0 97 0 - 8.5-16.6 HA2 GLY 39 - QB ALA 343 far 0 92 0 - 8.6-14.8 HA ALA 43 - QB ALA 343 far 0 100 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 9 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 79 100 83 96 2.2-3.0 3.0=90, 884/883=21, 145/3.0=14, ~779=12...(9) HG LEU 62 - HB2 LEU 362 far 12 100 13 - 1.2-6.5 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 3.4-9.9 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 6.0-8.5 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 6.5-11.2 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 8.0-12.0 HB3 LEU 93 - HB2 LEU 345 far 0 81 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.4-2.6 3.0=100 QB ALA 95 - HB2 LEU 362 far 0 100 0 - 3.6-6.2 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 3.9-7.1 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 4.0-8.1 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 4.9-5.8 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 6.1-8.2 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 6.8-9.6 QB ALA 43 - HB2 LEU 345 far 0 99 0 - 7.5-13.7 QG ARG 48 - HB2 LEU 345 far 0 100 0 - 7.9-13.7 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 8.4-12.8 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 9.0-13.6 QB ALA 95 - HB2 LEU 45 far 0 100 0 - 9.4-14.1 QG ARG 74 - HB2 LEU 45 far 0 60 0 - 9.9-15.2 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 6 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 0 65 0 - 3.3-6.5 HB2 LEU 86 - HB3 LEU 45 far 0 98 0 - 8.3-17.1 QB ARG 48 - HB3 LEU 345 far 0 65 0 - 8.5-14.5 QB LEU 84 - HB3 LEU 45 far 0 100 0 - 9.8-15.8 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 9 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 3.0-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 5 100 5 - 3.2-7.0 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 5.3-7.1 QB ALA 43 - HB3 LEU 345 far 0 99 0 - 7.3-14.1 QG ARG 48 - HB3 LEU 345 far 0 100 0 - 8.1-14.0 QB ALA 95 - HB3 LEU 45 far 0 100 0 - 8.9-13.5 QB ALA 95 - HB3 LEU 345 far 0 100 0 - 9.1-14.7 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 9.6-14.6 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 14 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.4-2.5 2.5=100 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 5.4-10.5 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 5.5-12.2 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 5.6-10.7 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 6.1-12.1 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.3-9.2 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 6.4-8.8 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 6.5-9.0 HG LEU 118 - HA GLN 359 far 0 53 0 - 7.7-15.0 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 8.1-12.2 HG LEU 118 - HA GLN 59 far 0 53 0 - 8.4-13.8 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 8.7-12.5 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 9.4-16.0 QB ARG 46 - HA ARG 346 far 0 100 0 - 9.5-17.2 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 3 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.1-2.4 3.3=100 QG ARG 48 - HA ARG 46 far 2 60 3 - 3.1-6.6 QG ARG 48 - HA ARG 346 far 0 60 0 - 4.9-12.2 Violated in 0 structures by 0.00 A. Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 1 out of 8 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.4-4.0 1170=100, 661/2.9=69, ~664=47, ~1961=40...(6) HD3 PRO 97 - HA GLN 359 far 0 44 0 - 5.4-11.5 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.5-6.4 HB2 PHE 50 - HA GLN 359 far 0 57 0 - 5.6-11.5 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 7.0-11.8 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 7.1-9.8 HB2 PHE 47 - HA ARG 346 far 0 85 0 - 7.5-13.8 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 7.8-11.2 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 19 29 68 - 1.8-5.3 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 4.5-8.4 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.1-7.3 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 6.3-16.2 HA GLN 91 - QB ARG 346 far 0 97 0 - 7.2-14.2 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.2-9.1 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 7.7-20.3 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.0-11.3 HA GLN 91 - QB ARG 46 far 0 97 0 - 9.0-12.7 HA ARG 46 - QB ARG 346 far 0 100 0 - 9.5-17.2 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 3 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 100 100 2.0-2.0 2.1=100 QG ARG 48 - QB ARG 346 far 2 60 3 - 3.2-9.7 QG ARG 48 - QB ARG 46 far 0 60 0 - 4.7-7.4 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 9 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.2 2.2=100 QD ARG 103 + HB3 ARG 103 OK 56 57 98 100 2.1-3.4 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.3-5.3 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 6.6-9.3 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.2-11.4 HB2 PHE 47 - QB ARG 346 far 0 85 0 - 7.3-13.2 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 7.5-10.6 HB2 PHE 50 - QB ARG 346 far 0 100 0 - 9.1-14.7 QD ARG 46 - QB ARG 346 far 0 100 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 PHE 50 - HA PHE 47 poor 19 93 20 - 4.1-6.1 QD ARG 46 - HA PHE 47 far 0 85 0 - 5.7-6.5 HB2 PHE 50 - HA PHE 347 far 0 93 0 - 5.9-12.3 HB2 PHE 47 - HA PHE 347 far 0 100 0 - 6.1-11.2 QD ARG 46 - HA PHE 347 far 0 85 0 - 9.8-16.0 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 2.3-2.8 3.0=100 HD3 ARG 66 - HA PHE 347 far 0 100 0 - 5.2-10.7 HB3 PHE 47 - HA PHE 347 far 0 100 0 - 7.0-12.1 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 8.2-12.3 HB3 PHE 92 - HA PHE 347 far 0 90 0 - 9.7-15.4 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 2.2-2.4 3.0=100 HA PHE 47 - HB2 PHE 347 far 0 100 0 - 6.1-11.2 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 6 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 5 100 5 - 3.9-10.5 HB3 PHE 47 - HB2 PHE 347 far 3 100 3 - 4.8-11.0 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 7.3-12.3 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 8.0-13.6 HB3 PHE 92 - HB2 PHE 347 far 0 90 0 - 8.5-14.4 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 4 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.8 3.0=100 HA PHE 47 - HB3 PHE 347 far 0 100 0 - 7.0-12.1 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 8.9-12.7 HA PHE 47 - HB3 PHE 392 far 0 67 0 - 9.7-15.4 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 10 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 47 - HB3 PHE 347 far 0 100 0 - 4.8-11.0 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 5.5-11.5 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.6-6.4 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 5.9-11.5 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 6.0-8.1 HB2 PHE 50 - HB3 PHE 347 far 0 93 0 - 6.8-11.8 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 8.0-13.6 HB2 PHE 47 - HB3 PHE 392 far 0 67 0 - 8.5-14.4 QD ARG 46 - HB3 PHE 347 far 0 85 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 49 - HA CYS 349 far 0 100 0 - 6.7-14.4 HB2 PHE 92 - HA CYS 349 far 0 81 0 - 9.4-16.5 HB3 PHE 92 - HA CYS 349 far 0 57 0 - 9.6-16.0 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.9-13.4 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 2.4-2.9 3.0=100 HB3 HIS 51 - HA CYS 349 far 0 98 0 - 4.7-13.6 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.0-6.1 HB3 CYS 49 - HA CYS 349 far 0 100 0 - 8.4-15.7 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 2.4-3.0 3.0=100 HA CYS 49 - HB2 CYS 349 far 0 100 0 - 6.7-14.4 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 HIS 51 - HB2 CYS 49 far 0 98 0 - 5.7-7.8 HB3 HIS 51 - HB2 CYS 349 far 0 98 0 - 7.2-16.2 HB3 CYS 49 - HB2 CYS 349 far 0 100 0 - 9.2-16.7 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 2.4-2.9 3.0=100 HA CYS 49 - HB3 CYS 349 far 0 100 0 - 8.4-15.7 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 11 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 50 - HA PHE 350 far 5 100 5 - 3.7-10.2 QD ARG 103 - HA GLU 99 far 0 74 0 - 4.6-8.4 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 4.7-7.6 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.6-8.5 HB2 PHE 47 - HA PHE 350 far 0 93 0 - 7.2-12.8 QD ARG 46 - HA PHE 50 far 0 100 0 - 7.9-11.0 HD3 PRO 97 - HA PHE 50 far 0 76 0 - 8.1-15.0 QD ARG 103 - HA GLU 399 far 0 74 0 - 9.0-18.5 HD3 PRO 97 - HA PHE 350 far 0 76 0 - 9.8-14.6 HD3 PRO 97 - HA GLU 399 far 0 58 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.2-2.6 3.0=100 HB3 PHE 50 - HA PHE 350 far 0 100 0 - 5.0-11.0 HD3 ARG 44 - HA PHE 350 far 0 99 0 - 9.5-14.6 HD3 ARG 44 - HA PHE 50 far 0 99 0 - 9.6-13.2 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 5 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.4-3.0 3.0=100 HA GLN 64 - HB2 PHE 350 far 8 81 10 - 2.4-7.8 HA PHE 50 - HB2 PHE 350 far 5 100 5 - 3.7-10.2 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 6.5-11.0 HA PRO 98 - HB2 PHE 50 far 0 83 0 - 9.7-19.1 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 5 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 3 100 3 - 3.4-8.4 HD3 ARG 44 - HB2 PHE 350 far 0 99 0 - 8.1-12.7 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.1-13.0 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 9.6-12.4 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 2.2-2.6 3.0=100 HA GLN 64 - HB3 PHE 350 lone 3 81 35 9 3.0-6.2 ~80=5, 6.4/2018=2, ~275=2 HA PHE 50 - HB3 PHE 350 far 0 100 0 - 5.0-11.0 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.6-9.2 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 7 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 50 - HB3 PHE 350 far 3 100 3 - 3.4-8.4 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 4.0-6.3 HB2 PHE 47 - HB3 PHE 350 far 0 93 0 - 5.5-10.7 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 7.9-10.4 HD3 PRO 97 - HB3 PHE 50 far 0 76 0 - 8.2-14.3 HD3 PRO 97 - HB3 PHE 350 far 0 76 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 84 from c13no.peaks (2.61, 2.61, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PHE 50 + HB3 PHE 50 OK 100 100 - 100 Peak 85 from c13no.peaks (4.72, 4.72, 54.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA HIS 51 + HA HIS 51 OK 100 100 - 100 Peak 86 from c13no.peaks (2.96, 4.72, 54.22 ppm; 5.50 A): 1 out of 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 0 100 23 1 1.6-10.2 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 far 15 100 15 - 1.6-10.2 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 8 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 poor 9 100 20 44 1.0-5.0 2059/8166=14, 91=11, 2063/3.7=7, ~2063=5...(9) HB2 ASP 120 - HA GLU 114 far 0 50 0 - 7.7-9.5 QB TYR 52 - HA GLN 364 far 0 71 0 - 8.1-11.2 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 8.2-16.3 QB TYR 52 - HA GLN 64 far 0 71 0 - 9.1-12.2 HB2 ASP 120 - HA GLN 364 far 0 51 0 - 9.9-22.9 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 1 out of 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 poor 18 100 38 48 1.0-5.0 8166/1713=16, 3.7/2063=8, 90=8, ~2063=6...(10) HD2 PRO 58 - QB TYR 352 poor 18 97 35 53 2.0-8.2 48/3.9=21, 41/2.1=15, ~40=12, ~2161=10...(6) HD2 PRO 58 - QB TYR 52 far 0 97 0 - 4.3-7.9 HA GLN 64 - QB TYR 352 far 0 85 0 - 8.1-11.2 HA ALA 63 - QB TYR 352 far 0 100 0 - 8.4-11.6 HA GLN 64 - QB TYR 52 far 0 85 0 - 9.1-12.2 HA ALA 63 - QB TYR 52 far 0 100 0 - 9.5-12.9 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 23 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 53 - HA GLU 353 far 3 100 3 - 2.3-10.8 HB3 GLN 101 - HA ALA 417 lone 0 72 50 1 1.7-22.1 HB VAL 104 - HA ALA 417 far 0 96 0 - 4.3-18.1 HG LEU 93 - HA ALA 417 far 0 72 0 - 5.2-18.8 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 5.3-21.6 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.3-8.3 HB3 PRO 98 - HA ALA 417 far 0 89 0 - 6.5-25.2 HB3 GLN 101 - HA GLU 353 far 0 76 0 - 6.5-15.4 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 6.7-13.5 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 6.9-17.8 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.2-9.5 QB ARG 123 - HA GLU 353 far 0 100 0 - 7.2-14.2 HB3 PRO 98 - HA GLU 353 far 0 92 0 - 7.3-13.7 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.6-9.3 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 7.6-14.7 HB3 PRO 126 - HA ALA 117 far 0 96 0 - 7.9-17.0 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 8.3-11.1 QB ARG 123 - HA GLU 53 far 0 100 0 - 8.5-14.8 QB ARG 123 - HA ALA 417 far 0 99 0 - 8.7-17.3 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 8.7-18.9 HG LEU 93 - HA ALA 117 far 0 72 0 - 9.2-14.2 HB2 LEU 65 - HA ALA 417 far 0 62 0 - 9.8-18.1 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 10 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-3.3 3.3=100 QG GLU 53 - HA GLU 353 far 10 100 10 - 1.7-9.9 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.4-6.4 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 5.5-16.2 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 5.7-16.7 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 5.9-9.7 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 6.8-8.9 QG GLU 53 - HA ALA 417 far 0 98 0 - 8.5-16.7 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 8.8-14.5 HB3 GLN 64 - HA ALA 417 far 0 95 0 - 8.9-21.3 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 9 assignments used, quality = 0.96: * HA GLU 53 + QG GLU 53 OK 96 100 98 99 2.2-3.3 3.3=89, 3.0/2093=48, 718/4.8=26, ~803=19...(12) HA GLU 53 - QG GLU 353 far 10 100 10 - 1.7-9.9 HA THR 56 - QG GLU 353 far 4 83 5 - 2.9-7.4 HA THR 56 - QG GLU 53 far 2 83 3 - 3.3-5.5 HA2 GLY 57 - QG GLU 353 far 2 71 3 - 3.2-8.9 HA2 GLY 57 - QG GLU 53 far 0 71 0 - 4.8-7.3 HA GLU 60 - QG GLU 53 far 0 97 0 - 5.0-8.4 HA GLU 60 - QG GLU 353 far 0 97 0 - 5.5-9.7 HA ALA 117 - QG GLU 353 far 0 99 0 - 8.5-16.7 Violated in 2 structures by 0.01 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLU 53 - QG GLU 353 far 0 100 0 - 3.7-11.0 QB ARG 123 - QG GLU 53 far 0 100 0 - 6.5-15.2 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 6.9-13.4 QB ARG 123 - QG GLU 353 far 0 100 0 - 7.0-14.7 HB3 GLN 101 - QG GLU 353 far 0 76 0 - 7.6-15.2 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 7.7-15.1 HB3 PRO 98 - QG GLU 353 far 0 92 0 - 8.1-14.2 HB3 PRO 126 - QG GLU 353 far 0 99 0 - 8.7-26.7 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 54 - HA GLU 354 far 5 100 5 - 1.9-8.8 HB3 PRO 97 - HA GLU 354 far 4 89 5 - 2.1-9.4 HB3 PRO 97 - HA GLU 54 far 4 89 5 - 2.5-10.7 QB GLU 99 - HA GLU 54 far 0 63 0 - 3.5-11.4 QB GLU 99 - HA GLU 354 far 0 63 0 - 5.5-10.6 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.6-10.4 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 7.0-15.6 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 7.5-12.3 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 8.1-15.6 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 = 0.90: * QG GLU 54 + HA GLU 54 OK 90 100 90 100 2.1-3.3 2188=99, 2192/3.0=42, 2190/2183=20, 6.2/2117=12...(7) QG GLU 54 - HA GLU 354 far 18 100 18 - 2.2-8.4 HG2 PRO 97 - HA GLU 354 far 6 83 8 - 1.5-7.7 HG2 PRO 97 - HA GLU 54 far 6 83 8 - 2.0-8.4 HG2 PRO 58 - HA GLU 354 far 0 100 0 - 5.2-12.0 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.9-11.5 HB VAL 119 - HA GLU 354 far 0 99 0 - 5.9-13.5 HB VAL 119 - HA GLU 54 far 0 99 0 - 7.4-13.9 Violated in 2 structures by 0.01 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 54 - QB GLU 354 far 5 100 5 - 1.9-8.8 HD2 PRO 97 - QB GLU 54 far 2 95 3 - 3.1-10.5 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 3.9-11.2 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 4.4-8.8 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 4.6-12.9 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 5.1-9.9 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 5.4-12.3 QA GLY 128 - QB GLU 354 far 0 99 0 - 7.2-25.4 QA GLY 128 - QB GLU 54 far 0 99 0 - 8.3-22.9 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 8.7-22.8 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 QG GLU 54 - QB GLU 354 far 10 100 10 - 1.9-7.2 HG2 PRO 97 - QB GLU 54 far 2 83 3 - 1.7-9.2 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 3.1-8.3 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 6.2-12.9 HB VAL 119 - QB GLU 354 far 0 99 0 - 6.3-14.3 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.5-11.9 HB VAL 119 - QB GLU 54 far 0 99 0 - 7.6-14.3 Violated in 0 structures by 0.00 A. Peak 105 from c13no.peaks (4.28, 4.28, 53.77 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 55 + HA ALA 55 OK 100 100 - 100 Peak 106 from c13no.peaks (1.43, 4.28, 53.77 ppm; 2.87 A): 1 out of 2 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 3 100 3 - 2.8-9.6 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 355 far 2 97 3 - 2.2-11.1 HA ALA 55 - QB ALA 355 far 0 100 0 - 2.8-9.6 HA THR 56 - QB ALA 355 far 0 68 0 - 3.2-10.0 HB THR 56 - QB ALA 55 far 0 97 0 - 3.5-5.4 HA THR 56 - QB ALA 55 far 0 68 0 - 3.7-4.2 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 0 out of 7 assignments used, quality = 0.00: * HB THR 56 + HA THR 56 far 8 100 8 - 2.3-3.0 HB THR 56 + HA THR 356 far 3 100 3 - 2.1-11.2 HA ALA 55 + HA THR 356 far 0 97 0 - 2.7-12.7 HA ALA 55 + HA THR 56 far 0 97 0 - 4.4-4.7 HA ALA 61 + HA THR 56 far 0 68 0 - 6.0-11.6 HA ALA 61 + HA THR 356 far 0 68 0 - 6.7-12.1 HA LEU 122 + HA THR 356 far 0 83 0 - 9.7-22.0 Violated in 20 structures by 0.49 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 1 out of 3 assignments used, quality = 0.91: * QG2 THR 56 + HA THR 56 OK 91 100 93 98 2.1-3.0 704=86, 818/3.0=37, 827/3.6=30, ~2119=19...(12) QG2 THR 56 - HA THR 356 far 10 100 10 - 1.9-9.3 HG3 GLN 91 - HA THR 356 far 0 100 0 - 10.0-16.5 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 3.07 A increased from 2.59 A): 1 out of 7 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.3-3.0 3.0=100 HA THR 56 - HB THR 356 far 3 100 3 - 2.1-11.2 HA ALA 55 - HB THR 356 far 0 68 0 - 3.4-11.6 HA GLU 53 - HB THR 56 far 0 83 0 - 3.6-6.4 HA GLU 53 - HB THR 356 far 0 83 0 - 3.8-8.4 HA ALA 55 - HB THR 56 far 0 68 0 - 4.9-5.8 HA ALA 117 - HB THR 356 far 0 96 0 - 8.0-17.3 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 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 3 100 3 - 1.7-11.3 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 6 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 58 - HA PRO 358 poor 20 100 20 99 2.0-5.9 124/2.3=24, 1.8/117=22, 2.3/2159=21, 2.3/986=20...(30) HG2 GLU 60 - HA PRO 358 far 9 95 10 - 3.7-10.4 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 4.4-7.3 HG2 GLN 101 - HA PRO 358 far 0 85 0 - 5.3-10.4 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 6.8-13.0 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 2.3-2.7 2.3=100 HB3 PRO 58 + HA PRO 358 OK 42 100 43 99 1.2-5.6 123=24, 124/2.3=24, 2.3/2159=21, 2176/3.6=21...(32) HG3 PRO 97 - HA PRO 358 far 4 71 5 - 4.2-9.5 HG3 GLN 101 - HA PRO 358 far 0 78 0 - 5.3-9.3 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 6.2-11.9 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 6.6-9.8 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 7.1-10.8 QB GLU 99 - HA PRO 358 far 0 60 0 - 7.2-12.1 HB2 GLN 101 - HA PRO 58 far 0 87 0 - 7.2-11.4 HB2 GLU 125 - HA PRO 358 far 0 90 0 - 8.7-22.9 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 8.8-12.4 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.1-11.8 QG PRO 126 - HA PRO 358 far 0 99 0 - 9.2-22.9 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 9.4-14.1 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 9.9-12.2 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 3.9-4.0 3.8=100 HG3 PRO 58 + HA PRO 358 OK 45 100 45 99 1.6-7.3 986=29, 1.8/2159=28, 2.3/2149=25, 2.3/117=25...(24) HG3 GLU 113 - HA PRO 358 far 0 60 0 - 7.9-15.1 HG2 PRO 98 - HA PRO 358 far 0 99 0 - 9.3-14.0 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 2.3-2.7 2.3=100 HA PRO 58 - HB2 PRO 358 far 15 100 15 - 2.0-5.9 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 17 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 36 100 38 97 1.9-4.2 124=26, 126/2.3=19, 2.3/122=16, 117/2.3=12...(39) HG3 PRO 97 - HB2 PRO 358 poor 19 71 28 - 2.3-11.0 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 3.7-11.6 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 5.0-12.7 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 5.0-12.8 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 5.2-11.3 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 5.8-13.3 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 6.7-12.4 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 7.0-11.8 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 8.2-12.3 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 8.4-16.3 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 8.5-12.9 HB2 GLU 125 - HB2 PRO 358 far 0 90 0 - 8.8-22.1 HG3 PRO 98 - HB2 PRO 58 far 0 65 0 - 8.9-17.0 QB GLN 105 - HB2 PRO 358 far 0 83 0 - 8.9-13.0 QG PRO 126 - HB2 PRO 358 far 0 99 0 - 9.8-21.7 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 11 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 46 100 48 96 0.9-5.7 126/1.8=25, 2.3/124=19, 2159/2.3=15, 2.3/2144=13...(34) HG2 PRO 97 - HB2 PRO 358 poor 10 76 30 44 1.9-10.5 231/230=24, ~3379=8, 2.3/2134=7, ~2141=6...(7) HB VAL 119 - HB2 PRO 358 far 0 98 0 - 3.7-8.9 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 4.8-11.6 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 4.8-12.7 HB VAL 119 - HB2 PRO 58 far 0 98 0 - 5.5-8.7 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 6.1-12.0 HB2 GLN 64 - HB2 PRO 358 far 0 78 0 - 8.5-14.4 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 9.1-12.6 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.3-15.1 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 2.3-2.7 2.3=100 HA PRO 58 + HB3 PRO 358 OK 32 100 33 98 1.2-5.6 117=24, 2.3/124=22, 3.5/2176=18, 2159/2.3=18...(31) 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 36 100 38 96 1.9-4.2 121=25, 2.3/126=19, 122/2.3=16, 2.3/117=11...(37) HG2 GLN 101 - HB3 PRO 358 far 0 85 0 - 3.3-12.0 HG2 GLU 60 - HB3 PRO 358 far 0 95 0 - 5.3-11.5 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 5.8-12.7 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 6.1-9.3 QG GLN 105 - HB3 PRO 358 far 0 99 0 - 8.7-12.5 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 9.1-15.6 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 2.3-3.0 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 43 100 48 90 0.7-4.2 122/1.8=17, 2.3/124=15, 2.3/2143=11, 2159/2.3=11...(31) HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 3.5-9.9 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 3.6-8.4 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 4.6-10.3 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 5.1-8.3 QG GLU 54 - HB3 PRO 58 far 0 100 0 - 6.3-11.4 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 7.1-12.6 HB2 GLN 64 - HB3 PRO 358 far 0 78 0 - 8.5-13.5 HB2 GLN 64 - HB3 PRO 58 far 0 78 0 - 9.2-12.6 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 9.6-14.1 HB2 LEU 89 - HB3 PRO 358 far 0 100 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 59 + HA GLN 59 OK 100 100 - 100 HA ARG 46 + HA ARG 46 OK 34 34 - 100 Peak 128 from c13no.peaks (2.11, 3.96, 60.16 ppm; 3.15 A): 1 out of 22 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 59 - HA GLN 359 poor 11 100 20 56 1.3-5.4 2.5/2203=13, 130=10, 2.5/2204=8, 837/2209=7...(14) HB2 GLU 60 - HA GLN 359 far 0 90 0 - 3.4-8.8 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.1-9.8 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.3-6.3 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 5.6-8.6 QB GLU 67 - HA ARG 346 far 0 52 0 - 6.8-9.8 QB GLU 114 - HA GLN 359 far 0 100 0 - 7.1-13.7 QB GLU 67 - HA ARG 46 far 0 52 0 - 7.3-10.5 QG GLU 90 - HA ARG 346 far 0 27 0 - 7.5-16.7 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 7.5-13.5 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 7.6-11.1 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 8.1-15.0 QB GLU 114 - HA GLN 59 far 0 100 0 - 8.3-11.7 QG GLU 90 - HA ARG 46 far 0 27 0 - 8.3-14.6 HG2 PRO 109 - HA GLN 359 far 0 100 0 - 8.4-15.4 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 8.8-13.9 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 9.5-12.8 QG GLU 90 - HA GLN 359 far 0 57 0 - 9.7-13.9 QB GLU 67 - HA GLN 359 far 0 96 0 - 9.7-12.3 QB GLU 85 - HA GLN 59 far 0 95 0 - 9.9-14.9 QB GLU 67 - HA GLN 59 far 0 96 0 - 10.0-12.0 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 1 out of 6 assignments used, quality = 0.88: * HG2 GLN 59 + HA GLN 59 OK 88 100 88 100 2.4-3.7 3.7=100 HG2 GLN 59 - HA GLN 359 poor 16 100 23 71 2.8-6.0 1.8/2203=21, 2204=18, 2267/8214=14, 2224/3.6=12...(12) HG3 GLN 64 - HA GLN 359 far 0 83 0 - 5.3-12.7 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 6.6-10.9 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.8-10.2 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 8.8-13.1 Violated in 1 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 15 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HA GLN 59 - QB GLN 359 poor 11 100 20 53 1.3-5.4 1316/2.5=13, 128=10, 2204/2.5=8, 2209/837=7...(13) HA ALA 115 - QB GLN 359 far 0 85 0 - 4.4-13.3 HA PRO 112 - QB GLN 359 far 0 73 0 - 4.6-11.7 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.6-8.1 HA LEU 89 - QB GLN 59 far 0 83 0 - 5.7-10.7 QA GLY 121 - QB GLN 59 far 0 81 0 - 5.8-13.7 HA LEU 89 - QB GLN 359 far 0 83 0 - 6.1-10.5 HA ALA 115 - QB GLN 59 far 0 85 0 - 7.1-10.7 QA GLY 121 - QB GLN 359 far 0 81 0 - 7.3-15.6 HA GLN 91 - QB GLN 359 far 0 93 0 - 8.0-12.7 QA GLY 127 - QB GLN 59 far 0 96 0 - 8.6-23.1 HA GLN 105 - QB GLN 359 far 0 87 0 - 8.9-16.6 QA GLY 127 - QB GLN 359 far 0 96 0 - 9.0-25.2 HA GLN 91 - QB GLN 59 far 0 93 0 - 9.5-14.0 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 2.1-2.5 2.5=100 HG2 GLN 59 - QB GLN 359 far 3 100 3 - 1.8-6.5 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 3.6-10.5 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 6.3-10.0 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 27 assignments used, quality = 0.99: QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 * HB2 GLU 60 + HA GLU 60 OK 89 100 90 99 2.3-2.8 3.0=88, 2250/3.0=40, 3.0/2227=37, ~2251=20...(13) QB GLN 59 - HA GLU 360 far 0 90 0 - 3.2-7.0 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.6-4.4 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 3.9-8.1 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.2-8.0 QB GLN 71 - HA GLU 67 far 0 79 0 - 4.6-6.7 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.0-8.4 QB GLU 67 - HA GLU 367 far 0 90 0 - 5.3-9.4 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 5.3-7.4 QB GLN 71 - HA GLU 367 far 0 79 0 - 5.3-8.8 QG GLU 53 - HA GLU 360 far 0 65 0 - 5.5-9.7 QG GLU 90 - HA GLU 367 far 0 81 0 - 6.7-10.8 QB GLU 85 - HA GLU 67 far 0 91 0 - 7.0-11.7 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 7.2-9.4 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 7.3-14.1 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.2-10.0 QB GLU 114 - HA GLU 360 far 0 96 0 - 8.3-17.8 QB GLU 67 - HA GLU 360 far 0 100 0 - 8.4-11.6 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 8.6-18.6 HG3 MET 83 - HA GLU 367 far 0 61 0 - 8.6-15.7 HB3 GLN 64 - HA GLU 367 far 0 79 0 - 8.8-12.6 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.9-11.6 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.4-13.2 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 9.5-15.6 HG3 PRO 40 - HA GLU 367 far 0 79 0 - 9.8-12.9 HG3 MET 83 - HA GLU 67 far 0 61 0 - 9.9-14.3 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 7 assignments used, quality = 0.95: * HG2 GLU 60 + HA GLU 60 OK 95 100 95 100 2.1-3.5 2227=100, 2245/3.0=35, 3.0/136=33, 298/3.0=28...(12) HG2 GLU 60 - HA GLU 360 far 5 100 5 - 2.8-8.4 HB2 PRO 58 - HA GLU 360 far 0 95 0 - 4.5-10.9 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 6.1-13.7 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 6.9-8.5 HG2 GLU 76 - HA GLU 367 far 0 72 0 - 8.9-13.7 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 9.5-14.6 Violated in 4 structures by 0.02 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 19 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.3-2.8 3.0=96, 3.0/2250=43, 2227/3.0=40, ~2251=22...(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 9 92 10 - 2.6-5.9 HA2 GLY 57 - HB2 GLU 360 far 2 92 3 - 2.6-8.9 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 3.9-8.1 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.2-8.0 HA GLU 67 - QB GLU 367 far 0 93 0 - 5.3-9.4 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 5.3-7.4 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 5.7-16.7 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 5.9-9.7 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 6.8-8.9 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 7.2-9.4 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.2-10.0 HA GLU 60 - QB GLU 367 far 0 98 0 - 8.4-11.6 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 8.8-14.5 HA GLU 67 - HB3 GLN 364 far 0 51 0 - 8.8-12.6 HA ALA 117 - HB3 GLN 364 far 0 43 0 - 8.9-21.3 HA2 GLY 57 - HB3 GLN 64 far 0 47 0 - 9.4-13.1 HA3 GLY 39 - QB GLU 367 far 0 91 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 3.09 A increased from 2.74 A): 1 out of 11 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 8 100 8 - 2.3-9.3 HB2 PRO 58 - HB2 GLU 360 far 2 95 3 - 2.6-10.0 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 4.1-8.5 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 5.8-8.3 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 6.3-12.1 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 6.3-14.1 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.8-11.1 HG2 GLU 60 - QB GLU 367 far 0 98 0 - 8.0-13.2 HG2 GLU 76 - QB GLU 367 far 0 80 0 - 8.1-14.3 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 9.8-14.6 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 16 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 5 100 5 - 2.2-5.0 HB3 GLU 113 - HA ARG 408 far 1 46 3 - 2.8-21.1 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.4-5.7 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.6-10.2 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 6.8-24.0 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.2-9.3 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 7.4-16.9 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 7.8-16.5 HG LEU 96 - HA ALA 61 far 0 85 0 - 8.3-12.4 HG LEU 96 - HA ALA 361 far 0 85 0 - 8.3-12.3 HB3 PRO 112 - HA ALA 361 far 0 92 0 - 8.4-12.8 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 8.7-11.0 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.4-12.4 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 9.4-15.2 HB3 PRO 112 - HA ARG 408 far 0 63 0 - 9.9-15.4 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 5 100 5 - 2.2-5.0 HB THR 56 - QB ALA 61 far 0 68 0 - 5.4-8.1 HB THR 56 - QB ALA 361 far 0 68 0 - 5.5-9.2 HB2 SER 111 - QB ALA 361 far 0 99 0 - 9.7-14.2 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 13 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.7-3.0 2.9=100 HB2 LEU 62 - HA LEU 362 far 5 100 5 - 2.9-4.9 HG LEU 89 - HA LEU 62 far 0 81 0 - 5.6-11.7 HG LEU 89 - HA LEU 362 far 0 81 0 - 5.6-10.6 HG LEU 89 - HA LEU 345 far 0 60 0 - 8.5-19.4 QB LEU 84 - HA LEU 62 far 0 100 0 - 8.6-10.2 HB2 LEU 86 - HA LEU 62 far 0 96 0 - 8.8-13.9 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 9.1-14.6 QB LEU 84 - HA LEU 45 far 0 82 0 - 9.2-13.8 HG3 PRO 109 - HA LEU 362 far 0 100 0 - 9.3-13.4 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 9.6-15.0 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 3 out of 10 assignments used, quality = 0.95: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-2.8 2.9=100 * HG LEU 62 + HA LEU 62 OK 61 100 63 98 2.1-3.9 4.3=50, 2.1/779=48, 884/3.0=39, 150/3.0=27...(21) HG LEU 62 + HA LEU 362 OK 28 100 30 93 1.0-5.8 2.1/779=22, 884/3.0=18, 2.1/146=15, 2278/4.0=14...(30) QB ALA 115 - HA LEU 362 far 0 96 0 - 5.2-9.5 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 5.8-9.3 QB ALA 115 - HA LEU 62 far 0 96 0 - 6.7-8.4 HB3 LEU 93 - HA LEU 345 far 0 54 0 - 7.6-17.5 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.4-11.2 HB3 LEU 93 - HA LEU 45 far 0 54 0 - 9.9-15.7 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 3 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-4.1 3.9=100 QD1 LEU 62 + HA LEU 362 OK 50 100 50 99 1.1-4.7 8300/8202=57, 2.1/779=29, 2279/3.7=23, 151/2.9=22...(28) 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 9 assignments used, quality = 0.98: * QD2 LEU 62 + HA LEU 62 OK 97 100 98 99 1.1-3.4 3.9=69, 888/3.0=28, 2262/8202=26, 2.1/145=25...(28) QD2 LEU 62 + HA LEU 362 OK 49 100 50 97 1.0-4.7 779=32, 2284/2.9=19, 152/2.9=19, 2278/3.7=17...(36) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 4.0-5.1 HB3 ARG 44 - HA LEU 345 far 0 79 0 - 8.3-15.0 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.4-12.2 QD2 LEU 62 - HA LEU 45 far 0 83 0 - 9.1-12.7 QD1 LEU 73 - HA LEU 345 far 0 82 0 - 9.2-14.4 HB3 ARG 44 - HA LEU 62 far 0 98 0 - 9.7-13.2 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 20 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.7-3.0 2.9=100 HA LEU 62 - HB2 LEU 362 far 15 100 15 - 2.9-4.9 HA GLU 113 - HB2 LEU 362 far 13 89 15 - 1.7-10.4 HA GLU 113 - HB2 LEU 62 far 7 89 8 - 3.3-8.1 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 5.4-9.5 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 5.8-11.2 HA3 GLY 94 - HB2 LEU 362 far 0 99 0 - 6.1-11.7 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 6.5-9.7 HA2 GLY 94 - HB2 LEU 362 far 0 73 0 - 7.1-11.9 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 7.2-9.7 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 7.3-12.7 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 8.2-12.9 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 8.3-10.4 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 8.6-10.4 HA VAL 104 - HB2 LEU 362 far 0 90 0 - 8.7-16.2 HA3 GLY 94 - HB2 LEU 345 far 0 99 0 - 9.1-18.4 HA3 GLY 94 - HB2 LEU 45 far 0 99 0 - 9.4-17.7 HA ARG 66 - HB2 LEU 45 far 0 84 0 - 9.6-13.3 HA LEU 84 - HB2 LEU 45 far 0 86 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 9 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 79 100 83 96 2.2-3.0 3.0=90, 884/883=21, 145/3.0=14, ~779=12...(9) HG LEU 62 - HB2 LEU 362 far 13 100 13 - 1.2-6.5 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 3.4-9.9 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 6.0-8.5 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 6.5-11.2 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 8.0-12.0 HB3 LEU 93 - HB2 LEU 345 far 0 73 0 - 9.8-20.0 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 47 100 48 99 1.0-5.2 2273=28, 2.1/152=26, 770/1.8=23, 2269/3.1=22...(35) 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 7 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 65 100 65 100 1.5-5.3 780=34, 8214/2198=31, 2284/1.8=30, 8218/838=28...(36) HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.1-6.0 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 8.3-11.4 HB3 ARG 44 - HB2 LEU 345 far 0 98 0 - 8.7-15.7 QD1 LEU 73 - HB2 LEU 345 far 0 99 0 - 9.4-14.6 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 6 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 - 3.5-7.5 QB ALA 117 - HA ALA 363 far 0 65 0 - 3.8-15.7 HG3 ARG 70 - HA ALA 363 far 0 81 0 - 7.8-11.8 QB ALA 117 - HA ALA 63 far 0 65 0 - 7.9-14.0 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.1-11.5 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 21 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 14 55 25 - 1.9-4.0 HA ALA 63 - QB ALA 363 far 0 100 0 - 3.5-7.5 HA GLN 64 - QB ALA 363 far 0 85 0 - 3.5-5.9 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.7-4.1 HA GLU 114 - QB ALA 363 far 0 93 0 - 3.8-16.2 HA ALA 63 - QB ALA 417 far 0 64 0 - 3.8-15.7 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 5.5-10.8 HA TYR 52 - QB ALA 363 far 0 100 0 - 5.7-10.1 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 6.4-9.6 HA GLN 64 - QB ALA 417 far 0 48 0 - 6.8-17.9 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.0-9.9 HA GLU 85 - QB ALA 363 far 0 63 0 - 7.1-11.5 HA GLU 114 - QB ALA 417 far 0 55 0 - 7.1-10.9 HA GLU 85 - QB ALA 63 far 0 63 0 - 7.5-11.7 HA TYR 52 - QB ALA 63 far 0 100 0 - 7.6-10.6 HA ALA 63 - QB ALA 117 far 0 64 0 - 7.9-14.0 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 8.7-10.7 HA GLU 114 - QB ALA 63 far 0 93 0 - 9.1-13.9 HA TYR 52 - QB ALA 417 far 0 64 0 - 9.6-14.3 HA GLU 85 - QB ALA 417 far 0 33 0 - 9.7-17.8 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 17 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 3.8-5.6 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 4.2-10.6 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 4.2-8.5 HG3 GLU 67 - HA GLN 364 far 0 60 0 - 4.2-8.1 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 5.0-10.0 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 5.4-8.7 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.5-8.1 QG GLU 54 - HA TYR 352 far 0 53 0 - 5.9-9.6 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 6.4-8.7 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 6.6-11.3 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.2-10.0 HB VAL 119 - HA TYR 352 far 0 62 0 - 8.7-13.1 HB VAL 119 - HA TYR 52 far 0 62 0 - 9.3-13.1 QG GLU 125 - HA TYR 352 far 0 50 0 - 9.4-21.1 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 9.8-22.1 QG GLU 125 - HA GLN 364 far 0 81 0 - 9.8-28.7 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 11 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.6 3.7=100 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 4.4-11.2 HA ARG 44 - HA GLN 364 far 0 99 0 - 5.8-7.8 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 6.6-11.1 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 7.0-15.9 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 7.1-10.9 HA ARG 44 - HA GLN 64 far 0 99 0 - 7.8-11.3 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 8.1-11.6 HG2 GLN 71 - HA GLN 364 far 0 83 0 - 8.2-13.5 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 9.2-15.1 HB3 ASP 120 - HA GLN 364 far 0 99 0 - 9.7-23.0 Violated in 4 structures by 0.00 A. Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA ALA 63 - HB2 GLN 364 far 15 85 18 - 3.1-8.9 HA PHE 50 - HB2 GLN 364 far 2 81 3 - 3.6-7.5 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 4.2-8.5 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 4.8-7.1 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.2-6.5 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 6.6-11.3 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.2-10.0 HD2 PRO 58 - HB2 GLN 364 far 0 60 0 - 9.7-13.4 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 6 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 64 - HB2 GLN 364 far 3 100 3 - 1.7-10.7 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 7.5-12.1 HA ARG 44 - HB2 GLN 364 far 0 99 0 - 7.6-10.1 HB3 ASP 120 - HB2 GLN 364 far 0 99 0 - 9.5-21.8 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 163 from c13no.peaks (3.92, 3.92, 58.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 65 + HA LEU 65 OK 100 100 - 100 Peak 164 from c13no.peaks (1.95, 3.92, 58.51 ppm; 3.97 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 65 - HA LEU 365 far 0 100 0 - 4.5-8.2 QB ARG 46 - HA LEU 65 far 0 78 0 - 6.7-8.8 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 8.2-17.0 HB2 LEU 93 - HA LEU 365 far 0 90 0 - 8.5-13.2 HB3 GLU 81 - HA LEU 65 far 0 99 0 - 8.9-16.9 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.4-14.8 QB ARG 46 - HA LEU 365 far 0 78 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 LEU 65 - HA LEU 365 far 0 100 0 - 5.4-8.0 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 7.7-12.7 HB3 LEU 93 - HA LEU 365 far 0 83 0 - 8.7-13.4 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.0-12.5 HB3 LEU 86 - HA LEU 365 far 0 97 0 - 9.3-14.2 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 9.6-14.5 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 7 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-3.3 3.7=100 HG LEU 65 - HA LEU 365 far 5 100 5 - 3.2-7.2 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 4.5-8.0 QD2 LEU 68 - HA LEU 65 far 0 98 0 - 4.6-6.9 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 5.4-8.5 QD2 LEU 68 - HA LEU 365 far 0 98 0 - 7.1-10.8 Violated in 1 structures by 0.00 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 2.6-3.9 4.0=100 QD1 LEU 65 - HA LEU 365 far 15 100 15 - 3.4-6.4 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 6.5-10.3 QD2 LEU 89 - HA LEU 365 far 0 90 0 - 6.7-11.1 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 6.9-11.6 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 6.9-9.2 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 7.2-9.7 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 8.2-11.7 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 8.5-11.1 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.95: * QD2 LEU 65 + HA LEU 65 OK 95 100 95 100 1.5-3.7 793=100, 2408/3.0=32, 2404/2386=30, 947/3.6=23...(16) QD2 LEU 65 - HA LEU 365 far 18 100 18 - 3.3-6.5 HG2 ARG 44 - HA LEU 65 far 10 99 10 - 3.0-8.6 HG2 ARG 44 - HA LEU 365 far 0 99 0 - 5.7-10.4 Violated in 1 structures by 0.01 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 365 far 7 87 8 - 3.9-9.2 HA LEU 65 - HB2 LEU 365 far 3 100 3 - 4.5-8.2 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 5.6-9.1 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 8.8-14.0 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 65 - HB2 LEU 365 far 0 100 0 - 3.8-8.0 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 5.5-11.2 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.4-10.1 HB3 LEU 86 - HB2 LEU 365 far 0 97 0 - 7.1-12.8 HB3 LEU 93 - HB2 LEU 365 far 0 83 0 - 7.4-11.6 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 7.9-13.2 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 8.9-12.2 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 65 - HB2 LEU 365 far 8 100 8 - 1.9-7.8 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 4.7-8.0 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 5.0-8.7 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.0-8.8 QG2 VAL 119 - HB2 LEU 365 far 0 99 0 - 8.9-14.5 QD2 LEU 68 - HB2 LEU 365 far 0 98 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 2 out of 11 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 OK 21 100 23 93 1.2-6.8 179/1.8=24, 2363/3.0=21, 2.1/174=19, 8282/3146=16...(25) QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 5.0-9.7 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 5.2-9.5 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 6.4-10.1 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 6.7-11.1 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 7.1-9.3 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 7.4-11.0 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.6-13.0 QD2 LEU 45 - HB2 LEU 365 far 0 73 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 65 + HB2 LEU 365 OK 40 100 43 95 1.4-5.6 180/1.8=22, 786/3.0=20, ~179=17, 2373/3.1=16...(25) HG2 ARG 44 - HB2 LEU 65 far 12 99 13 - 2.6-11.2 HG2 ARG 44 - HB2 LEU 365 far 0 99 0 - 7.6-12.4 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 5 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.4-2.9 3.0=100 HA LEU 89 - HB3 LEU 365 far 4 87 5 - 3.7-10.1 HA LEU 65 - HB3 LEU 365 far 0 100 0 - 5.4-8.0 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 5.7-8.8 HA ALA 116 - HB3 LEU 365 far 0 99 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 1 out of 9 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 65 - HB3 LEU 365 far 0 100 0 - 3.8-8.0 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 7.0-14.6 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.2-12.8 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 7.3-11.0 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 8.6-15.3 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.9-10.7 HB2 ARG 74 - HB3 LEU 65 far 0 71 0 - 9.6-14.3 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 10.0-15.3 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 2.2-3.0 3.0=100 HG LEU 65 - HB3 LEU 365 far 18 100 18 - 3.0-8.2 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 4.4-7.3 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 4.8-8.4 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 6.5-9.0 QD2 LEU 68 - HB3 LEU 365 far 0 98 0 - 7.8-11.8 QG2 VAL 119 - HB3 LEU 365 far 0 99 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.8 3.1=100 QD1 LEU 65 + HB3 LEU 365 OK 47 100 50 93 1.9-6.6 2357=24, 2363/3.0=20, 2.1/180=19, 2373/3.1=15...(27) QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 4.6-10.1 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 5.4-9.3 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 5.5-9.0 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 6.6-9.1 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 6.9-10.7 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 8.0-11.2 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 2 out of 5 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.0-3.1 3.1=100 QD2 LEU 65 + HB3 LEU 365 OK 38 100 40 95 1.7-6.8 2.1/179=23, 174/1.8=20, 786/3.0=19, 2371=16...(30) HG2 ARG 44 - HB3 LEU 65 far 10 99 10 - 3.6-10.4 HG2 ARG 44 - HB3 LEU 365 far 0 99 0 - 7.0-12.6 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 14 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 QB ARG 66 - HA ARG 366 poor 12 100 20 58 1.8-4.5 2425/8234=13, 2.1/183=12, 185=12, 3.2/184=8...(13) HB3 PRO 109 - HA GLU 413 far 1 34 3 - 1.9-14.5 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 3.8-10.1 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 4.7-9.2 HG LEU 96 - HA GLU 413 far 0 50 0 - 5.6-16.8 QB ARG 66 - HA GLU 413 far 0 58 0 - 6.3-13.0 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.7-8.5 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 7.3-12.4 QB ARG 66 - HA GLU 113 far 0 58 0 - 8.0-11.9 HG LEU 96 - HA GLU 113 far 0 50 0 - 8.1-14.4 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 8.1-14.5 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 8.1-14.4 HG2 ARG 103 - HA GLU 413 far 0 29 0 - 9.3-23.6 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 2 out of 18 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-3.4 3.4=100 QG ARG 66 + HA ARG 366 OK 35 100 40 88 1.6-4.7 2417=22, 8283/6.3=21, 2411/8234=17, 2.5/184=15...(22) QG ARG 66 - HA GLU 413 far 0 58 0 - 4.4-12.8 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.2-8.9 QG ARG 74 - HA ARG 66 far 0 100 0 - 6.7-9.7 QG ARG 66 - HA GLU 113 far 0 58 0 - 7.2-12.4 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.3-11.4 QB ALA 95 - HA ARG 66 far 0 81 0 - 7.5-11.3 QB ALA 43 - HA ARG 366 far 0 87 0 - 7.7-11.5 QB ALA 95 - HA GLU 413 far 0 40 0 - 8.2-11.3 QG ARG 48 - HA ARG 366 far 0 65 0 - 8.4-11.3 QB ALA 95 - HA GLU 113 far 0 40 0 - 8.7-10.7 HG12 ILE 100 - HA GLU 413 far 0 49 0 - 8.8-18.4 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.0-10.8 HG LEU 45 - HA ARG 66 far 0 73 0 - 9.0-14.5 QG ARG 74 - HA ARG 366 far 0 100 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 11 assignments used, quality = 0.98: * HD2 ARG 66 + HA ARG 66 OK 97 100 98 100 3.2-4.1 5.3=70, ~942=48, 2441/3.0=47, 1.8/1292=44...(14) HD2 ARG 66 + HA ARG 366 OK 46 100 50 92 1.8-4.7 3150/8234=26, 2.5/2417=24, 1.8/1292=21, 1290=20...(17) HA CYS 69 - HA ARG 66 poor 15 65 23 - 4.3-6.8 HB2 PHE 92 - HA GLU 413 far 8 50 15 - 3.7-10.0 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 4.9-12.3 HA CYS 69 - HA ARG 366 far 0 65 0 - 5.0-7.5 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 6.4-13.3 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.6-9.2 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 7.2-10.2 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 8.0-14.1 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 2 out of 10 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.2 2.5=100 HA ARG 66 + QB ARG 366 OK 22 100 30 75 1.8-4.5 8234/2425=17, 183/2.1=16, 184/3.2=11, 182=10...(20) HA LEU 62 - QB ARG 66 far 0 85 0 - 4.6-7.0 HA LEU 62 - QB ARG 366 far 0 85 0 - 4.8-7.7 HA LYS 80 - QB ARG 66 far 0 97 0 - 4.8-9.0 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 6.1-11.6 HA GLU 113 - QB ARG 366 far 0 100 0 - 6.3-13.0 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 7.1-9.9 HA GLU 113 - QB ARG 66 far 0 100 0 - 8.0-11.9 HA LYS 80 - QB ARG 366 far 0 97 0 - 8.0-12.0 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 2.0-2.0 2.1=100 QG ARG 66 - QB ARG 366 far 15 100 15 - 2.0-6.0 QG ARG 74 - QB ARG 66 far 0 100 0 - 5.4-8.0 QB ALA 43 - QB ARG 366 far 0 87 0 - 5.8-10.3 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.1-9.4 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.1-10.2 QG ARG 48 - QB ARG 366 far 0 65 0 - 7.3-10.4 QB ALA 95 - QB ARG 366 far 0 81 0 - 7.8-9.6 QG ARG 74 - QB ARG 366 far 0 100 0 - 7.9-10.3 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.2-11.3 HG LEU 45 - QB ARG 66 far 0 73 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 2 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-2.7 3.2=100 HD2 ARG 66 + QB ARG 366 OK 25 100 33 77 1.3-6.2 2416/2.1=14, 184/2.5=13, 1.8/2428=12, 3150/3145=10...(19) HA CYS 69 - QB ARG 366 far 8 65 13 - 2.7-6.3 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.1-7.9 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 6.0-11.3 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.6-10.0 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 7.1-8.8 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.94 A increased from 3.32 A): 2 out of 10 assignments used, quality = 0.90: * HG2 GLU 67 + HA GLU 67 OK 75 100 75 100 2.7-4.2 4.1=89, 1.8/191=78, 950/3.0=52, 2477/3.6=40...(9) HG3 GLU 60 + HA GLU 60 OK 61 70 88 100 2.7-3.9 3.7=100 HG3 GLU 60 - HA GLU 360 far 2 70 3 - 4.0-8.5 HB2 PRO 58 - HA GLU 360 far 0 72 0 - 4.5-10.9 HG2 GLU 67 - HA GLU 367 far 0 100 0 - 6.3-9.9 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 6.9-8.5 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.2-12.0 HG2 GLU 67 - HA GLU 360 far 0 91 0 - 8.3-11.4 HG2 GLU 76 - HA GLU 367 far 0 95 0 - 8.9-13.7 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.82 A increased from 3.60 A): 1 out of 24 assignments used, quality = 0.89: * HG3 GLU 67 + HA GLU 67 OK 89 100 90 99 2.9-3.8 1364=85, 2468/3.0=43, 1.8/190=39, 2476/3.6=33...(9) HG3 GLU 113 - HA GLU 360 far 1 47 3 - 3.3-17.0 HB2 GLN 64 - HA GLU 60 far 0 49 0 - 4.2-7.3 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 5.2-8.5 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 5.4-8.0 HG3 GLU 67 - HA GLU 367 far 0 100 0 - 5.8-8.5 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 5.8-10.9 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.0-8.4 HB VAL 119 - HA GLU 360 far 0 78 0 - 6.4-15.0 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 6.8-14.7 HG3 GLU 113 - HA GLU 367 far 0 57 0 - 6.8-18.5 HB2 GLN 64 - HA GLU 367 far 0 60 0 - 8.7-12.8 HG3 GLU 76 - HA GLU 367 far 0 57 0 - 8.7-14.2 HG2 PRO 97 - HA GLU 360 far 0 47 0 - 8.7-12.2 HG3 GLU 67 - HA GLU 360 far 0 91 0 - 8.8-11.8 HB VAL 119 - HA GLU 60 far 0 78 0 - 8.8-14.9 HG2 PRO 40 - HA GLU 367 far 0 95 0 - 8.8-12.4 QG GLU 54 - HA GLU 360 far 0 86 0 - 9.0-13.3 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 9.2-20.2 QG GLU 54 - HA GLU 60 far 0 86 0 - 9.4-12.8 HB2 PRO 38 - HA GLU 67 far 0 95 0 - 9.5-14.7 HG3 GLU 67 - HA GLU 60 far 0 91 0 - 9.5-12.5 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 9.6-18.1 HG3 GLU 85 - HA GLU 67 far 0 100 0 - 9.8-14.4 Violated in 4 structures by 0.06 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 7 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLN 71 - HA LEU 68 poor 20 78 48 53 2.4-5.2 3.1/2516=33, 2.5/2488=27, 987/3.6=4 HB2 LEU 68 - HA LEU 368 far 0 100 0 - 5.9-10.6 QG GLU 90 - HA LEU 368 far 0 76 0 - 6.6-13.4 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.6-9.3 QB GLN 71 - HA LEU 368 far 0 78 0 - 7.8-11.7 HB3 GLN 64 - HA LEU 368 far 0 78 0 - 8.2-12.4 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 6 assignments used, quality = 1.00: * HG LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.8 3.7=100 QG PRO 38 - HA LEU 68 far 0 99 0 - 5.3-10.1 HG LEU 68 - HA LEU 368 far 0 100 0 - 6.8-12.3 HB2 GLU 41 - HA LEU 68 far 0 96 0 - 7.5-11.8 HB2 GLU 41 - HA LEU 368 far 0 96 0 - 7.6-10.0 HB2 GLU 81 - HA LEU 68 far 0 68 0 - 7.9-15.1 Violated in 2 structures by 0.01 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 2.6-3.9 3.9=97, 2.1/196=85, 971/2.9=61, ~970=33...(10) QD1 LEU 68 - HA LEU 368 far 0 100 0 - 6.3-11.1 Violated in 1 structures by 0.00 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 6 assignments used, quality = 0.88: * QD2 LEU 68 + HA LEU 68 OK 88 100 90 98 1.6-3.3 809=79, 2.1/195=49, 970/2.9=39, ~971=23...(11) QD2 LEU 68 - HA LEU 368 far 0 100 0 - 6.3-11.5 HG LEU 65 - HA LEU 368 far 0 98 0 - 7.5-12.4 HG LEU 65 - HA LEU 68 far 0 98 0 - 7.6-10.8 Violated in 4 structures by 0.03 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.4-3.0 3.0=100 HA ALA 43 + HB2 LEU 68 OK 41 83 53 95 2.1-6.0 ~2504=50, ~1528=48, 1582/3.1=45, ~1633=42...(7) HA LEU 68 - HB2 LEU 368 far 0 100 0 - 5.9-10.6 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 6.7-9.3 HA2 GLY 39 - HB2 LEU 68 far 0 100 0 - 8.3-12.0 HA ALA 43 - HB2 LEU 368 far 0 83 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 5.5-10.7 HG LEU 68 - HB2 LEU 368 far 0 100 0 - 5.7-12.4 HB2 GLU 41 - HB2 LEU 68 far 0 96 0 - 7.5-12.0 HB2 GLU 81 - HB2 LEU 68 far 0 68 0 - 9.8-17.0 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 3 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 68 - HB2 LEU 368 far 0 100 0 - 5.0-9.7 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 5 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 68 - HB2 LEU 368 far 0 100 0 - 4.3-11.0 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.7-9.6 HG LEU 65 - HB2 LEU 368 far 0 98 0 - 5.8-12.0 Violated in 0 structures by 0.00 A. Peak 202 from c13no.peaks (3.12, 3.12, 63.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 69 + HA CYS 69 OK 100 100 - 100 Peak 203 from c13no.peaks (2.60, 3.12, 63.60 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.2-2.9 3.0=100 HD3 ARG 44 - HA CYS 69 poor 11 99 35 31 2.6-6.8 1799/6.1=7, 984/2.9=7, ~1804=6, 2498/6.3=6...(7) HD3 ARG 44 - HA CYS 369 far 0 99 0 - 5.1-9.4 HB2 CYS 69 - HA CYS 369 far 0 100 0 - 5.4-9.7 HG2 MET 83 - HA CYS 69 far 0 99 0 - 8.2-12.0 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 4 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 - 5.6-9.5 HG3 GLN 64 - HA CYS 369 far 0 68 0 - 7.4-12.2 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 9.7-13.2 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 2.2-2.9 3.0=100 HD2 ARG 66 - HB2 CYS 369 lone 1 65 35 4 1.7-5.6 5.3/2546=1, 2436/200=1 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.3-9.3 HA CYS 69 - HB2 CYS 369 far 0 100 0 - 5.4-9.7 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.9-13.0 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 5 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 - 4.3-7.8 HG3 GLN 64 - HB2 CYS 369 far 0 68 0 - 6.3-11.4 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 9.0-12.2 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 369 lone 1 65 38 2 1.4-5.2 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 4.8-7.7 HA CYS 69 - HB3 CYS 369 far 0 100 0 - 5.6-9.5 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 6 99 25 25 1.9-8.1 ~1804=6, 1799/6.0=5, 984/986=5, 203/3.0=4...(7) HB2 CYS 69 - HB3 CYS 369 far 0 100 0 - 4.3-7.8 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 5.2-8.4 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.0-11.0 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 9.0-11.9 HG2 MET 83 - HB3 CYS 369 far 0 99 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.2 2.5=100 QG PRO 75 - HA ARG 70 far 0 99 0 - 3.8-6.2 QB ARG 70 - HA ARG 370 far 0 100 0 - 4.3-6.4 QB GLU 76 - HA ARG 70 far 0 96 0 - 5.3-8.7 QG PRO 75 - HA ARG 370 far 0 99 0 - 5.4-10.8 QB GLU 76 - HA ARG 370 far 0 96 0 - 6.6-9.9 QB GLN 82 - HA ARG 70 far 0 83 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.90 A increased from 3.67 A): 2 out of 9 assignments used, quality = 0.70: * HG3 ARG 70 + HA ARG 70 OK 55 100 55 100 3.5-3.8 3.9=100 ?HB3 LEU 73 + HA ARG 70 OK 34 59 90 64 1.8-3.3 997/2610=64 HG3 ARG 70 - HA ARG 370 far 0 100 0 - 4.6-6.4 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 5.2-9.0 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.5-8.7 QB ALA 63 - HA ARG 370 far 0 81 0 - 7.9-11.7 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.0-10.5 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 8.3-11.0 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 1 out of 4 assignments used, quality = 0.72: * HD2 ARG 70 + HA ARG 70 OK 72 100 73 100 1.7-3.2 1.8/1188=71, 3.0/1193=56, 2578=39, 3.0/213=33...(15) HA LEU 73 - HA ARG 70 far 0 99 0 - 4.2-5.6 HA LEU 73 - HA ARG 370 far 0 99 0 - 5.0-6.4 HD2 ARG 70 - HA ARG 370 far 0 100 0 - 6.6-8.6 Violated in 0 structures by 0.00 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 2.1-2.2 2.5=100 HA ARG 70 - QB ARG 370 far 0 100 0 - 4.3-6.4 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 17 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 70 far 0 68 0 - 5.0-9.0 HB2 ARG 44 - QB ARG 370 far 0 68 0 - 5.7-8.3 HG3 ARG 70 - QB ARG 370 far 0 100 0 - 6.2-7.8 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.2-7.9 QB ALA 63 - QB ARG 370 far 0 81 0 - 6.4-10.2 HB3 LEU 68 - QB ARG 370 far 0 95 0 - 6.9-8.9 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.6-9.8 QB ALA 63 - QB ARG 70 far 0 81 0 - 8.5-10.8 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 8.7-12.7 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.8-13.7 QB ALA 63 - HB2 GLU 353 far 0 64 0 - 8.9-13.7 QB ALA 117 - HB2 GLU 353 far 0 85 0 - 9.0-17.6 HB2 LEU 96 - HB2 GLU 353 far 0 74 0 - 9.4-13.6 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 71 + HA GLN 71 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 33 33 - 100 Peak 220 from c13no.peaks (2.14, 3.98, 59.02 ppm; 2.92 A): 1 out of 17 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 85 - HA GLN 82 poor 14 45 30 - 2.0-4.8 HG3 MET 83 - HA GLN 82 far 0 56 0 - 4.7-7.5 QB GLU 85 - HA GLN 382 far 0 45 0 - 5.8-12.2 QG GLU 90 - HA GLN 382 far 0 59 0 - 5.8-12.3 HG3 MET 83 - HA GLN 382 far 0 56 0 - 6.3-12.0 QB GLU 67 - HA GLN 71 far 0 85 0 - 6.4-8.9 QB GLU 67 - HA GLN 371 far 0 85 0 - 6.5-12.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 6.6-8.5 QB GLN 71 - HA GLN 371 far 0 100 0 - 7.4-11.0 QG GLU 90 - HA GLN 82 far 0 59 0 - 8.6-12.6 HG3 MET 83 - HA GLN 71 far 0 98 0 - 8.8-11.2 QB GLU 67 - HA GLN 82 far 0 44 0 - 9.0-15.9 HB2 LEU 68 - HA GLN 371 far 0 78 0 - 9.1-12.8 QG GLU 90 - HA GLN 371 far 0 100 0 - 9.1-14.7 HG3 MET 83 - HA GLN 371 far 0 98 0 - 9.5-13.4 QB GLU 85 - HA GLN 71 far 0 87 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.4-3.8 3.9=100 HA ARG 44 - HA GLN 71 far 0 65 0 - 7.0-10.0 HA ARG 44 - HA GLN 371 far 0 65 0 - 7.3-10.4 HG2 GLN 71 - HA GLN 371 far 0 100 0 - 7.4-14.1 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 14 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 4.6-6.1 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 5.7-10.2 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 6.4-9.9 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 6.8-12.2 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 7.1-11.2 HA GLN 71 - QB GLN 371 far 0 100 0 - 7.4-11.0 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 7.5-11.7 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.6-11.6 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.0-10.2 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.3-11.6 HD2 PRO 75 - QB GLN 371 far 0 81 0 - 8.6-12.1 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 9.0-14.3 QA GLY 127 - HB3 GLN 364 far 0 84 0 - 9.6-32.3 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 2.1-2.5 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.4-3.0 3.0=100 HG2 GLN 64 - HB3 GLN 364 far 2 70 3 - 2.8-12.2 HA ARG 44 - QB GLN 71 far 0 65 0 - 4.1-7.6 HA ARG 44 - QB GLN 371 far 0 65 0 - 4.7-9.0 HG2 GLN 71 - QB GLN 371 far 0 100 0 - 5.9-12.7 HA ARG 44 - HB3 GLN 364 far 0 54 0 - 6.6-9.7 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 7.3-11.4 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 9.2-11.9 HB3 ASP 120 - HB3 GLN 364 far 0 82 0 - 9.5-22.9 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 2 assignments used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-2.5 3.0=100 HB2 TRP 72 - HA TRP 372 far 0 100 0 - 6.6-10.8 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 1 out of 7 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-2.6 3.0=100 QB PRO 40 - HA TRP 72 poor 14 65 55 39 2.1-5.9 1567/4.6=22, 230/3.0=10, ~10=9, 251/6.4=3 QB PRO 40 - HA TRP 372 far 0 65 0 - 6.0-10.1 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 6.7-14.2 HA ARG 44 - HA TRP 72 far 0 57 0 - 7.4-9.8 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 7.7-11.5 HB3 TRP 72 - HA TRP 372 far 0 100 0 - 8.3-12.3 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.3-2.5 3.0=100 HA TRP 72 - HB2 TRP 372 far 0 100 0 - 6.6-10.8 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): 1 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 poor 19 65 78 37 1.7-4.9 1567/3.9=22, ~10=10, 227/3.0=6, 251/5.3=4 HA ARG 44 - HB2 TRP 72 far 0 57 0 - 6.2-8.5 HB3 TRP 72 - HB2 TRP 372 far 0 100 0 - 6.6-11.3 QB PRO 40 - HB2 TRP 372 far 0 65 0 - 6.9-11.7 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 7.2-15.6 HA ARG 44 - HB2 TRP 372 far 0 57 0 - 8.4-12.8 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.7-11.6 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 2 assignments used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.3-2.6 3.0=100 HA TRP 72 - HB3 TRP 372 far 0 100 0 - 8.3-12.3 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 - 6.6-11.3 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 2.2-2.6 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 89 92 100 97 2.3-3.0 752/3.0=63, 998/3.6=44, 239=37, 1920/4.1=36...(8) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 6.7-10.1 Violated in 0 structures by 0.00 A. Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 5 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.6 4.3=93, 3.0/2650=65, 2.1/1922=59, 1936/3.0=53...(34) ?HB3 LEU 73 + HA LEU 73 OK 97 98 100 99 2.3-3.0 754/3.0=94, 2634/6.1=39, 2636/6.1=39, 1931/4.1=38...(8) HG LEU 73 - HA LEU 373 far 0 100 0 - 5.1-8.7 QD1 LEU 45 - HA LEU 73 far 0 63 0 - 6.9-11.8 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 2.1-3.7 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 29 39 100 73 2.3-3.0 755/3.0=32, 283/1853=19, 1777/4.1=15, 1002/3.6=15...(7) QD1 LEU 73 - HA LEU 373 far 5 100 5 - 4.2-6.2 HB3 ARG 44 - HA LEU 73 far 0 93 0 - 6.4-9.2 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 3.1-4.1 4.1=100 QD2 LEU 73 - HA LEU 373 far 0 99 0 - 5.0-8.1 Violated in 4 structures by 0.01 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 3 out of 10 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.6 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 90 92 100 98 2.3-3.0 3.0/752=65, 3.6/998=47, 235=47, 4.1/1920=38...(8) HD2 ARG 70 + HB2 LEU 373 OK 43 99 45 97 2.5-6.3 ~2567=57, ~3646=54, ~2572=51, ~2574=37...(14) HD2 ARG 70 -?HB3 LEU 73 poor 18 89 20 - 3.0-6.5 HD2 ARG 70 -?HB3 LEU 373 far 16 89 18 - 3.5-6.0 HD2 ARG 70 - HB2 LEU 73 far 10 99 10 - 4.1-7.4 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 6.7-10.1 QD ARG 46 - HB2 LEU 73 far 0 85 0 - 9.3-13.8 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 9 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 95 98 100 98 1.8-1.8 754/4.0=78, 1931/3.1=41, 236/2.9=40, 2634/7.3=27...(8) HG LEU 73 +?HB3 LEU 73 OK 88 92 100 95 2.2-3.0 1936/752=45, 1910=44, 2.1/1920=42, 2.1/243=40...(9) HG LEU 73 - HB2 LEU 373 far 3 100 3 - 4.0-8.0 QD1 LEU 45 - HB2 LEU 73 far 0 63 0 - 6.9-11.0 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 3 out of 10 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 89 92 100 97 1.9-3.2 1928/752=56, 1920=44, 2.1/1910=41, 2.1/243=41...(10) ?HB3 LEU 73 + HB2 LEU 73 OK 27 39 100 68 1.8-1.8 755/4.0=25, 237/2.9=18, 1777/3.1=16, 1915/3.0=15...(7) QD1 LEU 73 - HB2 LEU 373 poor 20 100 38 53 2.9-5.0 1930/3.1=24, ~1930=15, ~1930=8, 1929/4.6=7...(8) QD1 LEU 73 -?HB3 LEU 373 far 14 92 15 - 3.7-5.9 HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 5.2-8.8 HB3 ARG 44 - HB2 LEU 373 far 0 93 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 1.9-2.9 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 89 100 96 2.0-2.4 4.7/752=51, 2.1/1910=43, 2.1/1920=43, 1001/998=37...(9) QD2 LEU 73 - HB2 LEU 373 far 12 99 13 - 3.3-7.1 QD2 LEU 73 -?HB3 LEU 373 far 2 89 3 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 244 from c13no.peaks (4.35, 4.35, 64.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HA PRO 75 OK 100 100 - 100 Peak 245 from c13no.peaks (2.09, 4.35, 64.12 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 QB PRO 75 - HA PRO 375 far 0 100 0 - 7.2-12.0 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 8.9-13.2 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 75 far 0 100 0 - 4.8-5.5 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.1-8.0 QB GLU 76 - HA PRO 375 far 0 100 0 - 5.2-10.3 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.9-10.5 QB GLN 82 - HA PRO 375 far 0 96 0 - 7.1-14.6 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 7.3-10.9 QG PRO 75 - HA PRO 375 far 0 100 0 - 7.4-12.2 QB ARG 70 - HA PRO 375 far 0 99 0 - 7.6-11.3 HB2 GLU 81 - HA PRO 375 far 0 65 0 - 8.6-19.4 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 - 7.2-12.0 Violated in 0 structures by 0.00 A. Peak 248 from c13no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 249 from c13no.peaks (1.99, 2.09, 32.40 ppm; 2.47 A): 1 out of 10 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 100 100 2.0-2.0 2.0=100 QB GLU 76 - QB PRO 75 far 0 100 0 - 3.2-4.3 QB GLU 76 - QB PRO 375 far 0 100 0 - 3.2-8.6 QB ARG 70 - QB PRO 75 far 0 99 0 - 4.3-7.0 QB GLN 82 - QB PRO 375 far 0 96 0 - 4.5-14.0 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 5.7-11.5 QB ARG 70 - QB PRO 375 far 0 99 0 - 5.9-10.0 QG PRO 75 - QB PRO 375 far 0 100 0 - 6.2-10.4 QB GLN 82 - QB PRO 75 far 0 96 0 - 6.3-11.1 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 9.8-18.5 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 QB GLU 76 - HA GLU 376 far 0 100 0 - 3.7-12.9 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.2-4.6 QB GLN 82 - HA GLU 376 far 0 99 0 - 6.0-17.6 QG PRO 75 - HA GLU 376 far 0 100 0 - 6.1-9.8 QB ARG 70 - HA GLU 76 far 0 96 0 - 7.5-10.3 QB GLN 82 - HA GLU 76 far 0 99 0 - 8.5-11.7 QB ARG 70 - HA GLU 376 far 0 96 0 - 8.6-10.6 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 8.9-14.2 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 5 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 76 - QB GLU 376 far 0 100 0 - 3.7-12.9 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 6.7-10.5 HA GLU 67 - QB GLU 376 far 0 85 0 - 8.3-12.4 HA GLU 67 - QB GLU 76 far 0 85 0 - 9.6-13.1 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 6 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 - 4.2-10.7 HB VAL 77 - HA VAL 377 far 0 100 0 - 5.4-11.3 HG3 GLU 41 - HA VAL 77 far 0 100 0 - 8.3-20.2 HG3 GLU 81 - HA VAL 377 far 0 60 0 - 8.6-16.9 HB2 MET 83 - HA VAL 377 far 0 60 0 - 8.7-13.4 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 7 assignments used, quality = 0.98: * QG1 VAL 77 + HA VAL 77 OK 95 100 95 100 2.4-2.8 672=100, 2763/2.9=37, 2764/3.6=29, ~1737=20...(10) QG2 VAL 77 + HA VAL 77 OK 62 89 70 99 1.9-3.0 3.2=84, 2.1/672=63, 1737/2.9=42, 1738/3.6=26...(12) QG1 VAL 77 - HA VAL 377 far 0 100 0 - 4.0-8.6 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 4.2-10.6 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 5.2-12.4 QD2 LEU 86 - HA VAL 377 far 0 95 0 - 9.4-13.0 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 = 0.95: QG1 VAL 77 + HA VAL 77 OK 83 89 95 98 2.4-2.8 672=89, 1028/2.9=35, 2764/3.6=26, ~1737=20...(10) * QG2 VAL 77 + HA VAL 77 OK 70 100 70 99 1.9-3.0 3.2=84, 2.1/672=63, 1737/2.9=47, 1738/3.6=30...(12) QG1 VAL 77 - HA VAL 377 far 0 89 0 - 4.0-8.6 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 4.2-10.6 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 5.2-12.4 QD2 LEU 86 - HA VAL 377 far 0 100 0 - 9.4-13.0 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 VAL 77 - HB VAL 377 far 0 100 0 - 5.4-11.3 HB2 SER 79 - HB VAL 77 far 0 83 0 - 5.5-10.0 HA SER 79 - HB VAL 77 far 0 83 0 - 6.0-8.8 HA SER 79 - HB VAL 377 far 0 83 0 - 6.3-11.6 HB2 SER 79 - HB VAL 377 far 0 83 0 - 7.1-13.2 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 - 3.0-8.2 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 3.8-10.0 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 4.2-11.0 QD2 LEU 86 - HB VAL 377 far 0 95 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 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 - 3.0-8.2 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 3.8-10.0 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 4.2-11.0 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 94 100 95 99 2.2-3.6 3.8=82, 2816/3.0=68, 2830/3.6=35, 3.0/273=35...(11) QE MET 83 + HA ARG 78 OK 75 100 78 97 3.2-4.0 1645/3.0=61, 1025/2.9=50, 1034/3.6=34, 1642/5.4=24...(13) QD LYS 80 - HA ARG 378 far 0 65 0 - 4.0-9.2 QD LYS 80 - HA ARG 78 far 0 65 0 - 4.8-7.6 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 4.8-8.1 QB LEU 84 - HA ARG 378 far 0 95 0 - 8.1-12.4 QE MET 83 - HA ARG 378 far 0 100 0 - 8.1-11.3 QB LEU 84 - HA ARG 78 far 0 95 0 - 8.4-10.3 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 9.3-14.9 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 9.5-14.2 HG2 ARG 70 - HA ARG 78 far 0 73 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 1 out of 4 assignments used, quality = 0.97: * HD2 ARG 78 + HA ARG 78 OK 97 100 98 100 1.8-4.7 5.4=72, 2835/2.9=56, 2839/3.6=50, ~2816=49...(10) HE2 LYS 80 - HA ARG 78 far 2 87 3 - 4.8-6.7 HE2 LYS 80 - HA ARG 378 far 0 87 0 - 7.0-12.7 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 8.5-15.7 Violated in 1 structures by 0.01 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 1.8-4.7 5.4=100 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 9.3-16.4 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 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.4-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 13 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-2.8 2.9=100 QE MET 83 + HB2 ARG 78 OK 94 100 95 100 1.8-4.1 1645/1.8=92, 1642/3.5=52, 1025/4.1=44, 1034/4.6=31...(13) QD LYS 80 - HB2 ARG 378 far 2 65 3 - 2.0-7.7 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 4.5-9.5 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.2-8.9 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 6.8-11.3 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 7.3-9.9 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 7.5-12.2 QE MET 83 - HB2 ARG 378 far 0 100 0 - 7.6-11.0 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 9.0-14.4 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 9.3-13.4 HG2 ARG 70 - HB2 ARG 378 far 0 73 0 - 9.4-12.2 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 2.0-3.8 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 7 87 8 - 5.1-8.1 HE2 LYS 80 - HB2 ARG 378 far 2 87 3 - 5.0-11.1 HD2 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.1-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 4.8-9.0 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 7.5-13.3 QB ARG 66 - HA LYS 380 far 0 96 0 - 8.0-12.0 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.98 A increased from 3.75 A): 1 out of 5 assignments used, quality = 0.93: * HG2 LYS 80 + HA LYS 80 OK 93 100 93 100 2.0-4.2 3.7=100 QB ALA 43 - HA LYS 80 far 0 95 0 - 8.8-11.9 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 8.8-14.0 Violated in 2 structures by 0.01 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 1 out of 12 assignments used, quality = 0.89: * QD LYS 80 + HA LYS 80 OK 89 100 90 99 1.7-3.6 741=61, 2.5/285=42, 2.5/731=40, 2896/3.6=34...(14) QB LEU 84 - HA LYS 80 far 9 93 10 - 3.0-7.0 HG2 ARG 70 - HA LYS 80 far 7 100 8 - 3.5-7.0 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 5.5-12.2 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 6.6-9.3 QB LEU 84 - HA LYS 380 far 0 93 0 - 6.6-10.0 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 6.7-13.6 QD LYS 80 - HA LYS 380 far 0 100 0 - 8.1-11.7 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 8.1-11.4 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 9.2-12.9 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 5 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 1.9-4.5 727=100, 2.5/284=89, 1.8/731=76, 2868/3.0=74...(13) HD2 ARG 78 - HA LYS 380 far 4 87 5 - 4.6-10.1 HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.2-9.9 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 7.6-12.6 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 7.6-14.0 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 2.2-2.9 3.0=100 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 5.4-10.0 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.0-9.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 7.3-12.4 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.5-13.3 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 8.8-12.8 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 2.0-3.5 3.3=100 HG2 ARG 78 - HB2 LYS 380 far 3 65 5 - 3.1-11.4 QB LEU 84 - HB2 LYS 80 far 2 93 3 - 3.3-7.9 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 3.8-7.2 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 5.6-14.2 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 6.7-10.0 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 8.7-11.4 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 8.9-13.3 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 6 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.5-4.3 4.8=100 HD2 ARG 78 - HB2 LYS 380 poor 17 87 20 - 2.7-9.8 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 8.0-14.0 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 8.1-12.7 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 8.4-11.7 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 8.8-15.1 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 QB GLN 82 - HA GLU 381 far 0 92 0 - 3.9-10.1 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.9-5.3 QG PRO 75 - HA GLU 81 far 0 65 0 - 5.3-11.0 HB2 GLU 113 - HA GLU 381 far 0 100 0 - 6.7-17.7 QG PRO 75 - HA GLU 381 far 0 65 0 - 7.0-16.2 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 8.2-13.5 QB GLU 76 - HA GLU 381 far 0 76 0 - 8.3-15.6 QB GLU 76 - HA GLU 81 far 0 76 0 - 8.4-12.6 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 ARG 74 - HA GLU 81 far 4 87 5 - 2.6-7.0 HB3 GLU 113 - HA GLU 381 far 0 81 0 - 7.5-17.8 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 7.7-13.7 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 7.7-13.4 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.1-13.6 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 8 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.5-3.8 3.8=100 HG2 GLU 85 - HA GLU 81 far 8 65 13 - 3.5-6.5 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.6-6.4 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 4.7-8.5 QG GLN 82 - HA GLU 381 far 0 63 0 - 5.2-11.6 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 9.0-14.7 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 9.3-13.7 HG2 GLU 76 - HA GLU 381 far 0 57 0 - 9.6-16.8 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 20 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.3-2.5 3.0=100 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 4.0-16.6 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 4.8-10.0 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 5.0-9.3 HD3 PRO 58 - HB3 GLU 60 far 0 81 0 - 5.3-7.6 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.6-6.8 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 6.0-9.2 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 6.1-11.0 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 6.5-10.5 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.6-10.4 HA GLU 81 - HB2 GLU 413 far 0 67 0 - 6.7-17.7 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 7.5-12.3 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 7.8-9.7 QA GLY 128 - HB3 GLU 360 far 0 96 0 - 8.2-28.5 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 8.2-13.5 QA GLY 128 - HB2 GLU 113 far 0 66 0 - 8.6-23.1 HD2 PRO 126 - HB3 GLU 360 far 0 92 0 - 9.0-28.3 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 9.4-14.7 HD3 PRO 112 - HB2 GLU 381 far 0 65 0 - 9.6-16.6 HD3 PRO 58 - HB2 GLU 413 far 0 52 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 296 from c13no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from c13no.peaks (1.94, 2.01, 29.28 ppm; 2.40 A): 2 out of 23 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 ARG 74 - HB2 GLU 81 far 0 87 0 - 4.5-8.4 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 5.5-19.3 HB2 LEU 93 - HB2 GLU 413 far 0 63 0 - 5.5-15.1 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 5.6-18.1 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 5.8-17.4 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 5.9-11.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 5.9-14.8 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 6.7-10.0 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 6.8-17.8 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.1-11.9 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.6-10.2 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 7.7-15.0 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.0-14.9 HB3 GLU 125 - HB3 GLU 360 far 0 96 0 - 8.3-26.5 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 8.4-17.4 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.7-14.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.0-14.7 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 9.5-22.6 QB ARG 46 - HB3 GLU 360 far 0 86 0 - 9.8-13.5 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.8-13.4 HB3 GLN 101 - HB3 GLU 360 far 0 92 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 21 assignments used, quality = 0.98: * HG2 GLU 81 + HB2 GLU 81 OK 90 100 95 94 2.3-2.9 2.9=91, 1052/1050=25, 2911/4.6=12, 1.8/495=5 HG2 GLU 60 + HB3 GLU 60 OK 77 92 88 96 2.3-3.0 3.0=82, 2227/3.0=35, 2231/1767=21, 2245/2251=17...(10) HG2 GLU 60 - HB3 GLU 360 far 9 92 10 - 1.5-9.0 HG2 GLU 85 - HB2 GLU 81 far 2 65 3 - 1.9-7.9 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 3.2-9.1 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 3.4-12.4 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 3.5-6.5 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 3.5-19.4 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 4.2-16.0 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 4.3-9.6 QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.5-7.1 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 5.5-7.6 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 6.1-20.3 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 6.9-15.8 HG2 GLU 60 - HB2 GLU 413 far 0 61 0 - 7.6-19.7 HG2 GLU 85 - HB2 GLU 413 far 0 37 0 - 7.8-15.4 HG2 GLU 81 - HB2 GLU 413 far 0 67 0 - 8.4-20.2 QG GLN 82 - HB2 GLU 413 far 0 35 0 - 8.5-19.6 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 9.2-14.5 QG GLN 82 - HB2 GLU 113 far 0 35 0 - 9.4-19.1 QG GLN 107 - HB2 GLU 113 far 0 47 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-2.6 3.0=100 HA GLU 81 - HB2 ARG 74 far 4 86 5 - 2.6-7.0 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 4.0-17.6 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 5.8-11.0 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.8-7.5 QA GLY 128 - HB3 GLU 113 far 0 46 0 - 7.1-23.3 HA GLU 81 - HB3 GLU 413 far 0 47 0 - 7.5-17.8 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 7.6-13.4 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 7.7-13.7 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 7.7-13.4 HD3 PRO 112 - HB3 GLU 381 far 0 65 0 - 7.9-15.8 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 8.2-13.0 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 8.6-15.1 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 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 381 far 0 92 0 - 2.5-11.8 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 2.7-17.8 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 3.5-5.9 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.0-5.5 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 4.2-7.9 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 4.5-8.4 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 4.8-11.2 HG LEU 93 - HB3 GLU 413 far 0 37 0 - 5.1-17.5 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 5.4-12.0 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 5.5-8.1 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 5.8-17.4 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 5.9-11.7 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 6.8-12.7 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 6.8-17.8 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.5-9.4 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 7.7-15.0 QB GLN 82 - HB2 ARG 374 far 0 74 0 - 8.0-15.1 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 8.4-17.4 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.7-14.3 HB2 ARG 103 - HB3 GLU 413 far 0 36 0 - 8.9-23.7 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 8.9-18.4 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 23 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 85 - HB3 GLU 81 far 5 65 8 - 2.7-6.8 HG2 GLU 114 - HB3 GLU 413 far 1 25 3 - 3.0-16.5 QG GLN 105 - HB3 GLU 413 far 0 37 0 - 3.3-19.7 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 3.5-13.0 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.0-6.6 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 4.0-9.8 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 4.8-20.6 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 4.9-7.2 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 5.0-9.1 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.5-8.4 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 5.9-9.5 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 6.2-12.6 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 7.2-9.5 HG2 GLU 60 - HB3 GLU 413 far 0 43 0 - 7.4-19.2 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 7.6-16.3 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 8.3-14.1 HG2 GLU 81 - HB3 GLU 413 far 0 47 0 - 9.0-19.5 HG2 GLU 85 - HB3 GLU 413 far 0 25 0 - 9.0-15.2 HG2 GLU 114 - HB3 GLU 381 far 0 65 0 - 9.2-21.0 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 9.5-14.1 QG GLN 82 - HB3 GLU 413 far 0 23 0 - 9.7-19.5 QG GLN 107 - HB3 GLU 113 far 0 32 0 - 9.9-13.6 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 2.3-2.5 2.5=100 QG PRO 75 - HA GLN 71 lone 0 53 48 0 1.5-3.9 QB ARG 70 - HA GLN 71 far 0 43 0 - 3.7-4.4 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 3.8-5.8 QB GLU 76 - HA GLN 71 far 0 56 0 - 4.1-7.5 HG LEU 93 - HA LEU 89 far 0 82 0 - 4.9-9.2 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 4.9-12.0 QB GLU 76 - HA GLN 371 far 0 56 0 - 5.0-9.8 QB ARG 70 - HA GLN 82 far 0 83 0 - 5.4-9.2 HG LEU 93 - HA LEU 389 far 0 82 0 - 5.6-10.6 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 5.8-13.6 HB2 GLU 113 - HA LEU 389 far 0 66 0 - 6.4-11.1 QB GLN 82 - HA GLN 382 far 0 100 0 - 6.5-13.4 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 6.7-10.2 QB GLU 76 - HA GLN 382 far 0 99 0 - 6.9-17.8 QB ARG 70 - HA GLN 371 far 0 43 0 - 7.1-8.3 QG PRO 75 - HA GLN 382 far 0 96 0 - 7.6-16.5 QG PRO 75 - HA GLN 371 far 0 53 0 - 7.8-12.3 HB2 GLU 113 - HA GLN 382 far 0 87 0 - 8.5-19.4 HB2 PRO 109 - HA LEU 389 far 0 79 0 - 8.6-13.9 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 8.7-11.6 QG PRO 75 - HA GLN 82 far 0 96 0 - 9.4-12.2 QB GLN 82 - HA GLN 71 far 0 59 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 19 assignments used, quality = 0.93: * QG GLN 82 + HA GLN 82 OK 92 100 100 92 2.0-2.6 3.3=87, 1056/3.0=32, ~1354=7 HG3 GLN 71 + HA GLN 71 OK 23 59 45 86 2.1-4.1 3.9=52, 272/2.9=36, ~271=26, ~2624=25 QB GLU 90 - HA LEU 389 far 5 49 10 - 2.0-7.2 HG2 GLU 81 - HA GLN 82 far 2 63 3 - 3.0-5.1 HG2 GLU 113 - HA LEU 389 far 0 62 0 - 4.2-10.2 QB GLU 90 - HA LEU 89 far 0 49 0 - 4.4-5.3 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 5.4-11.1 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 6.1-12.0 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 6.8-10.2 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 6.9-13.2 QG GLN 82 - HA GLN 382 far 0 100 0 - 7.0-15.3 QB GLU 90 - HA GLN 382 far 0 68 0 - 7.7-13.6 HG3 GLN 71 - HA GLN 371 far 0 59 0 - 7.7-14.6 HG2 GLU 81 - HA GLN 71 far 0 30 0 - 8.3-13.0 QB GLU 90 - HA GLN 82 far 0 68 0 - 8.3-11.9 HG2 GLU 113 - HA GLN 382 far 0 83 0 - 8.9-17.3 QG GLN 82 - HA LEU 389 far 0 83 0 - 9.5-17.8 QG GLN 82 - HA GLN 71 far 0 59 0 - 9.8-14.7 QB GLU 90 - HA GLN 371 far 0 33 0 - 9.9-13.5 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 3 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.3-2.5 2.5=100 HA GLN 82 - QB GLN 382 far 0 100 0 - 6.5-13.4 HA GLN 71 - QB GLN 82 far 0 68 0 - 9.6-14.3 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 6 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 far 8 63 13 - 3.2-4.6 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 4.7-12.0 QG GLN 82 - QB GLN 382 far 0 100 0 - 6.0-13.6 QB GLU 90 - QB GLN 382 far 0 68 0 - 8.7-13.5 QB GLU 90 - QB GLN 82 far 0 68 0 - 9.2-12.1 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 8 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.2-2.8 3.0=100 HB VAL 77 - HA MET 83 far 2 60 3 - 3.3-10.9 HG3 GLU 81 - HA MET 383 far 0 100 0 - 4.1-9.5 HG3 GLU 81 - HA MET 83 far 0 100 0 - 5.5-8.7 HB2 MET 83 - HA MET 383 far 0 100 0 - 5.8-10.5 HG3 GLU 41 - HA MET 83 far 0 68 0 - 7.5-14.7 HB VAL 77 - HA MET 383 far 0 60 0 - 7.8-13.2 HG3 GLU 113 - HA MET 383 far 0 100 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.90: * HG2 MET 83 + HA MET 83 OK 90 100 90 100 2.0-4.1 3.8=100 HG2 MET 83 - HA MET 383 far 0 100 0 - 6.4-9.1 HB2 CYS 69 - HA MET 83 far 0 99 0 - 6.8-11.8 HB2 CYS 69 - HA MET 383 far 0 99 0 - 9.9-12.8 Violated in 4 structures by 0.02 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 2.2-2.8 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 5.8-10.5 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 2.2-3.0 2.9=100 HG2 MET 83 - HB2 MET 383 far 5 100 5 - 4.2-8.8 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 5.2-11.6 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 8.8-12.1 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 9.2-15.2 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 16 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.1-2.3 2.5=100 QB LEU 84 - HA LEU 384 poor 16 100 30 54 2.5-4.1 319=16, 3117/3123=10, 3114/3124=7, 3009/383=6...(12) QE MET 83 - HA LEU 84 far 0 87 0 - 4.5-5.9 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 5.3-7.8 HG2 ARG 70 - HA LEU 384 far 0 97 0 - 5.4-8.1 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.5-6.4 QD LYS 80 - HA LEU 384 far 0 93 0 - 5.6-10.2 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 5.8-7.7 QE MET 83 - HA LEU 384 far 0 87 0 - 6.2-9.1 QD LYS 80 - HA LEU 84 far 0 93 0 - 6.6-9.1 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 7.2-12.3 HG LEU 89 - HA LEU 84 far 0 73 0 - 7.3-11.1 HG LEU 89 - HA LEU 384 far 0 73 0 - 7.8-13.2 HB2 LEU 45 - HA LEU 84 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.71 A increased from 3.30 A): 2 out of 13 assignments used, quality = 0.91: HG LEU 87 + HA LEU 84 OK 82 97 85 100 1.2-3.9 2.1/3123=65, 3128=53, 2.1/3124=38, 3100/3017=30...(17) * HG LEU 84 + HA LEU 84 OK 48 100 48 100 3.2-4.2 3.7=100 HG LEU 86 - HA LEU 384 far 12 95 13 - 3.1-6.7 HG LEU 84 - HA LEU 384 poor 10 100 25 41 2.3-5.7 2.5/319=13, 2993/8279=12, 812=6, 2993/2940=6...(8) HG LEU 87 - HA LEU 384 far 10 97 10 - 3.1-6.6 HG LEU 86 - HA LEU 84 far 0 95 0 - 4.1-5.7 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 5.8-7.9 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 7.2-14.5 HB3 GLU 41 - HA LEU 84 far 0 76 0 - 7.4-11.5 HG3 PRO 112 - HA LEU 384 far 0 100 0 - 7.5-11.7 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 7.9-11.9 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 8.8-13.7 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 1.3-2.1 3123=65, 3049/8.8=33, 3117/2.5=33, 2.1/3128=31...(22) * QD1 LEU 84 + HA LEU 84 OK 73 100 75 98 1.6-3.3 816=81, 1080/3.0=45, 3024/3.6=24, ~1079=20...(14) QD1 LEU 87 - HA LEU 384 poor 13 100 20 66 2.5-5.5 8270/8279=23, 3117/2.5=15, 2.1/3124=14, 3123=11...(11) QD1 LEU 84 - HA LEU 384 far 3 100 3 - 3.1-5.3 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 6.1-9.9 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 6.6-11.5 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.4-10.8 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.4-11.8 QD2 LEU 45 - HA LEU 84 far 0 97 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.3 2.5=100 HA LEU 84 + QB LEU 384 OK 22 100 40 56 2.5-4.1 316=14, 3123/3117=11, 3124/3114=7, 383/3009=7...(13) HA LYS 80 - QB LEU 84 far 2 65 3 - 3.0-7.0 HA LYS 80 - QB LEU 384 far 0 65 0 - 6.6-10.0 HA LEU 62 - QB LEU 84 far 0 87 0 - 8.6-10.2 HA LEU 45 - QB LEU 84 far 0 100 0 - 9.2-13.8 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.58 A increased from 2.43 A): 2 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 87 + QB LEU 84 OK 37 97 45 84 1.7-4.7 2.1/3117=24, 2.1/3114=19, 3128/2.5=18, ~3123=13...(18) HG LEU 86 - QB LEU 384 poor 8 95 23 38 1.4-5.6 2.1/2998=30, 2.1/3055=7, 3075/3009=4 HG LEU 87 - QB LEU 384 far 7 97 8 - 1.6-4.6 HG LEU 84 - QB LEU 384 far 0 100 0 - 3.6-6.9 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 3.8-5.5 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.2-7.1 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 6.9-10.0 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 7.0-11.4 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.4-13.8 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 7.5-11.2 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 8.2-13.8 HB3 GLU 41 - QB LEU 84 far 0 76 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 3 out of 11 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.4 2.3=100 QD1 LEU 87 + QB LEU 84 OK 42 100 43 98 1.4-3.5 3117=41, 3123/2.5=39, 2.1/3114=27, 3049/8.1=22...(27) QD1 LEU 87 + QB LEU 384 OK 37 100 48 77 1.2-3.5 3049/2998=39, 3117=19, 2.1/3114=13, 3115/2939=8...(13) ?HB3 LEU 73 - QB LEU 84 poor 19 95 20 - 1.9-5.3 QD1 LEU 84 - QB LEU 384 far 3 100 3 - 2.8-5.7 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 5.5-9.3 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 6.2-8.8 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 6.8-11.0 QD1 LEU 65 - QB LEU 384 far 0 93 0 - 7.4-10.5 QD2 LEU 45 - QB LEU 84 far 0 97 0 - 9.2-13.7 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 14 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 QG GLU 90 - HA GLU 385 far 13 89 15 - 1.6-8.2 QB GLU 85 - HA GLU 385 far 0 100 0 - 4.9-9.5 HG3 MET 83 - HA GLU 385 far 0 65 0 - 5.4-10.9 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 5.4-11.2 QG GLU 90 - HA GLU 85 far 0 89 0 - 5.6-9.8 HG3 MET 83 - HA GLU 85 far 0 65 0 - 6.2-8.3 QB GLU 67 - HA GLU 85 far 0 100 0 - 6.6-11.4 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 7.4-10.6 QB GLU 114 - HA GLU 385 far 0 98 0 - 8.8-15.3 QB GLN 71 - HA GLU 85 far 0 87 0 - 9.2-12.4 QB GLU 67 - HA GLU 385 far 0 100 0 - 9.2-12.7 HG3 PRO 40 - HA GLU 85 far 0 96 0 - 9.8-17.5 HB3 GLN 64 - HA GLU 85 far 0 87 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.68 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 3.4-3.7 1389=100, 3037/3.0=53, ~1085=37, ~3040=23...(7) HG3 GLU 85 - HA GLU 385 far 3 100 3 - 3.0-8.4 HB2 LEU 89 - HA GLU 85 far 2 99 3 - 3.5-6.3 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 6.3-9.2 HG3 GLU 114 - HA GLU 385 far 0 97 0 - 7.8-17.8 HG3 GLU 67 - HA GLU 85 far 0 100 0 - 8.0-13.1 HG2 PRO 40 - HA GLU 85 far 0 99 0 - 9.3-16.3 HB2 GLN 64 - HA GLU 85 far 0 73 0 - 9.6-15.3 Violated in 1 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 85 + HA GLU 385 far 0 100 0 - 3.5-9.6 * HG2 GLU 85 + HA GLU 85 far 0 100 0 - 3.7-4.2 HG2 GLU 81 + HA GLU 85 far 0 65 0 - 5.4-8.1 HG2 GLU 67 + HA GLU 85 far 0 90 0 - 7.9-13.8 HG2 GLU 114 + HA GLU 385 far 0 100 0 - 8.7-17.2 HG2 GLU 81 + HA GLU 385 far 0 65 0 - 9.7-13.8 Violated in 20 structures by 0.78 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 2.2-2.2 2.5=100 HA GLU 85 - QB GLU 385 far 0 100 0 - 4.9-9.5 HA ALA 63 - QB GLU 85 far 0 63 0 - 6.0-12.1 HA GLU 114 - QB GLU 385 far 0 93 0 - 8.2-16.9 HA ALA 63 - QB GLU 385 far 0 63 0 - 8.9-12.5 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 2.1-2.3 2.5=100 HG2 GLU 85 - QB GLU 385 far 3 100 3 - 3.1-8.9 HG2 GLU 81 - QB GLU 85 far 2 65 3 - 3.4-6.2 HG2 GLU 114 - QB GLU 385 far 0 100 0 - 6.5-15.8 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 7.4-11.7 HG2 GLU 67 - QB GLU 85 far 0 90 0 - 8.5-14.2 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 16 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.2-2.4 2.9=100 HG3 ARG 103 - HA ARG 103 far 4 49 8 - 2.4-3.9 HB2 LEU 86 - HA LEU 386 far 0 100 0 - 4.6-9.9 QB LEU 84 - HA LEU 386 far 0 98 0 - 4.7-7.1 QB LEU 84 - HA LEU 86 far 0 98 0 - 6.0-6.5 HB2 LEU 62 - HA LEU 86 far 0 96 0 - 7.6-13.6 HG2 ARG 70 - HA LEU 86 far 0 83 0 - 7.8-13.4 QD LYS 80 - HA LEU 386 far 0 76 0 - 8.3-14.7 QE MET 83 - HA LEU 86 far 0 98 0 - 8.3-9.7 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.9-11.7 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.1-12.4 HG2 ARG 78 - HA LEU 86 far 0 100 0 - 9.1-15.5 QB ARG 48 - HA LEU 86 far 0 87 0 - 9.3-13.6 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.5-12.1 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.47 A increased from 3.27 A): 1 out of 15 assignments used, quality = 0.35: HG2 ARG 103 + HA ARG 103 OK 35 38 93 99 2.3-3.7 3.9=70, 1.8/3544=60, 235/3.0=56, 2.5/3552=50...(13) ! HG LEU 86 - HA LEU 86 far 8 100 8 - 3.3-4.3 HG3 PRO 112 - HA LEU 386 far 7 90 8 - 2.3-6.9 HG LEU 87 - HA LEU 86 far 0 100 0 - 4.6-7.3 HG LEU 86 - HA LEU 386 far 0 100 0 - 4.8-10.9 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 4.8-8.2 HG LEU 87 - HA LEU 386 far 0 100 0 - 5.1-9.3 HB ILE 100 - HA ARG 103 far 0 65 0 - 5.5-6.9 HB3 ARG 124 - HA ARG 403 far 0 67 0 - 5.9-27.3 HG LEU 84 - HA LEU 386 far 0 95 0 - 6.4-10.1 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 6.6-12.9 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.7-9.3 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 8.4-10.7 QB ARG 48 - HA LEU 86 far 0 76 0 - 9.3-13.6 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 9.5-14.7 Violated in 1 structures by 0.01 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-4.1 4.0=100 QD1 LEU 86 - HA LEU 386 far 3 100 3 - 3.4-8.2 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.68 A increased from 3.10 A): 1 out of 17 assignments used, quality = 0.88: * QD2 LEU 86 + HA LEU 86 OK 88 100 88 100 3.1-3.5 827=100, 3077/3.0=58, 1105/3.6=43, ~342=36...(12) QD1 LEU 122 - HA ARG 103 poor 19 49 40 - 2.7-4.4 QG1 VAL 88 - HA LEU 86 far 16 89 18 - 2.6-6.6 QD2 LEU 122 - HA ARG 103 poor 11 47 23 - 2.0-6.4 QG1 VAL 88 - HA LEU 386 poor 5 89 28 21 2.4-8.5 4.1/3088=12, 6.4/1886=7, 2768/6.8=3 QD2 LEU 86 - HA LEU 386 far 3 100 3 - 2.7-7.4 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.3-4.6 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 4.9-6.5 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 6.2-12.4 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.5-8.3 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 6.5-8.9 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 7.7-19.4 QG1 VAL 77 - HA LEU 86 far 0 95 0 - 7.9-12.3 QG2 VAL 77 - HA LEU 386 far 0 100 0 - 9.3-13.8 QG1 VAL 77 - HA LEU 386 far 0 95 0 - 9.7-13.7 QQG VAL 104 - HA ARG 403 far 0 54 0 - 9.8-12.1 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 3 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.4 2.9=100 HA LEU 86 - HB2 LEU 386 far 0 100 0 - 4.6-9.9 HA3 GLY 39 - HB2 LEU 86 far 0 81 0 - 7.5-17.8 Violated in 0 structures by 0.00 A. Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 1 out of 11 assignments used, quality = 0.93: * HG LEU 86 + HB2 LEU 86 OK 93 100 100 93 2.3-2.5 3.0=81, 3075/3.9=19, ~827=15, ~339=14...(7) HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 4.3-8.5 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 4.8-8.9 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 5.2-7.9 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 5.4-9.4 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 5.7-9.3 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 6.2-12.1 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 6.5-12.0 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.7-9.7 HB3 GLU 41 - HB2 LEU 386 far 0 97 0 - 9.4-17.6 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.2 3.1=100 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 4.7-9.2 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 10 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-3.2 3.1=100 QG1 VAL 88 - HB2 LEU 386 far 4 89 5 - 3.7-9.5 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 4.1-8.3 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 4.3-8.2 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 5.2-12.4 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 7.3-11.8 QG2 VAL 77 - HB2 LEU 386 far 0 100 0 - 8.4-14.5 QG1 VAL 77 - HB2 LEU 386 far 0 95 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 3 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 + HA LEU 387 OK 37 100 40 93 1.6-6.0 3.1/847=31, 354/4.1=28, 1.8/835=27, 350=25...(14) HB VAL 88 + HA LEU 387 OK 23 100 43 55 2.8-6.3 3.9/371=17, 3160/3.6=11, 7.4/349=10, 7.5/835=8...(9) HG2 GLU 41 - HA LEU 87 far 0 97 0 - 5.3-11.7 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.3-6.5 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.73 A increased from 3.51 A): 1 out of 16 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-3.7 3.7=100 HG LEU 87 - HA LEU 387 far 18 100 18 - 3.0-6.4 HG LEU 86 - HA LEU 87 far 17 100 18 - 3.2-5.5 HB3 GLU 41 - HA LEU 87 far 7 95 8 - 3.5-9.2 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 3.9-10.8 HG LEU 84 - HA LEU 387 far 0 97 0 - 4.4-9.3 HG LEU 86 - HA LEU 387 far 0 100 0 - 5.2-10.7 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 6.2-10.4 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 6.5-10.5 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.7-8.9 QB ARG 48 - HA LEU 87 far 0 68 0 - 7.4-10.8 HB3 GLU 41 - HA LEU 387 far 0 95 0 - 7.6-13.3 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 7.6-12.0 HB3 ARG 74 - HA LEU 87 far 0 97 0 - 9.1-11.6 HB3 ARG 74 - HA LEU 387 far 0 97 0 - 9.5-13.4 QB ARG 48 - HA LEU 387 far 0 68 0 - 9.9-13.5 Violated in 1 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 12 assignments used, quality = 0.97: * QD1 LEU 87 + HA LEU 87 OK 97 100 98 100 1.5-3.4 4.0=88, 1104/2.9=64, 2.1/847=56, ~3100=33...(16) QD1 LEU 87 - HA LEU 387 far 3 100 3 - 3.5-5.9 QD1 LEU 65 - HA LEU 387 far 0 93 0 - 4.4-9.0 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 4.6-7.4 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 4.7-7.5 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 5.0-9.1 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 5.1-9.8 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 5.6-8.5 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 5.8-8.2 QD2 LEU 45 - HA LEU 387 far 0 97 0 - 8.0-12.7 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.95: * QD2 LEU 87 + HA LEU 87 OK 90 100 90 100 1.5-3.6 4.0=100 QD2 LEU 87 + HA LEU 387 OK 50 100 55 90 1.9-4.1 847=34, 8227/121=25, 354/2.9=24, 3127/4.3=17...(14) HG LEU 65 - HA LEU 87 far 0 76 0 - 5.7-11.8 HG LEU 65 - HA LEU 387 far 0 76 0 - 6.8-10.4 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 2 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 LEU 87 + HB2 LEU 387 OK 33 100 38 89 1.6-6.0 847/3.1=29, 4.0/354=24, 835/1.8=23, 346=17...(15) HA GLU 41 - HB2 LEU 87 far 0 60 0 - 4.7-9.6 HA GLU 41 - HB2 LEU 387 far 0 60 0 - 9.1-13.6 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 87 - HB2 LEU 387 far 15 100 15 - 2.4-7.5 HG LEU 86 - HB2 LEU 387 far 0 100 0 - 4.5-9.5 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 4.6-11.1 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 4.7-7.5 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 4.7-9.4 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 5.0-10.3 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 5.0-7.3 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 7.0-12.2 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 7.1-10.7 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 7.2-12.9 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 7.8-11.1 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 7.8-10.3 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 8.9-13.8 HB3 ARG 74 - HB2 LEU 387 far 0 97 0 - 9.3-13.8 HB3 GLU 41 - HB2 LEU 387 far 0 95 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 387 far 15 100 15 - 2.7-6.9 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 4.2-6.3 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 4.3-8.5 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 5.0-7.6 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 5.2-9.1 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 5.6-10.8 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.0-9.2 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 6.9-10.0 QD2 LEU 45 - HB2 LEU 387 far 0 97 0 - 9.6-13.8 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 1.9-2.9 3.1=100 QD2 LEU 87 + HB2 LEU 387 OK 68 100 73 93 1.5-4.5 3113=29, 847/2.9=25, 3127/3.0=24, 3109/3.1=18...(22) ?HB3 LEU 73 - HB2 LEU 87 far 2 100 3 - 3.9-6.5 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 4.4-10.8 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 6.7-11.2 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 28 100 30 93 3.8-5.1 ~1119=44, 5.8=36, 1117/3.0=31, 1110/6.3=27...(8) HB VAL 88 - HA VAL 388 far 15 100 15 - 3.2-5.7 HB2 LEU 87 - HA VAL 388 far 0 100 0 - 6.0-8.5 HG2 GLU 41 - HA VAL 88 far 0 99 0 - 8.1-14.9 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.1 3.2=100 QG2 VAL 88 + HA VAL 388 OK 22 100 40 55 2.6-4.0 2.1/635=12, 676=11, 2425/3139=10, 3161/3.0=9...(12) 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 13 100 13 - 3.2-5.7 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 6 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 8 100 8 - 3.2-5.6 QG1 VAL 119 - HB VAL 388 far 0 87 0 - 8.9-14.1 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 9.8-17.4 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 16 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 89 - HA LEU 389 poor 17 100 30 56 1.5-8.5 366=10, 3.0/865=9, 370/856=8, 3.1/364=7...(14) HG3 GLU 85 - HA GLN 82 poor 10 80 38 33 2.7-4.6 3037/385=33 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 6.4-12.4 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 7.3-11.0 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 7.8-9.7 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 7.9-12.5 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 8.0-13.7 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.5-10.9 HB2 GLN 64 - HA LEU 389 far 0 89 0 - 8.6-12.6 HB2 LEU 89 - HA GLN 382 far 0 83 0 - 9.1-15.7 HG2 PRO 40 - HA GLN 82 far 0 83 0 - 9.2-17.9 HG3 GLU 76 - HA GLN 382 far 0 66 0 - 9.3-20.7 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 9.7-13.0 HG3 GLU 114 - HA GLN 382 far 0 82 0 - 9.9-21.7 HB2 GLN 64 - HA LEU 89 far 0 89 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 18 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 2.7-3.6 2.1/856=89, 4.3=73, ~3184=37, ~3198=32...(7) HG LEU 89 - HA LEU 389 far 18 100 18 - 1.8-9.2 HB2 LEU 62 - HA LEU 389 far 2 81 3 - 3.6-7.8 HB2 LEU 62 - HA LEU 89 far 2 81 3 - 3.9-9.5 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 5.1-11.1 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.5-7.0 QD LYS 80 - HA GLN 382 far 0 77 0 - 6.4-12.6 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.6-9.7 QB LEU 84 - HA GLN 382 far 0 54 0 - 6.6-9.2 HG LEU 89 - HA GLN 382 far 0 83 0 - 7.2-16.7 QD LYS 80 - HA GLN 82 far 0 77 0 - 7.3-8.8 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 7.6-12.4 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.6-10.1 HG3 PRO 109 - HA LEU 389 far 0 89 0 - 7.9-12.6 HG LEU 89 - HA GLN 82 far 0 83 0 - 8.0-11.4 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.5-11.6 HB2 ARG 78 - HA GLN 382 far 0 43 0 - 8.7-17.3 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 4.09 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 2.2-3.8 3.8=100 QD1 LEU 89 - HA LEU 389 poor 20 100 33 60 1.3-8.5 859=16, 2.1/865=14, 3.1/366=10, 3196/2.9=9...(10) QD2 LEU 93 - HA LEU 89 far 2 87 3 - 3.5-7.8 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 5.4-9.9 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 6.7-10.9 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 6.9-12.8 HG LEU 73 - HA GLN 82 far 0 54 0 - 7.9-10.7 HG LEU 73 - HA GLN 382 far 0 54 0 - 9.7-12.8 QD1 LEU 45 - HA LEU 89 far 0 100 0 - 9.8-15.5 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 17 assignments used, quality = 0.88: * QD2 LEU 89 + HA LEU 89 OK 88 100 88 100 1.6-2.0 856=100, 3184/3.0=56, 2.1/363=51, 3198/3.0=41...(8) QD2 LEU 89 - HA LEU 389 far 10 100 10 - 1.7-6.4 QD1 LEU 65 - HA LEU 389 poor 10 90 33 33 1.6-8.3 8282/5.5=17, 1132/2.9=9, 8287=5, 2361/3177=5 QD1 LEU 65 - HA LEU 89 poor 9 90 28 35 2.9-7.9 1132/3.0=17, 8287=9, 8286/3168=6, 2361/3177=5 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.3-7.1 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 5.8-14.2 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.4-8.0 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 6.7-10.1 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 7.0-9.6 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 7.4-9.7 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 7.4-9.1 QD2 LEU 45 - HA LEU 389 far 0 99 0 - 7.9-15.6 QD2 LEU 45 - HA LEU 89 far 0 99 0 - 8.1-14.1 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 8.4-11.0 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 9.2-11.7 QD1 LEU 65 - HA GLN 82 far 0 69 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 + HB2 LEU 389 OK 24 100 33 74 1.5-8.5 865/3.0=14, 362=13, 856/370=13, 3.6/1889=11...(16) HA LEU 65 - HB2 LEU 389 far 0 87 0 - 7.7-12.4 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 7.9-13.1 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.4-12.2 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.5-10.9 HA ALA 115 - HB2 LEU 389 far 0 100 0 - 8.5-14.3 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 9.0-12.0 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 9.0-13.0 HA GLN 82 - HB2 LEU 389 far 0 89 0 - 9.1-15.7 HA ALA 116 - HB2 LEU 89 far 0 97 0 - 9.1-13.3 HA ALA 116 - HB2 LEU 389 far 0 97 0 - 9.5-13.6 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 8 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 89 - HB2 LEU 389 far 3 100 3 - 3.8-9.9 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 4.9-11.8 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 6.4-10.6 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 6.7-9.4 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 6.7-10.4 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 7.5-11.2 HG3 PRO 109 - HB2 LEU 389 far 0 89 0 - 8.6-14.2 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 6 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 89 - HB2 LEU 389 poor 11 100 23 50 3.2-9.3 2.1/370=11, 364/3.0=8, 3.8/366=7, 3196/3.9=6...(12) QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 4.3-8.9 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 5.3-11.3 QD1 LEU 45 - HB2 LEU 89 far 0 100 0 - 8.9-15.7 QD1 LEU 45 - HB2 LEU 389 far 0 100 0 - 9.4-17.7 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.3-3.2 3.1=100 QD2 LEU 89 + HB2 LEU 389 OK 21 100 35 59 2.3-7.5 3182=14, 3744/3741=10, 856/366=9, 2.1/369=7...(13) QD1 LEU 65 - HB2 LEU 389 far 5 90 5 - 3.8-10.1 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 4.2-9.6 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 5.9-9.8 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.9-8.5 QD2 LEU 45 - HB2 LEU 89 far 0 99 0 - 7.2-14.5 QD2 LEU 45 - HB2 LEU 389 far 0 99 0 - 7.7-16.4 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 8.4-10.8 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 8.9-12.0 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 2.4-2.5 2.5=100 QB GLU 90 - HA GLU 390 far 13 100 13 - 2.7-7.9 HG2 GLU 113 - HA GLU 390 far 0 99 0 - 5.8-14.9 HG3 GLN 64 - HA GLU 390 far 0 97 0 - 9.8-14.6 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 9.8-15.5 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 11 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.1-2.8 3.4=100 QG GLU 90 - HA GLU 390 far 0 100 0 - 4.5-8.1 QB GLU 85 - HA GLU 390 far 0 89 0 - 4.7-10.7 QB GLU 114 - HA GLU 390 far 0 68 0 - 6.1-13.9 HB2 LEU 68 - HA GLU 390 far 0 76 0 - 7.7-13.6 QB GLU 85 - HA GLU 90 far 0 89 0 - 7.9-10.0 QB GLU 67 - HA GLU 390 far 0 87 0 - 8.8-12.5 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.2-12.5 QB GLN 59 - HA GLU 390 far 0 57 0 - 9.3-14.4 QB GLN 59 - HA GLU 90 far 0 57 0 - 9.5-14.1 HB2 LEU 68 - HA GLU 90 far 0 76 0 - 10.0-15.5 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 6 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.4-2.5 2.5=100 HA GLU 90 - QB GLU 390 poor 6 100 23 25 2.7-7.9 3.6/3207=8, 6.9/1164=6, 2.9/3206=6, ~3206=3...(6) HA ALA 42 - QB GLU 390 far 0 78 0 - 7.4-15.1 HA ALA 43 - QB GLU 390 far 0 97 0 - 7.8-16.0 HA ALA 42 - QB GLU 90 far 0 78 0 - 8.3-14.0 HA2 GLY 39 - QB GLU 90 far 0 71 0 - 8.7-16.1 Violated in 0 structures by 0.00 A. Peak 375 from c13no.peaks (2.47, 2.47, 30.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 90 + QB GLU 90 OK 100 100 - 100 Peak 376 from c13no.peaks (2.14, 2.47, 30.18 ppm; 4.10 A): 1 out of 18 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QG GLU 90 - QB GLU 390 far 10 100 10 - 4.0-7.3 QB GLU 85 - QB GLU 390 far 4 89 5 - 3.7-9.6 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 4.7-10.3 QB GLU 67 - QB GLU 390 far 0 87 0 - 5.8-9.4 QB GLU 85 - QB GLU 90 far 0 89 0 - 6.4-8.8 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 7.4-12.3 QB GLU 114 - QB GLU 390 far 0 68 0 - 7.6-13.0 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 7.9-12.1 QB GLN 71 - QB GLU 390 far 0 100 0 - 7.9-12.4 HG3 MET 83 - QB GLU 390 far 0 97 0 - 8.1-12.3 HG3 PRO 40 - QB GLU 90 far 0 60 0 - 8.1-15.7 HG3 MET 83 - QB GLU 90 far 0 97 0 - 8.1-12.2 QB GLN 59 - QB GLU 390 far 0 57 0 - 8.7-12.9 QB GLN 59 - QB GLU 90 far 0 57 0 - 8.9-13.0 HG3 PRO 40 - QB GLU 390 far 0 60 0 - 9.7-16.9 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.7-12.9 QB GLU 67 - QB GLU 90 far 0 87 0 - 9.8-12.7 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): 2 out of 5 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 OK 31 100 43 72 2.4-5.2 288/87=22, 3211/3.8=14, 2.5/379=12, 380=11...(12) HB3 LEU 87 - HA GLN 391 far 0 100 0 - 6.2-10.7 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 6.7-10.5 HB3 ARG 108 - HA GLN 391 far 0 71 0 - 8.6-23.2 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 2 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.8-3.7 3.9=100 HG2 GLN 91 + HA GLN 391 OK 23 100 35 65 2.9-6.3 2.5/378=16, ~3211=13, 3.5/1859=11, 3213/3219=9...(12) QB ARG 66 - HA GLN 391 far 0 76 0 - 5.2-8.8 HG3 PRO 112 - HA GLN 391 far 0 90 0 - 5.7-14.1 QB ARG 66 - HA GLN 91 far 0 76 0 - 7.6-11.2 HG LEU 87 - HA GLN 391 far 0 60 0 - 7.7-12.4 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 8.3-12.4 HG LEU 87 - HA GLN 91 far 0 60 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 3 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 74 76 100 98 3.5-4.8 5.6=69, ~413=42, ~420=41, ~1158=35...(12) HA GLN 91 + QB GLN 391 OK 52 100 58 90 2.4-5.2 87/288=33, 378=24, 3.9/3211=21, ~3211=16...(15) HA PHE 92 - QB GLN 391 far 13 76 18 - 2.0-6.6 HA PRO 112 - QB GLN 391 far 0 97 0 - 5.5-11.2 HA GLN 59 - QB GLN 391 far 0 93 0 - 5.6-10.6 HA ARG 46 - QB GLN 391 far 0 97 0 - 6.2-12.3 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.5-9.5 HA ARG 46 - QB GLN 91 far 0 97 0 - 7.2-10.1 HA GLN 105 - QB GLN 391 far 0 100 0 - 7.9-18.2 HA GLN 59 - QB GLN 91 far 0 93 0 - 8.5-10.7 HB3 SER 111 - QB GLN 391 far 0 73 0 - 9.0-15.9 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 9 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 far 13 100 13 - 2.3-5.3 QB ARG 66 - QB GLN 391 far 4 76 5 - 2.8-6.5 QB ARG 66 - QB GLN 91 far 0 76 0 - 4.8-8.4 HG3 PRO 112 - QB GLN 391 far 0 90 0 - 6.0-12.0 HG LEU 87 - QB GLN 391 far 0 60 0 - 6.6-10.7 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.1-10.7 HG LEU 87 - QB GLN 91 far 0 60 0 - 7.2-9.6 HG LEU 84 - QB GLN 391 far 0 85 0 - 9.8-14.5 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): 2 out of 6 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PHE 92 + HA PHE 392 OK 43 100 48 91 0.8-6.7 2.4/3239=20, 1.8/685=19, 385=17, 3248/3.7=17...(24) HD2 ARG 66 - HA PHE 92 far 0 95 0 - 7.9-11.6 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 8.6-11.6 HB2 CYS 49 - HA PHE 392 far 0 81 0 - 9.2-15.3 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.8-13.2 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 2.4-3.0 3.0=100 HA PHE 92 + HB2 PHE 392 OK 46 100 48 96 0.8-6.7 384=30, 685/1.8=24, 3239/2.5=24, 3.7/3248=22...(25) HA PRO 112 + HB2 PHE 392 OK 26 95 48 58 1.8-7.3 ~152=13, 108/2.5=9, ~144=8, 3743/7.0=8...(14) HA GLN 91 - HB2 PHE 392 far 13 76 18 - 1.1-8.6 HA PRO 112 - HB2 PHE 92 poor 12 95 28 45 2.5-5.3 3744/3185=17, 108/2.4=9, 3746/3238=8, ~152=6...(8) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 4.5-5.7 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 7.1-13.1 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.1-10.9 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 9.1-12.2 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 2.5-2.8 2.9=100 HB2 LEU 93 - HA LEU 393 far 8 100 8 - 3.1-7.2 HG LEU 118 - HA LEU 393 far 2 100 3 - 3.7-15.6 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 4.8-10.7 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 5.2-8.2 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.0-10.3 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 6.2-9.3 HB3 GLU 113 - HA LEU 393 far 0 96 0 - 6.3-15.9 HB2 LEU 65 - HA LEU 393 far 0 90 0 - 7.9-11.8 HB3 GLN 101 - HA LEU 393 far 0 83 0 - 8.0-12.1 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.1-12.1 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 8.4-12.7 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.8-14.7 HB3 ARG 103 - HA LEU 393 far 0 93 0 - 10.0-16.7 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 9 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.6 2.1/391=82, 874=74, ~766=34, ~767=31...(12) HB2 PRO 109 - HA LEU 393 far 0 99 0 - 4.3-14.7 HG LEU 93 - HA LEU 393 far 0 100 0 - 4.5-8.3 HB2 GLU 113 - HA LEU 393 far 0 83 0 - 6.5-15.4 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 6.6-10.0 HB3 GLU 60 - HA LEU 393 far 0 99 0 - 9.0-12.6 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 9.0-13.2 HB2 ARG 103 - HA LEU 393 far 0 100 0 - 9.4-17.2 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 9.9-12.7 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 1.7-3.8 3.9=100 QD1 LEU 93 + HA LEU 393 OK 35 100 43 83 3.3-6.7 1179/3.6=43, 877=20, 395/2.9=17, 3254/2.9=16...(11) HB3 LEU 96 - HA LEU 93 far 16 92 18 - 3.5-7.5 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 4.4-10.3 QD1 LEU 118 - HA LEU 393 far 0 100 0 - 4.4-13.1 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 4.7-14.5 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.5-8.8 HB3 LEU 96 - HA LEU 393 far 0 92 0 - 6.0-9.2 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.1-8.3 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.89: * QD2 LEU 93 + HA LEU 93 OK 89 100 90 99 1.4-3.7 881=80, 2.1/389=51, 3294/2.9=36, 3253/2.9=34...(15) QD2 LEU 93 - HA LEU 393 far 0 100 0 - 4.0-7.7 QD1 LEU 89 - HA LEU 93 far 0 87 0 - 4.7-9.8 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 4.9-11.9 Violated in 2 structures by 0.04 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-2.8 2.9=100 HA2 GLY 94 + HB2 LEU 393 OK 39 100 48 83 3.4-10.6 ~1179=26, 2.9/3280=16, 871/1.8=15, 877/3.1=15...(18) HA LEU 93 - HB2 LEU 393 far 10 100 10 - 3.1-7.2 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.3-5.6 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 6.9-8.5 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 7.1-10.5 HA LEU 45 - HB2 LEU 393 far 0 97 0 - 7.5-17.2 HA LEU 45 - HB2 LEU 93 far 0 97 0 - 9.0-15.2 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 6 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 393 far 2 99 3 - 2.0-15.7 HG LEU 93 - HB2 LEU 393 far 0 100 0 - 4.0-8.3 HB2 GLU 113 - HB2 LEU 393 far 0 83 0 - 5.5-15.1 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.5-10.9 HB2 ARG 103 - HB2 LEU 393 far 0 100 0 - 10.0-18.8 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 93 + HB2 LEU 393 OK 34 100 48 72 1.5-7.4 1179/4.2=29, 3271=18, 3254/1.8=17, 390/2.9=13...(12) QD1 LEU 118 - HB2 LEU 393 far 7 100 8 - 3.5-13.5 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 3.9-14.9 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 5.1-8.5 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 5.2-11.7 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 5.8-7.8 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 6.1-10.0 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.2-10.0 HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 7.7-10.7 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 6 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 15 100 15 - 2.4-7.3 QD1 LEU 89 - HB2 LEU 93 far 9 87 10 - 3.2-9.8 QD1 LEU 89 - HB2 LEU 393 far 9 87 10 - 3.5-10.4 QD1 LEU 45 - HB2 LEU 393 far 0 78 0 - 8.8-17.9 QD1 LEU 45 - HB2 LEU 93 far 0 78 0 - 9.0-15.7 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 1 out of 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 poor 9 100 23 42 2.0-4.3 8163/2.9=15, ~8163=8, 3.6/459=7, 1721/3.6=6...(9) QG ARG 48 - HA ALA 95 far 2 99 3 - 2.5-10.6 QG ARG 48 - HA ALA 395 far 0 99 0 - 5.2-11.0 HG LEU 45 - HA ALA 95 far 0 100 0 - 9.4-17.6 QG ARG 66 - HA ALA 395 far 0 81 0 - 9.6-15.2 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 3 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 15 100 15 - 2.0-4.3 HA LEU 87 - QB ALA 95 far 0 100 0 - 9.1-12.2 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 poor 16 71 23 - 1.6-4.7 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 6.6-14.7 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.8-9.7 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 8.1-14.6 HG2 GLN 101 - HA PRO 398 far 0 71 0 - 8.8-12.9 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 13 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 - 3.3-19.7 HB VAL 104 - HA PRO 398 far 0 76 0 - 5.8-20.0 QB GLU 54 - HA PRO 398 far 0 60 0 - 6.1-14.5 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.3-20.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.5-10.3 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.9-13.5 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-9.9 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.6-13.1 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.0-14.7 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.4-13.1 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.5-14.6 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 10.0-31.3 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 - 6.3-18.8 HD2 PRO 98 - HA PRO 398 far 0 100 0 - 9.3-13.4 HA ALA 116 - HA PRO 98 far 0 65 0 - 9.3-13.6 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 6 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 - 3.9-4.4 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 4.6-8.3 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 8.0-11.1 HA GLU 99 - HB2 PRO 398 far 0 97 0 - 8.2-16.8 HA ARG 103 - HB2 PRO 398 far 0 81 0 - 8.8-22.1 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 lone 0 92 35 0 1.7-20.9 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 5.9-22.4 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 6.1-13.7 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 6.2-15.1 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 7.1-22.1 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.1-11.7 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.8-12.9 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 9.0-32.4 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 4.0-4.0 3.0=100 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 9.0-20.6 HD2 PRO 98 - HB2 PRO 398 far 0 100 0 - 9.9-13.5 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 15 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 - HB3 PRO 98 far 0 60 0 - 4.5-8.4 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 5.5-5.7 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.6-6.4 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.8-7.4 HA PRO 98 - HB VAL 404 far 0 74 0 - 5.8-20.0 HA PRO 98 - HB VAL 104 far 0 74 0 - 6.5-10.3 HA ALA 102 - HB VAL 404 far 0 37 0 - 7.3-19.2 HA GLU 99 - HB3 PRO 398 far 0 97 0 - 7.3-17.7 HA ARG 103 - HB3 PRO 398 far 0 81 0 - 7.5-22.7 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.5-11.3 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.6-11.6 HA PRO 98 - HB3 PRO 398 far 0 100 0 - 9.0-14.7 HD2 PRO 112 - HB VAL 404 far 0 39 0 - 9.0-17.7 HA ALA 102 - HB3 PRO 398 far 0 60 0 - 9.3-19.8 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 17 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 3.3-6.3 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 5.1-18.2 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.4-8.4 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.4-6.9 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 6.5-10.6 QG GLN 105 - HB VAL 404 far 0 74 0 - 6.8-15.9 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 7.1-22.1 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 7.3-11.2 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 7.5-11.1 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 8.0-15.0 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 8.0-16.2 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 8.2-11.2 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 8.8-12.9 HB2 PRO 58 - HB3 PRO 98 far 0 99 0 - 8.8-16.7 HG2 GLU 114 - HB VAL 404 far 0 70 0 - 8.9-18.7 HG2 GLU 60 - HB VAL 404 far 0 72 0 - 9.4-16.5 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 3 41 8 - 3.7-6.9 HA ALA 116 - HB VAL 404 far 0 41 0 - 4.8-13.4 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 7.7-20.7 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 8.2-20.5 HD2 PRO 98 - HB3 PRO 398 far 0 100 0 - 9.7-12.8 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 414 from c13no.peaks (4.15, 4.15, 59.94 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 99 + HA GLU 99 OK 100 100 - 100 HA PHE 50 + HA PHE 50 OK 80 80 - 100 Peak 415 from c13no.peaks (2.04, 4.15, 59.94 ppm; 2.80 A): 1 out of 21 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.0-6.2 QB GLU 54 - HA GLU 99 far 0 63 0 - 5.5-13.6 QB GLU 54 - HA GLU 399 far 0 63 0 - 5.6-13.6 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.1-9.8 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.5-6.9 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 6.7-8.6 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 7.1-27.4 QG PRO 126 - HA GLU 399 far 0 78 0 - 7.2-27.0 HG3 GLN 101 - HA PHE 350 far 0 83 0 - 7.4-16.0 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 8.2-14.6 HB3 PRO 97 - HA PHE 50 far 0 79 0 - 8.2-15.6 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 8.5-16.9 HG LEU 68 - HA PHE 350 far 0 84 0 - 8.5-15.0 QB GLU 99 - HA GLU 399 far 0 100 0 - 8.7-11.5 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 8.7-17.0 QG PRO 126 - HA GLU 99 far 0 78 0 - 9.2-17.9 HB3 PRO 58 - HA GLU 399 far 0 60 0 - 9.3-15.3 HB3 PRO 97 - HA PHE 350 far 0 79 0 - 9.5-15.1 HB2 GLN 101 - HA PHE 350 far 0 79 0 - 9.5-18.2 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 10.0-18.2 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 7 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=19...(7) HG3 GLU 60 - HA PHE 350 far 0 72 0 - 4.3-8.7 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 5.1-10.1 QG GLU 99 - HA GLU 399 far 0 100 0 - 7.3-12.6 HB VAL 88 - HA PHE 50 far 0 74 0 - 9.1-15.3 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 9.8-20.6 HB2 PRO 126 - HA GLU 399 far 0 68 0 - 10.0-31.3 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 2.1-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.0-5.5 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 4.5-9.9 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.0-5.5 HA PRO 98 - QB GLU 399 far 0 97 0 - 7.2-14.2 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.5-8.8 HA GLU 99 - QB GLU 399 far 0 100 0 - 8.7-11.5 HA ALA 102 - HB2 GLU 413 far 0 43 0 - 9.0-24.9 Violated in 0 structures by 0.00 A. Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLU 99 + QB GLU 99 OK 100 100 - 100 HB2 GLU 113 + HB2 GLU 113 OK 28 28 - 100 Peak 419 from c13no.peaks (2.34, 2.04, 28.97 ppm; 2.62 A): 1 out of 8 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 - 4.6-13.2 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 5.9-13.9 QG GLU 99 - QB GLU 399 far 0 100 0 - 6.2-9.8 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 8.1-18.2 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 8.6-20.1 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 9.3-15.7 HG3 GLU 60 - QB GLU 99 far 0 90 0 - 9.7-17.1 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.5-2.8 3.0=100 HG2 ARG 103 + HA ILE 100 OK 66 87 78 98 1.8-4.8 3548=69, 1.8/3549=64, 2.9/3455=50, 2.5/3461=33...(10) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 4.0-7.1 HB3 ARG 124 - HA ILE 400 far 0 90 0 - 6.5-22.3 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 7.9-16.5 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 8.5-11.9 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 10 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.0-2.2 3.2=90, 1674/3.0=37, 3.2/424=37, 1611/3.9=34...(24) QQG VAL 104 - HA ILE 100 far 0 63 0 - 3.4-5.2 QD1 ILE 100 - HA ILE 100 far 0 83 0 - 3.5-4.2 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 4.9-9.0 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 7.7-10.5 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.9-10.4 QG2 ILE 100 - HA ILE 400 far 0 100 0 - 8.0-11.6 HB3 LEU 96 - HA ILE 400 far 0 83 0 - 8.2-12.8 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 8.8-17.2 QQG VAL 104 - HA ILE 400 far 0 63 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 4.23 A increased from 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.6-4.0 3.9=100 HB3 LEU 122 - HA ILE 100 far 15 99 15 - 3.0-6.2 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 3.1-3.7 2734=87, 3.2/422=64, 233/3.0=61, ~237=36...(17) Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 2 out of 10 assignments used, quality = 0.91: QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.0-2.2 3.2=90, 3.2/424=37, 1674/3.0=31, 1611/3.9=28...(24) QD1 LEU 122 + HA ILE 100 OK 46 97 68 70 1.7-4.2 4005=41, 4007/3461=13, 3543/3455=13, 3555/3548=10...(8) QD2 LEU 122 - HA ILE 100 poor 19 96 20 - 2.1-5.9 QQG VAL 104 - HA ILE 100 far 0 99 0 - 3.4-5.2 ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 3.5-4.2 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 7.7-10.5 QG2 ILE 100 - HA ILE 400 far 0 83 0 - 8.0-11.6 QD2 LEU 122 - HA ILE 400 far 0 96 0 - 8.8-16.5 QQG VAL 104 - HA ILE 400 far 0 99 0 - 9.2-10.6 QD1 LEU 122 - HA ILE 400 far 0 97 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.5-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 2 out of 10 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 80 83 100 97 2.2-2.8 3.2=78, ~1611=27, 3488/3495=21, ~424=17...(15) QQG VAL 104 - HB ILE 100 poor 13 63 20 - 2.1-4.8 HB3 LEU 96 - HB ILE 100 far 2 83 3 - 2.6-7.8 HB3 LEU 96 - HB ILE 400 far 0 83 0 - 5.6-11.7 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 6.7-8.8 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 6.8-9.1 QQG VAL 104 - HB ILE 400 far 0 63 0 - 7.9-9.8 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 8.3-10.4 QD2 LEU 118 - HB ILE 400 far 0 92 0 - 8.5-15.4 Violated in 0 structures by 0.00 A. Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.6 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 4.2-7.7 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 8.3-12.0 QB ALA 63 - HB ILE 400 far 0 63 0 - 9.8-15.5 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 2.8-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 0 100 0 - 7.9-12.0 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 97 100 100 97 2.2-2.8 3.2=78, ~1611=27, 3488/3495=26, 3489/1136=20...(15) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HB ILE 100 poor 20 99 20 - 2.1-4.8 QD1 LEU 122 - HB ILE 100 poor 9 97 28 35 1.6-5.2 4005/3.0=30, 3994/3495=7 QD2 LEU 122 - HB ILE 100 far 5 96 5 - 2.0-6.7 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 6.8-9.1 QQG VAL 104 - HB ILE 400 far 0 99 0 - 7.9-9.8 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 8.3-10.4 QD1 LEU 122 - HB ILE 400 far 0 97 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 11 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 72 100 73 100 2.0-3.8 4089=62, 1.8/434=58, 4105/2.9=37, ~437=28...(25) HB3 PRO 58 - HA GLN 401 far 0 87 0 - 4.2-10.0 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 6.5-9.9 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.7-7.6 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.0-8.1 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 7.5-13.6 QG PRO 126 - HA GLN 401 far 0 97 0 - 7.7-25.7 HG3 GLN 101 - HA GLN 401 far 0 100 0 - 7.8-14.1 HB2 GLU 125 - HA GLN 401 far 0 100 0 - 8.1-26.0 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 8.8-14.7 Violated in 0 structures by 0.00 A. Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.93: * HG2 GLN 101 + HA GLN 101 OK 93 98 95 100 2.1-3.7 3.8=86, 1.8/4089=68, 437/3.0=68, 3511/3.0=65...(23) HB2 PRO 58 - HA GLN 401 far 0 63 0 - 4.6-11.1 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.6-6.5 HB2 PRO 58 - HA GLN 101 far 0 63 0 - 6.5-10.4 HG2 GLN 101 - HA GLN 401 far 0 98 0 - 7.1-14.3 QG GLU 99 - HA GLN 401 far 0 65 0 - 9.7-13.2 Violated in 2 structures by 0.01 A. Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 1 out of 3 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 - 7.5-13.6 HA GLN 101 - HB2 GLU 425 far 0 84 0 - 8.1-26.0 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 = 0.92: * HG2 GLN 101 + HB2 GLN 101 OK 92 98 95 99 2.2-2.7 3.0=87, 3511/1.8=63, 434/3.0=34, 4109/1134=25...(13) QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.6-6.5 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 5.0-12.8 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 6.7-12.4 HG3 GLU 60 - HB2 GLU 425 far 0 78 0 - 6.9-28.8 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 7.5-14.2 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 7.8-12.7 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 8.8-14.3 HB2 PRO 58 - HB2 GLU 425 far 0 46 0 - 8.8-22.1 HG2 GLN 101 - HB2 GLU 425 far 0 80 0 - 9.0-28.3 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 9.0-21.5 HG3 GLU 60 - HB2 GLN 101 far 0 97 0 - 9.8-17.0 HG3 GLU 60 - HB2 GLN 401 far 0 97 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 438 from c13no.peaks (4.13, 4.13, 55.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 102 + HA ALA 102 OK 100 100 - 100 Peak 439 from c13no.peaks (1.45, 4.13, 55.31 ppm; 2.83 A): 1 out of 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 - 5.9-23.7 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 7.9-11.9 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 4 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 far 5 60 8 - 2.2-4.9 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.5-5.2 HA PRO 98 - QB ALA 402 far 0 60 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 21 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 5.9-12.1 HB3 PRO 126 - HA ARG 403 far 0 93 0 - 6.1-31.6 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 6.2-10.9 QB ARG 123 - HA ARG 103 far 0 78 0 - 6.9-10.5 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.9-8.8 QB ARG 70 - HA LEU 86 far 0 55 0 - 7.1-10.6 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 7.2-12.4 HB3 PRO 98 - HA ARG 403 far 0 99 0 - 7.5-22.7 QB ARG 123 - HA ARG 403 far 0 78 0 - 8.3-20.5 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.6-11.6 QB ARG 70 - HA LEU 386 far 0 55 0 - 8.7-11.1 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.8-14.1 HG LEU 93 - HA ARG 103 far 0 100 0 - 8.9-14.0 HG LEU 93 - HA ARG 403 far 0 100 0 - 9.0-18.7 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 9.2-13.7 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.4-12.1 HG LEU 93 - HA LEU 386 far 0 69 0 - 9.5-15.8 QG PRO 75 - HA LEU 386 far 0 65 0 - 9.5-16.0 QB GLN 82 - HA LEU 386 far 0 69 0 - 9.7-12.8 HB2 GLU 113 - HA ARG 403 far 0 81 0 - 9.7-25.2 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 15 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 3.7-8.5 HG LEU 122 - HA ARG 103 far 0 85 0 - 4.2-7.2 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 5.3-10.8 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 5.4-7.5 HB2 ARG 124 - HA ARG 403 far 0 87 0 - 5.9-26.8 HG LEU 118 - HA ARG 103 far 0 85 0 - 6.2-10.4 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.3-11.3 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 7.6-11.8 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 7.8-14.4 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.1-13.2 HB3 GLU 125 - HA ARG 403 far 0 83 0 - 8.1-27.6 HB3 GLU 113 - HA ARG 403 far 0 100 0 - 8.7-25.6 QB ALA 61 - HA LEU 86 far 0 47 0 - 8.8-12.8 HB2 LEU 93 - HA LEU 386 far 0 58 0 - 9.8-12.9 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 7 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 1.9-3.4 3552=99, 2.5/3545=74, 2.5/3544=65, 3560/3.0=49...(14) QD ARG 124 - HA ARG 403 far 2 76 3 - 3.5-25.7 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 7.5-11.8 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.6-14.0 QD ARG 124 - HA ARG 103 far 0 76 0 - 8.8-15.0 HA LEU 73 - HA LEU 86 far 0 65 0 - 9.2-12.2 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 4.8-7.8 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 6.3-20.7 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.0-9.9 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 8.3-15.4 HA LEU 118 - HB2 ARG 403 far 0 97 0 - 9.5-21.0 HA2 GLY 57 - HB2 ARG 103 far 0 68 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 3.07 A increased from 2.59 A): 2 out of 4 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 30 92 45 73 1.9-5.2 3.1/3543=33, 568/1.8=13, ~3556=11, ~4007=11...(13) HB ILE 100 - HB2 ARG 103 far 11 87 13 - 2.6-5.7 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 5.8-8.7 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 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 1.9-3.4 3.3=100 QD ARG 124 - HB2 ARG 403 far 0 76 0 - 5.3-23.3 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.0-10.1 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 7.2-12.7 Violated in 0 structures by 0.00 A. Peak 450 from c13no.peaks (3.80, 3.80, 65.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 104 + HA VAL 104 OK 100 100 - 100 Peak 451 from c13no.peaks (1.97, 3.80, 65.63 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-2.4 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 4.8-7.6 HB3 PRO 98 - HA VAL 404 far 0 76 0 - 6.3-23.5 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.6-8.3 HB3 GLN 101 - HA VAL 404 far 0 92 0 - 6.7-19.6 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.8-10.2 HB3 PRO 126 - HA VAL 404 far 0 90 0 - 9.8-28.7 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 7 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.1-2.6 2.3=100 QD1 LEU 122 - HA VAL 104 far 10 100 10 - 1.9-6.7 QD2 LEU 122 - HA VAL 104 far 2 100 3 - 2.3-8.0 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.0-7.4 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 5.9-8.3 QQG VAL 104 - HA VAL 404 far 0 100 0 - 7.3-10.8 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 9.3-12.6 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 2.2-2.4 3.0=100 HA3 GLY 94 - HB VAL 404 far 5 98 5 - 2.4-18.5 HA GLU 113 - HB VAL 404 far 0 100 0 - 3.9-17.2 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 5.7-11.5 HA VAL 104 - HB3 PRO 398 far 0 74 0 - 6.3-23.5 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 6.8-14.0 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 7.3-10.9 HA GLU 113 - HB VAL 104 far 0 100 0 - 7.6-11.5 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 7.7-12.7 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 7.7-8.2 HD2 PRO 126 - HB3 PRO 398 far 0 45 0 - 7.8-31.8 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 7.9-11.4 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 8.0-12.9 HA3 GLY 94 - HB3 PRO 398 far 0 70 0 - 8.1-15.1 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 8.8-13.3 HD3 PRO 58 - HB3 PRO 98 far 0 58 0 - 8.8-19.3 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 8.9-16.6 HA LEU 62 - HB VAL 404 far 0 90 0 - 9.6-14.3 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 9.6-12.7 HD3 PRO 112 - HB VAL 404 far 0 98 0 - 10.0-16.9 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 17 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 - HB3 PRO 398 poor 19 39 48 - 1.7-16.6 QD1 LEU 122 - HB VAL 104 far 5 100 5 - 2.2-7.2 QD2 LEU 122 - HB3 PRO 398 far 2 73 3 - 1.9-21.6 QD1 LEU 122 - HB3 PRO 398 lone 0 74 38 0 1.9-20.4 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 3.2-7.3 QD1 ILE 100 - HB3 PRO 398 far 0 71 0 - 3.4-14.8 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 4.1-7.3 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.2-9.0 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 5.0-15.5 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 6.1-8.5 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 6.5-8.3 QQG VAL 104 - HB VAL 404 far 0 100 0 - 6.6-9.5 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 7.5-11.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 7.7-8.8 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 7.7-11.6 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.6-13.2 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 10 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 3.3-6.4 QB GLU 114 - HA GLN 405 far 0 85 0 - 3.7-17.4 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 5.3-9.0 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 5.3-20.4 QB GLU 114 - HA GLN 105 far 0 85 0 - 6.3-9.2 QG PRO 126 - HA GLN 405 far 0 65 0 - 6.5-28.0 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 8.3-16.3 HB2 PRO 112 - HA GLN 405 far 0 100 0 - 8.5-16.7 QB GLN 59 - HA GLN 405 far 0 92 0 - 8.9-16.6 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 = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.0-2.3 3.3=89, 1215/3.0=41, ~1216=25, 3504/3601=22...(7) HG2 GLU 114 - HA GLN 405 far 0 97 0 - 5.6-21.0 HG2 GLN 101 - HA GLN 105 far 0 68 0 - 6.3-10.4 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 8.6-12.0 QG GLN 105 - HA GLN 405 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 13 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.5-2.5 2.5=100 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.4-3.8 QA GLY 121 - QB GLN 405 far 0 100 0 - 4.1-20.9 QA GLY 127 - QB GLN 405 far 0 99 0 - 5.0-26.4 HA GLN 91 - QB GLN 405 far 0 100 0 - 7.8-17.6 HB3 SER 111 - QB GLN 405 far 0 83 0 - 7.8-19.7 HA GLN 91 - QB GLN 105 far 0 100 0 - 8.1-14.5 HA PHE 92 - QB GLN 105 far 0 85 0 - 8.7-12.3 HA PRO 112 - QB GLN 405 far 0 99 0 - 8.9-15.3 HA PHE 92 - QB GLN 405 far 0 85 0 - 9.1-14.8 QA GLY 121 - QB GLN 105 far 0 100 0 - 9.1-11.8 QA GLY 127 - QB GLN 105 far 0 99 0 - 9.2-20.2 HA PRO 112 - QB GLN 105 far 0 99 0 - 10.0-12.1 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 1.9-2.1 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 3.8-7.9 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 6.2-20.8 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 6.9-10.5 HB2 PRO 58 - QB GLN 405 far 0 99 0 - 8.9-13.0 HG2 GLN 101 - QB GLN 405 far 0 68 0 - 9.6-15.9 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): 2 out of 18 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLN 64 + HA ALA 61 OK 50 84 75 80 1.7-3.6 3.0/2349=28, 2330=27, 264/71=24, 1.8/2332=18...(7) HB2 GLN 64 - HA ALA 361 far 0 84 0 - 3.3-9.5 QB GLN 107 - HA ARG 108 far 0 61 0 - 3.8-5.0 HB VAL 88 - HA ALA 61 far 0 67 0 - 5.5-10.9 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 5.5-19.3 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.6-10.2 HB VAL 88 - HA ALA 361 far 0 67 0 - 7.1-11.5 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.6-12.5 QG GLU 125 - HA GLN 107 far 0 100 0 - 8.6-16.9 HB VAL 119 - HA GLN 107 far 0 60 0 - 8.9-12.3 HB2 PRO 126 - HA GLN 407 far 0 95 0 - 9.2-33.7 QG GLU 125 - HA GLN 407 far 0 100 0 - 9.2-27.9 HB VAL 119 - HA ARG 108 far 0 30 0 - 9.3-13.7 HG3 GLU 114 - HA GLN 407 far 0 60 0 - 9.3-21.6 QG GLU 125 - HA ARG 408 far 0 60 0 - 9.6-28.2 QB GLN 107 - HA ARG 408 far 0 61 0 - 9.8-18.3 HB2 LEU 87 - HA ALA 61 far 0 57 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 4.3-9.2 QG GLN 107 - HA ARG 108 far 0 61 0 - 4.3-6.5 HG2 GLU 113 - HA ALA 361 far 0 59 0 - 4.6-15.5 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 4.6-21.3 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 6.2-7.9 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 7.8-14.0 HG2 GLU 113 - HA GLN 407 far 0 65 0 - 8.4-23.8 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 2.1-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 0 96 0 - 3.8-5.0 HA LEU 122 - QB GLN 107 far 0 89 0 - 6.8-10.4 HB2 SER 111 - QB GLN 407 far 0 87 0 - 8.1-17.0 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.9-11.0 HA ARG 108 - QB GLN 407 far 0 96 0 - 9.8-18.3 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 5.4-19.1 HG3 GLN 59 - QB GLN 407 far 0 97 0 - 8.7-17.9 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 HG LEU 93 - HA PRO 409 far 0 99 0 - 3.8-16.6 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 4.5-17.9 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.4-9.8 HG LEU 93 - HA PRO 109 far 0 99 0 - 6.0-10.7 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 7.4-9.6 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.93 A increased from 3.70 A): 2 out of 11 assignments used, quality = 1.00: * HG2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 QB GLU 114 + HA PRO 109 OK 88 99 90 99 1.9-4.2 3856=78, 2.5/3867=50, 477/2.3=42, 3857/553=39...(10) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 4.8-8.6 QB GLU 114 - HA PRO 409 far 0 99 0 - 5.0-12.6 QB GLN 105 - HA PRO 409 far 0 97 0 - 7.0-20.0 QB GLN 105 - HA PRO 109 far 0 97 0 - 7.3-10.2 QB GLN 59 - HA PRO 409 far 0 100 0 - 7.8-17.3 HB2 PRO 112 - HA PRO 409 far 0 99 0 - 7.9-14.7 HG2 PRO 109 - HA PRO 409 far 0 100 0 - 8.6-15.5 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.7-11.5 QB GLN 59 - HA PRO 109 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 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 - 9.1-16.3 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.69 A increased from 2.54 A): 2 out of 15 assignments used, quality = 0.88: * HG2 PRO 109 + HB2 PRO 109 OK 70 100 70 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 59 99 85 70 1.7-3.2 3856/2.3=24, 4.0/3704=17, 3857/3702=14, ~3867=13...(10) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 3.3-6.7 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 4.9-12.0 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 6.2-13.7 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.3-9.6 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 6.6-15.6 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 6.7-18.3 QB GLN 105 - HB3 PRO 426 far 0 93 0 - 6.7-29.3 HG2 PRO 109 - HB2 PRO 409 far 0 100 0 - 8.3-14.2 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 8.4-12.4 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.6-10.2 HB2 GLU 60 - HB3 PRO 426 far 0 78 0 - 9.1-30.4 HB2 LEU 118 - HB2 PRO 409 far 0 92 0 - 9.2-15.6 QB GLU 85 - HB2 PRO 409 far 0 89 0 - 9.8-16.9 Violated in 1 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 - 9.3-14.9 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 - 4.8-15.5 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 5.1-11.2 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 5.8-7.1 HA2 GLY 110 - HA3 GLY 410 far 0 100 0 - 7.2-13.4 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 9.5-11.8 HA GLU 113 - HA3 GLY 110 far 0 81 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 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 410 far 0 60 0 - 3.8-13.6 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 5.0-6.0 HA3 GLY 110 - HA2 GLY 410 far 0 100 0 - 7.2-13.4 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 2 out of 17 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HB2 PRO 112 + HA PRO 412 OK 38 100 43 89 1.2-6.3 486=25, 2.3/1052=16, 1.8/1042=16, 1041/2.3=15...(21) QB GLU 114 - HA PRO 112 far 0 90 0 - 4.4-5.9 QB GLN 59 - HA PRO 412 far 0 96 0 - 4.6-11.7 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.1-7.3 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.6-8.1 QB GLU 85 - HA PRO 412 far 0 71 0 - 6.3-13.2 QB GLU 114 - HA PRO 412 far 0 90 0 - 6.5-9.1 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 6.6-10.8 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 7.3-10.3 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 7.4-10.9 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 8.3-9.7 QB GLU 85 - HA PRO 112 far 0 71 0 - 8.6-11.5 QB GLN 105 - HA PRO 412 far 0 100 0 - 8.9-15.3 HB2 LEU 118 - HA PRO 412 far 0 76 0 - 9.5-12.9 HB2 GLU 60 - HA PRO 412 far 0 63 0 - 9.7-15.5 QB GLN 105 - HA PRO 112 far 0 100 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 2 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 OK 33 100 35 94 2.2-7.7 1.8/1052=26, 2.3/484=25, 1049=22, 2.3/1042=21...(19) Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 2 out of 14 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 112 + HB2 PRO 412 OK 34 100 40 84 1.2-6.3 484=25, 1052/2.3=15, 1042/1.8=15, 2.3/1041=14...(21) HA PHE 92 - HB2 PRO 412 far 2 95 3 - 3.6-9.8 HA GLN 91 - HB2 PRO 412 far 0 97 0 - 4.6-12.2 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.1-9.8 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 5.6-8.6 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 5.6-8.4 HB3 SER 111 - HB2 PRO 412 far 0 93 0 - 5.7-10.5 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.6-7.3 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 7.4-10.9 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 7.6-11.1 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 7.9-11.5 HA GLN 105 - HB2 PRO 412 far 0 99 0 - 8.5-16.7 HA GLN 82 - HB2 PRO 412 far 0 65 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 4 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 8 100 8 - 2.7-7.6 HB3 CYS 69 - HB2 PRO 412 far 0 63 0 - 9.0-13.1 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 9.8-12.7 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 16 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HG LEU 93 - HA GLU 413 far 2 83 3 - 3.1-15.2 HB2 PRO 109 - HA GLU 413 far 2 68 3 - 2.9-15.9 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 5.5-10.7 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 6.0-12.2 HG LEU 68 - HA ARG 66 far 0 37 0 - 7.0-9.3 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.0-8.9 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 7.0-16.9 HB3 GLU 60 - HA GLU 413 far 0 96 0 - 7.2-15.1 HG LEU 68 - HA ARG 366 far 0 37 0 - 8.4-11.7 HB2 GLU 81 - HA GLU 413 far 0 100 0 - 8.7-18.0 HB2 ARG 103 - HA GLU 413 far 0 81 0 - 8.7-21.3 HG LEU 93 - HA GLU 113 far 0 83 0 - 8.9-12.6 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.1-12.9 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 9.3-13.8 QB GLU 76 - HA ARG 66 far 0 32 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.60 A increased from 3.39 A): 1 out of 13 assignments used, quality = 0.90: * HG3 GLU 113 + HA GLU 113 OK 90 100 90 100 2.1-3.7 1431=86, 1.8/1429=70, 3851/3.0=66, 1267/2.9=44...(11) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 4.4-5.5 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 4.8-10.7 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 5.0-15.3 HG3 GLU 67 - HA ARG 366 far 0 26 0 - 5.1-10.6 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 6.9-11.5 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 7.2-10.5 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 7.7-14.3 HB2 MET 83 - HA ARG 366 far 0 57 0 - 8.4-12.4 HB2 MET 83 - HA ARG 66 far 0 57 0 - 8.4-11.7 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 8.6-13.8 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 8.8-19.2 HG3 GLU 81 - HA GLU 413 far 0 100 0 - 9.2-19.7 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 2.0-3.1 1429=100, 1.8/491=76, 1266/2.9=47, ~3851=39...(14) QB GLU 90 - HA ARG 366 poor 13 56 23 - 2.7-5.6 HG3 GLN 59 - HA GLU 113 far 9 90 10 - 2.5-10.0 HG3 GLN 59 - HA GLU 413 far 2 90 3 - 3.0-10.7 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 4.0-9.7 HG3 GLN 64 - HA ARG 366 far 0 46 0 - 5.4-12.3 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 5.4-14.2 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 6.2-9.6 QG GLN 107 - HA GLU 413 far 0 65 0 - 6.2-18.7 QB GLU 90 - HA ARG 66 far 0 56 0 - 6.4-9.2 HG3 GLN 64 - HA GLU 413 far 0 89 0 - 6.6-18.3 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.9-10.1 QB GLU 90 - HA GLU 413 far 0 99 0 - 8.6-12.6 HG3 GLN 71 - HA ARG 366 far 0 47 0 - 8.6-13.5 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 9.0-13.5 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 9.3-15.7 QG GLN 107 - HA GLU 113 far 0 65 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 1 out of 24 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.8-3.0 3.0=100 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 4.0-16.6 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 4.5-13.0 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 4.8-10.0 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 5.0-5.9 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.2-7.1 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 5.5-10.7 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.6-6.8 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 6.0-12.2 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 6.2-11.5 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 6.3-10.4 HA VAL 104 - HB2 GLU 413 far 0 100 0 - 6.4-21.0 HA LYS 80 - HB2 GLU 381 far 0 64 0 - 6.5-15.1 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 7.0-16.9 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 7.2-11.1 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 7.2-14.4 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 7.8-9.7 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 8.0-16.6 HA GLU 113 - HB2 GLU 381 far 0 67 0 - 8.7-18.0 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.1-11.1 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 9.3-24.4 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 9.4-14.7 HD3 PRO 112 - HB2 GLU 381 far 0 64 0 - 9.6-16.6 HD3 PRO 58 - HB2 GLU 413 far 0 89 0 - 9.8-16.2 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 14 assignments used, quality = 0.95: * HG3 GLU 113 + HB2 GLU 113 OK 94 100 98 96 2.2-2.9 3851=86, 491/3.0=33, 1267/4.0=20, ~1429=18...(7) HG3 GLU 81 + HB2 GLU 81 OK 22 66 35 96 2.2-3.0 2.9=92, 2913/4.0=20, 1058/4.6=18, 1.8/298=15 HB2 MET 83 - HB2 GLU 381 far 5 66 8 - 2.1-9.7 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 3.9-12.6 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 6.4-12.6 HG3 GLU 113 - HB2 GLU 381 far 0 67 0 - 6.5-17.4 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 6.6-14.9 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 6.9-15.3 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.0-9.6 HG3 GLU 81 - HB2 GLU 413 far 0 100 0 - 7.1-19.4 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 7.5-13.4 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 9.0-18.9 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 9.4-21.4 HG3 PRO 58 - HB2 GLU 413 far 0 60 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 16 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 3.4-12.4 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 3.5-11.7 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.5-7.1 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 4.8-13.0 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 5.5-13.2 HG3 GLN 71 - HB2 GLU 81 far 0 55 0 - 6.1-15.6 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 6.1-20.3 HG3 GLN 64 - HB2 GLU 413 far 0 89 0 - 6.7-20.9 HG2 GLU 113 - HB2 GLU 381 far 0 67 0 - 6.9-16.0 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 8.1-14.6 QG GLN 82 - HB2 GLU 413 far 0 83 0 - 8.5-19.6 QB GLU 90 - HB2 GLU 413 far 0 99 0 - 8.8-13.6 QG GLN 82 - HB2 GLU 113 far 0 83 0 - 9.4-19.1 QG GLN 107 - HB2 GLU 113 far 0 65 0 - 9.7-12.9 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 10.0-15.5 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 20 assignments used, quality = 1.00: * HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 2.0-3.5 1446=100, 3864/3.0=53, 1.8/504=52, 3865/3.6=33...(8) HG2 PRO 58 - HA TYR 352 far 0 65 0 - 4.2-10.6 QB GLN 107 - HA GLU 414 far 0 60 0 - 4.8-17.5 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 5.0-10.0 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 5.4-8.7 QG GLU 54 - HA TYR 52 far 0 67 0 - 5.5-8.1 QB GLN 107 - HA GLU 114 far 0 60 0 - 5.8-8.4 QG GLU 54 - HA TYR 352 far 0 67 0 - 5.9-9.6 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 6.4-8.7 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 6.6-11.3 HB VAL 119 - HA GLU 414 far 0 100 0 - 7.1-17.6 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.2-10.0 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.3-11.4 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 7.5-12.9 HG2 PRO 58 - HA GLU 414 far 0 98 0 - 8.0-13.5 HB VAL 119 - HA TYR 352 far 0 69 0 - 8.7-13.1 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.7-12.0 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.8-11.8 HB2 LEU 89 - HA GLU 414 far 0 100 0 - 9.2-13.2 HB VAL 119 - HA TYR 52 far 0 69 0 - 9.3-13.1 Violated in 1 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 25 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.2-2.5 2.5=100 HB2 GLU 60 - HA TYR 352 far 3 61 5 - 3.0-5.3 HB2 GLU 60 - HA TYR 52 far 3 61 5 - 3.0-6.5 HG2 PRO 109 - HA GLU 414 far 2 99 3 - 2.3-15.8 QB GLN 59 - HA TYR 352 lone 1 68 30 3 1.0-9.1 837/832=3 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 3.7-6.8 QB GLN 105 - HA GLU 414 far 0 85 0 - 3.8-19.6 QB GLU 114 - HA GLU 414 far 0 100 0 - 4.4-11.8 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 4.5-7.6 QB GLN 59 - HA GLU 414 far 0 100 0 - 5.1-12.9 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.0-11.1 HB2 LEU 118 - HA GLU 414 far 0 99 0 - 6.2-15.5 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 6.5-10.0 QB GLN 59 - HA TYR 52 far 0 68 0 - 6.5-9.3 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 6.6-12.0 QB GLN 59 - HA GLU 114 far 0 100 0 - 6.8-10.9 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.0-8.6 HB3 GLN 64 - HA TYR 352 far 0 38 0 - 7.6-11.3 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.2-10.6 QB GLU 85 - HA GLU 414 far 0 98 0 - 8.2-16.9 HG3 PRO 98 - HA TYR 52 far 0 61 0 - 8.8-12.7 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 9.4-19.3 QG GLU 90 - HA GLU 414 far 0 68 0 - 9.7-16.6 HG3 PRO 98 - HA TYR 352 far 0 61 0 - 9.8-13.0 QB GLN 105 - HA GLU 114 far 0 85 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.96 A increased from 3.34 A): 2 out of 14 assignments used, quality = 0.96: * HG2 GLU 114 + HA GLU 114 OK 95 100 95 100 3.3-4.1 4.0=94, 1.8/1446=87, 3869/3.0=56, ~3864=40...(8) QG GLN 105 + HA GLU 414 OK 23 97 45 52 1.8-19.0 3269/3288=27, 1290/577=23, 3504/3882=10, 1281/3.6=6 HG2 GLU 60 - HA TYR 52 far 3 56 5 - 3.2-7.9 HG2 GLU 60 - HA TYR 352 far 1 56 3 - 3.2-7.1 HB2 PRO 58 - HA TYR 352 far 0 68 0 - 4.6-10.2 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 5.5-8.0 HG2 GLU 114 - HA GLU 414 far 0 100 0 - 6.4-13.5 HG2 GLN 101 - HA TYR 352 far 0 56 0 - 6.9-11.2 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 7.4-11.6 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 8.6-13.5 HG2 GLN 101 - HA GLU 414 far 0 90 0 - 8.7-21.7 HG2 GLU 60 - HA GLU 414 far 0 90 0 - 9.0-20.5 QG GLN 105 - HA GLU 114 far 0 97 0 - 9.2-12.6 HB2 PRO 58 - HA GLU 414 far 0 100 0 - 9.6-13.1 Violated in 2 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 114 - QB GLU 414 far 0 100 0 - 4.4-11.8 HA ALA 63 - QB GLU 414 far 0 93 0 - 6.0-17.2 HD2 PRO 58 - QB GLU 414 far 0 100 0 - 8.8-15.2 HA GLU 85 - QB GLU 414 far 0 93 0 - 8.8-15.3 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 11 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 - 4.2-6.9 QB GLN 107 - QB GLU 414 far 0 60 0 - 5.4-14.0 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.0-9.8 HG3 GLU 114 - QB GLU 414 far 0 100 0 - 7.1-11.9 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.2-10.4 HG2 PRO 58 - QB GLU 414 far 0 98 0 - 7.4-13.4 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 7.7-11.4 HB VAL 119 - QB GLU 414 far 0 100 0 - 8.3-15.1 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.8-11.6 HG3 GLU 85 - QB GLU 414 far 0 97 0 - 9.0-16.3 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 9 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 7 97 8 - 2.3-16.3 HG2 GLU 114 - QB GLU 414 far 0 100 0 - 6.3-11.2 QG GLN 105 - QB GLU 114 far 0 97 0 - 6.6-9.8 HB2 PRO 58 - QB GLU 414 far 0 100 0 - 8.3-12.5 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 8.7-19.0 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.8-13.1 HG2 GLU 85 - QB GLU 414 far 0 100 0 - 9.4-17.4 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 9.8-18.7 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 9 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 62 - HA ALA 416 far 0 88 0 - 3.4-9.9 QB ALA 115 - HA ALA 416 far 0 95 0 - 3.5-9.3 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.5-3.8 QB ALA 115 - HA ALA 415 far 0 100 0 - 3.9-8.4 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.6-9.2 HG LEU 62 - HA ALA 415 far 0 96 0 - 5.4-13.6 HG LEU 62 - HA ALA 115 far 0 96 0 - 7.6-12.2 QB ALA 55 - HA ALA 416 far 0 56 0 - 9.9-15.1 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 - 3.5-9.3 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.5-3.8 HA ALA 115 - QB ALA 415 far 0 100 0 - 3.9-8.4 HA GLN 59 - QB ALA 415 far 0 85 0 - 4.2-10.4 HA LEU 89 - QB ALA 115 far 0 100 0 - 5.5-7.4 HA LEU 89 - QB ALA 415 far 0 100 0 - 5.7-8.7 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.8-8.2 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.9-8.8 QA GLY 106 - QB ALA 415 far 0 92 0 - 9.3-13.4 HA LEU 65 - QB ALA 415 far 0 85 0 - 9.8-13.4 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 10 100 10 - 1.7-7.0 QB ALA 116 - HA ALA 415 far 2 95 3 - 3.0-10.8 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.9-5.0 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 12 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 - 1.7-7.0 HA ALA 115 - QB ALA 416 far 0 96 0 - 3.0-10.8 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.1-8.8 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.3-8.1 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.0-11.9 QA GLY 106 - QB ALA 416 far 0 65 0 - 7.0-15.9 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 8.5-15.9 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.6-12.0 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 9.4-14.1 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.9-12.0 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 10 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 417 far 2 65 3 - 2.8-15.1 HB2 LEU 96 - HA ALA 417 far 0 78 0 - 4.5-18.0 HB2 LEU 96 - HA GLU 353 far 0 75 0 - 7.0-12.1 QB ALA 63 - HA ALA 117 far 0 65 0 - 7.1-13.8 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 7.2-11.6 QB ALA 117 - HA ALA 417 far 0 100 0 - 8.5-11.3 QB ALA 63 - HA GLU 353 far 0 62 0 - 8.9-13.7 QG ARG 108 - HA ALA 417 far 0 99 0 - 9.4-22.1 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 9.6-12.2 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 14 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 far 2 49 5 - 2.1-5.1 HA ALA 117 - QB ALA 363 far 0 64 0 - 2.8-15.1 HA GLU 60 - QB ALA 363 far 0 49 0 - 4.2-7.7 HA GLU 60 - QB ALA 417 far 0 87 0 - 4.5-14.4 HA GLU 67 - QB ALA 363 far 0 31 0 - 5.7-8.0 HA THR 56 - QB ALA 63 far 0 57 0 - 6.5-11.1 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.5-8.4 HA THR 56 - QB ALA 417 far 0 96 0 - 6.9-16.2 HA ALA 117 - QB ALA 63 far 0 64 0 - 7.1-13.8 HA GLU 60 - QB ALA 117 far 0 87 0 - 8.0-12.5 HA ALA 117 - QB ALA 417 far 0 100 0 - 8.5-11.3 HA THR 56 - QB ALA 363 far 0 57 0 - 8.6-13.7 HA GLU 53 - QB ALA 363 far 0 61 0 - 8.9-13.7 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 11 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLN 105 - HA LEU 418 far 5 68 8 - 3.1-20.9 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.2-7.1 QB GLN 59 - HA LEU 418 far 0 97 0 - 6.1-14.9 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.4-9.3 QB GLN 59 - HA LEU 118 far 0 97 0 - 6.8-12.6 HG2 PRO 109 - HA LEU 418 far 0 92 0 - 7.9-17.9 QB GLN 105 - HA LEU 118 far 0 68 0 - 8.6-10.5 HG3 PRO 98 - HA LEU 418 far 0 85 0 - 9.1-26.0 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 9.4-19.1 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 9.8-15.4 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 3 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 QB ALA 102 - HA LEU 418 far 0 83 0 - 4.0-20.8 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 1 out of 9 assignments used, quality = 0.95: * HG LEU 118 + HA LEU 118 OK 95 100 95 100 2.5-3.9 2.1/887=85, 888=81, 3912/3.0=57, ~3916=31...(9) HB3 GLN 101 - HA LEU 418 far 2 90 3 - 3.2-22.5 HG LEU 122 - HA LEU 118 far 0 100 0 - 4.5-8.0 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 4.5-8.5 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 5.3-12.2 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 7.0-18.5 HB3 GLU 113 - HA LEU 418 far 0 90 0 - 7.4-18.7 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 7.5-11.4 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 8.3-20.7 Violated in 3 structures by 0.02 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 7 assignments used, quality = 0.74: QD2 LEU 118 + HA LEU 118 OK 74 89 85 98 1.8-4.1 887=89, 2.1/528=45, 3916/3.0=35, ~3912=18...(11) ! QD1 LEU 118 - HA LEU 118 far 8 100 8 - 2.5-4.1 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 4.3-14.5 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 6.7-12.4 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 7.0-17.1 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 8.3-14.7 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 10.0-11.9 Violated in 5 structures by 0.19 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 9 assignments used, quality = 0.85: * QD2 LEU 118 + HA LEU 118 OK 85 100 85 100 1.8-4.1 887=100, 2.1/528=45, 3916/3.0=39, ~3912=18...(11) QD1 LEU 118 - HA LEU 118 far 7 89 8 - 2.5-4.1 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 4.3-14.5 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.2-7.7 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 6.7-12.4 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 7.0-17.1 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 8.3-14.7 QG2 ILE 100 - HA LEU 418 far 0 92 0 - 9.3-14.4 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 10.0-11.9 Violated in 5 structures by 0.19 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 4.7-9.6 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 7.8-15.8 HA LEU 118 - HB2 LEU 418 far 0 100 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 3 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 - 6.2-20.8 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.3-11.3 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 13 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 103 - HB2 LEU 118 far 7 87 8 - 3.5-9.0 HB3 GLN 101 - HB2 LEU 418 far 2 90 3 - 3.9-21.2 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 4.3-18.1 HG LEU 122 - HB2 LEU 118 far 0 100 0 - 4.5-9.4 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 5.1-17.5 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 7.7-14.5 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 7.8-12.3 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.8-14.8 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 7.9-10.8 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 9.5-12.9 HB3 PRO 112 - HB2 LEU 418 far 0 68 0 - 9.8-14.7 HB3 ARG 103 - HB2 LEU 418 far 0 87 0 - 9.9-20.0 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 2.0-3.1 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.2 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 2 100 3 - 2.9-14.3 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 4.2-10.9 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 5.7-17.3 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 7.6-12.7 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 7.7-11.8 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 8.5-13.9 QG1 VAL 88 - HB2 LEU 418 far 0 71 0 - 9.0-13.6 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 11 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.0-3.1 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 2 83 3 - 2.9-14.3 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 4.2-10.9 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.7-8.7 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 5.7-17.3 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.6-12.7 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 7.7-11.8 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 8.5-13.9 QG1 VAL 88 - HB2 LEU 418 far 0 99 0 - 9.0-13.6 QG2 ILE 100 - HB2 LEU 418 far 0 92 0 - 9.8-14.4 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 9 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.8 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 5.2-8.7 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 8.6-16.7 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 23 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 4.2-6.3 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 4.7-20.3 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.9-7.7 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 6.5-9.3 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 7.2-15.7 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 7.7-13.1 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 8.5-16.6 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 8.5-13.7 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 8.9-25.8 HB2 PRO 112 - HB3 LEU 418 far 0 76 0 - 9.0-16.7 HG3 PRO 97 - HB3 LEU 118 far 0 81 0 - 9.8-13.9 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 15 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 122 - HB3 LEU 118 far 3 100 3 - 4.0-8.7 HB2 ARG 74 -?HB3 LEU 373 far 2 48 5 - 3.4-10.3 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.4-8.5 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 4.4-22.0 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 5.6-17.9 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 5.9-19.1 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 6.6-13.6 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.4-13.9 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 8.6-12.0 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 8.8-12.5 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 1.9-3.2 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-3.2 3.1=100 QG1 VAL 77 -?HB3 LEU 73 far 2 26 8 - 3.1-4.7 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 3.8-13.7 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 5.0-11.5 HB3 LEU 96 - HB3 LEU 418 far 0 96 0 - 6.6-16.7 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 8.0-11.8 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 8.6-13.3 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 9.5-13.4 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 2.1-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-3.2 3.1=100 QG2 VAL 77 -?HB3 LEU 73 far 5 26 18 - 3.0-5.9 QG1 VAL 77 -?HB3 LEU 73 far 4 49 8 - 3.1-4.7 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 3.8-13.7 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 5.0-11.5 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 6.1-8.4 HB3 LEU 96 - HB3 LEU 418 far 0 100 0 - 6.6-16.7 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 8.0-11.8 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 8.6-13.3 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 9.5-13.4 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 2.2-3.0 3.0=100 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 4.4-11.4 QB GLN 107 - HA VAL 119 far 0 60 0 - 4.5-8.0 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 5.5-11.5 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 6.7-9.9 QG GLU 54 - HA VAL 119 far 0 99 0 - 6.9-15.0 HB VAL 119 - HA VAL 419 far 0 100 0 - 8.5-12.3 QG GLU 54 - HA VAL 419 far 0 99 0 - 9.2-15.2 HG2 PRO 97 - HA VAL 419 far 0 93 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 1.9-3.0 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 7.8-10.0 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 2.4-3.2 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 6.6-10.4 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 2.2-3.0 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 8.5-12.3 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 - 5.4-9.1 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 - 4.9-9.3 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 4 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 7.6-12.1 QB TYR 52 - HA ASP 420 far 0 83 0 - 8.0-12.5 HB2 ASP 120 - HA ASP 420 far 0 100 0 - 8.9-16.3 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 3 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 8.9-15.7 HG2 GLN 64 - HA ASP 420 far 0 99 0 - 9.2-20.6 Violated in 0 structures by 0.00 A. Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 125 - HB2 ASP 120 far 0 68 0 - 4.2-11.5 HA ASP 120 - HB2 ASP 420 far 0 100 0 - 8.9-16.3 Violated in 0 structures by 0.00 A. Peak 555 from c13no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 556 from c13no.peaks (2.72, 2.80, 41.55 ppm; 2.41 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 64 - HB2 ASP 420 far 0 99 0 - 7.4-21.2 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.2-2.9 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 5.5-12.2 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 8.9-15.7 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 420 far 0 83 0 - 7.2-12.4 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 7.4-13.0 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 2.4-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.5-8.2 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 4.9-6.7 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 2.4-3.8 3.7=100 HB3 GLU 125 - HA LEU 122 lone 6 100 30 19 2.5-6.9 1337/6.9=16, 3607/4.4=4 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 4.7-6.6 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.2-10.8 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 8.2-23.9 Violated in 3 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.38 A increased from 2.84 A): 1 out of 5 assignments used, quality = 0.92: QD2 LEU 122 + HA LEU 122 OK 92 100 93 99 1.8-3.5 934=66, 3991/2.9=41, 3992/3.6=29, 569/3.0=28...(20) ! QD1 LEU 122 - HA LEU 122 far 3 100 3 - 1.8-4.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.2-9.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.2-8.2 QQG VAL 104 - HA LEU 422 far 0 100 0 - 9.3-14.8 Violated in 2 structures by 0.02 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.38 A increased from 2.84 A): 1 out of 5 assignments used, quality = 0.92: * QD2 LEU 122 + HA LEU 122 OK 92 100 93 99 1.8-3.5 934=66, 3991/2.9=41, 3992/3.6=29, 570/3.0=28...(20) QD1 LEU 122 - HA LEU 122 far 2 100 3 - 1.8-4.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.2-9.2 QQG VAL 104 - HA LEU 122 far 0 100 0 - 6.2-8.2 QQG VAL 104 - HA LEU 422 far 0 100 0 - 9.3-14.8 Violated in 2 structures by 0.02 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 3.8-5.6 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 6 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 32 87 48 78 2.6-5.2 3556/3.1=23, ~3543=22, 1.8/448=17, ~4007=14...(14) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 5.1-8.7 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 5.8-10.8 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 7.0-21.5 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.4-10.7 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 7 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.6 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.1-6.8 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.1-7.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 8.9-13.2 QD1 ILE 100 - HB2 LEU 422 far 0 97 0 - 8.9-12.1 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 9.1-14.7 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 7 assignments used, quality = 1.00: * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.6 3.1=100 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.1-6.8 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 4.1-7.0 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 8.9-13.2 QD1 ILE 100 - HB2 LEU 422 far 0 96 0 - 8.9-12.1 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 9.1-14.7 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 3 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.4-11.6 HB3 ARG 103 - HA ARG 424 far 0 85 0 - 9.2-25.0 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 1 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 3.3-4.2 1247=100, 2.1/573=94, 4051/3.0=89, 4052/3.0=88...(7) QD ARG 103 - HA ARG 424 far 0 76 0 - 6.5-23.7 QD ARG 103 - HA ARG 124 far 0 76 0 - 6.9-10.9 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 3 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.4-2.9 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 8.4-11.6 HA ARG 124 - HB3 ARG 403 far 0 46 0 - 9.2-25.0 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 403 far 0 46 0 - 6.0-22.8 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 7.8-12.0 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 2.1-3.4 3.3=100 QD ARG 124 - HB3 ARG 403 far 0 46 0 - 5.7-23.8 QD ARG 103 - HB2 ARG 424 far 0 76 0 - 6.0-23.5 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 6.6-11.9 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.2-11.4 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 8.5-13.1 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 3 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 - 3.9-6.1 QG GLU 99 - HA PRO 126 far 0 68 0 - 7.8-17.0 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 3 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 5.2-7.4 QA GLY 128 - HA PRO 426 far 0 90 0 - 6.0-32.8 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 5 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 - 8.2-13.8 HA3 GLY 57 - HB2 PRO 426 far 0 93 0 - 8.5-26.2 HA PHE 47 - HB VAL 88 far 0 90 0 - 8.7-12.8 HA PHE 47 - HB VAL 388 far 0 90 0 - 9.7-15.0 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 9 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 388 far 1 49 3 - 2.4-8.0 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.2-8.0 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.3-7.7 QB GLN 105 - HB2 PRO 426 far 0 65 0 - 6.0-30.2 HG LEU 68 - HB VAL 88 far 0 54 0 - 7.3-13.7 HB2 GLU 41 - HB VAL 88 far 0 80 0 - 8.0-14.3 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 8.1-18.2 HB3 PRO 58 - HB VAL 388 far 0 91 0 - 9.1-14.0 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 16 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 27 68 40 100 2.1-6.8 2429/2.1=63, 2430/2.1=59, ~3145=34, ~2425=32...(16) QA GLY 128 - HB2 PRO 126 far 11 90 13 - 3.7-7.2 HD3 PRO 112 - HB VAL 388 far 4 80 5 - 3.8-10.3 QA GLY 128 - HB2 PRO 426 far 2 90 3 - 4.3-34.6 HD3 PRO 112 - HB VAL 88 far 2 80 3 - 4.2-8.7 HA ARG 66 - HB VAL 388 far 2 68 3 - 4.1-7.9 HA GLU 113 - HB VAL 388 far 2 64 3 - 4.2-11.7 HA ARG 48 - HB VAL 88 far 0 86 0 - 5.9-11.7 HA GLU 113 - HB VAL 88 far 0 64 0 - 6.8-12.3 HA ARG 48 - HB VAL 388 far 0 86 0 - 7.7-14.6 HA GLU 81 - HB VAL 88 far 0 88 0 - 7.9-12.7 HA VAL 104 - HB2 PRO 426 far 0 71 0 - 9.1-29.4 HA2 GLY 110 - HB VAL 388 far 0 93 0 - 9.7-17.1 HD3 PRO 58 - HB2 PRO 426 far 0 99 0 - 9.8-24.8 HA GLU 81 - HB VAL 388 far 0 88 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 15 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 31 98 35 92 1.4-7.1 2.3/2139=28, 2.3/2133=25, ~2140=21, ~2131=20...(11) HG2 PRO 58 - QG1 VAL 119 far 5 98 5 - 2.9-7.5 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.7-7.2 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 5.4-9.1 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.4-7.5 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 6.5-12.1 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.6-12.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.3-12.7 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 7.5-9.1 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 7.7-14.4 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 9.3-13.9 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.3-13.2 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 9.5-14.3 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 9.6-12.5 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 27 99 38 71 1.7-4.2 2.5/4039=43, ~2729=14, 1.8/3554=12, 3555=9...(11) HG2 ARG 103 - QG2 ILE 100 far 2 87 3 - 3.0-5.4 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 5.5-9.1 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 7.4-16.5 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 7.7-11.8 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 8.3-10.4 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 8.4-12.9 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.6-14.4 HG2 ARG 103 - QG2 ILE 400 far 0 87 0 - 8.8-14.5 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 2.2-2.6 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 2 99 3 - 2.3-8.2 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.1-7.6 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 7.1-14.5 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 8.3-12.0 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 8.3-14.5 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 8.5-14.6 HB3 ARG 124 - HG12 ILE 400 far 0 90 0 - 9.1-20.9 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.3-15.4 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 2.8-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 5 99 5 - 2.1-7.2 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.1-7.6 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 7.1-14.5 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.8-13.8 HB ILE 100 - HG13 ILE 400 far 0 100 0 - 7.9-12.0 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 7.9-14.0 HB3 ARG 124 - HG13 ILE 400 far 0 90 0 - 8.1-20.8 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 1 out of 11 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.2-2.8 3.2=92, ~1611=31, 3495/3488=29, 1136/3489=23...(16) HG2 ARG 123 - QD1 ILE 100 poor 16 99 28 60 1.8-5.9 2.5/2729=43, 625/3.0=11, 4038=9, ~3554=5...(6) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.4-7.6 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 6.7-10.8 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.7-11.6 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 6.7-12.0 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 6.8-9.1 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 7.1-10.3 HG2 GLN 91 - QD1 ILE 400 far 0 76 0 - 8.2-14.0 HG2 ARG 103 - QD1 ILE 400 far 0 87 0 - 8.6-13.5 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 8.6-15.5 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 2 out of 9 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.0-3.1 3.2=100 QG1 VAL 88 + HA VAL 388 OK 22 100 35 64 2.0-4.6 677=13, 2.1/357=12, 3166/3.6=12, 2768/3.0=11...(14) QD2 LEU 86 - HA VAL 388 far 0 89 0 - 3.8-9.7 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.3-7.3 QD1 LEU 93 - HA VAL 388 far 0 63 0 - 6.7-11.7 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.9-10.1 QG2 VAL 77 - HA VAL 88 far 0 81 0 - 8.9-13.3 QG1 VAL 77 - HA VAL 88 far 0 100 0 - 9.9-12.8 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 2.4-2.6 3.0=100 HB3 HIS 51 - HA HIS 351 lone 0 100 20 1 2.8-10.9 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.4-9.0 HB3 CYS 49 - HA HIS 351 far 0 98 0 - 8.5-15.2 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 3 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-3.7 3.8=100 HA GLN 101 - QG GLN 105 far 0 71 0 - 4.6-7.1 HA GLN 101 - HG2 GLN 401 far 0 100 0 - 7.1-14.3 Violated in 1 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 1.9-3.0 3.2=100 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 4.2-10.6 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 4.4-8.7 HA SER 79 - QG2 VAL 77 far 0 83 0 - 4.8-7.4 HA SER 79 - QG2 VAL 377 far 0 83 0 - 5.5-9.3 HB2 SER 79 - QG2 VAL 377 far 0 83 0 - 6.1-10.6 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 = 0.93: * HA VAL 77 + QG1 VAL 77 OK 93 100 95 98 2.4-2.8 3.2=81, 2.9/2763=36, 3.6/2764=28, 265/2.1=28...(12) HA VAL 77 - QG1 VAL 377 far 0 100 0 - 4.0-8.6 HA SER 79 - QG1 VAL 77 far 0 83 0 - 5.1-7.6 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 6.2-8.7 HA SER 79 - QG1 VAL 377 far 0 83 0 - 6.6-10.4 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 7.4-11.5 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.8-11.1 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.9-11.9 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 2 assignments used, quality = 0.99: * HA VAL 88 + QG2 VAL 88 OK 99 100 100 99 2.2-3.1 3.2=96, 3.0/1121=40, 3.6/1138=28, ~3160=18...(9) HA VAL 88 - QG2 VAL 388 poor 12 100 25 49 2.6-4.0 357=14, 635/2.1=10, 3139/2425=8, 3.0/3161=8...(10) 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 5 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.0-3.1 3.2=100 HA VAL 88 - QG1 VAL 388 poor 15 100 23 67 2.0-4.6 635=16, 357/2.1=11, 3.6/3166=11, 3.0/2768=10...(17) HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 6.1-11.5 HD3 PRO 40 - QG1 VAL 377 far 0 80 0 - 9.7-13.7 HA VAL 88 - QG1 VAL 77 far 0 100 0 - 9.9-12.8 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 2.1-2.6 2.3=100 HA GLU 113 - QQG VAL 404 lone 1 100 28 3 1.7-12.7 5.4/3882=3 HA3 GLY 94 - QQG VAL 404 lone 0 98 48 0 1.6-12.8 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 4.8-8.5 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 4.9-7.9 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.0-7.5 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 5.5-9.8 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 6.5-8.5 HA GLU 113 - QQG VAL 104 far 0 100 0 - 6.7-8.8 HD2 PRO 126 - QQG VAL 404 far 0 71 0 - 6.8-19.5 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 6.9-12.1 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 7.1-11.6 HA VAL 104 - QQG VAL 404 far 0 100 0 - 7.3-10.8 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.5-9.2 HA LEU 62 - QQG VAL 104 far 0 90 0 - 7.6-10.3 HA LEU 62 - QQG VAL 404 far 0 90 0 - 7.8-10.1 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 8.8-13.3 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 684 from c13no.peaks (3.05, 3.05, 39.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 92 + HB3 PHE 92 OK 100 100 - 100 HB3 PHE 47 + HB3 PHE 47 OK 54 54 - 100 Peak 685 from c13no.peaks (3.99, 3.05, 39.89 ppm; 4.14 A): 2 out of 17 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-2.7 3.0=100 HA PHE 92 + HB3 PHE 392 OK 45 100 48 96 2.3-7.1 384/1.8=26, 3239/2.5=24, 3.0/3247=24, 3.7/3244=22...(27) HA PRO 112 - HB3 PHE 392 far 17 95 18 - 2.1-7.8 HA PRO 112 - HB3 PHE 92 far 14 95 15 - 2.7-6.6 HA GLN 91 - HB3 PHE 392 far 13 76 18 - 2.6-9.5 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 5.2-11.7 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.3-6.1 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.4-5.8 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 6.3-13.5 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 7.3-11.2 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 8.4-12.3 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 8.6-12.0 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 8.7-12.8 HA PHE 92 - HB3 PHE 347 far 0 67 0 - 8.7-14.1 HA ARG 46 - HB3 PHE 347 far 0 60 0 - 8.8-14.7 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 9.0-11.0 HA GLN 105 - HB3 PHE 392 far 0 85 0 - 9.2-15.2 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 2.7-4.2 3.8=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 6.4-9.5 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 2.0-4.1 3.8=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 6.4-9.1 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 2.2-2.9 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 6.4-11.6 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 5 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 MET 83 - HA MET 383 far 0 100 0 - 6.4-11.6 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.5-8.4 HB3 LEU 87 - HA MET 383 far 0 68 0 - 7.0-11.5 Violated in 0 structures by 0.00 A. Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 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 2.1-3.0 3.2=99 HA THR 56 - QG2 THR 356 far 10 100 10 - 1.9-9.3 HA ALA 55 - QG2 THR 356 far 0 68 0 - 3.5-11.5 HA GLU 53 - QG2 THR 56 far 0 83 0 - 3.6-6.0 HA GLU 53 - QG2 THR 356 far 0 83 0 - 3.7-7.6 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.7-6.1 HA ALA 117 - QG2 THR 356 far 0 96 0 - 5.0-14.0 HA ALA 117 - QG2 THR 56 far 0 96 0 - 8.5-13.5 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 4 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-4.5 285=100, 284/2.5=89, 731/1.8=76, 3.0/2868=74...(13) HA LEU 84 - HE2 LYS 80 far 0 65 0 - 7.3-10.5 HA ARG 66 - HE2 LYS 80 far 0 97 0 - 8.0-14.1 HA LEU 84 - HE2 LYS 380 far 0 65 0 - 8.0-11.5 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 2.3-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 5.6-9.1 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 5.8-12.1 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.1-3.6 3.7=100 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.90: * HE3 LYS 80 + HA LYS 80 OK 90 100 90 100 2.6-5.0 2.5/284=91, 1.8/285=82, 744=75, 1037/2.9=67...(10) Violated in 1 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 2.1-3.6 3.7=100 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 4.7-13.3 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.1-11.3 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 6.5-12.3 HA LYS 80 - HG3 LYS 380 far 0 100 0 - 9.0-13.0 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 2.0-4.2 3.7=100 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 4.8-14.0 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 7.0-11.5 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 7.2-12.6 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 8.8-14.0 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 6 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.4-10.1 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 6.1-13.0 HA LEU 84 - HB3 LYS 380 far 0 65 0 - 6.7-10.9 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 9.0-14.1 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 9.3-16.9 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 2.2-2.9 3.0=100 HA LEU 84 - HB2 LYS 380 far 0 65 0 - 5.4-10.0 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 6.0-9.6 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 7.3-12.4 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 7.5-13.3 Violated in 0 structures by 0.00 A. Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.99: * HA LYS 80 + QD LYS 80 OK 99 100 100 99 1.7-3.6 4.4=99 HA ARG 66 - QD LYS 80 far 0 97 0 - 5.4-11.7 HA LEU 84 - QD LYS 380 far 0 65 0 - 5.6-10.2 HA LEU 84 - QD LYS 80 far 0 65 0 - 6.6-9.1 HA LYS 80 - QD LYS 380 far 0 100 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 4 assignments used, quality = 0.95: * HA LYS 80 + HE3 LYS 80 OK 95 100 95 100 2.6-5.0 731=100, 284/2.5=97, 285/1.8=93, 2.9/1037=78...(10) HA LEU 84 - HE3 LYS 380 far 0 65 0 - 7.8-12.9 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.0-11.4 HA ARG 66 - HE3 LYS 80 far 0 97 0 - 8.1-14.7 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 3 out of 10 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-2.8 2.9=100 HG LEU 62 + HA LEU 62 OK 50 82 63 97 2.1-3.9 4.3=49, 2.1/779=42, 884/3.0=39, 150/3.0=27...(19) HG LEU 62 + HA LEU 362 OK 23 82 30 91 1.0-5.8 2.1/779=19, 884/3.0=18, 2278/4.0=14, 2279/4.0=14...(29) QB ALA 115 - HA LEU 362 far 0 71 0 - 5.2-9.5 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 5.8-9.3 QB ALA 115 - HA LEU 62 far 0 71 0 - 6.7-8.4 HB3 LEU 93 - HA LEU 345 far 0 81 0 - 7.6-17.5 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.4-11.2 HB3 LEU 93 - HA LEU 45 far 0 81 0 - 9.9-15.7 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-3.0 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.3-3.0 3.0=100 QB ARG 48 - HA LEU 45 poor 14 65 38 59 1.9-5.0 3.3/1958=33, 5.4/103=18, 6.1/673=13, 2.1/748=13 HB2 LEU 62 - HA LEU 362 far 4 82 5 - 2.9-4.9 HG LEU 89 - HA LEU 62 far 0 54 0 - 5.6-11.7 HG LEU 89 - HA LEU 362 far 0 54 0 - 5.6-10.6 QB ARG 48 - HA LEU 345 far 0 65 0 - 7.2-12.9 QB ARG 48 - HA LEU 62 far 0 47 0 - 8.1-11.4 HG LEU 89 - HA LEU 345 far 0 73 0 - 8.5-19.4 QB LEU 84 - HA LEU 62 far 0 83 0 - 8.6-10.2 HB2 LEU 86 - HA LEU 62 far 0 79 0 - 8.8-13.9 QB ARG 48 - HA LEU 362 far 0 47 0 - 8.9-11.3 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 9.1-14.6 QB LEU 84 - HA LEU 45 far 0 100 0 - 9.2-13.8 HG3 PRO 109 - HA LEU 362 far 0 80 0 - 9.3-13.4 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 9.6-15.0 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.87 A increased from 3.64 A): 2 out of 16 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.4-3.7 758=92, 2.1/764=90, 1949/3.0=53, ~1942=41...(17) QG ARG 48 + HA LEU 45 OK 31 100 50 63 1.5-6.2 747/1958=38, 1987/103=26, 7.3/673=14, 2.1/747=6 QB ALA 95 - HA LEU 362 far 2 82 3 - 3.3-5.7 QG ARG 66 - HA LEU 62 far 0 54 0 - 4.2-6.2 QB ALA 95 - HA LEU 62 far 0 82 0 - 4.8-5.8 QG ARG 66 - HA LEU 362 far 0 54 0 - 5.2-8.3 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.1-6.7 QG ARG 48 - HA LEU 345 far 0 100 0 - 6.5-12.7 QB ALA 43 - HA LEU 345 far 0 99 0 - 6.7-12.3 QB ALA 95 - HA LEU 45 far 0 100 0 - 7.0-12.0 QG ARG 48 - HA LEU 62 far 0 82 0 - 7.1-10.5 QB ALA 95 - HA LEU 345 far 0 100 0 - 7.9-12.9 QG ARG 66 - HA LEU 345 far 0 73 0 - 8.1-13.4 QG ARG 48 - HA LEU 362 far 0 82 0 - 9.0-12.8 QG ARG 66 - HA LEU 45 far 0 73 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.25 A increased from 3.78 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 3.8-4.1 4.0=100 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 5.1-9.6 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 5.7-9.3 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 5.9-9.6 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 6.6-10.3 QD1 LEU 89 - HA LEU 345 far 0 100 0 - 7.0-17.3 QD2 LEU 93 - HA LEU 345 far 0 78 0 - 8.0-16.4 HG LEU 73 - HA LEU 45 far 0 63 0 - 8.9-14.1 QD2 LEU 93 - HA LEU 45 far 0 78 0 - 9.0-15.1 QD1 LEU 89 - HA LEU 45 far 0 100 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 2 out of 17 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 100 100 100 100 1.9-3.0 764=100, 1942/2.9=58, 2.1/758=43, 1953/3.0=26...(18) QD1 LEU 65 + HA LEU 62 OK 34 54 85 73 1.1-4.0 2368=17, 906/3.6=15, 2361/3.9=13, 3.1/2356=12...(15) QD1 LEU 65 - HA LEU 362 poor 10 54 40 45 1.1-3.7 2401/428=12, 2368=9, 2361/4.0=9, 906/3.6=7...(10) QD2 LEU 89 - HA LEU 362 far 2 79 3 - 3.2-7.5 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 4.0-8.6 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 5.8-9.7 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 6.9-9.4 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 8.2-12.4 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 8.2-10.9 QD2 LEU 89 - HA LEU 345 far 0 99 0 - 8.3-15.8 QD1 LEU 87 - HA LEU 345 far 0 97 0 - 8.8-11.8 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 8.9-10.2 QD2 LEU 45 - HA LEU 345 far 0 100 0 - 9.2-16.6 QD2 LEU 45 - HA LEU 62 far 0 83 0 - 9.4-12.9 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 9.7-13.3 QD1 LEU 84 - HA LEU 45 far 0 97 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.7-3.0 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.3-3.0 3.0=100 HA LEU 62 - HB2 LEU 362 far 13 86 15 - 2.9-4.9 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 5.4-9.5 HA3 GLY 94 - HB2 LEU 362 far 0 70 0 - 6.1-11.7 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 6.5-9.7 HA2 GLY 94 - HB2 LEU 362 far 0 99 0 - 7.1-11.9 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.3-12.7 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 8.2-12.9 HA3 GLY 94 - HB2 LEU 345 far 0 71 0 - 9.1-18.4 HA3 GLY 94 - HB2 LEU 45 far 0 71 0 - 9.4-17.7 HA LEU 84 - HB2 LEU 45 far 0 100 0 - 9.8-14.5 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 6 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.8 2.9=100 HA3 GLY 94 - HB3 LEU 345 far 0 71 0 - 7.5-17.6 HA3 GLY 94 - HB3 LEU 45 far 0 71 0 - 8.3-16.8 HA2 GLY 94 - HB3 LEU 345 far 0 99 0 - 9.1-16.5 HA LEU 84 - HB3 LEU 45 far 0 100 0 - 9.3-15.7 HA2 GLY 94 - HB3 LEU 45 far 0 99 0 - 10.0-15.1 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 9 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.4-3.7 764/2.1=92, 4.3=80, 3.0/1949=56, ~1942=43...(18) HA LYS 80 - QG ARG 74 poor 18 32 55 - 1.2-4.5 HA LEU 84 - QG ARG 74 far 0 60 0 - 4.2-7.9 HA LEU 84 - QG ARG 374 far 0 60 0 - 5.2-10.5 HA LYS 80 - QG ARG 374 far 0 32 0 - 6.8-12.0 HA3 GLY 94 - HG LEU 45 far 0 71 0 - 8.1-17.2 HA3 GLY 94 - HG LEU 345 far 0 71 0 - 9.1-17.4 HA LEU 84 - HG LEU 45 far 0 100 0 - 9.2-15.8 HA2 GLY 94 - HG LEU 45 far 0 99 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 4.18 A increased from 3.72 A): 1 out of 20 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 3.8-4.1 4.0=100 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 4.7-9.8 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 4.9-11.9 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 5.1-9.6 HA2 GLY 94 - QD1 LEU 389 far 0 59 0 - 5.6-14.8 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 5.9-9.6 HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 6.5-14.7 HA LEU 45 - QD1 LEU 389 far 0 61 0 - 7.0-17.3 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 7.1-9.9 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 7.3-10.7 HA3 GLY 94 - QD1 LEU 45 far 0 71 0 - 7.3-15.6 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 7.4-12.5 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 7.6-12.2 HA3 GLY 94 - QD1 LEU 345 far 0 71 0 - 8.2-15.4 HA LEU 84 - QD1 LEU 45 far 0 100 0 - 8.5-13.5 HA2 GLY 94 - QD1 LEU 45 far 0 99 0 - 8.7-14.3 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 9.4-14.3 HA2 GLY 94 - QD1 LEU 345 far 0 99 0 - 9.5-16.0 HA LYS 80 - QD1 LEU 389 far 0 33 0 - 9.5-16.3 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 1 out of 23 assignments used, quality = 0.83: * HA LEU 45 + QD2 LEU 45 OK 83 100 85 98 1.9-3.0 750=55, 2.9/1942=50, 758/2.1=36, 3.0/1953=21...(17) HA LEU 62 - QD2 LEU 389 far 0 83 0 - 3.2-7.5 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 3.2-10.2 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 4.0-8.6 HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.2-9.4 HA2 GLY 94 - QD2 LEU 389 far 0 97 0 - 4.9-13.2 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 5.0-13.2 HA3 GLY 94 - QD2 LEU 389 far 0 67 0 - 5.2-12.8 HA3 GLY 94 - QD2 LEU 345 far 0 71 0 - 6.0-12.9 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 6.1-9.9 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 6.4-11.9 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 6.6-11.5 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.7-11.8 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.9-11.0 HA2 GLY 94 - QD2 LEU 345 far 0 99 0 - 7.3-13.8 HA LEU 45 - QD2 LEU 389 far 0 98 0 - 8.3-15.8 HA LEU 93 - QD2 LEU 345 far 0 97 0 - 8.4-16.6 HA LEU 93 - QD2 LEU 45 far 0 97 0 - 8.5-15.2 HA LYS 80 - QD2 LEU 89 far 0 62 0 - 8.8-15.3 HA LEU 84 - QD2 LEU 45 far 0 100 0 - 9.0-13.5 HA LEU 45 - QD2 LEU 345 far 0 100 0 - 9.2-16.6 HA LEU 62 - QD2 LEU 45 far 0 87 0 - 9.4-12.9 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 9.7-13.3 Violated in 4 structures by 0.02 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 15 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 62 + HB3 LEU 362 OK 29 100 30 96 1.9-6.0 4.9/1600=25, 779/3.1=23, 2287=20, 3.9/2284=19...(28) HA GLU 113 - HB3 LEU 362 poor 20 89 28 80 1.6-10.2 8156/3.1=51, 3837/3.1=14, ~1275=13, ~2316=10...(11) HA GLU 113 - HB3 LEU 62 far 13 89 15 - 2.9-8.1 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 4.9-10.4 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 5.3-10.0 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 5.8-8.7 HA2 GLY 94 - HB3 LEU 362 far 0 73 0 - 5.9-12.6 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.7-10.6 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 6.8-10.7 HA3 GLY 94 - HB3 LEU 362 far 0 99 0 - 7.0-12.1 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 7.1-9.9 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 7.4-12.7 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 8.4-12.5 HA VAL 104 - HB3 LEU 362 far 0 90 0 - 9.0-17.0 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 1.9-3.1 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 47 100 48 99 2.0-4.9 2.1/2284=28, 151/1.8=24, 2269/3.1=23, 2279/3.0=23...(37) 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 2.1-3.9 4.3=100 HA LEU 62 + HG LEU 362 OK 40 100 40 99 1.0-5.8 147/2.1=31, 3.0/884=27, 146/2.1=26, 3.9/2278=25...(30) HA GLU 113 + HG LEU 362 OK 23 89 28 94 1.5-8.9 8156/2.1=75, ~1275=22, 3837/2.1=20, ~2316=17...(11) HA GLU 113 - HG LEU 62 far 16 89 18 - 1.6-8.1 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 4.8-10.0 HA LEU 93 - HG LEU 62 far 0 60 0 - 5.4-10.4 HA LEU 93 - HG LEU 362 far 0 60 0 - 5.4-9.3 HD3 PRO 112 - HG LEU 62 far 0 71 0 - 5.5-9.8 HA3 GLY 94 - HG LEU 362 far 0 99 0 - 6.2-11.6 HA2 GLY 94 - HG LEU 362 far 0 73 0 - 6.4-12.0 HA ARG 66 - HG LEU 62 far 0 85 0 - 6.8-10.5 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 6.9-13.8 HA ARG 66 - HG LEU 362 far 0 85 0 - 7.6-11.3 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 7.7-13.9 HA VAL 104 - HG LEU 362 far 0 90 0 - 8.1-16.8 HA VAL 104 - HG LEU 62 far 0 90 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 4.07 A increased from 3.62 A): 4 out of 17 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.8-4.1 3.9=100 HA LEU 62 + QD1 LEU 362 OK 44 100 45 99 1.1-4.7 146=31, 8202/2270=29, 779/2.1=29, 3.0/151=21...(27) HA GLU 113 + QD1 LEU 62 OK 40 89 48 95 1.7-4.7 3.9/3835=38, 3837=31, 3842/8301=29, 2.9/2307=23...(16) HA GLU 113 + QD1 LEU 362 OK 35 89 40 98 1.9-6.6 8156/2.1=66, 4.9/8265=36, 4.9/8267=35, 6.9/8310=20...(19) HA LEU 93 - QD1 LEU 362 far 6 60 10 - 3.8-8.2 HD3 PRO 112 - QD1 LEU 362 far 2 71 3 - 4.1-7.7 HA LEU 93 - QD1 LEU 62 far 2 60 3 - 3.5-8.2 HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 4.7-7.0 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 4.8-10.0 HA2 GLY 94 - QD1 LEU 362 far 0 73 0 - 5.5-10.6 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 5.8-9.8 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 6.1-11.1 HA VAL 104 - QD1 LEU 362 far 0 90 0 - 6.1-13.9 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.3-11.3 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.5-9.8 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 7.5-12.1 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 19 assignments used, quality = 0.94: * HA LEU 62 + QD2 LEU 62 OK 90 100 93 97 1.1-3.4 3.9=51, 3.0/888=22, 8202/2262=21, 145/2.1=21...(28) HA LEU 62 + QD2 LEU 362 OK 42 100 45 92 1.0-4.7 147=25, 3.0/2284=15, 3.0/152=15, 146/2.1=13...(29) HA GLU 113 - QD2 LEU 362 far 13 89 15 - 1.2-6.9 HA GLU 113 - QD2 LEU 62 far 2 89 3 - 2.9-6.2 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 4.1-6.5 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.4-6.6 HA LEU 93 - QD2 LEU 362 far 0 60 0 - 4.5-7.7 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 4.8-9.1 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 4.9-7.5 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 5.9-8.1 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 6.2-11.1 HA2 GLY 94 - QD2 LEU 362 far 0 73 0 - 6.6-10.0 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 7.0-10.6 HA3 GLY 94 - QD2 LEU 362 far 0 99 0 - 7.1-9.3 HA VAL 104 - QD2 LEU 362 far 0 90 0 - 7.5-13.5 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 8.2-10.8 HA LEU 45 - QD2 LEU 62 far 0 87 0 - 9.1-12.7 HA VAL 104 - QD2 LEU 62 far 0 90 0 - 9.1-13.7 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 9.2-12.0 Violated in 1 structures by 0.02 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 15 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 OK 51 100 53 98 1.5-5.3 152=30, 1.8/2284=25, 3.0/2278=21, 3.1/2269=20...(35) HG LEU 89 - QD2 LEU 62 far 4 81 5 - 2.8-8.4 HG LEU 89 - QD2 LEU 362 far 2 81 3 - 3.5-6.6 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 6.2-10.3 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 6.3-9.1 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 6.6-11.5 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 7.1-9.4 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 7.7-10.3 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.9-10.7 HG3 ARG 123 - QD2 LEU 362 far 0 100 0 - 8.6-18.2 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 8.7-13.8 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 8.7-13.5 HG3 ARG 123 - QD2 LEU 62 far 0 100 0 - 9.0-17.7 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 9.5-15.2 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 2.2-3.3 3.7=100 HA LEU 65 - HG LEU 365 far 10 100 10 - 3.2-7.2 HA LEU 89 - HG LEU 365 far 9 87 10 - 4.2-11.4 HA LEU 89 - HG LEU 65 far 0 87 0 - 5.5-10.3 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.1-14.2 HA ALA 116 - HG LEU 65 far 0 99 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 2 out of 5 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 OK 48 100 50 95 1.5-6.4 2.1/2363=26, 2373/2.1=19, 180/3.0=17, 174/3.0=16...(29) HG2 ARG 44 - HG LEU 65 far 0 99 0 - 4.7-11.7 HG2 ARG 44 - HG LEU 365 far 0 99 0 - 6.2-13.8 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 2.6-3.9 4.0=100 HA LEU 89 + QD1 LEU 65 OK 26 87 38 80 2.9-7.9 3.0/1132=41, 3.6/1147=35, 3168/8286=9, 3177/2361=8...(12) HA LEU 89 - QD1 LEU 365 poor 14 87 33 49 1.6-8.3 3.0/1132=22, 3177/2261=8, 6.9/1154=7, 365=7...(8) HA LEU 65 - QD1 LEU 365 far 10 100 10 - 3.4-6.4 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 7.1-9.7 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.5-9.9 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 8.4-12.0 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.92: * HA LEU 65 + QD2 LEU 65 OK 92 100 93 99 1.5-3.7 168=87, 3.0/2408=29, 2386/2404=27, 3.6/947=21...(16) HA LEU 65 - QD2 LEU 365 far 13 100 13 - 3.3-6.5 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 3.7-9.3 HA LEU 89 - QD2 LEU 65 far 0 87 0 - 4.0-7.8 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 6.9-10.5 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 8.3-11.1 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 9.6-13.1 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.7-12.8 Violated in 4 structures by 0.03 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 2.4-3.0 3.0=100 HA ALA 43 + HB3 LEU 68 OK 38 83 48 96 2.6-6.5 ~2504=48, ~1528=46, 1582/3.1=43, ~1633=40...(11) HA LEU 68 - HB3 LEU 368 far 0 100 0 - 5.7-11.0 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 6.8-9.5 HA ALA 43 - HB3 LEU 368 far 0 83 0 - 8.4-13.9 HA2 GLY 39 - HB3 LEU 68 far 0 100 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 2 out of 11 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 100 100 100 100 2.5-3.8 3.7=100 HA ALA 43 + HG LEU 68 OK 21 83 28 94 2.2-4.8 2.1/1528=67, ~2504=46, ~1633=36, 1582/2.1=33...(6) HA2 GLY 39 - QG PRO 38 far 15 99 15 - 3.7-4.8 HA ALA 43 - QG PRO 38 far 4 81 5 - 2.8-7.3 HA ALA 42 - QG PRO 38 far 0 97 0 - 4.3-7.2 HA LEU 68 - QG PRO 38 far 0 99 0 - 5.3-10.1 HA ALA 42 - HG LEU 68 far 0 99 0 - 6.5-9.1 HA LEU 68 - HG LEU 368 far 0 100 0 - 6.8-12.3 HA ALA 43 - HG LEU 368 far 0 83 0 - 7.9-14.3 HA ALA 42 - HG LEU 368 far 0 99 0 - 9.0-14.9 HA2 GLY 39 - HG LEU 68 far 0 100 0 - 9.4-12.7 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 2.6-3.9 3.9=100 HA ALA 43 - QD1 LEU 68 far 6 83 8 - 3.3-5.8 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 6.3-8.7 HA LEU 68 - QD1 LEU 368 far 0 100 0 - 6.3-11.1 HA ALA 43 - QD1 LEU 368 far 0 83 0 - 6.7-10.3 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 7.0-11.5 HA2 GLY 39 - QD1 LEU 68 far 0 100 0 - 9.4-12.3 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 2 out of 9 assignments used, quality = 0.85: * HA LEU 68 + QD2 LEU 68 OK 81 100 85 95 1.6-3.3 196=73, 195/2.1=39, 2.9/970=31, ~971=17...(10) HA ALA 43 + QD2 LEU 68 OK 22 83 35 76 1.7-4.6 2.1/2504=49, ~1528=23, 1582=16, 803/2.1=7...(8) HA ALA 42 - QD2 LEU 68 far 0 99 0 - 5.0-8.0 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 5.7-11.6 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 6.2-11.8 HA LEU 68 - QD2 LEU 368 far 0 100 0 - 6.3-11.5 HA2 GLY 39 - QD2 LEU 68 far 0 100 0 - 7.2-10.1 HA2 GLY 39 - QD2 LEU 368 far 0 100 0 - 8.9-14.6 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 9.8-13.8 Violated in 2 structures by 0.03 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; 4.38 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 3.2-4.2 3.7=100 HA LYS 80 + HG LEU 84 OK 25 65 50 75 1.8-6.7 2861/2.1=48, ~2860=31, 2904/3022=23, 2903/7.8=11 HA LEU 84 - HG LEU 384 poor 14 100 30 48 2.3-5.7 8279/2993=17, 319/2.5=16, 317=7, 318/2.1=6...(8) HA LYS 80 - HG LEU 384 far 0 65 0 - 7.7-11.2 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; 3.31 A increased from 2.95 A): 1 out of 5 assignments used, quality = 0.86: * HA LEU 84 + QD1 LEU 84 OK 86 100 88 98 1.6-3.3 4.0=57, 3.0/1080=52, 3.6/3024=29, ~1079=24...(17) HA LYS 80 - QD1 LEU 84 poor 20 65 30 - 2.0-4.3 HA LEU 84 - QD1 LEU 384 far 3 100 3 - 3.1-5.3 HA LYS 80 - QD1 LEU 384 far 0 65 0 - 5.9-8.3 HA LEU 45 - QD1 LEU 84 far 0 100 0 - 9.9-12.8 Violated in 1 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 4 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.4-2.8 2.9=100 HA LEU 86 - HB3 LEU 386 far 0 100 0 - 4.7-9.5 HA3 GLY 39 - HB3 LEU 86 far 0 81 0 - 8.0-18.1 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 9.9-12.8 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 2.7-4.1 4.0=100 HA LEU 86 - QD1 LEU 386 far 3 100 3 - 3.4-8.2 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 4.4-12.5 HA GLU 67 - QD1 LEU 386 far 0 78 0 - 6.9-11.7 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 7.5-13.9 HA GLU 76 - QD1 LEU 86 far 0 100 0 - 8.0-13.1 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 3.59 A increased from 2.87 A): 1 out of 14 assignments used, quality = 0.85: * HA LEU 86 + QD2 LEU 86 OK 85 100 85 100 3.1-3.5 339=88, 3.0/3077=55, 3.6/1105=41, ~342=34...(12) HA ARG 103 - QD2 LEU 122 poor 17 75 23 - 2.0-6.4 HA LEU 86 - QD2 LEU 386 far 3 100 3 - 2.7-7.4 HA PRO 98 - QD2 LEU 422 far 1 40 3 - 3.5-20.2 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.0-8.7 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 6.3-13.0 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 6.4-16.8 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 6.7-14.3 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 6.9-10.9 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 6.9-11.5 HA GLU 76 - QD2 LEU 386 far 0 100 0 - 7.3-13.2 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.8-12.1 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 8.5-12.3 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 1 out of 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 - 5.2-9.2 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 17 assignments used, quality = 0.76: HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 2.3-3.7 337=100, 3544/1.8=64, 3.0/235=60, 445/2.5=55...(14) * HA LEU 86 + HG LEU 86 OK 37 100 38 100 3.3-4.3 3.7=95, 2.9/342=72, 827/2.1=68, 3.0/3075=45...(11) HA2 GLY 57 - HG2 ARG 423 far 2 73 3 - 2.8-13.3 HA2 GLY 57 - HG2 ARG 123 far 2 73 3 - 2.8-15.6 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 3.9-10.5 HA PRO 98 - HG2 ARG 423 far 0 49 0 - 4.0-20.1 HA LEU 86 - HG LEU 386 far 0 100 0 - 4.8-10.9 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.2-9.9 HA3 GLY 39 - HG LEU 86 far 0 81 0 - 6.2-15.8 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.3-10.2 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 8.0-20.4 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.3-12.2 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 8.4-10.7 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 8.5-23.1 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 9.0-16.0 HA GLU 76 - HG LEU 386 far 0 100 0 - 9.5-16.4 HA GLU 67 - HG LEU 386 far 0 78 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 87 + HB3 LEU 387 OK 41 100 48 86 1.8-5.1 847/3.1=28, 838=26, 350/1.8=19, 840/3.0=14...(15) HA GLU 41 - HB3 LEU 87 far 2 60 3 - 4.1-11.1 HA GLU 41 - HB3 LEU 387 far 0 60 0 - 8.1-14.1 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 12 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 87 - HB3 LEU 387 poor 18 100 23 78 1.8-6.7 ~354=15, 3109/3.1=15, ~3113=12, ~3127=10...(17) QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 3.9-6.4 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 4.9-7.7 QD1 LEU 65 - HB3 LEU 387 far 0 93 0 - 5.0-10.0 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 5.2-9.3 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 5.3-8.9 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 6.5-10.3 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 6.5-11.9 QD2 LEU 45 - HB3 LEU 387 far 0 97 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 9 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 87 + HA LEU 387 OK 35 100 43 81 1.8-5.1 3.1/847=25, 835=23, 1.8/350=16, 3.0/840=12...(15) QB GLN 91 - HA LEU 87 far 0 100 0 - 4.9-7.3 QB GLN 91 - HA LEU 387 far 0 100 0 - 5.8-8.6 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.2-9.6 HB3 MET 83 - HA LEU 387 far 0 68 0 - 8.1-12.3 HB2 ARG 78 - HA LEU 87 far 0 95 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.2-3.7 3.7=100 HA LEU 87 + HG LEU 387 OK 32 100 38 87 3.0-6.4 847/2.1=33, 4.0/3127=25, 835/3.0=20, ~354=20...(11) HA GLU 41 - HG LEU 87 far 2 60 3 - 4.7-10.4 HA GLU 41 - HG LEU 387 far 0 60 0 - 7.2-12.7 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.5-3.4 4.0=100 HA LEU 87 - QD1 LEU 387 far 15 100 15 - 3.5-5.9 HA GLU 41 - QD1 LEU 87 far 11 60 18 - 2.7-6.7 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 6.8-11.0 HA PRO 38 - QD1 LEU 87 far 0 68 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 2 out of 4 assignments used, quality = 0.59: * HA LEU 87 + QD2 LEU 87 OK 46 100 48 96 1.5-3.6 4.0=50, 348/2.1=48, 120/3090=27, 2.9/1106=25...(13) HA LEU 87 + QD2 LEU 387 OK 24 100 35 67 1.9-4.1 349=18, 3.0/354=15, 3.7/3127=13, 2.9/3091=10...(11) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 5.0-7.7 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 5.7-8.8 Violated in 16 structures by 0.51 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 14 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.2-2.9 3.0=100 HA LEU 89 - HB3 LEU 389 poor 15 100 28 55 3.2-8.2 366/1.8=14, 865/3.0=12, 364/3.1=10, ~3189=7...(11) HA GLN 59 - HB3 LEU 89 far 0 83 0 - 6.6-11.8 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 7.3-11.4 HA ALA 115 - HB3 LEU 389 far 0 100 0 - 7.5-14.2 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 7.6-12.0 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 7.7-11.2 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 7.7-12.7 HA GLN 82 - HB3 LEU 389 far 0 89 0 - 7.8-16.5 HA ALA 116 - HB3 LEU 389 far 0 97 0 - 8.0-12.9 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 8.0-10.8 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 389 far 18 100 18 - 3.5-8.5 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.2-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 4.2-11.8 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.0-8.6 QD1 LEU 45 - HB3 LEU 389 far 0 100 0 - 9.1-18.6 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 9.6-13.2 QD1 LEU 45 - HB3 LEU 89 far 0 100 0 - 9.7-15.4 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 18 assignments used, quality = 0.68: * HA LEU 89 + QD2 LEU 89 OK 68 100 73 94 1.6-2.0 365=59, 3.0/3184=45, 363/2.1=39, 3.0/3198=32...(8) HA LEU 89 - QD2 LEU 389 far 8 100 8 - 1.7-6.4 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.3-8.7 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 5.4-9.6 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 5.8-14.2 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 5.9-9.9 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 6.2-10.2 HA ALA 115 - QD2 LEU 389 far 0 100 0 - 6.3-11.2 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.6-10.6 HA LEU 65 - QD2 LEU 389 far 0 87 0 - 6.7-11.1 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 6.7-10.8 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 6.9-11.6 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 7.2-9.7 HA LEU 89 - QD2 LEU 345 far 0 98 0 - 7.9-15.6 HA LEU 89 - QD2 LEU 45 far 0 98 0 - 8.1-14.1 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 8.2-11.7 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 8.4-11.0 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.5-13.7 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; 4.09 A increased from 3.63 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.2-3.8 3.8=100 HA LEU 89 - QD1 LEU 389 poor 20 100 33 60 1.3-8.5 364=16, 865/2.1=14, 366/3.1=10, 3.0/3196=9...(10) QD PRO 38 - QD1 LEU 45 far 0 58 0 - 4.7-8.3 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 5.5-9.0 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 6.7-10.9 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 6.9-10.7 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 6.9-12.8 HA LEU 65 - QD1 LEU 389 far 0 87 0 - 7.2-12.6 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 7.6-11.7 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 7.8-11.2 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 8.1-11.3 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 8.1-10.7 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 9.0-12.5 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 9.2-11.0 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 9.8-13.5 HA LEU 89 - QD1 LEU 45 far 0 61 0 - 9.8-15.5 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): 2 out of 12 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.7-3.6 4.3=100 HA LEU 89 + HG LEU 389 OK 30 100 33 92 1.8-9.2 3.6/1145=67, 6.9/1156=29, 2935/1167=20, 364/2.1=14...(12) HA ALA 115 - HG LEU 89 far 0 100 0 - 7.1-12.1 HA GLN 82 - HG LEU 389 far 0 89 0 - 7.2-16.7 HA ALA 116 - HG LEU 89 far 0 97 0 - 7.4-13.4 HA GLN 82 - HG LEU 89 far 0 89 0 - 8.0-11.4 HA LEU 65 - HG LEU 389 far 0 87 0 - 8.1-14.2 HA GLN 59 - HG LEU 89 far 0 83 0 - 8.1-13.8 HA ALA 115 - HG LEU 389 far 0 100 0 - 8.8-13.7 HA LEU 65 - HG LEU 89 far 0 87 0 - 8.9-14.7 HA GLN 59 - HG LEU 389 far 0 83 0 - 9.2-12.8 HA ALA 116 - HG LEU 389 far 0 97 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 89 - HA LEU 389 far 13 100 13 - 3.2-8.2 HB3 LEU 86 - HA LEU 389 far 2 100 3 - 3.6-9.5 HB3 LEU 65 - HA LEU 389 far 2 90 3 - 3.7-10.1 HB3 LEU 62 - HA LEU 389 far 2 85 3 - 2.4-6.7 HB3 LEU 62 - HA LEU 89 far 2 85 3 - 3.8-8.7 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.5-9.1 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 5.7-8.8 HB3 LEU 86 - HA GLN 382 far 0 81 0 - 6.0-10.7 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 6.8-9.1 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 7.8-16.5 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 8.0-10.8 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA2 GLY 94 + HB3 LEU 393 OK 21 100 28 77 3.2-9.8 ~1179=21, 392/1.8=18, 877/3.1=12, 881/3.1=12...(17) HA LEU 93 - HB3 LEU 393 far 3 100 3 - 3.6-7.9 HA2 GLY 94 - HB3 LEU 93 far 0 100 0 - 3.9-5.4 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 5.8-9.3 HA LEU 45 - HB3 LEU 393 far 0 97 0 - 7.6-17.5 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.4-11.2 HA LEU 45 - HB3 LEU 93 far 0 97 0 - 9.9-15.7 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): 2 out of 9 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.6 389=100, 391/2.1=85, ~766=36, ~767=33...(12) HA2 GLY 94 + HG LEU 393 OK 25 100 30 82 1.3-11.9 ~1179=33, 877/2.1=17, 881/2.1=17, 392/3.0=16...(13) HA LEU 93 - HG LEU 393 far 0 100 0 - 4.5-8.3 HA LEU 84 - QG PRO 375 far 0 92 0 - 4.7-11.6 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 5.0-7.1 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.2-9.3 HA LEU 62 - HG LEU 393 far 0 60 0 - 7.0-10.9 HA LEU 45 - HG LEU 393 far 0 97 0 - 8.6-19.7 HA LEU 62 - HG LEU 93 far 0 60 0 - 8.7-12.6 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 6 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 LEU 93 - HA LEU 393 far 3 100 3 - 3.6-7.9 HG LEU 62 - HA LEU 93 far 0 73 0 - 5.4-10.4 HG LEU 62 - HA LEU 393 far 0 73 0 - 5.4-9.3 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.0-11.9 HB3 LEU 65 - HA LEU 393 far 0 83 0 - 8.5-11.2 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): 3 out of 7 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.7-3.8 3.9=100 HA2 GLY 94 + QD1 LEU 393 OK 44 100 50 89 1.9-10.3 2.9/1179=49, 881/2.1=17, 392/3.1=16, 874/2.1=14...(17) HA LEU 93 + QD1 LEU 393 OK 36 100 43 84 3.3-6.7 3.6/1179=42, 390=25, 2.9/395=17, 3274/7.2=16...(11) HA2 GLY 94 - QD1 LEU 93 far 0 100 0 - 5.3-6.5 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 5.6-10.0 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 6.8-8.7 HA LEU 45 - QD1 LEU 393 far 0 97 0 - 8.2-16.6 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 2 out of 8 assignments used, quality = 0.92: * HA LEU 93 + QD2 LEU 93 OK 90 100 90 100 1.4-3.7 391=97, 389/2.1=50, 2.9/3294=35, 2.9/3253=34...(14) HA2 GLY 94 + QD2 LEU 393 OK 22 100 35 64 1.4-10.4 ~1179=21, 877/2.1=12, 392/3.1=11, 2.9/1180=10...(12) HA2 GLY 94 - QD2 LEU 93 far 2 100 3 - 3.2-6.2 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 4.0-7.7 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 5.7-9.3 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 6.6-10.3 HA LEU 45 - QD2 LEU 393 far 0 97 0 - 8.0-16.4 HA LEU 45 - QD2 LEU 93 far 0 97 0 - 9.0-15.1 Violated in 2 structures by 0.05 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.5-4.1 3.9=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.1-7.8 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 7.8-13.9 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 7.9-15.0 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 8.3-14.7 HA ARG 103 - QD1 LEU 418 far 0 97 0 - 9.2-17.4 Violated in 5 structures by 0.01 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.93 A increased from 2.75 A): 1 out of 5 assignments used, quality = 0.84: * HA LEU 118 + QD2 LEU 118 OK 84 100 85 99 1.8-4.1 530=93, 528/2.1=43, 3.0/3916=37, ~3912=17...(11) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 6.5-8.9 HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 7.3-14.7 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 7.7-19.4 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 9.7-15.2 Violated in 5 structures by 0.21 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.98: * HA LEU 118 + HG LEU 118 OK 98 100 98 100 2.5-3.9 528=100, 887/2.1=91, 3.0/3912=64, ~3916=37...(9) HA ARG 103 - HG LEU 118 far 0 97 0 - 6.2-10.4 HA2 GLY 57 - HG LEU 418 far 0 90 0 - 7.6-17.2 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-3.2 3.1=100 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 4.7-17.9 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 8.0-10.1 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.2-2.7 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.0-5.0 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 895 from c13no.peaks (1.93, 1.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 122 + HG LEU 122 OK 100 100 - 100 Peak 897 from c13no.peaks (4.31, 1.93, 26.66 ppm; 4.00 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.4-3.8 3.7=100 HA ARG 123 + HG LEU 122 OK 39 90 45 96 3.1-6.7 3.0/3989=43, 4021/2.1=35, ~3992=30, ~1881=25...(13) HA GLN 107 - HG LEU 122 far 0 89 0 - 6.8-13.4 HA ARG 108 - HG LEU 122 far 0 100 0 - 9.5-15.6 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 far 0 100 0 - 4.4-7.8 QB ALA 117 - HB3 LEU 396 far 0 78 0 - 5.3-15.3 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 8.9-10.7 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 9.3-12.4 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 9.4-13.1 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 2 out of 5 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.8 3.0=100 HA LEU 96 + HB3 LEU 396 OK 21 100 23 93 3.6-7.7 3312/3.1=22, ~1188=22, 3.0/3362=18, 3366/4.1=15...(20) HD2 PRO 58 - HB3 LEU 396 far 4 71 5 - 2.3-8.1 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 5.0-9.1 HA GLU 114 - HB3 LEU 396 far 0 81 0 - 8.9-18.5 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 15 100 15 - 3.8-7.2 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 2.0-3.0 3.1=100 QD2 LEU 96 + HB3 LEU 396 OK 31 100 35 87 2.4-6.4 910/1.8=22, 3312/2.8=21, 8177=19, 1112/7.4=18...(18) 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 8 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 far 2 85 3 - 4.3-8.8 QB ALA 61 - HB3 LEU 396 far 2 85 3 - 4.4-7.3 HG LEU 96 - HB3 LEU 396 far 0 100 0 - 4.6-7.8 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 8.3-12.0 HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 8.7-16.0 HB3 PRO 109 - HB3 LEU 396 far 0 96 0 - 9.0-16.3 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 9.8-14.1 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 2.3-3.2 3.1=100 QD2 LEU 96 + HB2 LEU 396 OK 40 100 45 88 2.4-7.5 3312/2.8=20, 8177/1.8=18, 1112/7.4=18, 1189/4.1=17...(20) Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 96 + HB2 LEU 396 OK 26 100 33 79 2.8-8.3 1188/4.1=27, 2.1/910=18, ~3312=10, ~8180=10...(16) Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 96 - HB2 LEU 396 far 5 100 5 - 3.9-7.5 HD2 PRO 58 - HB2 LEU 396 far 2 71 3 - 3.7-9.0 HD2 PRO 58 - HB2 LEU 96 far 0 71 0 - 5.9-9.8 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 8.5-19.0 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-4.1 3.7=100 QD1 LEU 96 + HA LEU 396 OK 29 100 30 97 4.0-8.4 1188/3.0=50, 2.1/3312=28, 3332/8.0=24, 1113/6.2=20...(18) Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-4.1 3.7=100 QD1 LEU 96 + HA LEU 396 OK 29 100 30 97 4.0-8.4 1188/3.0=50, 2.1/3312=28, 3332/8.0=24, 1113/6.2=20...(18) 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 12 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 96 - HA LEU 396 poor 17 100 20 87 3.6-7.7 3.1/3312=19, ~1188=17, 1187/3.0=15, 3.8/3366=13...(20) QG2 ILE 100 - HA LEU 396 far 0 83 0 - 5.3-11.8 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 5.5-7.5 QD1 LEU 118 - HA LEU 396 far 0 96 0 - 6.8-15.1 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.0-9.7 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 7.2-11.8 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.3-11.7 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 8.6-12.4 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 8.9-16.2 QG1 VAL 88 - HA LEU 396 far 0 95 0 - 9.2-12.7 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.9-11.9 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 6 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-3.7 4.3=100 QB ALA 61 - HA LEU 396 far 6 85 8 - 4.3-7.3 HG LEU 96 - HA LEU 396 far 5 100 5 - 4.0-8.3 QB ALA 61 - HA LEU 96 far 4 85 5 - 3.6-7.7 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 9.8-12.5 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 9.8-16.6 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 6 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 5 100 5 - 3.9-7.5 QB ALA 117 - HA LEU 396 far 0 78 0 - 7.4-15.0 QB ALA 63 - HA LEU 96 far 0 100 0 - 9.0-12.1 QB ALA 117 - HA LEU 96 far 0 78 0 - 9.1-12.3 QB ALA 63 - HA LEU 396 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.5-3.7 4.3=100 HD2 PRO 58 - HG LEU 396 far 11 71 15 - 3.6-8.6 HA LEU 96 - HG LEU 396 far 8 100 8 - 4.0-8.3 HD2 PRO 58 - HG LEU 96 far 5 71 8 - 3.8-11.5 HA GLU 114 - HG LEU 396 far 0 81 0 - 7.9-18.7 HA GLU 114 - HG LEU 96 far 0 81 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.9-4.1 3.7=100 HD2 PRO 58 - QD1 LEU 396 poor 16 71 23 - 2.5-7.3 HA LEU 96 - QD1 LEU 396 far 15 100 15 - 4.0-8.4 HD2 PRO 58 - QD1 LEU 96 far 2 71 3 - 4.1-9.2 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 5.8-14.0 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 7.2-10.8 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.3-11.5 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.74 A increased from 3.33 A): 2 out of 8 assignments used, quality = 0.95: * HA LEU 96 + QD2 LEU 96 OK 93 100 93 100 1.2-4.1 3.7=100 HA LEU 96 + QD2 LEU 396 OK 33 100 38 88 3.0-6.9 3312=27, ~1188=18, 6.3/1112=18, 3.0/1189=17...(21) HD2 PRO 58 - QD2 LEU 396 poor 14 71 30 68 1.5-6.2 2145/1753=27, 1.8/1751=24, 3.0/8178=14, ~3324=9...(11) HD2 PRO 58 - QD2 LEU 96 poor 9 71 35 37 3.2-8.0 1.8/1751=11, 3.0/8178=8, 48/8182=6, 2180/240=4...(9) HA GLU 114 - QD2 LEU 96 far 0 81 0 - 8.0-11.0 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 8.0-14.9 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 9.3-13.1 HA GLU 90 - QD2 LEU 396 far 0 60 0 - 9.8-13.2 Violated in 2 structures by 0.03 A. Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 96 - HG LEU 396 far 0 100 0 - 4.2-7.4 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.32 A increased from 3.46 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 1.8-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.5-6.1 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 5.6-10.4 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.8-12.5 HA ARG 123 - QD1 LEU 422 far 0 90 0 - 8.7-15.7 HB THR 56 - QD1 LEU 122 far 0 83 0 - 9.8-18.0 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 3.44 A increased from 2.75 A): 2 out of 10 assignments used, quality = 0.99: * HA LEU 122 + QD2 LEU 122 OK 98 100 98 100 1.8-3.5 565=100, 2.9/3991=42, 3.6/3992=30, ~4014=30...(20) HA ARG 123 + QD2 LEU 122 OK 42 90 50 93 2.0-6.0 3.0/3992=34, 4021=27, 5.4/565=24, ~3989=20...(16) HA GLN 107 - QD2 LEU 122 far 0 89 0 - 5.1-12.1 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 6.7-10.4 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 7.0-14.5 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 8.5-12.2 HA3 GLY 110 - QD2 LEU 386 far 0 38 0 - 8.7-12.2 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 8.9-12.3 HB THR 56 - QD2 LEU 122 far 0 83 0 - 9.0-19.1 HA ARG 123 - QD2 LEU 422 far 0 90 0 - 9.2-16.7 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 HA3 GLY 94 - HA2 GLY 394 far 0 100 0 - 4.2-6.5 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 5.4-10.5 HA VAL 104 - HA2 GLY 394 far 0 98 0 - 6.0-19.6 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 6.8-11.8 HA GLU 113 - HA2 GLY 394 far 0 97 0 - 7.9-16.9 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 8.0-15.2 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 8.3-10.4 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 8.5-16.8 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 8.6-15.0 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 8.6-13.4 HA LEU 45 - HA2 GLY 394 far 0 71 0 - 8.7-15.4 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 8 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 15 100 15 - 1.5-10.7 HA2 GLY 94 - HA3 GLY 394 far 0 100 0 - 4.2-6.5 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.4-5.2 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 6.5-10.0 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 6.9-15.0 HA LEU 45 - HA3 GLY 394 far 0 99 0 - 7.0-15.6 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 9.0-10.6 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 8 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 5 100 5 - 1.7-9.2 HA GLU 53 - HA3 GLY 357 far 2 71 3 - 3.2-10.0 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 3.3-8.8 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.4-7.8 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 5.9-11.3 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 7.4-15.3 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 9.9-15.9 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 5 100 5 - 1.7-9.2 HA PRO 126 - HA2 GLY 357 far 0 93 0 - 9.0-25.4 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 - 6.1-7.7 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 6.7-9.0 HA LEU 68 - HA3 GLY 39 far 0 100 0 - 8.6-12.2 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 - 8.1-14.9 HA LEU 86 - HA2 GLY 39 far 0 81 0 - 8.7-17.9 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 7 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 QB GLU 67 - HA PRO 340 far 0 97 0 - 5.9-9.8 QB PRO 75 - HA PRO 40 far 0 78 0 - 7.4-11.3 QG GLU 90 - HA PRO 340 far 0 60 0 - 8.4-17.1 HG3 PRO 40 - HA PRO 340 far 0 100 0 - 8.9-17.7 QB PRO 75 - HA PRO 340 far 0 78 0 - 9.1-13.3 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.7-12.6 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 85 97 93 95 3.5-5.3 3.7/42=81, 2068/46=71, 832/169=2 HD2 PRO 58 + HA PRO 358 OK 50 100 50 100 1.6-6.5 48/46=36, 2149=33, 1.8/2152=30, 2.3/2159=30...(24) HA LEU 96 + HA PRO 358 OK 35 71 83 61 2.0-5.5 ~3333=15, 3.8/979=14, ~3337=10, 3345/2.3=10...(12) HA LEU 96 + HA PRO 58 OK 31 71 65 68 3.1-7.6 ~8260=21, 3341/3.6=11, 3345/2.3=11, ~1183=11...(12) HA TYR 52 - HA PRO 358 far 7 97 8 - 3.9-9.0 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.5-11.4 HA ALA 63 - HA PRO 358 far 0 97 0 - 9.0-12.3 HA GLN 64 - HA PRO 358 far 0 60 0 - 9.1-14.3 HA GLN 64 - HA PRO 58 far 0 60 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 3 out of 14 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 58 + HA PRO 358 OK 44 100 45 98 3.0-6.6 2152=28, 1.8/2149=23, 2.3/2159=22, 2.3/986=21...(21) HD2 PRO 97 + HA PRO 358 OK 31 100 40 77 2.0-6.9 40/42=29, 3428/5.9=28, 3423/46=27, 2141/2.3=13...(9) HA GLU 54 - HA PRO 58 far 2 90 3 - 3.7-9.7 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 4.6-8.5 HA3 GLY 94 - HA PRO 358 far 0 65 0 - 4.8-9.4 HA GLU 54 - HA PRO 358 far 0 90 0 - 6.4-10.5 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 6.8-12.1 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 7.1-11.9 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 8.0-13.9 HA GLU 113 - HA PRO 358 far 0 89 0 - 8.2-12.6 HA GLU 113 - HA PRO 58 far 0 89 0 - 8.7-12.4 HA ARG 48 - HA PRO 58 far 0 85 0 - 9.3-13.4 HA ARG 48 - HA PRO 358 far 0 85 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 27 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 HD2 PRO 97 - HG3 PRO 358 far 17 100 18 - 1.8-8.1 HD3 PRO 58 - HG3 PRO 358 far 13 100 13 - 2.2-6.4 HD2 PRO 97 - HG3 PRO 58 lone 6 100 35 16 1.1-11.7 3.8/984=4, 2146/2.3=4, ~1108=3, 2134/2.3=3 HA GLU 54 - HG3 PRO 358 far 0 90 0 - 4.3-11.7 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 4.7-14.2 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 5.2-11.9 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 6.0-13.9 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 6.5-16.9 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 6.6-13.3 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 6.9-11.5 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 6.9-13.9 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 7.0-24.9 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 7.1-13.2 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.2-7.7 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 7.2-10.5 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 7.6-12.7 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 7.8-15.0 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 7.9-12.6 HD3 PRO 58 - HG2 PRO 98 far 0 69 0 - 8.2-18.8 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 8.6-13.4 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 8.6-12.8 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 9.1-23.1 HD2 PRO 126 - HG3 PRO 358 far 0 99 0 - 9.3-21.7 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 9.8-30.5 HA3 GLY 94 - HG2 PRO 398 far 0 38 0 - 10.0-16.2 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 1 out of 15 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 far 18 100 18 - 1.2-5.7 HA LEU 96 - HG3 PRO 58 poor 13 71 40 45 1.2-11.0 ~8260=9, 3341/2.3=8, ~2162=7, 3344/1.8=6...(12) HA LEU 96 - HG3 PRO 358 far 11 71 15 - 1.1-7.5 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 3.9-10.8 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 6.6-8.9 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 8.3-13.1 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.4-8.8 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 9.0-13.1 HA TYR 52 - HG2 PRO 98 far 0 63 0 - 9.1-13.2 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 9.3-12.7 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 9.5-14.0 HD2 PRO 58 - HG2 PRO 98 far 0 69 0 - 9.6-17.5 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.7-13.4 HA TYR 52 - HG2 PRO 398 far 0 63 0 - 10.0-13.2 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 5 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 58 + HG3 PRO 358 OK 42 100 43 98 1.6-7.3 2159/1.8=23, 118=21, 117/2.3=21, 2149/2.3=20...(23) HA PRO 58 - HG2 PRO 398 far 0 69 0 - 9.3-14.0 HA GLU 125 - HG3 PRO 358 far 0 81 0 - 9.6-21.8 HA GLU 125 - HG2 PRO 398 far 0 48 0 - 9.9-29.0 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 1 out of 9 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 - HD2 PRO 358 poor 19 100 20 94 1.6-6.0 126/3.0=20, 122/3.0=18, 2.3/2143=17, 2.3/2144=15...(24) HB VAL 119 - HD2 PRO 358 far 10 98 10 - 1.8-9.1 HG2 PRO 97 - HD2 PRO 358 far 8 76 10 - 3.0-7.9 HG2 PRO 97 - HD2 PRO 58 far 4 76 5 - 3.8-11.8 QG GLU 54 - HD2 PRO 358 far 2 100 3 - 3.8-10.5 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 4.0-10.1 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 4.7-10.7 HB2 GLN 64 - HD2 PRO 358 far 0 78 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 1 out of 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 poor 18 100 20 91 1.2-5.7 2.3/2143=18, 2.3/2144=16, ~126=13, 986/3.6=13...(21) HG3 GLU 113 - HD2 PRO 358 far 0 60 0 - 7.1-15.3 HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 9.5-14.0 HG2 PRO 98 - HD2 PRO 58 far 0 99 0 - 9.6-17.5 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 5 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 2 100 3 - 4.3-8.5 HA GLN 71 - HA PRO 75 far 0 81 0 - 5.2-7.2 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 8.0-12.2 HB3 SER 79 - HA PRO 375 far 0 100 0 - 8.6-15.8 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 QD ARG 74 + HA PRO 75 OK 64 89 78 93 2.1-5.3 2653/4.8=55, 7.0=42, 2701/2.2=32, 2675/3.6=28...(7) HD3 ARG 70 - HA PRO 75 far 2 93 3 - 4.5-8.5 QD ARG 74 - HA PRO 375 far 0 89 0 - 5.5-13.7 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 7.8-12.9 HD3 ARG 70 - HA PRO 375 far 0 93 0 - 9.9-12.3 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 - 7.8-12.9 Violated in 0 structures by 0.00 A. Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 4.21 A increased from 3.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA PRO 75 - HD2 PRO 375 far 0 100 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 1 out of 5 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 0 100 0 - 5.2-12.0 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 7.7-11.5 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 8.6-13.5 HB3 PRO 38 - HD3 PRO 75 far 0 98 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 9 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 25 99 28 92 2.2-5.0 2.5/2678=54, 2.5/2688=42, 2.5/2585=18, 2583=18...(13) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 4.0-6.2 QB GLU 76 - HD3 PRO 375 far 0 100 0 - 5.5-8.9 QG PRO 75 - HD3 PRO 375 far 0 100 0 - 5.7-11.5 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 6.0-11.6 QB ARG 70 - HD3 PRO 375 far 0 99 0 - 6.2-8.3 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.3-11.2 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 7.7-14.2 Violated in 0 structures by 0.00 A. Peak 1013 from c13no.peaks (1.99, 1.99, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 75 + QG PRO 75 OK 100 100 - 100 HG LEU 93 + HG LEU 93 OK 93 93 - 100 Peak 1016 from c13no.peaks (3.60, 4.46, 62.99 ppm; 5.50 A): 1 out of 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 - 7.5-17.2 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 7 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 far 0 92 0 - 4.9-6.2 HG3 PRO 109 - HA PRO 409 far 0 100 0 - 7.7-15.2 HG LEU 89 - HA PRO 109 far 0 89 0 - 8.4-11.9 HB2 LEU 62 - HA PRO 409 far 0 100 0 - 9.6-17.1 HG LEU 89 - HA PRO 409 far 0 89 0 - 9.8-14.7 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 10.0-19.8 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 112 - HA PRO 109 far 0 78 0 - 9.3-11.0 HB3 PRO 112 - HA PRO 409 far 0 78 0 - 9.4-13.7 HB3 PRO 109 - HA PRO 409 far 0 100 0 - 9.8-13.4 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 HD3 PRO 112 - HA PRO 412 far 13 100 13 - 4.0-8.0 HA GLU 113 - HA PRO 412 far 10 99 10 - 3.4-8.6 HA LEU 62 - HA PRO 412 far 4 71 5 - 4.0-9.2 HA GLU 113 - HA PRO 112 far 0 99 0 - 4.4-4.9 HA LEU 62 - HA PRO 112 far 0 71 0 - 5.2-7.9 HA3 GLY 94 - HA PRO 412 far 0 87 0 - 5.3-14.1 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.5-8.3 HA2 GLY 110 - HA PRO 412 far 0 95 0 - 8.3-11.0 HA VAL 104 - HA PRO 112 far 0 98 0 - 8.7-12.4 HA ARG 66 - HA PRO 412 far 0 99 0 - 8.9-13.4 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 9.0-12.9 HA VAL 104 - HA PRO 412 far 0 98 0 - 9.2-15.5 HA ARG 66 - HA PRO 112 far 0 99 0 - 9.6-11.8 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 9.7-11.8 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 5 100 5 - 3.6-7.6 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 2 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 HB3 PRO 112 + HA PRO 412 OK 30 100 33 92 1.7-6.2 1042=21, 1.8/484=21, 2.3/1052=17, 1041/2.3=15...(22) HB2 LEU 93 - HA PRO 412 poor 14 78 43 43 1.6-9.7 3.1/3279=25, 3.1/3278=15, 4.0/442=6, 3.0/2699=2...(6) HB3 GLU 113 - HA PRO 412 far 0 97 0 - 4.6-10.5 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 4.8-8.5 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.3-6.6 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.9-6.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.3-9.0 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 6.7-9.9 QB ALA 61 - HA PRO 412 far 0 92 0 - 6.7-10.3 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.1-10.0 HG LEU 118 - HA PRO 412 far 0 68 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.26 A increased from 4.01 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG3 PRO 112 + HA PRO 412 OK 41 100 45 92 1.7-7.6 1052=29, 2.3/484=23, 2.3/1042=19, 8268/2289=18...(17) HG2 GLN 91 - HA PRO 112 far 0 90 0 - 5.2-10.4 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 5.3-12.6 HG LEU 86 - HA PRO 412 far 0 90 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 2 out of 15 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 + HB3 PRO 412 OK 24 100 28 89 2.0-4.9 3798=17, 484/2.3=14, 2.3/1042=11, 2.3/3785=11...(30) QB GLU 85 - HB3 PRO 412 far 0 71 0 - 4.6-11.5 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 5.2-11.6 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 5.7-9.1 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 5.9-10.7 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.0-7.8 HG2 PRO 109 - HB3 PRO 412 far 0 99 0 - 6.7-11.9 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.8-9.5 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 6.9-9.6 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 8.6-11.4 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 8.9-11.1 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 9.5-12.9 HB2 LEU 118 - HB3 PRO 412 far 0 76 0 - 9.8-14.7 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 10.0-14.1 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 PRO 112 + HB3 PRO 412 OK 32 100 35 92 1.7-6.2 484/1.8=22, 1037=21, 1052/2.3=18, 2.3/1041=16...(22) HA GLN 91 - HB3 PRO 412 far 15 97 15 - 3.4-11.4 HA PHE 92 - HB3 PRO 412 far 5 95 5 - 3.7-9.6 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 5.3-7.9 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 5.6-10.7 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 6.4-8.8 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.5-7.0 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 6.5-9.4 HB3 SER 111 - HB3 PRO 412 far 0 93 0 - 6.7-10.5 HA GLN 82 - HB3 PRO 412 far 0 65 0 - 8.6-17.6 HA GLN 105 - HB3 PRO 412 far 0 99 0 - 9.9-15.9 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): 2 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 112 + HG2 PRO 412 OK 28 100 33 85 2.2-7.7 1052/1.8=22, 484/2.3=21, 1042/2.3=18, 485=17...(15) HA GLN 91 - HG2 PRO 412 far 0 97 0 - 4.2-13.1 HB3 SER 111 - HG2 PRO 412 far 0 93 0 - 4.6-10.4 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.1-6.7 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 5.7-11.6 HA GLN 82 - HG2 PRO 412 far 0 65 0 - 6.5-15.4 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.2-11.6 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.4-10.0 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 7.7-10.9 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 8.7-14.7 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 8.9-11.7 HA GLN 105 - HG2 PRO 412 far 0 99 0 - 8.9-18.2 Violated in 0 structures by 0.00 A. Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 1 out of 4 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 15 100 15 - 2.9-7.4 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 8.3-13.6 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 9.3-13.2 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): 2 out of 13 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 112 + HG3 PRO 412 OK 40 100 45 89 1.7-7.6 3744/3776=29, 1038=25, 484/2.3=21, 1042/2.3=17...(15) HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 4.6-11.0 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.0-6.1 HA GLN 91 - HG3 PRO 412 far 0 97 0 - 5.7-14.1 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 5.9-12.1 HA GLN 82 - HG3 PRO 412 far 0 65 0 - 7.2-15.7 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.4-11.2 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 7.6-10.6 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 7.8-10.9 HA GLN 105 - HG3 PRO 412 far 0 99 0 - 8.2-18.6 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 8.3-12.4 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 8.8-14.9 Violated in 0 structures by 0.00 A. Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.0-10.3 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 7.5-15.9 HB3 PRO 98 - HA PRO 426 far 0 99 0 - 9.0-31.7 QB ARG 123 - HA PRO 426 far 0 99 0 - 9.5-22.6 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 5 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 - 4.7-6.2 QB GLU 99 - HA PRO 126 far 0 78 0 - 6.8-17.2 QB GLN 105 - HA PRO 426 far 0 65 0 - 7.4-29.2 QG PRO 126 - HA PRO 426 far 0 100 0 - 9.7-30.6 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.1-5.8 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-6.8 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 8.5-17.2 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 9.2-23.9 QG GLU 125 - HB2 PRO 109 far 0 95 0 - 9.4-17.9 QB GLN 107 - HB3 PRO 426 far 0 95 0 - 9.6-27.3 QB GLN 107 - HB2 PRO 409 far 0 90 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 8 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 - 3.7-7.3 QA GLY 128 - QG PRO 426 far 0 90 0 - 4.8-30.2 HD3 PRO 58 - QG PRO 426 far 0 99 0 - 6.7-21.0 HA VAL 104 - QG PRO 426 far 0 71 0 - 7.1-24.9 HA GLU 54 - QG PRO 426 far 0 98 0 - 8.1-23.4 HA VAL 104 - QG PRO 126 far 0 71 0 - 9.5-16.7 HA GLU 54 - QG PRO 126 far 0 98 0 - 10.0-20.6 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 17 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 412 far 4 87 5 - 1.6-6.6 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 3.0-6.7 HG3 GLU 114 - HB2 PRO 412 far 0 86 0 - 5.0-13.4 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.7-9.2 HG3 GLU 85 - HB2 PRO 412 far 0 83 0 - 7.0-12.2 HG3 GLU 67 - HB3 PRO 38 far 0 95 0 - 7.7-13.9 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 7.8-8.4 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 7.8-11.3 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 8.3-11.3 HB2 GLN 64 - HB2 PRO 412 far 0 73 0 - 8.3-14.4 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 8.6-10.7 HG3 GLU 67 - HB3 PRO 338 far 0 95 0 - 8.9-14.4 HB VAL 119 - HB2 PRO 412 far 0 86 0 - 9.0-16.6 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 9.1-15.9 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.3-12.8 HG3 GLU 76 - HB3 PRO 38 far 0 89 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 7.2-9.9 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.9-11.2 HA ALA 95 - HB2 PRO 412 far 0 57 0 - 9.7-14.3 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 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.2-7.1 HA GLU 54 - HA PRO 98 far 0 100 0 - 6.8-14.0 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 7.1-11.9 HD2 PRO 126 - HA PRO 398 far 0 95 0 - 7.2-30.2 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 7.4-12.2 HA GLU 54 - HA PRO 398 far 0 100 0 - 7.5-14.5 HD3 PRO 98 - HA PRO 398 far 0 100 0 - 7.9-14.2 HD3 PRO 58 - HA PRO 98 far 0 83 0 - 8.0-17.4 QA GLY 128 - HA PRO 98 far 0 100 0 - 9.1-23.8 QA GLY 128 - HA PRO 398 far 0 100 0 - 9.4-26.9 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 QB GLN 105 - HA PRO 98 far 0 99 0 - 5.5-8.5 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-5.6 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 6.6-13.4 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 6.7-14.0 HB2 LEU 118 - HA PRO 398 far 0 85 0 - 6.9-24.0 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 8.4-15.3 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 8.7-13.9 QB GLN 59 - HA PRO 398 far 0 99 0 - 9.6-15.6 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 13 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 - 3.3-19.7 HB VAL 104 - HA PRO 398 far 0 76 0 - 5.8-20.0 QB GLU 54 - HA PRO 398 far 0 60 0 - 6.1-14.5 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 6.3-20.7 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.5-10.3 QB GLU 54 - HA PRO 98 far 0 60 0 - 6.9-13.5 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.0-9.9 HG LEU 93 - HA PRO 98 far 0 99 0 - 8.6-13.1 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.0-14.7 QB ARG 123 - HA PRO 98 far 0 92 0 - 9.4-13.1 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.5-14.6 HB3 PRO 126 - HA PRO 398 far 0 99 0 - 10.0-31.3 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 3 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 - 6.8-14.7 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 7.6-16.1 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 397 poor 20 100 20 - 1.8-5.5 HD3 PRO 58 - HD3 PRO 97 poor 10 100 25 41 1.8-11.6 40/241=10, 2162/4.8=7, 2160/228=5, 3341/3.8=5...(12) HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 3.9-13.7 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 3.9-8.7 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 4.1-9.8 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 4.8-8.4 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.8-6.2 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.4-11.0 HA GLU 113 - HD3 PRO 397 far 0 83 0 - 8.7-17.3 HA ARG 48 - HD3 PRO 97 far 0 90 0 - 9.5-16.0 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 5 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 - 4.8-8.4 HB2 PHE 50 - HD2 PRO 97 far 0 76 0 - 5.9-13.4 HB2 PHE 50 - HD2 PRO 397 far 0 76 0 - 7.4-12.2 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 8.6-12.1 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 11 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 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 97 poor 12 100 33 35 4.1-15.5 2162/5.7=15, 3341/4.8=9, 1108/3.6=8, 1751/6.4=6 HD3 PRO 58 - HA PRO 397 far 10 100 10 - 4.9-9.0 HA GLU 54 - HA PRO 397 far 7 95 8 - 4.2-11.2 HD2 PRO 97 - HA PRO 397 poor 5 100 20 24 3.9-10.3 3427/5.9=10, 1.8/1115=7, 8181/6.3=4, 1715/6.7=2...(6) HA GLU 54 - HA PRO 97 far 5 95 5 - 4.6-12.0 HD3 PRO 98 - HA PRO 397 far 0 89 0 - 7.1-11.4 HA ARG 48 - HA PRO 97 far 0 90 0 - 8.4-16.5 HA VAL 104 - HA PRO 397 far 0 81 0 - 8.6-20.8 HA ARG 48 - HA PRO 397 far 0 90 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 7 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 97 - HA PRO 397 lone 9 100 48 19 3.3-11.6 463/5.9=15, 1.8/1114=2, 2.3/1119=2, 2.3/1118=1 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 6.6-15.5 HB2 PHE 50 - HA PRO 397 far 0 76 0 - 7.4-13.4 QD ARG 103 - HA PRO 397 far 0 99 0 - 7.5-18.7 QD ARG 103 - HA PRO 97 far 0 99 0 - 9.0-12.0 QD ARG 124 - HA PRO 397 far 0 92 0 - 10.0-22.2 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 - 6.0-12.0 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 12 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 65 78 93 90 3.7-5.7 3.0/3518=73, 3506/6.4=35, 3507/6.4=31, 3517/6.1=13 HG3 GLN 101 + HA PRO 97 OK 64 87 75 99 3.4-5.8 1.8/3518=86, 4094/4.5=48, 1184/5.7=45, 4092/6.4=40...(8) QB GLU 99 + HA PRO 97 OK 40 97 43 98 4.8-6.0 3.2/1190=76, ~465=51, ~3444=47, ~3445=45...(6) QB GLU 99 - HA PRO 397 far 5 97 5 - 4.7-13.7 QB GLU 54 - HA PRO 397 far 4 89 5 - 3.4-11.3 QB GLU 54 - HA PRO 97 far 4 89 5 - 4.5-10.7 HB3 PRO 97 - HA PRO 397 far 0 100 0 - 5.8-10.6 HB2 GLN 101 - HA PRO 397 far 0 78 0 - 7.2-13.4 HG3 GLN 101 - HA PRO 397 far 0 87 0 - 7.5-12.3 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 8.9-11.6 HB3 GLU 60 - HA PRO 97 far 0 57 0 - 9.4-12.9 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 12 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.3-4.7 4.6=100 HB3 PRO 58 - HA PRO 397 far 4 71 5 - 5.5-11.1 HG3 PRO 97 - HA PRO 397 lone 3 100 30 11 3.8-12.7 2.3/1115=7, 2.3/1114=2, 1.8/1119=2 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 6.0-12.3 QB GLN 59 - HA PRO 397 far 0 97 0 - 7.9-12.6 HG3 PRO 98 - HA PRO 397 far 0 100 0 - 8.3-12.7 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 8.6-11.6 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.7-11.3 HB2 LEU 118 - HA PRO 397 far 0 81 0 - 8.7-21.4 HB2 GLU 60 - HA PRO 97 far 0 68 0 - 9.0-13.3 QB GLN 59 - HA PRO 97 far 0 97 0 - 9.1-15.1 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 8 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HB VAL 119 - HA PRO 397 poor 10 93 48 21 4.0-16.2 ~1758=12, ~1759=9 QG GLU 54 - HA PRO 397 far 6 83 8 - 3.9-10.0 QG GLU 54 - HA PRO 97 far 4 83 5 - 4.9-11.0 HG2 PRO 97 - HA PRO 397 lone 2 100 23 10 3.5-12.0 2.3/1115=7, 2.3/1114=2, 1.8/1118=1 HG2 PRO 58 - HA PRO 97 far 2 76 3 - 5.3-14.6 HG2 PRO 58 - HA PRO 397 far 0 76 0 - 5.6-11.4 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.3-10.9 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.90: * HD3 ARG 44 + HA ARG 44 OK 90 100 93 98 2.2-4.7 5.2=65, 1834/3.0=50, ~705=38, ~709=32...(11) HD3 ARG 44 - HA ARG 344 far 13 100 13 - 2.1-10.4 HB2 CYS 69 - HA ARG 44 far 7 99 8 - 3.1-7.6 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 7.8-11.2 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.9-9.8 HB3 PHE 50 - HA ARG 344 far 0 99 0 - 9.8-13.0 Violated in 3 structures by 0.01 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 5 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.8-4.8 5.2=100 HD2 ARG 44 - HA ARG 344 far 15 100 15 - 2.4-10.2 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 6.2-10.5 HD3 ARG 70 - HA ARG 344 far 0 85 0 - 8.9-12.1 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 1 out of 6 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 ARG 44 - HA ARG 344 far 3 100 3 - 3.5-10.7 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 7.6-11.3 QD1 LEU 73 - HA ARG 344 far 0 93 0 - 8.3-11.9 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 8.9-13.5 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 7 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 69 95 88 83 1.4-5.3 3.1/2497=51, 2524/1843=21, 3.0/2488=19, 3.1/2507=17...(8) HB2 ARG 44 - HA ARG 344 far 5 100 5 - 2.6-9.8 HB3 LEU 68 - HA ARG 344 far 2 95 3 - 4.4-9.6 HG3 ARG 70 - HA ARG 344 far 0 68 0 - 7.7-10.8 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 8.1-11.8 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 2.2-3.6 4.0=100 HG3 ARG 44 - HA ARG 344 far 3 100 3 - 4.5-10.0 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 5 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.1-3.7 4.0=100 HG2 ARG 44 - HA ARG 344 far 5 100 5 - 3.9-10.9 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 5.5-9.7 QD2 LEU 65 - HA ARG 344 far 0 99 0 - 6.7-9.7 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 2.1-2.4 3.3=100 HA GLN 91 - QG ARG 346 far 0 97 0 - 8.2-15.5 HA GLN 71 - QG ARG 46 far 0 100 0 - 9.5-12.9 HA GLN 91 - QG ARG 46 far 0 97 0 - 9.6-13.6 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; 4.02 A increased from 3.39 A): 1 out of 11 assignments used, quality = 0.99: * HA ARG 46 + QD ARG 46 OK 99 100 100 99 2.4-4.0 53=85, 2.9/661=63, ~664=42, ~1961=35...(6) HA ILE 100 - QD ARG 103 poor 17 53 33 - 3.1-5.6 QA GLY 121 - QD ARG 103 far 7 97 8 - 2.6-8.7 QA GLY 127 - QD ARG 103 far 4 90 5 - 3.0-13.8 QA GLY 106 - QD ARG 103 far 3 55 5 - 3.4-6.2 QA GLY 121 - QD ARG 403 far 0 97 0 - 6.8-20.0 HA GLN 105 - QD ARG 103 far 0 95 0 - 7.2-9.0 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.7-11.9 HA GLN 91 - QD ARG 346 far 0 97 0 - 8.4-15.7 QA GLY 127 - QD ARG 403 far 0 90 0 - 9.3-25.2 HA GLN 91 - QD ARG 46 far 0 97 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.98: * QD ARG 48 + HA ARG 48 OK 98 100 98 100 1.7-4.3 1185=100, 744/3.0=53, 2.5/1350=47, ~747=40...(8) QD ARG 48 - HA ARG 348 far 0 100 0 - 4.4-12.4 Violated in 2 structures by 0.02 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 48 - HA ARG 348 far 0 100 0 - 5.8-11.1 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 7.1-8.4 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 7.8-10.4 HG LEU 86 - HA ARG 48 far 0 76 0 - 9.9-17.0 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 12 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 QB ALA 95 - HA ARG 48 far 2 99 3 - 3.1-7.3 QB ALA 95 - HA ARG 348 far 2 99 3 - 4.0-8.8 QG ARG 48 - HA ARG 348 far 0 100 0 - 5.7-11.7 QG ARG 66 - HA ARG 348 far 0 65 0 - 6.1-11.5 HG LEU 45 - HA ARG 48 far 0 100 0 - 6.2-8.6 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.2-8.1 QG ARG 46 - HA ARG 348 far 0 60 0 - 7.3-13.9 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.9-10.2 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.5-12.3 QB ALA 43 - HA ARG 348 far 0 98 0 - 8.7-11.9 HG LEU 45 - HA ARG 348 far 0 100 0 - 9.9-16.0 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 6 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 - 5.7-11.7 HD3 PRO 98 - QG ARG 48 far 0 100 0 - 7.2-16.7 HD2 PRO 97 - QG ARG 48 far 0 90 0 - 7.7-15.7 HD2 PRO 40 - QG ARG 48 far 0 97 0 - 9.5-14.6 HA2 GLY 110 - QG ARG 348 far 0 92 0 - 9.6-20.9 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HA ARG 48 - QB ARG 348 far 0 100 0 - 5.8-11.1 HD3 PRO 98 - QB ARG 48 far 0 100 0 - 8.1-16.7 HD3 PRO 98 - QB ARG 348 far 0 100 0 - 8.7-18.5 HD2 PRO 97 - QB ARG 48 far 0 90 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 4.14 A increased from 3.89 A): 1 out of 6 assignments used, quality = 0.92: * HA ARG 48 + QD ARG 48 OK 92 100 93 100 1.7-4.3 1173=92, 3.0/744=50, 1350/2.5=44, ~747=38...(8) HA ARG 48 - QD ARG 348 far 0 100 0 - 4.4-12.4 HD3 PRO 98 - QD ARG 48 far 0 100 0 - 7.4-17.4 HD2 PRO 97 - QD ARG 48 far 0 90 0 - 8.9-16.2 HA2 GLY 110 - QD ARG 348 far 0 92 0 - 9.4-22.6 HD3 PRO 98 - QD ARG 348 far 0 100 0 - 9.9-19.3 Violated in 3 structures by 0.04 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.65: * HD3 ARG 70 + HA ARG 70 OK 65 100 65 100 2.4-3.7 1.8/214=77, 3.0/1193=59, 5.2=41, 273/3.6=40...(12) HD3 PRO 75 - HA ARG 70 poor 19 93 20 - 2.8-5.1 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 4.0-7.6 HD2 ARG 44 - HA ARG 370 far 0 85 0 - 5.4-8.1 HD3 ARG 70 - HA ARG 370 far 0 100 0 - 6.3-8.6 HD3 PRO 75 - HA ARG 370 far 0 93 0 - 7.3-10.9 Violated in 0 structures by 0.00 A. Peak 1189 from c13no.peaks (1.75, 1.75, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 0.78: * HG2 ARG 70 + HG2 ARG 70 OK 78 78 - 100 Peak 1190 from c13no.peaks (1.53, 1.53, 28.98 ppm; diagonal): 1 out of 1 assignment used, quality = 0.90: * HG3 ARG 70 + HG3 ARG 70 OK 90 90 - 100 Peak 1193 from c13no.peaks (3.62, 1.75, 28.60 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.72: * HA ARG 70 + HG2 ARG 70 OK 72 78 93 100 2.5-3.6 3.9=88, 2.5/2581=79, 214/3.0=57, 1188/3.0=56...(13) HA ARG 70 - HG2 ARG 370 far 0 78 0 - 4.3-6.6 Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 14 assignments used, quality = 0.96: * HG2 ARG 70 + HA ARG 70 OK 92 100 93 100 2.5-3.6 1193=96, 2581/2.5=78, 3.0/214=56, 3.0/1188=54...(13) QB LEU 84 + HA ARG 70 OK 43 97 50 90 2.0-3.4 2.3/2996=74, 8249/3.0=42, ~990=13, ~2573=11...(6) HG2 ARG 70 - HA ARG 370 far 0 100 0 - 4.3-6.6 QD LYS 80 - HA ARG 70 far 0 100 0 - 4.5-8.2 QE MET 83 - HA ARG 70 far 0 60 0 - 4.7-6.2 QB LEU 84 - HA ARG 370 far 0 97 0 - 5.1-8.1 QE MET 83 - HA ARG 370 far 0 60 0 - 7.4-9.0 HB2 LEU 45 - HA ARG 70 far 0 97 0 - 7.6-12.5 QD LYS 80 - HA ARG 370 far 0 100 0 - 8.3-11.7 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 9.4-11.7 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 9.4-13.0 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.1-3.2 3.8=100 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 5.5-13.4 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 7.5-9.0 Violated in 0 structures by 0.00 A. Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 HD3 ARG 66 + HD3 ARG 66 OK 43 43 - 100 HD2 ARG 66 + HD2 ARG 66 OK 39 39 - 100 Peak 1211 from c13no.peaks (2.77, 2.77, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 Peak 1219 from c13no.peaks (4.33, 4.33, 57.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 123 + HA ARG 123 OK 100 100 - 100 Peak 1220 from c13no.peaks (3.32, 4.33, 57.00 ppm; 4.64 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-4.2 4.4=100 QD ARG 123 - HA ARG 423 far 0 100 0 - 7.9-14.1 Violated in 1 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 3 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 - 4.8-5.6 HA ARG 123 - QB ARG 423 far 0 100 0 - 8.3-14.9 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 4 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 3.8-8.5 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 6.9-17.5 QD ARG 123 - HG3 ARG 423 far 0 100 0 - 7.3-12.5 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 5 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.2 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.2-9.7 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 6.3-16.4 QD ARG 123 - HG2 ARG 423 far 0 100 0 - 6.7-12.6 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 8.2-12.9 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 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 126 - HA ARG 123 far 0 99 0 - 4.5-12.0 HB3 PRO 98 - HA ARG 423 far 0 92 0 - 4.6-23.6 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 5.6-8.8 QB ARG 123 - HA ARG 423 far 0 100 0 - 8.3-14.9 HB VAL 104 - HA ARG 123 far 0 99 0 - 8.9-12.0 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 8.9-22.0 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 9.0-19.6 HB2 GLU 53 - HA ARG 423 far 0 100 0 - 9.3-18.1 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.58 A increased from 3.37 A): 1 out of 7 assignments used, quality = 0.92: * HG2 ARG 123 + HA ARG 123 OK 92 100 93 100 2.1-3.7 4034=91, 1.8/1232=80, 2.5/1235=49, 4044/3.0=49...(11) HB2 LEU 122 - HA ARG 123 far 0 68 0 - 3.8-5.6 HB ILE 100 - HA ARG 123 far 0 99 0 - 4.1-9.9 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.5-6.2 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 6.1-10.2 HG2 ARG 103 - HA ARG 423 far 0 97 0 - 8.6-20.9 HB3 ARG 124 - HA ARG 423 far 0 76 0 - 9.4-20.5 Violated in 5 structures by 0.02 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.97: * HG3 ARG 123 + HA ARG 123 OK 97 100 98 99 2.2-3.0 4033=80, 1.8/1231=63, 2.5/1235=42, 4043/3.0=37...(12) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 4.7-8.5 HG3 ARG 103 - HA ARG 423 far 0 98 0 - 9.3-21.4 Violated in 1 structures by 0.02 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.17 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.95: * HA ARG 123 + QD ARG 123 OK 95 100 95 100 2.3-4.2 4.4=87, 1232/2.5=83, 1231/2.5=79, 3.0/612=54...(13) HA LEU 122 - QD ARG 123 far 0 90 0 - 5.8-7.4 HA ARG 123 - QD ARG 423 far 0 100 0 - 7.9-14.1 HA LEU 122 - QD ARG 423 far 0 90 0 - 9.8-15.6 Violated in 2 structures by 0.03 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 5.3-6.9 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 1240 from c13no.peaks (1.80, 1.80, 31.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 124 + HB3 ARG 124 OK 100 100 - 100 Peak 1242 from c13no.peaks (4.37, 1.80, 31.47 ppm; 3.61 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 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 3.3-4.2 574=94, 573/2.1=92, 3.0/4051=88, 3.0/4052=86...(7) Violated in 0 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 1.3-4.2 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-3.8 3.8=100 QD ARG 74 - HA ARG 374 far 3 100 3 - 4.5-12.8 HD3 PRO 75 - HA ARG 374 far 0 89 0 - 5.7-10.8 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 8.8-12.8 HD2 ARG 44 - HA ARG 374 far 0 96 0 - 9.6-12.6 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 = 0.95: * QG ARG 74 + HA ARG 74 OK 95 100 98 98 2.1-3.4 3.4=96, 2.1/2653=46 QG ARG 74 - HA ARG 374 far 0 100 0 - 5.0-12.1 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.5-10.4 QG ARG 66 - HA ARG 374 far 0 100 0 - 7.5-11.4 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.3-10.7 QB ALA 43 - HA ARG 374 far 0 76 0 - 9.6-12.8 Violated in 4 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 = 0.98: * HB3 ARG 74 + QD ARG 74 OK 98 100 98 100 2.0-3.3 3.2=100 QE MET 83 - QD ARG 74 poor 13 73 50 37 1.4-4.3 1641=22, 996/5.1=7, 2937/7.7=6, 2660/2.1=4 HG2 ARG 78 - QD ARG 74 far 9 60 15 - 2.1-10.2 HG LEU 84 - QD ARG 74 far 8 81 10 - 2.2-6.2 QE MET 83 - QD ARG 374 far 0 73 0 - 3.4-10.6 HG LEU 84 - QD ARG 374 far 0 81 0 - 5.9-10.9 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 6.2-14.4 HG LEU 86 - QD ARG 74 far 0 99 0 - 6.5-11.8 HG LEU 87 - QD ARG 74 far 0 97 0 - 6.5-9.6 HG LEU 87 - QD ARG 374 far 0 97 0 - 6.7-10.9 HB3 ARG 74 - QD ARG 374 far 0 100 0 - 7.0-14.4 HG LEU 86 - QD ARG 374 far 0 99 0 - 7.6-12.4 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 8.6-14.6 HG3 PRO 112 - QD ARG 374 far 0 73 0 - 9.6-17.9 Violated in 5 structures by 0.01 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.52 A increased from 3.12 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-3.5 3.2=100 HB3 GLU 81 - QD ARG 74 far 0 87 0 - 4.3-9.4 HB3 GLU 81 - QD ARG 374 far 0 87 0 - 6.1-17.3 HB2 ARG 74 - QD ARG 374 far 0 100 0 - 6.4-14.0 HB2 LEU 65 - QD ARG 74 far 0 71 0 - 9.0-14.7 HB3 GLU 113 - QD ARG 374 far 0 100 0 - 9.8-21.5 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 3 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.6-4.3 3636=100, 1.8/3635=90, 3641/3.0=73, ~3644=50 HD3 ARG 108 - HA GLN 107 far 8 61 13 - 2.3-8.0 HD3 ARG 70 - HA ALA 61 far 0 57 0 - 9.9-14.1 Violated in 0 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 1 out of 8 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.2-3.9 3635=100, 1.8/3636=85, 3644/3.0=80, ~3641=53 HB2 PHE 50 - HA ALA 61 poor 19 67 28 - 2.9-7.5 HD2 ARG 108 - HA GLN 107 far 9 61 15 - 2.4-7.4 HB2 PHE 50 - HA ALA 361 lone 4 67 43 13 3.4-5.4 2023/71=7, ~869=5, 2024/6.9=1 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 5.8-9.5 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.8-9.6 HB2 PHE 47 - HA ALA 361 far 0 75 0 - 7.9-10.6 QD ARG 103 - HA ARG 108 far 0 65 0 - 9.3-12.3 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 2.3-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 0 61 0 - 4.5-5.8 QB GLN 91 - HA ALA 361 far 0 46 0 - 4.5-7.1 QB GLN 91 - HA ALA 61 far 0 46 0 - 6.3-9.2 HG LEU 89 - HA ARG 108 far 0 78 0 - 7.3-13.8 QB GLN 91 - HA ARG 408 far 0 71 0 - 8.1-19.6 HG LEU 89 - HA ALA 361 far 0 51 0 - 9.5-14.9 HG LEU 89 - HA ALA 61 far 0 51 0 - 9.8-16.5 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 12 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 62 - HA ALA 361 far 7 69 10 - 3.3-8.0 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 3.9-5.6 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.1-4.8 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.2-5.9 QB ARG 48 - HA ALA 361 far 0 57 0 - 5.6-8.8 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.5-8.5 QB ARG 48 - HA ALA 61 far 0 57 0 - 8.1-11.0 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 8.2-12.7 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 8.5-11.5 QB ARG 48 - HA ARG 408 far 0 85 0 - 9.6-24.0 HG3 PRO 109 - HA ARG 408 far 0 92 0 - 10.0-15.0 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 15 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.4 3.4=100 QB ALA 63 - HA ALA 361 poor 20 53 38 - 1.0-5.2 QG ARG 108 - HA GLN 107 far 0 61 0 - 3.8-6.0 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.2-5.0 QB ALA 117 - HA ARG 408 far 0 99 0 - 4.6-18.4 QB ALA 117 - HA GLN 407 far 0 59 0 - 6.1-19.7 HB2 LEU 96 - HA ALA 361 far 0 62 0 - 6.8-11.6 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 7.0-12.0 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 7.3-12.5 QB ALA 117 - HA ALA 361 far 0 73 0 - 7.6-15.2 QB ALA 117 - HA GLN 107 far 0 59 0 - 7.9-10.8 HB3 LEU 68 - HA ALA 361 far 0 66 0 - 8.6-12.7 QB ALA 117 - HA ARG 108 far 0 99 0 - 8.6-10.8 HB2 ARG 44 - HA ALA 61 far 0 44 0 - 9.2-14.2 HG3 ARG 70 - HA ALA 61 far 0 75 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 1 out of 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 - 4.6-6.5 QB ARG 48 - QG ARG 408 far 0 85 0 - 8.7-22.4 HG3 PRO 109 - QG ARG 408 far 0 92 0 - 9.3-14.7 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 4 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 - 7.6-12.7 QB GLN 91 - QG ARG 408 far 0 71 0 - 7.9-18.4 HB3 ARG 108 - QG ARG 408 far 0 100 0 - 9.4-17.8 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 3 out of 12 assignments used, quality = 0.98: * HA ARG 66 + HD3 ARG 66 OK 95 100 95 100 2.5-5.1 5.3=91, 184/1.8=61, ~942=58, ~941=53...(15) HA ARG 66 + HD3 ARG 366 OK 44 100 48 93 1.5-5.4 1292=29, 184/1.8=29, 2417/2.5=26, 3.0/2439=21...(15) HA LEU 62 + HD3 ARG 66 OK 27 85 43 75 2.8-7.9 4.8/2421=36, 203/8.9=20, 1290/1.8=13, 2368/8.8=12...(9) HA LYS 80 - HD2 ARG 378 far 7 66 10 - 4.6-10.1 HA LEU 62 - HD3 ARG 366 far 2 85 3 - 5.1-9.5 HA GLU 113 - HD3 ARG 366 lone 0 100 23 1 3.6-12.9 HD3 PRO 112 - HD3 ARG 366 far 0 99 0 - 5.7-13.1 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 6.0-13.3 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 6.4-11.8 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 6.5-14.3 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.2-9.9 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 7.3-12.8 Violated in 1 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 3 out of 12 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.2-4.1 5.3=96, ~942=60, 3.0/2441=56, ~941=55...(15) HA ARG 66 + HD2 ARG 366 OK 50 100 53 96 1.8-4.7 184=32, 8234/3150=31, 2417/2.5=27, 1292/1.8=25...(18) HA LEU 62 + HD2 ARG 66 OK 30 85 45 77 3.4-6.5 4.8/2422=36, 203/8.9=21, 1289/1.8=14, 2368/8.8=13...(11) HA GLU 113 - HD2 ARG 366 far 17 100 18 - 4.9-12.3 HA LEU 62 - HD2 ARG 366 far 6 85 8 - 4.6-8.6 HA LYS 80 - HD2 ARG 378 far 6 63 10 - 4.6-10.1 HD3 PRO 112 - HD2 ARG 366 far 0 99 0 - 5.7-11.8 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 6.4-13.3 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 6.6-11.5 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.2-9.9 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 7.6-12.6 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 7.6-14.0 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): 2 out of 10 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 2.5-5.1 5.3=100 HD3 ARG 66 + HA ARG 366 OK 47 100 50 94 1.5-5.4 1.8/184=30, 2.5/2417=27, 1289=27, 2439/2.9=22...(14) HD3 ARG 66 - HA GLU 413 poor 13 58 23 - 3.6-12.9 HB3 PHE 92 - HA GLU 413 far 4 50 8 - 4.8-9.4 HB3 PHE 47 - HA ARG 66 far 2 100 3 - 5.4-9.1 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 5.7-9.5 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 6.4-10.9 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 6.5-14.3 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 7.2-8.7 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 7.9-9.7 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 3.6-4.2 4.0=100 HB2 MET 83 - HA GLU 41 far 0 68 0 - 5.8-12.2 HB VAL 77 - HA GLU 41 far 0 100 0 - 6.9-15.6 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; 4.04 A increased from 3.59 A): 2 out of 8 assignments used, quality = 0.94: * HG3 GLN 59 + HA GLN 59 OK 90 100 90 100 2.1-4.1 3.7=100 HG3 GLN 59 + HA GLN 359 OK 45 100 53 85 1.9-4.6 8211/8214=33, 2203=33, 1.8/2204=15, 2219/3.0=15...(14) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 4.8-10.0 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 5.0-11.3 QB GLU 90 - HA ARG 346 far 0 39 0 - 7.3-14.9 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 7.7-13.9 QB GLU 90 - HA GLN 359 far 0 78 0 - 8.2-12.2 QB GLU 90 - HA ARG 46 far 0 39 0 - 9.0-12.8 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; 3.20 A increased from 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 far 7 57 13 - 2.1-5.8 HB3 GLU 60 - HA GLU 360 far 5 100 5 - 2.2-6.3 HB2 GLU 81 - HA GLU 67 far 0 87 0 - 3.5-12.5 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 5.9-17.6 QB ARG 70 - HA GLU 367 far 0 57 0 - 6.1-10.4 QG PRO 75 - HA GLU 67 far 0 74 0 - 6.4-9.8 QG PRO 75 - HA GLU 367 far 0 74 0 - 8.1-12.0 QB GLU 76 - HA GLU 367 far 0 81 0 - 8.3-12.4 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 8.9-20.5 QB GLU 54 - HA GLU 60 far 0 95 0 - 9.0-12.4 HB3 PRO 126 - HA GLU 360 far 0 76 0 - 9.2-31.6 QB GLN 82 - HA GLU 67 far 0 89 0 - 9.4-13.9 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 9.6-15.7 QB GLU 76 - HA GLU 67 far 0 81 0 - 9.6-13.1 QB GLU 54 - HA GLU 360 far 0 95 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.94 A increased from 3.32 A): 2 out of 8 assignments used, quality = 0.94: * HG3 GLU 60 + HA GLU 60 OK 88 100 88 100 2.7-3.9 3.7=100 HG2 GLU 67 + HA GLU 67 OK 52 70 75 100 2.7-4.2 4.1=89, 1.8/1364=70, 950/3.0=42, ~951=35...(10) HB2 LEU 87 - HA GLU 367 far 3 54 5 - 3.9-6.9 HG3 GLU 60 - HA GLU 360 far 3 100 3 - 4.0-8.5 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 5.1-9.9 HG2 GLU 67 - HA GLU 367 far 0 70 0 - 6.3-9.9 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.2-12.0 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 8.3-11.4 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.02 A increased from 3.39 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.3-4.0 3.7=100 HA PHE 50 - HG3 GLN 64 far 4 81 5 - 3.1-9.2 HA GLN 64 - HG3 GLN 364 far 3 100 3 - 4.0-11.1 HA PHE 50 - HG3 GLN 364 far 0 81 0 - 4.3-8.9 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 4.4-10.8 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.2-7.1 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.7-12.1 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 7.3-12.5 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 8.5-13.6 HD2 PRO 58 - HG3 GLN 364 far 0 60 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 9 assignments used, quality = 0.90: * HA GLN 64 + HG2 GLN 64 OK 90 100 90 100 2.2-3.6 3.7=95, 1340/3.0=63, 3.0/907=59, ~2351=31...(13) HA PHE 50 - HG2 GLN 364 far 0 81 0 - 4.2-8.4 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 4.2-9.1 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 4.3-9.8 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.3-5.8 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 4.4-11.2 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 6.6-11.1 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 7.1-10.9 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 8.7-12.6 Violated in 8 structures by 0.05 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.98 A increased from 3.35 A): 1 out of 13 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-4.0 3.7=100 HG2 GLN 59 - HA TYR 352 poor 15 51 30 - 1.5-12.2 HG3 GLN 64 - HA GLN 364 far 3 100 3 - 4.0-11.1 HG2 GLU 113 - HA GLN 364 far 0 89 0 - 4.2-16.9 HB3 CYS 69 - HA GLN 364 far 0 68 0 - 6.0-9.6 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 6.2-12.0 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.7-12.1 QB GLU 90 - HA GLN 364 far 0 97 0 - 7.0-11.2 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 7.3-12.5 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.3-10.2 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 8.2-15.2 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 8.5-12.0 HG2 GLU 113 - HA TYR 352 far 0 56 0 - 9.6-18.4 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 1 out of 21 assignments used, quality = 0.95: * HB3 GLN 64 + HA GLN 64 OK 95 100 98 98 2.2-2.6 3.0=86, 3.0/1337=34, 2347/3.0=31, ~909=20...(10) QB GLU 67 - HA GLN 64 poor 11 85 25 50 2.0-3.6 2.5/2453=26, 2.5/2454=19, 2466=14, 932/3.6=4 HB2 GLU 60 - HA TYR 352 far 0 59 0 - 3.0-5.3 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 3.0-6.5 QG GLU 53 - HA TYR 52 far 0 63 0 - 3.0-3.9 QG GLU 53 - HA TYR 352 far 0 63 0 - 3.8-9.0 HB3 GLN 64 - HA GLN 364 far 0 100 0 - 4.0-10.0 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.3-8.9 QB GLU 67 - HA GLN 364 far 0 85 0 - 5.2-9.6 HB2 LEU 68 - HA GLN 364 far 0 78 0 - 5.4-8.7 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.3-10.2 HB3 GLN 64 - HA TYR 352 far 0 71 0 - 7.6-11.3 QB GLU 85 - HA GLN 64 far 0 87 0 - 8.0-13.9 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.2-10.6 QG GLU 90 - HA GLN 364 far 0 100 0 - 8.4-13.1 QB GLN 71 - HA GLN 64 far 0 100 0 - 8.5-10.9 HB2 GLU 60 - HA GLN 364 far 0 92 0 - 8.6-12.9 QB GLN 71 - HA GLN 364 far 0 100 0 - 8.7-12.3 QG GLU 53 - HA GLN 364 far 0 96 0 - 9.2-15.6 QG GLU 53 - HA GLN 64 far 0 96 0 - 9.5-13.0 QB GLU 114 - HA GLN 364 far 0 65 0 - 9.9-19.1 Violated in 1 structures by 0.01 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 64 - HG2 GLN 364 far 3 100 3 - 1.7-10.7 HG3 GLU 67 - HG2 GLN 364 far 0 60 0 - 4.5-10.5 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 5.6-7.6 HG2 PRO 58 - HG2 GLN 364 far 0 78 0 - 8.5-14.8 QG GLU 125 - HG2 GLN 364 far 0 81 0 - 8.7-26.9 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.0-12.5 HB2 PRO 126 - HG2 GLN 364 far 0 60 0 - 9.7-35.4 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 2.4-3.0 3.0=100 HB3 GLN 64 - HG2 GLN 364 far 3 100 3 - 2.8-12.2 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 3.4-8.0 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 3.6-6.4 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 4.6-11.6 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.9-11.5 HB2 LEU 68 - HG2 GLN 364 far 0 78 0 - 6.3-12.0 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 6.7-11.2 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 6.8-11.0 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 8.1-14.1 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 8.3-13.6 QB GLU 85 - HG2 GLN 64 far 0 87 0 - 9.6-15.6 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 9.6-18.5 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 9 assignments used, quality = 0.71: QG GLN 82 + HA GLN 82 OK 53 59 100 90 2.0-2.6 3.3=83, 1056/3.0=35, ~1354=6 * HG3 GLN 71 + HA GLN 71 OK 38 100 45 85 2.1-4.1 3.9=50, 2628/2.9=34, ~271=25, ~2624=24 QG GLN 82 - HA GLN 382 far 0 59 0 - 7.0-15.3 QB GLU 90 - HA GLN 382 far 0 40 0 - 7.7-13.6 HG3 GLN 71 - HA GLN 371 far 0 100 0 - 7.7-14.6 QB GLU 90 - HA GLN 82 far 0 40 0 - 8.3-11.9 HG2 GLU 113 - HA GLN 382 far 0 48 0 - 8.9-17.3 QG GLN 82 - HA GLN 71 far 0 100 0 - 9.8-14.7 QB GLU 90 - HA GLN 371 far 0 78 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 2 out of 14 assignments used, quality = 0.79: HA GLN 82 + QG GLN 82 OK 65 67 100 96 2.0-2.6 3.3=92, 3.0/1056=37, ~305=9, ~1348=7 * HA GLN 71 + HG3 GLN 71 OK 40 100 45 88 2.1-4.1 3.9=56, 2.9/2628=37, ~271=27, ~2624=26 HB3 SER 79 - QG GLN 82 poor 19 86 23 - 2.0-4.9 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 4.7-7.6 HB3 SER 111 - QG GLN 382 far 0 91 0 - 6.6-19.0 HA GLN 82 - QG GLN 382 far 0 67 0 - 7.0-15.3 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 7.1-12.0 HA GLN 71 - HG3 GLN 371 far 0 100 0 - 7.7-14.6 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 7.7-13.9 HB3 SER 79 - QG GLN 382 far 0 86 0 - 7.9-14.7 HD2 PRO 75 - HG3 GLN 371 far 0 81 0 - 8.3-15.0 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 9.3-16.2 HA GLN 71 - QG GLN 82 far 0 100 0 - 9.8-14.7 HA PRO 112 - QG GLN 382 far 0 100 0 - 9.8-18.7 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 4.02 A increased from 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.4-3.8 3.9=100 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 4.6-6.2 HD2 PRO 75 - HG2 GLN 371 far 0 81 0 - 7.2-14.5 HA GLN 71 - HG2 GLN 371 far 0 100 0 - 7.4-14.1 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 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 2 60 3 - 2.5-6.1 HG3 GLU 67 - HG2 GLU 367 far 0 100 0 - 3.6-11.2 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 6.6-19.5 HB2 GLN 64 - HG2 GLU 367 far 0 60 0 - 6.7-11.1 HB2 PRO 38 - HG2 GLU 67 far 0 95 0 - 8.9-16.2 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 13 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 3.0-5.1 QB GLU 67 - HG2 GLU 367 far 0 100 0 - 3.7-9.2 QB GLN 71 - HG2 GLU 367 far 0 85 0 - 5.0-12.0 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.4-7.7 HB3 GLN 64 - HG2 GLU 367 far 0 85 0 - 5.7-11.5 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 6.4-12.3 QB GLN 59 - HG2 GLU 367 far 0 96 0 - 7.6-12.8 HB2 GLU 60 - HG2 GLU 67 far 0 100 0 - 7.7-13.0 QB GLU 85 - HG2 GLU 67 far 0 100 0 - 8.5-14.2 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 8.6-16.1 QB GLN 59 - HG2 GLU 67 far 0 96 0 - 9.3-13.8 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 9.7-15.5 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 2.7-4.2 4.1=100 HA GLU 67 - HG2 GLU 367 far 0 100 0 - 6.3-9.9 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.2-12.0 HA GLU 60 - HG2 GLU 367 far 0 97 0 - 8.3-11.4 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 = 0.95: * HA GLU 67 + HG3 GLU 67 OK 95 100 95 100 2.9-3.8 191=100, 3.0/2468=48, 190/1.8=43, 3.6/2476=37...(10) HA GLU 67 - HG3 GLU 367 far 0 100 0 - 5.8-8.5 HA GLU 60 - HG3 GLU 367 far 0 97 0 - 8.8-11.8 HA GLU 60 - HG3 GLU 67 far 0 97 0 - 9.5-12.5 Violated in 3 structures by 0.02 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 21 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 100 2.3-2.8 3.0=96, 3.0/2250=41, 135/3.0=37, ~2251=22...(13) HA2 GLY 57 - HB2 GLU 60 far 10 97 10 - 2.6-5.9 HA2 GLY 57 - HB2 GLU 360 far 2 97 3 - 2.6-8.9 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 3.9-8.1 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.2-8.0 HA GLU 67 - QB GLU 367 far 0 100 0 - 5.3-9.4 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 5.3-7.4 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 5.7-16.7 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 5.9-9.7 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 6.8-8.9 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 7.2-9.4 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.2-10.0 HA GLU 60 - QB GLU 367 far 0 97 0 - 8.4-11.6 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 8.8-14.5 HA GLU 67 - HB3 GLN 364 far 0 68 0 - 8.8-12.6 HA ALA 117 - HB3 GLN 364 far 0 34 0 - 8.9-21.3 HA2 GLY 57 - HB3 GLN 64 far 0 67 0 - 9.4-13.1 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 9.4-19.1 HA3 GLY 39 - QB GLU 367 far 0 100 0 - 9.6-13.3 HA LEU 86 - QB GLU 67 far 0 78 0 - 10.0-13.6 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 3.0-4.1 3.8=100 HB VAL 77 - HA GLU 381 far 2 60 3 - 3.7-12.7 HB2 MET 83 - HA GLU 381 lone 0 100 23 0 1.8-9.1 HB2 MET 83 - HA GLU 81 far 0 100 0 - 4.7-7.8 HG3 GLU 113 - HA GLU 381 far 0 100 0 - 6.5-15.5 HB VAL 77 - HA GLU 81 far 0 60 0 - 7.2-13.8 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 8.9-13.8 Violated in 2 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; 4.90 A increased from 4.13 A): 1 out of 6 assignments used, quality = 0.43: HB2 PHE 92 + HA LEU 89 OK 43 56 98 79 2.4-4.7 2.4/3192=30, 1158/6.9=29, 4.0/2935=29, 473/3.0=22...(8) HB2 PHE 92 - HA LEU 389 poor 18 56 33 - 1.8-7.6 HA CYS 69 - HA GLN 71 far 0 56 0 - 5.9-6.5 HA CYS 69 - HA GLN 371 far 0 56 0 - 6.7-9.5 HA CYS 69 - HA LEU 89 far 0 78 0 - 9.8-13.6 HD3 ARG 108 - HA LEU 89 far 0 62 0 - 9.9-17.0 Violated in 4 structures by 0.01 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 4 assignments used, quality = 0.97: * HA GLU 85 + HG3 GLU 85 OK 97 100 98 100 3.4-3.7 325=98, 3.0/3037=52, ~1085=36, ~3040=22...(7) HA GLU 85 - HG3 GLU 385 far 3 100 3 - 3.0-8.4 HA ALA 63 - HG3 GLU 85 far 0 63 0 - 8.8-15.1 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 9.4-13.8 Violated in 1 structures by 0.01 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 4.22 A increased from 3.55 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.7-4.2 4.0=100 HA GLU 85 - HG2 GLU 385 far 3 100 3 - 3.5-9.6 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 5.4-8.1 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 8.9-15.6 HA ALA 63 - HG2 GLU 85 far 0 63 0 - 9.2-15.5 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 9.7-13.8 Violated in 2 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 2 65 3 - 4.8-12.7 HD2 ARG 44 + HG2 GLN 391 far 0 65 0 - 6.5-15.1 HD3 PRO 97 + HG2 GLN 391 far 0 68 0 - 9.6-14.9 HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 9.8-15.9 Violated in 18 structures by 2.51 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 4 out of 11 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.8-3.7 3.9=100 HA PHE 92 + HG2 GLN 91 OK 61 76 93 87 2.5-5.1 6.6=42, 2394/8284=25, 380/2.5=24, 1407/1.8=21...(12) HA GLN 91 + HG2 GLN 391 OK 33 100 43 78 2.9-6.3 378/2.5=21, ~3211=19, 379=19, 1859/3.5=18...(10) HA PHE 92 + HG2 GLN 391 OK 21 76 43 66 2.3-7.4 2394/8284=26, 3229/8296=14, 5.4/379=9, 3243/4.9=9...(11) HA PRO 112 - HG2 GLN 91 far 0 97 0 - 5.2-10.4 HA GLN 59 - HG2 GLN 391 far 0 93 0 - 5.2-9.8 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 5.3-12.6 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 7.5-11.6 HA ARG 46 - HG2 GLN 391 far 0 97 0 - 8.1-16.1 HA GLN 105 - HG2 GLN 391 far 0 100 0 - 8.1-20.1 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 9.1-11.9 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 391 far 0 100 0 - 7.2-15.3 HB2 HIS 51 + HG3 GLN 91 far 0 100 0 - 8.8-14.0 Violated in 20 structures by 3.39 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 4 out of 11 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.5-4.0 3.9=100 HA PHE 92 + HG3 GLN 91 OK 54 76 83 86 2.9-6.3 6.6=41, 6.3/1155=25, 380/2.5=24, 1405/1.8=23...(9) HA GLN 91 + HG3 GLN 391 OK 27 100 35 78 1.4-6.8 2.5/3211=27, 378/2.5=21, 379/1.8=18, 1859/3.5=18...(9) HA PHE 92 + HG3 GLN 391 OK 20 76 40 67 2.7-7.9 3229/8294=18, 5.6/3211=15, 3243/4.9=9, 2394/3215=9...(14) HA GLN 59 - HG3 GLN 391 far 0 93 0 - 5.0-10.8 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 6.6-11.1 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 6.6-13.4 HA ARG 46 - HG3 GLN 391 far 0 97 0 - 7.5-15.4 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 7.6-10.7 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 8.0-12.7 HA GLN 105 - HG3 GLN 391 far 0 100 0 - 9.5-20.4 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 4 assignments used, quality = 0.00: HB3 CYS 49 + HA GLN 391 far 0 99 0 - 7.2-14.7 HB3 CYS 49 + HA GLN 91 far 0 99 0 - 8.0-13.1 HB3 HIS 51 + HA GLN 391 far 0 90 0 - 8.3-15.8 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 9.7-15.8 Violated in 20 structures by 2.30 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 7 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.6-3.4 3.4=100 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 4.3-8.7 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.6-6.1 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 5.1-10.1 HA PRO 98 - QG GLU 399 far 0 97 0 - 5.6-14.4 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.1-8.5 HA GLU 99 - QG GLU 399 far 0 100 0 - 7.3-12.6 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 4 assignments used, quality = 0.00: HB2 ASP 120 - HA GLN 401 lone 1 78 50 4 3.7-19.5 ~1457=2 QD ARG 48 - HA GLN 101 far 0 92 0 - 6.5-17.7 QD ARG 48 - HA GLN 401 far 0 92 0 - 7.5-20.0 HB2 ASP 120 - HA GLN 101 far 0 78 0 - 8.1-11.4 Violated in 13 structures by 1.87 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 25 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-2.3 3.3=100 QA GLY 121 - QG GLN 405 far 0 100 0 - 4.3-20.8 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.5-5.4 QA GLY 127 - QG GLN 405 far 0 99 0 - 5.5-26.8 HA GLN 91 - QG GLN 405 far 0 100 0 - 5.7-16.4 HB3 SER 111 - QG GLN 405 far 0 83 0 - 5.7-18.6 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 6.3-10.4 HA GLN 91 - QG GLN 105 far 0 100 0 - 6.8-13.0 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 7.0-21.5 HA PRO 112 - QG GLN 405 far 0 99 0 - 7.1-14.3 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 7.3-15.1 HA PHE 92 - QG GLN 405 far 0 85 0 - 7.6-14.2 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.9-10.8 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 7.9-11.0 HA PHE 92 - QG GLN 105 far 0 85 0 - 8.1-11.8 HA PRO 112 - QG GLN 105 far 0 99 0 - 8.1-11.2 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.6-13.5 HA PHE 92 - HG2 GLN 401 far 0 51 0 - 8.8-11.4 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 9.0-15.4 HA PRO 112 - HG2 GLN 401 far 0 66 0 - 9.4-17.3 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 9.5-15.0 HB3 SER 111 - QG GLN 105 far 0 83 0 - 9.6-12.7 HA GLN 105 - QG GLN 405 far 0 100 0 - 9.7-15.0 QA GLY 106 - QG GLN 405 far 0 78 0 - 9.7-16.8 QA GLY 121 - QG GLN 105 far 0 100 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-3.4 3.4=100 HA ARG 108 - QG GLN 107 far 0 96 0 - 4.3-6.5 HA LEU 122 - QG GLN 107 far 0 89 0 - 5.2-9.8 HB2 SER 111 - QG GLN 407 far 0 87 0 - 8.9-18.3 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.1-12.8 HA ARG 123 - QG GLN 107 far 0 100 0 - 9.2-12.8 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 15 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-3.1 492=99, 491/1.8=76, 2.9/1266=47, ~3851=39...(14) HA LEU 62 - HG2 GLU 413 far 2 89 3 - 3.7-10.8 HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 3.8-11.1 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 4.0-9.7 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 4.3-9.5 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 4.5-17.6 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 5.0-7.8 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 5.4-14.2 HA VAL 104 - HG2 GLU 413 far 0 100 0 - 6.0-20.9 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 9.0-13.5 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.1-11.8 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.2-14.0 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 9.2-15.3 HA LYS 80 - HG2 GLU 413 far 0 99 0 - 9.2-19.6 HA3 GLY 94 - HG2 GLU 413 far 0 97 0 - 9.3-17.7 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 13 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.1-3.7 491=100, 1429/1.8=77, 3.0/3851=72, 2.9/1267=49...(12) HA2 GLY 110 - HG3 GLU 413 far 12 81 15 - 3.2-17.2 HD3 PRO 112 - HG3 GLU 413 far 5 99 5 - 3.6-10.8 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 3.9-11.6 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 4.4-10.6 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 4.4-7.6 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 4.8-10.7 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 5.0-15.3 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 6.5-21.2 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 7.6-11.8 HD3 PRO 58 - HG3 GLU 413 far 0 89 0 - 8.5-15.7 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 8.6-13.8 HA LYS 80 - HG3 GLU 413 far 0 99 0 - 9.4-20.0 Violated in 0 structures by 0.00 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 23 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-2.8 3.0=100 HA LYS 80 - HB2 ARG 74 poor 18 72 25 - 1.6-4.6 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 4.0-17.6 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 4.8-12.6 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 4.9-21.3 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 5.7-12.8 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 5.7-10.6 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 5.8-11.0 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 5.8-9.7 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 6.2-6.6 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 6.4-11.7 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 6.8-14.9 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.8-7.5 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 7.5-16.7 HD3 PRO 112 - HB3 GLU 381 far 0 45 0 - 7.9-15.8 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 8.2-13.0 HA GLU 113 - HB3 GLU 381 far 0 47 0 - 8.6-17.4 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 8.6-15.1 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 8.7-12.0 HA ARG 66 - HB2 ARG 374 far 0 75 0 - 9.0-12.4 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.1-15.9 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.5-10.9 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 9.9-15.3 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 4 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.3-4.1 4.0=100 HA GLU 114 - HG2 GLU 414 far 0 100 0 - 6.4-13.5 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 7.3-20.1 HA GLU 85 - HG2 GLU 414 far 0 93 0 - 8.7-17.2 Violated in 1 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.97: * HA GLU 114 + HG3 GLU 114 OK 97 100 98 99 2.0-3.5 502=88, 3.0/3864=48, 504/1.8=47, 3.6/3865=29...(8) HD2 PRO 58 - QG GLU 354 far 0 99 0 - 3.8-10.5 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.7-10.7 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.5-8.1 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 5.7-19.2 HA LEU 96 - QG GLU 54 far 0 79 0 - 5.7-10.6 HA TYR 52 - QG GLU 354 far 0 92 0 - 5.9-9.6 HA LEU 96 - QG GLU 354 far 0 79 0 - 6.4-9.5 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 7.5-12.9 HA GLU 85 - HG3 GLU 414 far 0 93 0 - 7.8-17.8 Violated in 4 structures by 0.02 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 2.0-3.3 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 - 8.9-14.4 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 6 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 5.2-10.5 HB3 GLN 101 - HA GLU 425 far 0 92 0 - 7.4-28.0 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 8.5-14.2 HG LEU 118 - HA GLU 125 far 0 100 0 - 8.8-15.2 HB3 ARG 103 - HA GLU 425 far 0 85 0 - 9.1-25.8 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 6 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.8-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, ~1553=8 QB GLU 99 - HA GLU 125 far 0 95 0 - 7.8-15.4 HB2 GLN 101 - HA GLU 425 far 0 100 0 - 7.9-27.2 HG3 GLN 101 - HA GLU 425 far 0 99 0 - 9.4-26.9 QB GLU 99 - HA GLU 425 far 0 95 0 - 9.6-23.3 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 2.2-3.0 3.0=100 HA ASP 120 - HB2 GLN 401 lone 5 51 50 18 2.8-19.0 ~1414=18 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 5.0-10.9 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 7.1-10.8 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 7.2-11.4 HA GLU 125 - HB2 GLN 401 far 0 84 0 - 7.9-27.2 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 8.4-11.6 HA PRO 58 - HB2 GLU 425 far 0 81 0 - 8.7-22.9 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 5.8-10.1 HA PRO 58 - QG GLU 425 far 0 81 0 - 9.2-20.7 HA ASP 120 - QG GLU 425 far 0 68 0 - 9.8-21.6 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.2-2.4 3.0=100 HA THR 56 - HB3 GLU 353 far 4 83 5 - 2.1-9.3 HA GLU 53 - HB3 GLU 353 far 3 100 3 - 3.3-11.8 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 3.8-11.3 HA THR 56 - HB3 GLU 53 far 0 83 0 - 4.8-7.3 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 5.6-9.6 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 5.9-11.5 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 7.3-11.3 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 8.2-18.0 HA ALA 117 - HB3 GLU 353 far 0 99 0 - 9.0-19.6 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 12 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLU 67 - QB ARG 70 far 8 64 13 - 2.1-5.8 HA GLU 53 - HB2 GLU 353 far 3 100 3 - 2.3-10.8 HA THR 56 - HB2 GLU 353 far 0 83 0 - 3.5-8.7 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 3.5-10.7 HA THR 56 - HB2 GLU 53 far 0 83 0 - 3.7-6.4 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 4.9-8.2 HA GLU 67 - QB ARG 370 far 0 64 0 - 6.1-10.4 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 6.9-11.0 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 8.3-11.3 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 8.7-18.9 HA3 GLY 39 - QB ARG 370 far 0 62 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 10 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 GLU 53 - HA GLU 353 far 3 100 3 - 3.3-11.8 HB ILE 100 - HA ALA 417 far 0 70 0 - 5.3-18.1 HB ILE 100 - HA ALA 117 far 0 70 0 - 7.4-9.7 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 7.4-13.4 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 8.5-22.3 HB ILE 100 - HA GLU 353 far 0 73 0 - 8.7-14.6 HB3 GLU 53 - HA ALA 417 far 0 99 0 - 9.0-19.6 HB ILE 100 - HA GLU 53 far 0 73 0 - 9.4-14.8 HB2 ARG 108 - HA ALA 417 far 0 62 0 - 10.0-24.5 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 2.0-2.2 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 1.9-3.7 1530=83, 1521/3.0=82, 1497/1.8=74, ~1498=44...(7) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HB2 ASP 37 far 0 78 0 - 9.2-15.5 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.62: QG PRO 38 + HB3 ASP 37 OK 62 65 95 100 3.8-5.4 2.0/1476=99, 1498/1.8=97, ~1497=83, ~1475=81...(9) QB PRO 75 - HB3 ASP 37 far 2 90 3 - 5.3-13.6 HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-7.0 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 9.0-12.3 Violated in 4 structures by 0.03 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 0 95 0 - 7.0-10.0 HG3 GLU 76 + HB3 ASP 37 far 0 85 0 - 8.3-13.3 Violated in 20 structures by 4.28 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.47 A increased from 3.58 A): 1 out of 9 assignments used, quality = 0.86: HA ALA 117 + HB3 ASP 120 OK 86 97 90 98 3.0-4.8 1492/1.8=86, 3899=53, ~1490=47, 625/1494=40 HA GLU 60 - HB3 ASP 420 far 10 99 10 - 3.5-17.8 HA THR 56 - HB3 ASP 420 far 6 78 8 - 4.2-18.0 HA2 GLY 57 - HB3 ASP 120 far 6 76 8 - 4.3-12.7 HA2 GLY 57 - HB3 ASP 420 lone 0 76 33 1 1.4-13.5 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 5.7-15.4 HA THR 56 - HB3 ASP 120 far 0 78 0 - 7.2-16.7 HA GLU 53 - HB3 ASP 420 far 0 100 0 - 8.5-16.4 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 9.8-14.6 Violated in 3 structures by 0.06 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: HG2 PRO 58 + HB3 ASP 120 far 5 96 5 - 2.0-9.2 HG2 PRO 58 + HB3 ASP 420 far 5 96 5 - 3.8-10.7 HB VAL 119 + HB3 ASP 120 far 2 81 3 - 3.9-6.8 HB VAL 119 + HB3 ASP 420 far 0 81 0 - 4.5-15.5 QG GLU 54 + HB3 ASP 420 far 0 92 0 - 6.9-14.6 QG GLU 54 + HB3 ASP 120 far 0 92 0 - 8.1-13.6 HG3 GLU 113 + HB3 ASP 120 far 0 71 0 - 9.0-15.4 HG3 GLU 114 + HB3 ASP 120 far 0 81 0 - 9.9-12.8 Violated in 19 structures by 1.14 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 117 + HB3 ASP 120 far 7 100 8 - 3.5-5.8 HB2 LEU 96 + HB3 ASP 420 far 0 68 0 - 5.4-16.0 HB2 LEU 96 + HB3 ASP 120 far 0 68 0 - 8.9-11.9 QB ALA 117 + HB3 ASP 420 far 0 100 0 - 9.1-13.0 Violated in 20 structures by 0.80 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 2.5-4.6 1491/1.8=76, 806/1494=74, 1761/3.0=72, 6.7=34...(7) QG2 VAL 119 - HB3 ASP 420 far 0 96 0 - 5.0-11.6 Violated in 1 structures by 0.00 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 58 + HB2 ASP 120 far 7 99 8 - 3.7-10.1 HG2 PRO 58 + HB2 ASP 420 far 0 99 0 - 4.1-11.6 HB VAL 119 + HB2 ASP 120 far 0 90 0 - 4.8-6.6 HB VAL 119 + HB2 ASP 420 far 0 90 0 - 5.5-16.5 HG2 PRO 97 + HB2 ASP 120 far 0 57 0 - 7.0-13.3 QG GLU 54 + HB2 ASP 420 far 0 97 0 - 7.2-16.1 HG2 PRO 97 + HB2 ASP 420 far 0 57 0 - 7.4-16.7 HG3 GLU 113 + HB2 ASP 120 far 0 57 0 - 8.1-14.9 QG GLU 54 + HB2 ASP 120 far 0 97 0 - 8.6-14.9 HB2 GLN 64 + HB2 ASP 420 far 0 60 0 - 9.9-22.7 Violated in 20 structures by 1.47 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.95 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 117 + HB2 ASP 120 OK 87 100 88 100 3.9-5.1 2.1/3900=93, ~1485=64, ~3899=62, 1320/1495=53...(6) HB2 LEU 96 - HB2 ASP 420 far 0 68 0 - 5.8-17.5 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 8.9-13.1 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 9.4-12.4 Violated in 4 structures by 0.04 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 2.7-4.7 3957=85, 1488/1.8=83, 1761/3.0=76, 3981/1496=73...(9) QG2 VAL 119 - HB2 ASP 420 far 2 96 3 - 4.5-12.3 Violated in 4 structures by 0.07 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 4.11 A increased from 3.66 A): 1 out of 9 assignments used, quality = 0.90: HA ALA 117 + HB2 ASP 120 OK 90 97 93 100 2.7-4.5 3900=97, 1485/1.8=67, 2.1/1490=52, 625/1496=32 HA GLU 60 - HB2 ASP 420 far 2 99 3 - 3.4-18.6 HA2 GLY 57 - HB2 ASP 120 far 2 76 3 - 4.2-14.0 HA2 GLY 57 - HB2 ASP 420 lone 0 76 28 1 2.8-13.8 HA THR 56 - HB2 ASP 420 far 0 78 0 - 5.0-18.5 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 6.0-16.6 HA GLU 53 - HB2 ASP 420 far 0 100 0 - 8.1-17.8 HA THR 56 - HB2 ASP 120 far 0 78 0 - 8.1-17.8 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 9.9-15.0 Violated in 2 structures by 0.05 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.29 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 3.0-4.2 4.3=100 H VAL 104 - HB3 ASP 420 far 0 100 0 - 5.1-19.9 H GLY 128 - HB3 ASP 120 far 0 60 0 - 6.6-16.1 H VAL 104 - HB3 ASP 120 far 0 100 0 - 7.7-10.6 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.4-10.5 H GLY 128 - HB3 ASP 420 far 0 60 0 - 9.5-27.5 Violated in 0 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 3 assignments used, quality = 0.93: H ASP 120 + HB3 ASP 120 OK 93 99 98 97 2.2-3.2 804/1.8=73, 4.0=53, 597/4.3=32, 806/1488=24...(9) H ALA 55 - HB3 ASP 420 far 0 100 0 - 6.6-17.7 H ASP 120 - HB3 ASP 420 far 0 99 0 - 8.7-14.7 Violated in 1 structures by 0.01 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.91: H GLY 121 + HB2 ASP 120 OK 91 100 95 96 2.4-3.6 4.3=72, 597/1496=60, 1320/1490=24, 6.3/1491=19...(8) H VAL 104 - HB2 ASP 420 far 0 100 0 - 4.7-20.3 H GLY 128 - HB2 ASP 120 far 0 60 0 - 5.1-14.9 H VAL 104 - HB2 ASP 120 far 0 100 0 - 7.9-10.6 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 98 2.1-2.8 1494/1.8=73, 804=65, 597/1495=39, 625/3900=25...(9) H ALA 55 - HB2 ASP 420 far 0 100 0 - 6.4-18.2 H ASP 120 - HB2 ASP 420 far 0 96 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.0 1529=81, 1475/3.0=81, 1530/1.8=68, 2.0/1498=58...(7) Violated in 0 structures by 0.00 A. Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.62: QG PRO 38 + HB2 ASP 37 OK 62 65 95 100 3.5-4.4 2.0/1497=87, ~1476=61, ~1530=59, ~1475=58...(10) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-5.8 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 5.6-12.6 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 8.1-10.7 Violated in 3 structures by 0.03 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 2.9-3.5 1555=96, 1.8/1556=79, 1506/1.8=70, ~1557=47...(14) Violated in 1 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 1 out of 3 assignments used, quality = 0.81: HG2 PRO 40 + HA2 GLY 39 OK 81 96 85 100 4.4-5.2 2.3/1556=97, 2.3/1501=95, 1508/1.8=74, ~1557=71...(15) HB2 PRO 38 - HA2 GLY 39 far 0 96 0 - 5.6-5.9 HG3 GLU 76 - HA2 GLY 39 far 0 100 0 - 6.5-13.2 Violated in 4 structures by 0.07 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.92 A increased from 4.63 A): 1 out of 3 assignments used, quality = 0.99: HB3 PRO 38 + HA2 GLY 39 OK 99 100 100 100 4.2-4.8 5.4=76, ~2529=54, ~640=47, ~1534=40...(10) HB2 GLU 41 - HA2 GLY 39 far 0 68 0 - 5.1-7.1 QB PRO 75 - HA2 GLY 39 far 0 97 0 - 8.0-13.8 Violated in 2 structures by 0.00 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 2.7-4.7 1510/1.8=66, 646/3.0=63, 1526/5.7=41, 1517/5.4=39...(9) Violated in 2 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 2.4-2.8 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=47...(13) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 1.9-2.4 1554=98, 1501/1.8=74, 1.8/1557=74, ~1556=52...(12) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.6-4.7 2.9/1505=91, 2.9/1506=91, 2.2/1509=81, 2.2/1508=79...(12) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.1-8.5 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 8.1-17.4 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.9-10.9 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 3 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, 1502/1.8=78...(13) HB2 PRO 38 - HA3 GLY 39 far 0 100 0 - 6.0-6.4 HG3 GLU 76 - HA3 GLY 39 far 0 93 0 - 6.2-11.7 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 4 assignments used, quality = 0.60: HG3 PRO 40 + HA3 GLY 39 OK 60 60 100 100 4.5-4.6 2.3/1505=94, 2.3/1506=94, 1.8/1508=77, ~1556=74...(13) HB3 PRO 38 - HA3 GLY 39 far 7 100 8 - 4.8-5.3 HB2 GLU 41 - HA3 GLY 39 far 0 57 0 - 5.5-7.1 QB PRO 75 - HA3 GLY 39 far 0 99 0 - 7.1-12.7 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, 1526/5.7=51, 1517/5.4=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 4.8-5.2 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 2.2/1502=84...(14) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.3-8.9 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 8.8-17.6 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.2-10.8 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 2.3-2.7 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 1 assignment used, quality = 0.99: H GLY 39 + HA2 GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 42 + HB2 PRO 38 OK 95 99 100 96 2.5-4.1 1526/2.2=79, 646/3.9=49, 1504/5.4=34, 1510/5.4=31 Violated in 0 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 5.1-8.5 Violated in 20 structures by 7.24 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 1 out of 12 assignments used, quality = 0.97: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 - HB2 PRO 112 poor 17 87 20 - 2.2-6.0 HA LEU 89 - HB2 PRO 412 far 15 87 18 - 2.5-6.5 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 4.8-13.0 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.1-9.8 HA GLN 59 - HB2 PRO 112 far 0 70 0 - 5.6-8.6 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 6.5-11.0 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 6.8-9.0 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 7.1-9.4 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 7.1-11.8 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.9-11.4 HA GLN 82 - HB2 PRO 412 far 0 75 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-2.2 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 3.9-4.1 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 8 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA CYS 49 - HG LEU 368 far 0 98 0 - 7.3-13.1 HA CYS 49 - HG LEU 68 far 0 98 0 - 8.4-11.0 HA ALA 95 - HG LEU 68 far 0 66 0 - 9.2-16.9 HA PRO 38 - HG LEU 68 far 0 99 0 - 9.3-12.8 HA ALA 95 - HG LEU 368 far 0 66 0 - 9.3-15.1 HA LEU 87 - HG LEU 68 far 0 61 0 - 9.4-12.5 HA LEU 87 - HG LEU 368 far 0 61 0 - 9.5-12.4 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 4 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 - 3.8-6.8 HA LEU 65 - HG LEU 368 far 0 90 0 - 6.7-11.9 QD PRO 38 - HG LEU 68 far 0 99 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 1 out of 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 12 97 13 - 2.0-5.6 HG3 GLU 67 - HG LEU 368 far 0 97 0 - 3.9-10.1 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 5.0-9.6 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.1-14.0 HB2 GLN 64 - HG LEU 368 far 0 79 0 - 7.4-11.5 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.6-8.0 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 7.6-11.2 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 8.0-12.0 HG3 GLU 67 - QG PRO 338 far 0 99 0 - 8.3-14.6 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.11 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.79: QB ALA 42 + QG PRO 38 OK 79 100 90 88 2.4-4.3 1517/2.2=62, 646/2529=36, 1504/5.7=28, 1510/5.7=25 QB ALA 42 - HG LEU 68 far 0 99 0 - 5.5-7.6 QB ALA 42 - HG LEU 368 far 0 99 0 - 9.2-13.8 Violated in 1 structures by 0.01 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 368 far 6 74 8 - 2.0-8.4 HB2 ARG 44 - HG LEU 68 far 6 74 8 - 3.0-8.5 HB3 LEU 68 - HG LEU 368 far 0 96 0 - 5.1-12.8 QB ALA 63 - HG LEU 368 far 0 71 0 - 5.6-8.8 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 7.0-11.9 QB ALA 63 - HG LEU 68 far 0 71 0 - 7.2-11.0 HG3 ARG 70 - QG PRO 38 far 0 100 0 - 7.8-12.9 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.0-10.6 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.5-11.6 HG3 ARG 70 - QG PRO 338 far 0 100 0 - 9.6-12.9 HG3 ARG 70 - HG LEU 368 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 1 out of 15 assignments used, quality = 0.22: QB ALA 43 + HG LEU 68 OK 22 99 28 81 2.9-5.3 1633/2.1=56, ~1582=30, 2.1/803=12, ~809=11...(7) QB ALA 43 - QG PRO 38 far 17 100 18 - 2.7-6.2 QG ARG 48 - HG LEU 368 far 10 98 10 - 3.1-6.6 HG LEU 45 - HG LEU 68 far 0 99 0 - 4.3-10.6 QG ARG 66 - HG LEU 368 far 0 79 0 - 5.5-9.2 QG ARG 66 - HG LEU 68 far 0 79 0 - 5.9-9.8 QB ALA 43 - HG LEU 368 far 0 99 0 - 6.0-11.1 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.0-10.5 HG LEU 45 - QG PRO 38 far 0 100 0 - 6.8-10.0 HG LEU 45 - HG LEU 368 far 0 99 0 - 7.2-14.9 QB ALA 95 - HG LEU 68 far 0 99 0 - 7.3-12.5 QG ARG 74 - QG PRO 38 far 0 68 0 - 7.5-13.8 QB ALA 95 - HG LEU 368 far 0 99 0 - 8.2-11.1 QG ARG 48 - QG PRO 38 far 0 99 0 - 9.1-14.7 Violated in 18 structures by 1.88 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 2.0-3.0 1497=100, 3.0/1475=88, 1.8/1476=78, 1498/2.0=67...(7) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.5-10.0 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 2 assignments used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.7 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=48...(7) HD3 ARG 44 - QD PRO 38 far 0 89 0 - 8.6-13.6 Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 8.3-12.0 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.4-8.7 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HG LEU 68 - QD PRO 38 far 0 99 0 - 7.9-12.3 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HA3 GLY 39 OK 99 99 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-2.7 5.0=85, 2529/2.0=74, 643/1476=49, 642/4.4=48...(8) H CYS 69 - QD PRO 38 far 0 99 0 - 9.7-13.5 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 11 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 6 60 10 - 2.4-6.3 QB GLN 71 - QB PRO 40 far 0 60 0 - 4.2-8.0 QB GLU 67 - QB PRO 340 far 0 97 0 - 5.5-8.9 QG GLU 90 - QB PRO 340 far 0 63 0 - 6.3-14.3 QB PRO 75 - QB PRO 40 far 0 76 0 - 6.5-11.1 QB PRO 75 - QB PRO 340 far 0 76 0 - 7.3-11.7 HG3 PRO 40 - QB PRO 340 far 0 100 0 - 8.4-15.5 QG GLU 90 - QB PRO 40 far 0 63 0 - 8.5-15.2 QB GLU 85 - QB PRO 40 far 0 97 0 - 9.2-14.4 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 1 out of 10 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 2 81 3 - 2.0-9.2 HB3 ASP 120 - HG2 PRO 358 far 0 81 0 - 3.8-10.7 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 3.9-8.4 HB3 TRP 72 - HG2 PRO 340 far 0 73 0 - 7.6-13.3 HG2 GLN 64 - HG2 PRO 358 far 0 93 0 - 8.5-14.8 HA ARG 44 - HG2 PRO 340 far 0 99 0 - 8.5-14.9 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 8.6-10.1 QB PRO 40 - HG2 PRO 340 far 0 100 0 - 8.8-15.8 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 4.5-8.3 HB3 ASP 120 - HG3 PRO 398 far 0 49 0 - 5.2-23.7 HB3 TRP 72 - HG3 PRO 340 far 0 73 0 - 7.5-13.4 QB PRO 40 - HG3 PRO 340 far 0 100 0 - 8.4-15.5 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 9.6-11.1 HA ARG 44 - HG3 PRO 340 far 0 99 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 1 out of 15 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 0 95 0 - 3.0-11.0 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 4.3-12.7 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 4.3-13.2 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 4.3-19.7 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 4.9-15.6 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.7-7.9 HG3 GLU 85 - HG3 PRO 40 far 0 96 0 - 7.8-17.2 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 8.5-16.5 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 9.5-15.9 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 9.6-14.6 HG2 PRO 58 - HG3 PRO 98 far 0 63 0 - 9.6-19.0 HG3 GLU 67 - HG3 PRO 340 far 0 89 0 - 9.9-12.6 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 9.9-26.1 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 10.0-10.5 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 - 8.8-15.3 HD3 PRO 126 - HG2 PRO 358 far 0 64 0 - 9.3-22.6 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 7 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HA GLU 54 - HG2 PRO 358 far 0 83 0 - 5.2-12.0 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.9-11.5 HD3 PRO 98 - HG2 PRO 58 far 0 90 0 - 7.4-17.0 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 7.5-13.8 HD2 PRO 126 - HG2 PRO 358 far 0 61 0 - 9.0-23.0 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 9.8-21.4 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 8 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 98 far 0 51 0 - 5.7-15.4 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 6.8-14.8 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 8.2-25.9 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 9.5-27.0 HD3 PRO 98 - HG3 PRO 398 far 0 57 0 - 9.5-12.1 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 9.9-31.4 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 4 assignments used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 4.0-4.0 3.8=100 HA HIS 51 - HG3 PRO 398 far 0 44 0 - 7.3-14.8 HA HIS 51 - HG3 PRO 98 far 0 44 0 - 8.4-14.1 HA PRO 40 - HG3 PRO 340 far 0 99 0 - 8.9-17.7 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 4 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 358 far 0 61 0 - 7.3-14.2 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 8.7-12.2 HA PRO 40 - HG2 PRO 340 far 0 100 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 5.50 A increased from 4.60 A): 1 out of 4 assignments used, quality = 0.40: HB2 ASP 37 + HD3 PRO 40 OK 40 76 58 91 5.0-5.8 642/1559=59, 7.8/1501=35, 7.8/1554=34, 1498/6.8=32 HB3 TRP 72 - HD3 PRO 40 far 10 99 10 - 4.9-7.9 HD3 ARG 78 - HD3 PRO 40 far 0 100 0 - 6.2-15.8 HB3 TRP 72 - HD3 PRO 340 far 0 99 0 - 9.4-15.3 Violated in 15 structures by 0.13 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 5 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 0 95 0 - 4.4-10.5 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 7.6-8.4 HG3 GLU 76 - HD3 PRO 340 far 0 95 0 - 9.2-18.3 HG3 GLU 85 - HD3 PRO 40 far 0 96 0 - 9.3-19.0 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 6 assignments used, quality = 0.00: HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 4.7-8.7 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 5.0-8.5 QB TYR 52 + HD3 PRO 398 far 0 87 0 - 5.9-8.3 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.9-6.5 HD3 ARG 78 + HD2 PRO 40 far 0 100 0 - 6.5-15.2 HB3 TRP 72 + HD2 PRO 340 far 0 99 0 - 9.8-15.5 Violated in 20 structures by 0.93 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 19 assignments used, quality = 0.95: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 - HD2 PRO 126 poor 14 48 43 70 1.9-4.8 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 HB VAL 119 - HD3 PRO 398 far 5 93 5 - 2.9-18.2 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 3.6-14.1 QG GLU 54 - HD3 PRO 398 far 0 85 0 - 4.1-11.6 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 4.6-12.4 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 5.0-11.9 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.4-6.1 HG2 PRO 58 - HD3 PRO 98 far 0 80 0 - 7.4-17.0 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 7.5-13.8 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.0-8.3 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 8.4-13.0 HG3 GLU 85 - HD2 PRO 40 far 0 81 0 - 8.5-18.0 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 8.9-15.5 HG2 PRO 58 - HD2 PRO 426 far 0 58 0 - 9.0-23.0 QB GLN 107 - HD2 PRO 426 far 0 58 0 - 9.5-26.4 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 9.7-24.8 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 9.7-16.5 QG GLU 54 - HD2 PRO 426 far 0 63 0 - 9.7-23.3 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.4 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(12) HA GLU 76 - HD3 PRO 40 far 0 81 0 - 7.3-12.5 HA LEU 86 - HD3 PRO 40 far 0 73 0 - 8.5-18.1 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 4 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 2.9-3.5 1501=100, 1556/1.8=80, 1.8/1554=72, ~1557=48...(14) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 6.7-8.5 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 7.6-9.6 HA LEU 68 - HD3 PRO 40 far 0 100 0 - 9.0-12.7 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 1 out of 11 assignments used, quality = 1.00: HA2 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.3-2.9 3.7=65, 1.8/1557=63, 1501/1.8=62, ~1506=39...(14) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.0-6.8 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 6.2-12.0 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.4-8.3 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 7.5-9.3 HD2 PRO 58 - HD3 PRO 98 far 0 66 0 - 7.6-16.6 HD2 PRO 58 - HD2 PRO 426 far 0 46 0 - 7.7-23.1 HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 8.7-12.4 HA ALA 43 - HD2 PRO 340 far 0 85 0 - 9.3-17.5 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 9.5-12.5 HA GLU 114 - HD2 PRO 126 far 0 54 0 - 10.0-20.0 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 14 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.4-2.8 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(13) HA GLU 53 - HD3 PRO 98 far 0 87 0 - 3.7-11.3 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 4.3-10.7 HA ALA 117 - HD2 PRO 126 far 0 50 0 - 5.1-15.6 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 5.8-14.5 HA2 GLY 57 - HD2 PRO 426 far 0 71 0 - 5.9-24.1 HA LEU 86 - HD2 PRO 40 far 0 63 0 - 7.2-16.8 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 7.2-17.7 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 7.6-14.2 HA ALA 117 - HD3 PRO 398 far 0 71 0 - 7.6-23.4 HA GLU 60 - HD2 PRO 426 far 0 75 0 - 7.7-29.9 HA2 GLY 57 - HD3 PRO 398 far 0 93 0 - 8.9-11.8 HA LEU 118 - HD3 PRO 398 far 0 63 0 - 8.9-24.4 HA GLU 53 - HD2 PRO 426 far 0 64 0 - 9.4-25.6 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.7-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(12) H LEU 73 - HD3 PRO 40 far 0 93 0 - 6.2-9.7 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 4.3-4.7 4.8=92, 3.0/1501=85, 3.0/1554=84, ~1556=61...(17) Violated in 4 structures by 0.01 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.8 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H GLY 121 - HD2 PRO 126 far 3 68 5 - 4.8-12.3 H ARG 124 - HD2 PRO 126 far 1 48 3 - 4.0-7.3 H LEU 73 - HD2 PRO 40 far 0 93 0 - 6.0-10.3 H VAL 104 - HD3 PRO 398 far 0 91 0 - 6.1-20.4 H GLY 121 - HD3 PRO 398 far 0 91 0 - 6.6-22.9 H VAL 104 - HD2 PRO 426 far 0 68 0 - 7.3-27.3 H ARG 124 - HD3 PRO 398 far 0 68 0 - 7.9-24.3 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.4-11.1 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 4.6-5.0 4.8=100 H GLN 105 - HD2 PRO 426 far 0 72 0 - 6.8-28.7 H GLU 60 - HD2 PRO 426 far 0 72 0 - 8.1-27.4 H GLN 105 - HD3 PRO 398 far 0 94 0 - 8.8-20.8 H GLN 105 - HD3 PRO 98 far 0 94 0 - 9.6-12.1 Violated in 3 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 3.5-4.1 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H LEU 73 - HG3 PRO 40 far 0 83 0 - 4.8-8.5 H VAL 104 - HG3 PRO 398 far 0 66 0 - 6.4-21.7 H GLY 121 - HG3 PRO 398 far 0 66 0 - 6.4-24.5 H LEU 73 - HG3 PRO 340 far 0 83 0 - 9.3-14.1 H ARG 70 - HG3 PRO 40 far 0 97 0 - 9.5-11.4 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 4 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 398 far 0 58 0 - 5.6-17.2 H GLN 101 + HG3 PRO 98 far 0 58 0 - 6.2-7.3 H SER 79 + HG3 PRO 40 far 0 57 0 - 7.2-13.8 H GLY 127 + HG3 PRO 398 far 0 47 0 - 9.5-31.0 Violated in 20 structures by 2.20 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 + HG2 PRO 58 far 0 92 0 - 7.9-12.4 HE22 GLN 64 + HG2 PRO 358 far 0 92 0 - 8.2-14.8 Violated in 20 structures by 6.02 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 1.8-2.6 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H LEU 73 - HG2 PRO 40 far 3 68 5 - 4.1-8.7 H GLY 121 - HG2 PRO 58 far 0 99 0 - 5.4-11.9 H VAL 104 - HG2 PRO 358 far 0 99 0 - 5.8-13.4 H ALA 115 - HG2 PRO 358 far 0 83 0 - 6.0-12.5 H GLY 121 - HG2 PRO 358 far 0 99 0 - 6.1-13.2 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.3-11.5 H VAL 104 - HG2 PRO 58 far 0 99 0 - 7.9-13.3 H ARG 70 - HG2 PRO 40 far 0 100 0 - 8.6-10.5 H LEU 73 - HG2 PRO 340 far 0 68 0 - 9.6-14.4 H ARG 70 - HG2 PRO 340 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.90 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.58: HD1 TRP 72 + QB PRO 40 OK 58 99 93 63 2.5-5.0 52/5.1=48, 2.6/251=10, 220=10, 3.9/230=8 HD1 TRP 72 - QB PRO 340 far 0 99 0 - 6.2-12.4 H LEU 86 - QB PRO 40 far 0 99 0 - 6.8-13.0 HZ PHE 47 - QB PRO 40 far 0 100 0 - 8.8-12.6 Violated in 1 structures by 0.01 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 4 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 2.7-3.4 3.6=100 H ARG 70 - QB PRO 40 far 0 100 0 - 6.8-8.8 H ARG 70 - QB PRO 340 far 0 100 0 - 7.3-9.4 H GLU 41 - QB PRO 340 far 0 100 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 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 5 97 5 - 2.6-12.6 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 6.2-10.3 HG LEU 87 - HG3 GLU 41 far 0 95 0 - 6.7-13.2 QE MET 83 - HG3 GLU 41 far 0 78 0 - 8.8-13.2 HG LEU 86 - HG3 GLU 341 far 0 97 0 - 9.1-19.3 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 3 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 HA LEU 87 - HG3 GLU 41 far 0 60 0 - 4.5-11.2 HA LEU 87 - HG3 GLU 341 far 0 60 0 - 9.6-15.4 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 3.5-3.8 4.0=100 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 5.3-11.7 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.78 A increased from 4.03 A): 2 out of 2 assignments used, quality = 0.97: H ARG 46 + HA ALA 43 OK 87 100 90 97 3.5-5.3 127/3.6=56, 668/1582=43, 663/5.4=39, 126/6.7=34...(8) H ARG 46 + HA ALA 42 OK 80 95 85 99 2.4-4.6 665/1583=78, 669/1948=63, 126/680=52, 127/6.8=28...(7) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 2 out of 10 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 2.7-2.9 3.0=100 H ALA 43 - HA ALA 42 far 0 83 0 - 3.3-3.6 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 4.5-7.0 HE21 GLN 71 - HA ALA 343 far 0 97 0 - 4.8-11.4 H ALA 42 - HA ALA 43 far 0 100 0 - 5.0-5.5 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 6.9-11.4 H ALA 42 - HA ALA 343 far 0 100 0 - 8.8-17.3 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.0-11.6 H ALA 43 - HA ALA 343 far 0 90 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 3 assignments used, quality = 0.80: H LEU 45 + HA ALA 42 OK 69 79 90 97 3.2-4.5 680=61, 685/1583=54, 4.4/1948=51, 130/5.4=25...(9) H LEU 45 + HA ALA 43 OK 35 87 45 88 3.5-5.1 124/3.6=51, 680=26, 686/2.1=24, 126/1576=22...(9) H LEU 45 - HA ALA 343 far 0 87 0 - 8.3-15.4 Violated in 2 structures by 0.01 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.73: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 - HA ALA 42 poor 13 66 20 - 4.0-5.2 H ARG 44 - HA ALA 343 far 0 73 0 - 8.0-14.3 Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.53 A increased from 4.26 A): 2 out of 5 assignments used, quality = 0.92: QD ARG 46 + HA ALA 42 OK 76 92 90 92 2.0-4.7 1797/2.1=52, 694/3.6=45, 682/680=30, 661/1576=21...(7) QD ARG 46 + HA ALA 43 OK 68 84 88 92 2.0-4.8 694/3.0=49, 2483/1582=44, 1797/4.5=33, 712/3.6=25...(6) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 7.1-10.2 HA LEU 73 - HA ALA 42 far 0 100 0 - 8.4-12.1 HA LEU 73 - HA ALA 43 far 0 95 0 - 8.8-11.5 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 = 0.94: QD1 LEU 45 + HA ALA 42 OK 94 94 100 100 1.8-2.9 1948=98, 3.1/1583=52, 1951/2.9=38, 688/680=25...(6) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 4.1-6.7 QD1 LEU 45 - HA ALA 343 far 0 99 0 - 8.1-16.0 Violated in 0 structures by 0.00 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 5.10 A increased from 4.29 A): 1 out of 10 assignments used, quality = 0.85: QD2 LEU 68 + HA ALA 43 OK 85 100 85 100 1.7-4.6 2504/2.1=99, ~1528=70, 2483/1580=30, 668/1576=27...(9) QD2 LEU 68 - HA ALA 42 far 2 95 3 - 5.0-8.0 QD2 LEU 68 - HA ALA 343 far 0 100 0 - 5.7-11.6 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 6.2-11.8 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 8.1-11.2 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 8.1-11.3 QD2 LEU 87 - HA ALA 42 far 0 53 0 - 8.9-11.5 QD2 LEU 87 - HA ALA 342 far 0 53 0 - 9.3-11.9 Violated in 7 structures by 0.22 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 12 assignments used, quality = 0.75: HB2 LEU 45 + HA ALA 42 OK 75 95 95 84 1.8-3.8 3.1/1948=59, 685/680=34, ~1951=19, 665/1576=17...(6) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.3-6.3 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.4-8.0 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.6-9.5 QB ARG 48 - HA ALA 343 far 0 78 0 - 7.2-12.2 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 8.4-11.6 HB2 LEU 45 - HA ALA 343 far 0 100 0 - 8.9-17.0 QB ARG 48 - HA ALA 342 far 0 71 0 - 9.0-15.1 QD LYS 80 - HA ALA 43 far 0 85 0 - 9.6-14.6 QB LEU 84 - HA ALA 43 far 0 100 0 - 9.8-12.6 Violated in 1 structures by 0.01 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 46 + HA ALA 43 far 17 99 18 - 2.4-5.3 QB ARG 46 + HA ALA 42 far 5 93 5 - 2.9-6.1 HB2 LEU 65 + HA ALA 43 far 0 93 0 - 9.2-14.3 QB ARG 46 + HA ALA 342 far 0 93 0 - 9.5-17.6 Violated in 15 structures by 0.40 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 9 assignments used, quality = 0.47: HG2 GLU 41 + HA ALA 42 OK 47 66 100 71 3.1-4.7 ~701=41, 7.1=32, 734/6.2=26 HB2 PRO 38 - HA ALA 43 far 2 71 3 - 4.6-8.3 HB2 PRO 38 - HA ALA 42 far 2 63 3 - 4.1-7.1 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 6.7-8.0 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.0-7.7 HG2 PRO 40 - HA ALA 343 far 0 71 0 - 7.2-15.3 HG2 GLU 41 - HA ALA 343 far 0 73 0 - 7.7-17.0 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 7.9-9.3 HG3 GLU 76 - HA ALA 43 far 0 99 0 - 9.8-14.4 Violated in 1 structures by 0.00 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.53 A increased from 4.27 A): 1 out of 10 assignments used, quality = 1.00: QQG VAL 104 + HA ALA 102 OK 100 100 100 100 3.4-4.4 1211/2.9=67, 1219/1594=64, 4.7/1587=56, 3583/3.6=56...(17) QD1 LEU 122 - HA ALA 102 far 2 100 3 - 4.5-6.9 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 6.0-9.0 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 6.1-8.6 QQG VAL 104 - HA ALA 402 far 0 100 0 - 6.4-13.2 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.9-7.9 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 7.3-19.2 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 7.5-21.1 QG2 ILE 100 - HA ALA 402 far 0 65 0 - 7.6-16.4 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 8.1-15.0 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 10 assignments used, quality = 0.79: QB GLN 105 + HA ALA 102 OK 79 99 93 86 1.8-3.3 1216/1594=40, 4.7/1586=25, 4.0/1591=24, 4.0/522=24...(7) QG PRO 126 - HA ALA 402 far 0 81 0 - 3.8-29.2 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 6.7-10.4 QB GLU 114 - HA ALA 402 far 0 71 0 - 7.2-21.5 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 7.9-12.2 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.0-9.5 HB3 PRO 58 - HA ALA 402 far 0 93 0 - 8.9-14.7 HG3 PRO 98 - HA ALA 402 far 0 95 0 - 9.4-20.4 QB GLN 59 - HA ALA 402 far 0 81 0 - 9.7-17.8 HG2 PRO 109 - HA ALA 402 far 0 89 0 - 9.9-21.0 Violated in 3 structures by 0.06 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 101 + HA ALA 102 far 12 100 13 - 2.8-6.7 QG GLN 105 + HA ALA 102 far 8 76 10 - 3.4-5.2 HB2 PRO 98 + HA ALA 102 far 0 78 0 - 4.6-8.3 HB2 PRO 58 + HA ALA 402 far 0 90 0 - 9.2-15.7 HG2 GLU 114 + HA ALA 402 far 0 95 0 - 9.9-25.8 Violated in 18 structures by 0.66 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 - 7.2-11.1 Violated in 20 structures by 5.81 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 5.18 A increased from 4.87 A): 1 out of 1 assignment used, quality = 0.89: HE21 GLN 105 + HA ALA 102 OK 89 99 90 100 3.8-5.3 496=90, 4.0/1587=81, 1.7/497=73, 6.5/1594=40...(6) Violated in 4 structures by 0.04 A. Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.1-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.2-7.6 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 - 3.7-5.2 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 = 0.92: H GLN 105 + HA ALA 102 OK 92 100 93 100 3.0-4.4 513=98, 1216/1587=77, 1219/1586=55, 495/3.6=47...(11) Violated in 4 structures by 0.05 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 5.06 A increased from 4.50 A): 2 out of 3 assignments used, quality = 0.93: QD2 LEU 62 + QB ALA 61 OK 85 100 85 100 2.3-4.8 8215/8145=89, 8216/8146=84, 6.0=60, 4.4/882=59...(21) QD2 LEU 62 + QB ALA 361 OK 52 100 53 100 2.9-6.1 3.1/1600=65, 8209=44, 8214/6.7=39, 2.1/2282=36...(27) HB3 ARG 44 - QB ALA 61 far 0 97 0 - 9.2-11.5 Violated in 2 structures by 0.01 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 5.50 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.85: QD1 LEU 62 + QB ALA 61 OK 74 87 85 100 3.2-5.6 6.0=77, 4.4/882=66, 3.9/1603=57, 2.1/1595=54...(16) QD1 LEU 62 + QB ALA 361 OK 43 87 50 100 1.4-5.9 3.1/1600=70, 2.1/8209=44, 2.1/2282=40, 842/1672=32...(23) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 1.3-3.3 2.1/1599=78, 281/277=68, 2402/8145=65, 2.1/1598=63...(17) QD2 LEU 65 + QB ALA 361 OK 61 96 75 85 2.7-5.2 2409/1166=28, 2.1/1598=28, 2374/5.9=19, 2374/8209=14...(16) HG2 ARG 44 - QB ALA 61 far 0 87 0 - 7.3-12.8 HG2 ARG 44 - QB ALA 361 far 0 87 0 - 8.8-13.5 Violated in 0 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.94: QD1 LEU 65 + QB ALA 61 OK 90 100 93 97 1.5-4.1 2.1/1599=54, 8289/8145=48, 3.1/8142=39, 2.1/1597=31...(13) QD1 LEU 65 + QB ALA 361 OK 40 100 50 80 2.7-5.0 2401/1166=25, 2.1/1597=20, 8289/144=13, 887/3.6=13...(15) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 4.5-9.7 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 4.6-9.7 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 8.2-9.9 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 8.5-10.8 QD2 LEU 45 - QB ALA 361 far 0 78 0 - 9.5-12.0 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.48 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.70: HG LEU 65 + QB ALA 61 OK 70 83 90 94 1.3-5.0 2.1/1598=60, 3.0/8142=56, 2.1/1597=43, 2380/4.9=17...(8) HG LEU 65 - QB ALA 361 poor 19 83 23 - 3.6-6.8 QG2 VAL 119 - QB ALA 361 far 0 93 0 - 5.9-8.6 QG2 VAL 119 - QB ALA 61 far 0 93 0 - 6.5-9.6 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 6.7-9.4 QD2 LEU 68 - QB ALA 361 far 0 60 0 - 8.1-10.8 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 8.2-9.7 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 8.5-10.4 Violated in 1 structures by 0.03 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.21: HB3 LEU 62 + QB ALA 361 OK 21 89 35 68 1.2-6.5 3.1/8209=23, 3.0/2282=16, 3.1/2274=16, 3.0/1603=11...(10) HG3 GLN 91 - QB ALA 361 poor 8 87 30 30 1.9-7.0 5.4/1166=23, 3216/1597=4, 3215/1598=3, 3.9/1604=2 QG2 THR 56 - QB ALA 361 far 7 93 8 - 3.1-7.0 QG2 THR 56 - QB ALA 61 far 5 93 5 - 3.1-6.2 HG3 GLN 91 - QB ALA 61 far 2 87 3 - 3.4-7.0 HB3 LEU 62 - QB ALA 61 far 0 89 0 - 3.9-5.5 Violated in 6 structures by 0.58 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 - 5.9-9.2 QB ALA 115 + QB ALA 361 far 0 87 0 - 6.2-9.0 QB ALA 55 + QB ALA 361 far 0 97 0 - 7.3-11.1 QB ALA 55 + QB ALA 61 far 0 97 0 - 7.9-10.0 QB ALA 102 + QB ALA 361 far 0 76 0 - 9.7-13.3 Violated in 20 structures by 2.77 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 5.15 A increased from 4.85 A): 1 out of 4 assignments used, quality = 0.51: QB TYR 52 + QB ALA 61 OK 51 68 85 88 3.0-5.0 262/266=77, 7.5/277=30, 2059/3310=23, 2059/3310=4 QB TYR 52 - QB ALA 361 poor 5 68 33 23 3.1-5.8 2059/3310=10, 2059/3310=9, 2065/266=5 HA ARG 44 - QB ALA 61 far 0 71 0 - 7.9-10.7 HA ARG 44 - QB ALA 361 far 0 71 0 - 9.3-12.0 Violated in 0 structures by 0.00 A. Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 2 out of 16 assignments used, quality = 0.85: HA LEU 62 + QB ALA 61 OK 80 81 100 99 3.5-3.8 4.9=66, 3.0/882=64, ~177=37, ~173=36...(16) HA LEU 62 + QB ALA 361 OK 27 81 38 91 2.3-6.0 3.0/1600=56, 3.9/8209=26, 3.0/882=20, 4.3/2282=19...(15) HA3 GLY 94 - QB ALA 361 poor 19 93 20 - 3.6-7.4 HD3 PRO 58 - QB ALA 361 far 0 95 0 - 5.3-8.2 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 5.3-8.7 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.6-7.9 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 5.7-8.2 HA GLU 113 - QB ALA 361 far 0 100 0 - 5.8-11.4 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 5.9-8.3 HA ARG 66 - QB ALA 61 far 0 100 0 - 6.7-8.3 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.9-10.7 HA ARG 66 - QB ALA 361 far 0 100 0 - 7.2-9.3 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 8.6-10.7 HA GLU 54 - QB ALA 61 far 0 60 0 - 8.8-10.9 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 8.8-11.8 HA GLU 54 - QB ALA 361 far 0 60 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.97 A increased from 4.42 A): 4 out of 12 assignments used, quality = 0.96: HA GLN 59 + QB ALA 61 OK 83 96 88 99 3.3-4.7 2215/3.6=52, 3.6/1671=42, 7.3=32, 1874/5.6=31...(19) HA GLN 59 + QB ALA 361 OK 45 96 48 100 1.4-5.6 2.9/1672=78, 83/277=69, 84/266=65, 1873/1600=31...(25) HA PHE 92 + QB ALA 61 OK 40 71 78 73 2.3-5.7 3.7/144=19, 3239/8145=18, 2394/1598=18, 2289/6.0=11...(13) HA PHE 92 + QB ALA 361 OK 32 71 48 96 1.2-5.1 3.0/1166=78, 3240/277=46, 3.7/144=17, 3232/3310=15...(14) HA GLN 91 - QB ALA 361 poor 20 100 25 78 4.2-7.0 3.6/1166=70, 3.9/1600=21, 6.7/144=8 HA GLN 91 - QB ALA 61 far 0 100 0 - 5.9-8.3 HA PRO 112 - QB ALA 61 far 0 96 0 - 6.3-9.0 HA PRO 112 - QB ALA 361 far 0 96 0 - 6.7-10.3 HA ARG 46 - QB ALA 61 far 0 95 0 - 8.3-11.1 HA ARG 46 - QB ALA 361 far 0 95 0 - 9.1-12.3 QA GLY 127 - QB ALA 361 far 0 100 0 - 9.5-22.8 HA GLN 105 - QB ALA 361 far 0 99 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 58 + QB ALA 61 far 17 100 18 - 2.7-4.9 HA PRO 58 + QB ALA 361 far 2 100 3 - 2.4-6.3 Violated in 14 structures by 0.46 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 poor 16 63 25 - 3.0-6.1 HG3 GLU 60 + QB ALA 361 far 8 63 13 - 1.5-6.7 HB VAL 88 + QB ALA 61 far 7 100 8 - 4.0-8.4 HB VAL 88 + QB ALA 361 far 0 100 0 - 6.0-9.6 HB2 LEU 87 + QB ALA 61 far 0 100 0 - 7.8-10.6 QG GLU 99 + QB ALA 61 far 0 96 0 - 8.7-12.8 QG GLU 99 + QB ALA 361 far 0 96 0 - 8.7-12.1 HB2 LEU 87 + QB ALA 361 far 0 100 0 - 9.5-11.2 QG GLU 125 + QB ALA 361 far 0 78 0 - 9.8-19.0 Violated in 7 structures by 0.24 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 11 92 13 - 2.4-5.5 HB3 GLN 64 + QB ALA 361 far 3 100 3 - 2.9-6.7 HB2 GLU 60 + QB ALA 61 far 0 92 0 - 3.7-5.5 HB3 GLN 64 + QB ALA 61 far 0 100 0 - 4.1-5.9 QB GLU 67 + QB ALA 61 far 0 85 0 - 5.7-7.9 QG GLU 53 + QB ALA 61 far 0 96 0 - 6.2-7.7 QB GLU 67 + QB ALA 361 far 0 85 0 - 6.8-8.7 HB2 LEU 68 + QB ALA 61 far 0 78 0 - 6.8-9.6 QG GLU 53 + QB ALA 361 far 0 96 0 - 7.2-9.8 QG GLU 90 + QB ALA 361 far 0 100 0 - 7.4-10.5 QG GLU 90 + QB ALA 61 far 0 100 0 - 7.7-11.6 HB2 LEU 68 + QB ALA 361 far 0 78 0 - 8.0-11.5 QB GLU 85 + QB ALA 61 far 0 87 0 - 8.3-12.9 QB GLU 114 + QB ALA 361 far 0 65 0 - 8.9-12.4 QB GLU 114 + QB ALA 61 far 0 65 0 - 9.1-12.8 HB2 LEU 118 + QB ALA 361 far 0 83 0 - 9.7-14.9 Violated in 14 structures by 0.23 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 - 5.0-9.0 HG3 GLU 113 + QB ALA 361 far 0 100 0 - 5.5-12.8 HG3 PRO 58 + QB ALA 61 far 0 65 0 - 6.0-8.0 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 7.2-12.6 Violated in 20 structures by 1.88 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 5 100 5 - 2.8-5.8 QD1 LEU 96 + QG2 ILE 400 far 0 100 0 - 5.7-9.8 Violated in 20 structures by 1.90 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 8 63 13 - 1.8-5.1 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 7.2-8.5 Violated in 20 structures by 1.16 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.3-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 15 100 15 - 2.0-5.4 HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 4.4-8.3 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 4.8-11.5 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 6.6-10.5 QB ALA 63 - QG2 ILE 400 far 0 78 0 - 8.9-13.8 Violated in 3 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 4.16 A increased from 3.51 A): 1 out of 14 assignments used, quality = 0.87: QB GLU 99 + QG2 ILE 100 OK 87 92 95 100 3.1-4.3 2.1/1613=75, 4.0/1674=52, 2.5/2034=43, ~3457=41...(14) QB GLU 54 - QG2 ILE 400 far 7 95 8 - 3.7-10.1 HB2 GLN 101 - QG2 ILE 400 far 3 68 5 - 4.2-14.1 HG3 GLN 101 - QG2 ILE 400 far 2 78 3 - 3.7-14.8 QB GLU 54 - QG2 ILE 100 far 0 95 0 - 4.4-10.4 HB3 PRO 97 - QG2 ILE 400 far 0 100 0 - 4.7-13.2 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 5.3-7.0 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 5.4-11.1 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 5.6-6.3 HB2 GLU 125 - QG2 ILE 100 far 0 63 0 - 5.7-11.3 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 5.8-7.9 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 8.6-13.1 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 9.1-18.4 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 9.1-13.7 Violated in 2 structures by 0.01 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 1.8-3.5 2.1/1612=68, 3477/3.2=51, 3457/2.1=51, 3475/3.2=49...(12) QG GLU 125 - QG2 ILE 100 far 2 78 3 - 3.2-9.6 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 5.1-10.4 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.3-9.6 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 7.7-13.2 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 8.3-15.0 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 9.0-14.9 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 0 out of 6 assignments used, quality = 0.00: QD ARG 103 + QG2 ILE 100 far 10 100 10 - 2.8-6.2 HD3 PRO 97 + QG2 ILE 100 far 2 100 3 - 3.9-5.6 HD3 PRO 97 + QG2 ILE 400 far 0 100 0 - 5.7-10.7 QD ARG 124 + QG2 ILE 100 far 0 87 0 - 5.9-9.4 QD ARG 124 + QG2 ILE 400 far 0 87 0 - 7.4-15.5 QD ARG 103 + QG2 ILE 400 far 0 100 0 - 8.6-13.3 Violated in 14 structures by 0.28 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 400 far 15 87 18 - 3.3-7.1 HA VAL 104 + QG2 ILE 100 far 3 100 3 - 4.0-7.4 HD3 PRO 58 + QG2 ILE 100 far 2 87 3 - 4.0-10.4 HD2 PRO 97 + QG2 ILE 100 far 0 81 0 - 4.4-6.6 HD2 PRO 97 + QG2 ILE 400 far 0 81 0 - 5.7-11.5 HA3 GLY 94 + QG2 ILE 400 far 0 98 0 - 5.9-16.5 HD2 PRO 126 + QG2 ILE 100 far 0 71 0 - 7.2-12.1 HA3 GLY 94 + QG2 ILE 100 far 0 98 0 - 9.3-12.2 HD2 PRO 126 + QG2 ILE 400 far 0 71 0 - 9.6-19.5 HA GLU 113 + QG2 ILE 400 far 0 100 0 - 9.8-15.6 Violated in 18 structures by 0.59 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.0-2.2 3.2=97, 3.0/1674=39, 2734/3.2=37, 3.9/1611=36...(25) HA ILE 100 - QG2 ILE 400 far 0 97 0 - 8.0-11.6 HA PHE 92 - QG2 ILE 400 far 0 60 0 - 9.7-13.8 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 416 poor 20 99 20 - 1.2-6.1 QD2 LEU 62 + QB ALA 116 far 12 99 13 - 2.7-5.8 Violated in 18 structures by 0.98 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.65 A increased from 3.07 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + QB ALA 116 OK 86 99 93 94 1.6-3.7 8301=63, 3837/3842=17, 978/2.9=16, 1299/1294=14...(19) QD1 LEU 62 + QB ALA 416 OK 50 99 53 95 1.3-5.2 8301=36, 8306/176=26, ~977=25, 8310/5.8=21...(25) Violated in 1 structures by 0.01 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 1 out of 19 assignments used, quality = 0.23: QB GLN 59 + QB ALA 416 OK 23 57 50 82 0.9-6.6 2.5/1622=27, 2.5/2206=19, 5.4/8257=19, 5.4/8262=17...(15) QB GLN 59 - QB ALA 116 poor 17 57 30 - 1.5-4.4 HG3 GLN 101 - QB ALA 416 far 7 65 10 - 2.8-13.7 HB3 PRO 58 - QB ALA 416 far 5 100 5 - 3.3-5.5 HB3 PRO 58 - QB ALA 116 far 2 100 3 - 2.7-5.0 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 4.0-12.2 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.2-7.1 HB2 GLN 101 - QB ALA 416 far 0 76 0 - 4.5-14.5 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 4.7-11.0 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 5.0-7.6 QB GLN 105 - QB ALA 416 far 0 92 0 - 5.1-14.3 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 5.8-13.0 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 6.1-11.2 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.1-8.7 HB2 GLU 125 - QB ALA 116 far 0 81 0 - 6.6-16.7 QG PRO 126 - QB ALA 116 far 0 96 0 - 6.7-16.6 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 7.0-11.7 QB GLN 105 - QB ALA 116 far 0 92 0 - 8.3-11.0 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 9.6-17.9 Violated in 13 structures by 2.59 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 0 out of 13 assignments used, quality = 0.00: HG2 PRO 58 + QB ALA 116 poor 20 89 23 - 1.7-4.8 HG2 PRO 58 + QB ALA 416 far 13 89 15 - 2.1-6.2 HB VAL 119 + QB ALA 416 far 7 68 10 - 1.9-11.4 HB VAL 119 + QB ALA 116 far 2 68 3 - 3.6-7.4 HG3 GLU 113 + QB ALA 116 far 0 83 0 - 3.7-7.4 HG3 GLU 114 + QB ALA 116 far 0 68 0 - 5.9-7.2 HG3 GLU 113 + QB ALA 416 far 0 83 0 - 6.2-9.9 HB2 LEU 89 + QB ALA 116 far 0 78 0 - 6.6-10.0 HB2 LEU 89 + QB ALA 416 far 0 78 0 - 6.9-9.7 QG GLU 54 + QB ALA 416 far 0 83 0 - 6.9-13.8 HG3 GLU 114 + QB ALA 416 far 0 68 0 - 7.1-11.1 QG GLU 54 + QB ALA 116 far 0 83 0 - 8.3-13.3 HG3 GLU 67 + QB ALA 416 far 0 97 0 - 8.9-15.9 Violated in 11 structures by 0.20 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 2 out of 9 assignments used, quality = 0.48: HG3 GLN 59 + QB ALA 416 OK 30 71 45 94 1.2-7.3 2.5/1620=69, 1.8/2206=28, 3.5/850=19, 7.2/8262=12...(18) HG3 GLN 59 + QB ALA 116 OK 26 71 45 82 2.0-5.4 3.5/856=29, 3.5/850=25, 2.5/8137=24, 1.8/2206=22...(9) HG2 GLU 60 - QB ALA 416 far 0 87 0 - 3.7-12.2 QG GLN 105 - QB ALA 416 far 0 73 0 - 4.2-13.9 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 6.1-10.1 QG GLN 107 - QB ALA 416 far 0 93 0 - 6.2-14.4 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.7-10.2 QG GLN 105 - QB ALA 116 far 0 73 0 - 7.8-10.3 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 8.8-18.0 Violated in 8 structures by 0.14 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 4.00 A increased from 3.20 A): 1 out of 22 assignments used, quality = 0.82: HA GLU 113 + QB ALA 116 OK 82 92 90 99 2.3-4.8 3842=82, 575/1294=50, 2.9/1663=36, 3824/2.9=31...(10) HD3 PRO 58 - QB ALA 416 far 12 100 13 - 2.4-7.4 HD3 PRO 58 - QB ALA 116 far 2 100 3 - 3.8-7.0 HA VAL 104 - QB ALA 416 far 2 90 3 - 3.9-13.7 HA GLU 113 - QB ALA 416 far 0 92 0 - 4.5-7.6 HD2 PRO 97 - QB ALA 416 far 0 100 0 - 4.6-11.6 HA3 GLY 94 - QB ALA 416 far 0 71 0 - 4.9-13.3 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 5.2-10.4 HA GLU 54 - QB ALA 416 far 0 87 0 - 5.9-13.7 QA GLY 128 - QB ALA 116 far 0 71 0 - 6.0-16.7 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.4-8.9 HA VAL 104 - QB ALA 116 far 0 90 0 - 6.4-8.8 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 7.2-10.8 HD2 PRO 126 - QB ALA 116 far 0 98 0 - 7.6-17.2 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 7.6-9.7 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.9-12.9 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 8.2-16.0 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 8.5-14.0 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.1-11.1 HA ARG 66 - QB ALA 416 far 0 95 0 - 9.2-13.8 QA GLY 128 - QB ALA 416 far 0 71 0 - 9.2-21.2 HD3 PRO 98 - QB ALA 116 far 0 78 0 - 9.2-14.2 Violated in 4 structures by 0.06 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 4.21 A increased from 3.97 A): 2 out of 10 assignments used, quality = 0.96: HA ALA 117 + QB ALA 116 OK 96 96 100 100 3.5-4.1 2075=98, 3.0/1659=80, ~533=34, ~1693=34...(7) HA GLU 60 + QB ALA 416 OK 21 99 25 83 1.8-10.7 5.1/1620=45, 868/856=16, 8.1/8262=14, 8.1/8257=14...(12) HA2 GLY 57 - QB ALA 416 far 14 81 18 - 2.4-9.5 HA ALA 117 - QB ALA 416 far 0 96 0 - 5.5-8.8 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.8-8.6 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 5.8-8.3 HA THR 56 - QB ALA 416 far 0 73 0 - 6.4-13.1 HA GLU 53 - QB ALA 416 far 0 100 0 - 7.5-13.9 HA THR 56 - QB ALA 116 far 0 73 0 - 8.7-12.2 HA GLU 67 - QB ALA 416 far 0 89 0 - 9.8-15.9 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 58 + QB ALA 416 far 12 100 13 - 3.7-7.1 HA PRO 58 + QB ALA 116 far 2 100 3 - 4.3-7.1 HA GLU 125 + QB ALA 116 far 0 87 0 - 8.3-15.1 Violated in 18 structures by 1.11 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 66 + QB ALA 343 far 0 100 0 - 5.8-10.3 QB ARG 66 + QB ALA 43 far 0 100 0 - 7.1-9.4 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 7.3-13.6 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 8.8-12.8 QB ALA 61 + QB ALA 43 far 0 65 0 - 9.2-11.7 HG2 GLN 91 + QB ALA 343 far 0 63 0 - 9.4-15.4 QB ALA 61 + QB ALA 343 far 0 65 0 - 9.9-13.1 Violated in 20 structures by 2.98 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 46 + QB ALA 43 far 2 73 3 - 3.9-5.6 HB2 ARG 74 + QB ALA 43 far 0 65 0 - 7.0-9.9 HB2 LEU 65 + QB ALA 43 far 0 100 0 - 7.6-11.9 HB2 ARG 74 + QB ALA 343 far 0 65 0 - 9.1-14.0 QB ARG 46 + QB ALA 343 far 0 73 0 - 9.3-14.1 HB3 GLU 81 + QB ALA 43 far 0 98 0 - 9.5-16.2 HB2 LEU 65 + QB ALA 343 far 0 100 0 - 10.0-12.8 Violated in 20 structures by 1.31 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.89 A increased from 3.46 A): 1 out of 11 assignments used, quality = 0.36: QB GLN 71 + QB ALA 43 OK 36 97 83 45 1.7-3.8 6.4/1629=22, 6.4/2635=19, 7.6/1651=13 QB GLU 67 - QB ALA 343 far 7 99 8 - 3.3-6.6 QB GLN 71 - QB ALA 343 far 0 97 0 - 4.3-8.4 QG GLU 90 - QB ALA 343 far 0 97 0 - 5.4-13.5 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 5.4-7.5 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.5-7.5 HG3 PRO 40 - QB ALA 343 far 0 85 0 - 5.7-11.6 HB3 GLN 64 - QB ALA 343 far 0 97 0 - 7.9-11.9 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 8.7-11.3 QG GLU 90 - QB ALA 43 far 0 97 0 - 8.8-14.3 HG3 MET 83 - QB ALA 43 far 0 83 0 - 8.8-12.6 Violated in 7 structures by 0.12 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.71: HB3 TRP 72 + QB ALA 43 OK 71 90 83 95 1.6-3.4 2633=56, 220/223=47, 1.8/2635=40, 4.2/125=29...(9) QB PRO 40 - QB ALA 43 far 2 97 3 - 3.5-5.2 HA ARG 44 - QB ALA 43 far 0 93 0 - 3.6-3.9 QB PRO 40 - QB ALA 343 far 0 97 0 - 4.4-9.3 HA ARG 44 - QB ALA 343 far 0 93 0 - 6.1-10.5 HB3 TRP 72 - QB ALA 343 far 0 90 0 - 7.2-10.6 HG2 GLN 64 - QB ALA 343 far 0 81 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 5.16 A increased from 4.13 A): 2 out of 4 assignments used, quality = 0.70: HB2 TRP 72 + QB ALA 43 OK 62 65 95 100 2.0-4.6 1.8/1629=100, 3.9/223=81, 2635=64, 4.2/125=61...(7) HB2 PHE 47 + QB ALA 43 OK 20 81 35 71 4.4-7.9 1810/4.8=43, 7.0/1653=31, 1.8/3235=14, 712/716=8 HB2 TRP 72 - QB ALA 343 far 0 65 0 - 6.5-9.8 HB2 PHE 47 - QB ALA 343 far 0 81 0 - 7.7-12.2 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.23: HA PRO 40 + QB ALA 43 OK 23 96 48 50 2.0-4.2 740/2.9=39, ~695=10, 10/1629=8 HA PRO 40 - QB ALA 343 far 0 96 0 - 6.6-11.6 Violated in 16 structures by 0.81 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 far 2 93 3 - 3.3-5.4 HA TRP 72 + QB ALA 343 far 0 93 0 - 8.4-11.7 Violated in 20 structures by 1.04 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.40 A increased from 3.91 A): 1 out of 6 assignments used, quality = 0.87: QD2 LEU 68 + QB ALA 43 OK 87 100 88 100 2.1-4.6 2504=87, 2.1/1528=85, 1582/2.1=58, 2532/1653=28...(9) QD2 LEU 68 - QB ALA 343 far 0 100 0 - 4.6-9.4 HG LEU 65 - QB ALA 43 far 0 99 0 - 8.7-12.1 HG LEU 65 - QB ALA 343 far 0 99 0 - 9.9-14.2 Violated in 6 structures by 0.13 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 = 0.36: QD1 LEU 73 + QE MET 83 OK 36 100 38 95 1.6-4.5 2997/1636=41, 2.1/2937=29, 2963/4.2=17, 1921=16...(21) QD1 LEU 73 - QE MET 383 far 0 100 0 - 3.9-5.3 HB3 ARG 44 - QE MET 83 far 0 92 0 - 9.3-12.0 Violated in 14 structures by 0.44 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 1 out of 9 assignments used, quality = 0.33: QD1 LEU 84 + QE MET 83 OK 33 100 43 78 1.5-3.3 2994=26, 2997/1635=23, 3002/3.3=22, 2962/4.2=13...(11) QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.0-5.9 QD1 LEU 84 - QE MET 383 far 0 100 0 - 4.1-6.0 QD1 LEU 87 - QE MET 383 far 0 100 0 - 5.9-8.3 QD2 LEU 89 - QE MET 83 far 0 100 0 - 9.1-12.8 QD2 LEU 89 - QE MET 383 far 0 100 0 - 9.1-14.7 QD2 LEU 45 - QE MET 83 far 0 97 0 - 9.7-13.5 Violated in 19 structures by 0.68 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 HG2 MET 83 - QE MET 383 far 0 100 0 - 5.4-8.6 HB2 CYS 69 - QE MET 83 far 0 100 0 - 7.1-9.9 HB2 CYS 69 - QE MET 383 far 0 100 0 - 9.1-12.4 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 = 0.27: HB VAL 77 + QE MET 83 OK 27 99 33 84 1.6-4.0 2775=47, 2.1/1730=38, 1024/1025=18, 4.0/1018=18...(9) HB VAL 77 - QE MET 383 far 0 99 0 - 4.1-8.3 HG3 GLU 41 - QE MET 83 far 0 97 0 - 8.8-13.2 Violated in 13 structures by 1.04 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 far 17 98 18 - 2.7-4.7 HA LYS 80 + QE MET 383 far 0 98 0 - 4.5-7.8 HA LEU 84 + QE MET 83 far 0 87 0 - 4.5-5.9 HA LEU 84 + QE MET 383 far 0 87 0 - 6.2-9.1 HA ARG 66 + QE MET 83 far 0 85 0 - 8.0-10.7 HA ARG 66 + QE MET 383 far 0 85 0 - 9.7-11.5 Violated in 16 structures by 0.47 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QE MET 83 far 0 100 0 - 3.8-5.4 HA MET 83 + QE MET 383 far 0 100 0 - 6.9-9.0 Violated in 20 structures by 0.74 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 4.47 A increased from 3.98 A): 2 out of 9 assignments used, quality = 0.80: QD ARG 74 + QE MET 83 OK 74 97 93 83 1.4-4.3 2669/1025=30, 7.0/1643=26, 5.1/996=23, 7.7/1635=20...(10) HA LEU 73 + QE MET 83 OK 23 60 40 98 3.0-5.7 4.1/1635=69, 4.1/2937=49, 3.6/996=32, ~1898=25...(13) HD3 PRO 75 - QE MET 83 poor 16 63 25 - 3.5-5.3 QD ARG 74 - QE MET 383 far 10 97 10 - 3.4-10.6 HD3 PRO 75 - QE MET 383 far 2 63 3 - 4.0-9.9 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.0-7.9 HD2 ARG 70 - QE MET 383 far 0 78 0 - 6.0-9.6 HA LEU 73 - QE MET 383 far 0 60 0 - 6.1-7.9 HD2 ARG 44 - QE MET 83 far 0 76 0 - 9.0-12.5 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.24: HD2 ARG 78 + QE MET 83 OK 24 92 30 89 2.8-5.1 3.5/1645=62, 3.5/277=25, 2835/1647=21, 2839/1034=19...(10) HD2 ARG 78 - QE MET 383 far 0 92 0 - 5.9-10.9 HD3 ARG 66 - QE MET 83 far 0 97 0 - 7.6-12.5 HD3 ARG 66 - QE MET 383 far 0 97 0 - 7.6-11.9 Violated in 14 structures by 0.46 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.22: HA PRO 75 + QE MET 83 OK 22 99 38 58 1.7-4.3 2714/1647=21, 6.4/1018=12, 5.9/996=11, 7.0/1641=10...(8) HA PRO 75 - QE MET 383 far 2 99 3 - 2.9-9.5 Violated in 9 structures by 0.09 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 3 out of 7 assignments used, quality = 0.97: HA SER 79 + QE MET 83 OK 89 100 93 96 2.9-4.8 3.0/1034=55, 3.6/1650=46, 5.8/1645=38, 5.7/1647=29...(11) HB2 SER 79 + QE MET 83 OK 59 100 68 87 2.0-5.1 3.7/1034=46, 4.5/1650=39, 7.3/1645=22, 7.1/1647=17...(8) HA VAL 77 + QE MET 83 OK 34 76 45 100 3.3-5.0 3.0/1638=87, 3.2/1730=57, 3.6/1025=52, 2.9/1018=51...(9) HA VAL 77 - QE MET 383 far 0 76 0 - 5.3-8.5 HA SER 79 - QE MET 383 far 0 100 0 - 7.5-10.3 HA GLU 41 - QE MET 83 far 0 87 0 - 7.9-10.9 HB2 SER 79 - QE MET 383 far 0 100 0 - 8.0-11.7 Violated in 0 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 3.20 A increased from 2.84 A): 1 out of 6 assignments used, quality = 0.88: HB3 ARG 78 + QE MET 83 OK 88 100 95 93 1.6-3.2 3.5/1642=34, 1026/1025=29, 2822=25, 1.8/277=24...(12) HG3 ARG 70 - QE MET 383 far 0 100 0 - 5.4-8.1 HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.6-8.0 HB3 ARG 78 - QE MET 383 far 0 100 0 - 6.7-9.6 Violated in 4 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): 2 out of 8 assignments used, quality = 0.81: H GLN 82 + QE MET 83 OK 72 92 83 95 3.1-5.6 338/1648=74, 7.9/1650=29, 1056/8.0=29, 2982/3.3=28...(8) H GLU 85 + QE MET 83 OK 32 99 33 99 4.2-6.4 5.2/1636=79, 356/1648=67, 355/6.2=55, 2982/3.3=40...(7) H GLN 82 - QE MET 383 far 0 92 0 - 6.4-11.0 H GLU 85 - QE MET 383 far 0 99 0 - 6.9-10.3 H ALA 42 - QE MET 83 far 0 97 0 - 9.3-13.2 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.8-11.2 H ALA 43 - QE MET 83 far 0 99 0 - 9.8-12.9 HE21 GLN 71 - QE MET 383 far 0 100 0 - 9.9-14.1 Violated in 2 structures by 0.01 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 2 out of 4 assignments used, quality = 0.90: H ARG 78 + QE MET 83 OK 86 87 100 99 1.5-3.4 1025=62, 1026/1645=46, 4.4/1638=42, 1738/1730=34...(14) H LEU 84 + QE MET 83 OK 30 100 30 99 2.5-4.5 1080/1636=66, 353/1648=40, 2980/3.3=36, 1078/4.2=35...(14) H LEU 84 - QE MET 383 far 0 100 0 - 5.1-8.6 H ARG 78 - QE MET 383 far 0 87 0 - 5.9-9.8 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 = 0.88: H MET 83 + QE MET 83 OK 88 93 95 100 2.1-4.3 1070=81, 1074/1636=58, 1068/3.3=57, 2981/3.3=51...(11) H MET 83 - QE MET 383 far 0 93 0 - 6.0-10.3 Violated in 6 structures by 0.05 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 0 out of 2 assignments used, quality = 0.00: H GLU 81 + QE MET 83 poor 20 100 20 - 4.6-6.3 H GLU 81 + QE MET 383 far 0 100 0 - 5.2-9.6 Violated in 15 structures by 0.59 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.75: H LYS 80 + QE MET 83 OK 75 81 98 95 3.0-4.9 4.6/1034=48, 3.6/1644=35, 7.5/1645=31, 1040=27...(11) H LYS 80 - QE MET 383 far 0 81 0 - 6.1-9.2 Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 4.26 A increased from 3.78 A): 1 out of 5 assignments used, quality = 0.86: HD1 TRP 72 + QB ALA 43 OK 86 98 88 100 1.4-3.8 223=93, 53/2.1=61, 3.9/1629=61, 54/716=58...(12) HD1 TRP 72 - QB ALA 343 far 0 98 0 - 5.1-8.6 HZ PHE 47 - QB ALA 43 far 0 99 0 - 6.7-10.1 HZ PHE 47 - QB ALA 343 far 0 99 0 - 7.5-11.4 H LEU 86 - QB ALA 43 far 0 100 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 0 out of 6 assignments used, quality = 0.00: H TRP 72 + QB ALA 43 far 0 98 0 - 4.0-5.9 HZ2 TRP 72 + QB ALA 43 far 0 97 0 - 4.1-7.4 QE PHE 47 + QB ALA 43 far 0 93 0 - 5.7-8.0 HZ2 TRP 72 + QB ALA 343 far 0 97 0 - 6.8-9.5 QE PHE 47 + QB ALA 343 far 0 93 0 - 7.1-9.3 H TRP 72 + QB ALA 343 far 0 98 0 - 8.0-10.5 Violated in 18 structures by 0.57 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 5.33 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.59: H ARG 46 + QB ALA 43 OK 59 65 90 99 4.6-5.3 2532/2504=51, 127/3.6=45, 125/6.2=43, 663/4.8=36...(17) H LEU 87 - QB ALA 43 far 0 100 0 - 8.4-12.1 H ARG 46 - QB ALA 343 far 0 65 0 - 8.7-14.1 H LEU 87 - QB ALA 343 far 0 100 0 - 9.6-13.9 Violated in 1 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 343 far 2 100 3 - 1.8-8.4 HE21 GLN 71 - QB ALA 43 far 0 100 0 - 3.2-5.3 H ALA 42 - QB ALA 43 far 0 97 0 - 4.1-4.6 H ALA 42 - QB ALA 343 far 0 97 0 - 7.3-13.4 H ALA 43 - QB ALA 343 far 0 99 0 - 7.5-12.7 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 1.8-2.4 716=100, 121/2.9=54, 54/223=40, 3.8/1825=22...(15) H ARG 44 - QB ALA 343 far 0 97 0 - 5.9-11.0 Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 4.04 A increased from 3.59 A): 6 out of 10 assignments used, quality = 0.99: HE22 GLN 59 + QB ALA 116 OK 82 100 85 97 1.1-4.8 856=68, 1.7/850=45, 3.5/1622=28, 3.9/8137=20...(14) HZ PHE 92 + QB ALA 116 OK 70 76 95 97 1.3-4.2 117/2.1=50, 176=48, 2.2/1657=40, 168/8262=35...(12) QD PHE 92 + QB ALA 416 OK 33 100 48 70 2.6-5.9 2.2/1657=26, 4.6/1661=17, 3.8/176=13, 2301/8301=10...(11) HZ PHE 92 + QB ALA 416 OK 31 76 55 75 1.6-5.9 2.2/1657=26, 182/8140=23, 176=20, 2174/8257=12...(12) HE22 GLN 59 + QB ALA 416 OK 27 100 28 97 2.4-8.8 3.9/1620=58, 1.7/850=34, 3.5/1622=32, 3.5/2206=25...(17) QD PHE 92 + QB ALA 116 OK 21 100 23 92 3.3-5.7 2.2/1657=40, 3.8/176=31, 1687/4.6=31, 8254/8257=27...(11) H LEU 96 - QB ALA 416 far 0 83 0 - 4.5-10.8 H LEU 96 - QB ALA 116 far 0 83 0 - 6.0-8.7 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 6.3-14.7 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.7-10.2 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 = 0.86: QE PHE 92 + QB ALA 116 OK 73 78 95 99 2.1-4.3 2.2/176=48, 162=44, ~117=44, 3893/2.1=32...(20) QE PHE 92 + QB ALA 416 OK 47 78 68 89 1.2-4.8 3354/8140=34, 162=27, 2.2/176=20, 3893/2.1=14...(17) QD PHE 50 - QB ALA 416 far 0 100 0 - 6.1-10.4 QD PHE 50 - QB ALA 116 far 0 100 0 - 7.5-9.9 HD2 HIS 51 - QB ALA 416 far 0 97 0 - 8.6-15.2 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.96 A increased from 4.17 A): 3 out of 12 assignments used, quality = 0.95: HE21 GLN 59 + QB ALA 116 OK 83 99 85 99 1.6-4.2 1.7/856=66, 850=53, 3.5/1622=38, 3.5/2206=28...(15) HE21 GLN 59 + QB ALA 416 OK 49 99 50 99 1.1-9.6 3.9/1620=80, 3.5/1622=44, 850=40, 3.5/2206=35...(17) HE21 GLN 101 + QB ALA 416 OK 39 100 50 79 3.1-12.5 1201/8140=45, 1199/4.7=33, ~482=25, 481/2.9=21 H ALA 95 - QB ALA 416 far 12 96 13 - 4.0-10.9 HE21 GLN 64 - QB ALA 416 far 7 68 10 - 4.2-13.8 H GLY 57 - QB ALA 416 far 2 97 3 - 4.6-11.2 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 5.3-9.8 H ALA 95 - QB ALA 116 far 0 96 0 - 6.3-9.0 H LEU 122 - QB ALA 416 far 0 85 0 - 6.7-14.6 H LEU 122 - QB ALA 116 far 0 85 0 - 7.3-10.1 H GLY 57 - QB ALA 116 far 0 97 0 - 7.6-10.1 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.9-11.3 Violated in 0 structures by 0.00 A. Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 1 out of 8 assignments used, quality = 0.86: H ALA 117 + QB ALA 116 OK 86 95 93 98 2.0-3.1 1294=83, 533/2.9=48, 3.0/2075=34, 1695/4.5=31...(11) H ALA 61 - QB ALA 416 far 5 90 5 - 3.1-9.4 H GLY 94 - QB ALA 416 far 0 100 0 - 3.6-11.8 H ALA 117 - QB ALA 416 far 0 95 0 - 4.1-8.3 H ALA 61 - QB ALA 116 far 0 90 0 - 4.5-7.6 H GLY 94 - QB ALA 116 far 0 100 0 - 6.3-9.1 H GLU 90 - QB ALA 116 far 0 68 0 - 7.8-11.0 H GLU 90 - QB ALA 416 far 0 68 0 - 8.1-10.1 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 + QB ALA 416 far 7 100 8 - 3.2-10.5 H VAL 119 + QB ALA 116 far 0 100 0 - 4.3-5.7 H GLN 91 + QB ALA 416 far 0 96 0 - 7.7-10.8 H GLN 91 + QB ALA 116 far 0 96 0 - 8.1-11.3 Violated in 17 structures by 0.69 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 2 out of 6 assignments used, quality = 0.44: H LEU 62 + QB ALA 416 OK 26 100 33 80 2.3-8.2 881/8137=34, 4.4/8301=24, 187/162=14, 880/2205=14...(12) H LEU 93 + QB ALA 416 OK 25 85 45 66 2.0-9.4 3357/8140=49, 6.4/1657=14, 4.6/1656=7, 8.1/176=6...(7) H LEU 62 - QB ALA 116 far 15 100 15 - 3.9-6.7 H GLN 64 - QB ALA 416 far 14 93 15 - 3.8-11.6 H LEU 93 - QB ALA 116 far 11 85 13 - 4.3-8.1 H GLN 64 - QB ALA 116 far 0 93 0 - 6.8-10.0 Violated in 9 structures by 0.33 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 1 out of 9 assignments used, quality = 0.98: H ALA 116 + QB ALA 116 OK 98 100 100 98 2.0-2.3 2.9=92, 533/1294=36, 982/4.6=21, 1693/4.5=15...(11) H GLN 59 - QB ALA 416 poor 17 92 25 75 1.4-7.1 3.2/1620=36, 3.9/8257=23, 3.9/8262=19, 4.9/1622=9...(13) H GLN 59 - QB ALA 116 far 14 92 15 - 1.9-5.0 H ALA 116 - QB ALA 416 far 7 100 8 - 1.9-7.9 H GLN 101 - QB ALA 416 far 0 99 0 - 4.2-13.7 H GLN 101 - QB ALA 116 far 0 99 0 - 6.1-10.8 H LEU 89 - QB ALA 416 far 0 100 0 - 6.6-9.7 H LEU 89 - QB ALA 116 far 0 100 0 - 7.2-9.5 H GLY 127 - QB ALA 116 far 0 92 0 - 7.8-18.8 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 = 0.70: H GLU 113 + QB ALA 116 OK 70 100 70 100 4.2-6.1 1271=97, 2.9/1623=92, 544/2.9=70, 1266/3838=51...(15) H GLY 110 - QB ALA 416 far 0 96 0 - 6.1-12.6 H GLU 113 - QB ALA 416 far 0 100 0 - 6.4-8.8 H GLY 110 - QB ALA 116 far 0 96 0 - 7.2-9.1 H VAL 88 - QB ALA 416 far 0 60 0 - 8.7-12.1 H VAL 88 - QB ALA 116 far 0 60 0 - 9.8-12.4 Violated in 13 structures by 0.17 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 361 far 0 76 0 - 5.0-8.6 QE TYR 52 + QB ALA 61 far 0 76 0 - 5.6-7.6 Violated in 20 structures by 2.92 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 361 far 0 81 0 - 3.5-7.1 QD TYR 52 + QB ALA 61 far 0 81 0 - 3.9-5.9 Violated in 20 structures by 1.45 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.77: QD PHE 50 + QB ALA 61 OK 77 78 100 98 1.2-3.0 2.2/266=69, 277=68, ~71=37, ~2258=33...(8) QE PHE 92 - QB ALA 61 poor 12 100 23 53 2.2-6.9 2.2/144=16, 187/3.6=10, 166/6.0=9, 166/8209=7...(12) QD PHE 50 - QB ALA 361 far 10 78 13 - 2.5-5.2 QE PHE 92 - QB ALA 361 far 7 100 8 - 3.4-5.9 HD2 HIS 51 - QB ALA 61 far 0 98 0 - 5.2-8.3 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 6.7-9.0 Violated in 0 structures by 0.00 A. Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 1 out of 2 assignments used, quality = 0.64: QE PHE 50 + QB ALA 61 OK 64 68 98 96 1.4-2.1 266=65, 2.2/277=58, 2258/2.1=45, 8131/5.0=15...(8) QE PHE 50 - QB ALA 361 far 7 68 10 - 1.9-5.5 Violated in 1 structures by 0.02 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 + QB ALA 361 far 2 100 3 - 3.2-6.8 QE PHE 47 + QB ALA 61 far 0 100 0 - 3.8-5.8 H GLU 67 + QB ALA 61 far 0 93 0 - 5.8-7.3 H GLU 67 + QB ALA 361 far 0 93 0 - 6.8-8.7 H ILE 100 + QB ALA 61 far 0 96 0 - 9.2-13.1 H ILE 100 + QB ALA 361 far 0 96 0 - 9.3-12.5 HZ2 TRP 72 + QB ALA 61 far 0 98 0 - 9.5-11.2 HH2 TRP 72 + QB ALA 61 far 0 73 0 - 9.8-11.4 Violated in 20 structures by 1.68 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 6 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 far 13 89 15 - 2.5-4.4 H GLU 114 - QB ALA 361 far 0 76 0 - 8.0-13.0 H GLU 114 - QB ALA 61 far 0 76 0 - 8.5-12.4 H LEU 118 - QB ALA 361 far 0 65 0 - 9.0-13.3 H LEU 118 - QB ALA 61 far 0 65 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 2 out of 7 assignments used, quality = 0.95: H LEU 62 + QB ALA 61 OK 93 100 95 98 1.6-2.7 882=76, 177/2.9=55, 3.0/1603=26, 883/5.6=16...(21) H LEU 62 + QB ALA 361 OK 30 100 40 76 1.9-3.8 4.0/1600=25, 882=23, 4.4/8209=13, 4.4/2274=9...(17) H GLN 64 - QB ALA 361 lone 2 100 28 8 1.6-3.8 80/277=3, 7.7/1597=3, 2399/1598=2 H GLN 64 - QB ALA 61 far 0 100 0 - 3.6-4.3 H LEU 93 - QB ALA 361 far 0 98 0 - 4.1-6.9 H LEU 93 - QB ALA 61 far 0 98 0 - 4.6-7.5 H LEU 45 - QB ALA 61 far 0 93 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 5.06 A increased from 4.04 A): 2 out of 6 assignments used, quality = 0.97: H GLU 60 + QB ALA 61 OK 94 95 100 100 3.8-5.0 174/2.9=90, 5.8=68, 175/3.6=60, 2250/5.6=56...(9) H GLU 60 + QB ALA 361 OK 38 95 50 80 2.9-4.2 4.7/1672=59, 172/8148=16, 175/882=15, 3.6/1604=13...(8) H CYS 69 - QB ALA 61 far 0 100 0 - 7.7-9.6 H GLN 105 - QB ALA 361 far 0 93 0 - 9.5-13.9 H CYS 69 - QB ALA 361 far 0 100 0 - 9.6-11.4 H GLN 105 - QB ALA 61 far 0 93 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 0 out of 6 assignments used, quality = 0.00: H GLN 59 - QB ALA 361 poor 17 83 30 67 3.7-6.5 77/266=22, 2.9/1604=11, 162/2.9=11, 4.7/1671=10...(13) H GLN 59 - QB ALA 61 far 0 83 0 - 4.7-5.9 H GLU 53 - QB ALA 61 far 0 78 0 - 6.1-7.3 H GLU 53 - QB ALA 361 far 0 78 0 - 6.2-9.5 H GLN 101 - QB ALA 61 far 0 65 0 - 8.1-12.2 H GLN 101 - QB ALA 361 far 0 65 0 - 8.4-11.9 Violated in 8 structures by 0.17 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: H LEU 96 + QG2 ILE 400 far 7 98 8 - 4.0-12.5 HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 4.8-13.0 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 5.4-8.3 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 6.3-10.6 H LEU 96 + QG2 ILE 100 far 0 98 0 - 6.5-9.1 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 7.9-10.0 QD PHE 92 + QG2 ILE 400 far 0 99 0 - 8.8-10.6 Violated in 17 structures by 0.63 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 2.5-3.5 4.0=88, 3.0/422=72, 3495/2.1=66, 233/3.2=58...(18) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.2-5.3 H ILE 100 - QG2 ILE 400 far 0 96 0 - 5.9-11.8 H ARG 103 - QG2 ILE 400 far 0 89 0 - 7.9-14.1 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 1 out of 10 assignments used, quality = 0.78: H LEU 122 + QG2 ILE 100 OK 78 99 90 87 2.6-5.3 5.5/4039=53, 3436/3449=36, 616/3946=26, 593/1302=13...(9) HE21 GLN 101 - QG2 ILE 400 far 11 89 13 - 3.9-14.7 H GLY 57 - QG2 ILE 100 far 0 78 0 - 5.5-12.0 H GLY 57 - QG2 ILE 400 far 0 78 0 - 5.7-9.7 HE21 GLN 59 - QG2 ILE 400 far 0 83 0 - 5.9-13.7 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 6.1-8.9 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 6.6-11.2 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.1-14.5 H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.9-11.8 H LEU 122 - QG2 ILE 400 far 0 99 0 - 8.8-13.5 Violated in 2 structures by 0.02 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 0 out of 7 assignments used, quality = 0.00: H GLY 121 - QG2 ILE 100 far 17 99 18 - 4.0-6.3 H VAL 104 - QG2 ILE 100 poor 12 99 28 46 3.2-6.0 738/6.1=32, 4.8/3554=9, 4.7/3556=7, 727/7.4=5 H ARG 124 - QG2 ILE 100 far 8 63 13 - 3.9-7.0 H GLY 121 - QG2 ILE 400 far 0 99 0 - 8.2-14.0 H ALA 115 - QG2 ILE 100 far 0 65 0 - 8.8-11.2 H ARG 124 - QG2 ILE 400 far 0 63 0 - 9.1-14.5 H VAL 104 - QG2 ILE 400 far 0 99 0 - 9.1-12.8 Violated in 4 structures by 0.04 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.40 A increased from 3.91 A): 1 out of 7 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.8-4.4 4.4=100 H GLN 101 - QG2 ILE 400 far 0 95 0 - 5.5-12.8 H GLN 59 - QG2 ILE 100 far 0 83 0 - 6.1-10.8 H GLN 59 - QG2 ILE 400 far 0 83 0 - 6.3-10.4 H GLY 127 - QG2 ILE 100 far 0 83 0 - 7.5-13.7 H ALA 116 - QG2 ILE 100 far 0 100 0 - 7.5-9.7 H ALA 116 - QG2 ILE 400 far 0 100 0 - 8.7-12.9 Violated in 1 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.37: QD2 LEU 62 + QB ALA 415 OK 37 100 38 98 3.2-7.5 977/982=54, 8216/180=45, ~8310=41, ~1288=38...(17) QD2 LEU 62 - QB ALA 115 far 12 100 13 - 4.3-7.2 Violated in 19 structures by 1.43 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 4.45 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.62: QD1 LEU 96 + QB ALA 115 OK 62 81 83 93 2.6-5.3 3320=71, 3591/1681=39, 165/1688=35, 182/178=28...(7) QD1 LEU 96 - QB ALA 415 far 8 81 10 - 1.9-8.1 Violated in 2 structures by 0.06 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 115 far 2 65 3 - 2.2-6.2 QD2 LEU 89 + QB ALA 415 far 0 65 0 - 3.6-7.8 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 5.6-8.5 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 6.4-8.4 Violated in 20 structures by 1.91 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 1 out of 18 assignments used, quality = 0.31: QQG VAL 104 + QB ALA 115 OK 31 78 93 43 1.5-3.2 3591/3320=22, 3580/1688=17, 1.9/1684=11, 3595/1685=1 QD2 LEU 118 - QB ALA 115 far 10 81 13 - 2.1-4.9 QQG VAL 104 - QB ALA 415 far 0 78 0 - 3.8-7.0 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 4.6-10.8 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 4.6-10.1 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.7-7.9 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 4.9-8.6 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.1-9.3 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.4-8.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.7-10.8 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.7-7.6 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 5.9-8.9 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.0-9.4 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 8.2-11.1 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 8.8-12.3 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 8.8-10.5 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.7-12.5 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 9.8-12.6 Violated in 1 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 4.08 A increased from 3.62 A): 1 out of 12 assignments used, quality = 0.90: HG3 PRO 109 + QB ALA 115 OK 90 100 90 100 1.6-4.3 2.3/3686=59, 3887/2.1=48, 3698/2.9=46, 2.3/1684=45...(19) HB2 LEU 62 - QB ALA 415 poor 20 100 20 - 3.4-9.9 HG LEU 89 - QB ALA 115 far 0 89 0 - 4.4-8.8 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 5.3-9.0 HG LEU 89 - QB ALA 415 far 0 89 0 - 5.4-10.2 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 6.0-8.5 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.1-9.7 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 8.0-11.6 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.4-13.3 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 8.5-13.0 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.8-12.9 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 9.9-14.0 Violated in 3 structures by 0.05 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 3 out of 16 assignments used, quality = 0.59: HB3 PRO 109 + QB ALA 115 OK 34 73 48 99 2.5-5.0 2.3/1682=51, 1283/2.9=46, 1.8/1684=39, 3686=34...(14) HG LEU 118 + QB ALA 115 OK 21 73 30 95 2.1-5.3 3888/2.1=46, ~3942=38, ~3937=32, 3913/2.9=22...(14) HB2 LEU 93 + QB ALA 415 OK 20 83 50 49 1.0-9.0 3.0/1684=14, ~3293=12, 3888/2.1=10, ~3299=10...(9) HB3 GLU 113 - QB ALA 415 poor 17 99 35 50 1.8-13.0 3.0/3840=30, ~567=19, 4.0/1270=6, 1.8/1684=4 HB3 PRO 112 - QB ALA 415 far 2 100 3 - 3.5-8.6 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 3.6-5.9 HB2 LEU 93 - QB ALA 115 far 0 83 0 - 3.9-6.3 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.6-7.2 QB ALA 61 - QB ALA 115 far 0 89 0 - 5.9-9.2 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 6.1-8.8 HG LEU 118 - QB ALA 415 far 0 73 0 - 6.1-10.5 QB ALA 61 - QB ALA 415 far 0 89 0 - 6.2-9.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.4-9.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.5-11.0 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 8.9-13.9 HB3 GLU 125 - QB ALA 115 far 0 71 0 - 9.3-15.0 Violated in 1 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 2 out of 16 assignments used, quality = 0.61: HB2 PRO 109 + QB ALA 115 OK 50 100 50 99 2.1-5.3 2.3/1682=51, 1.8/3686=45, 3704/2.9=40, ~1283=29...(17) HG LEU 93 + QB ALA 415 OK 23 100 45 51 1.7-10.0 ~3293=16, ~3299=13, 3.0/1683=12, 2.1/3252=9...(7) HG LEU 93 - QB ALA 115 poor 20 100 20 - 2.5-5.9 HB VAL 104 - QB ALA 115 poor 17 60 35 82 2.4-5.3 1.9/1681=79, 3589/3320=16 HB2 GLU 113 - QB ALA 415 far 6 78 8 - 3.1-12.6 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.2-6.9 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.8-10.0 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.1-9.1 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.7-9.6 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 8.0-13.7 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 8.2-17.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.0-10.8 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.6-15.6 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 9.9-13.1 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 10.0-12.8 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 10.0-13.5 Violated in 6 structures by 0.08 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 4.12 A increased from 3.47 A): 4 out of 21 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 94 100 95 99 3.4-4.2 3859/2.9=70, 5.0=54, 3860/982=38, 3857/1263=36...(16) HG2 PRO 109 + QB ALA 115 OK 84 97 88 100 1.6-4.5 1.8/1682=77, 2.3/3686=60, 2.3/1686=45, 2.3/1684=45...(17) HB2 LEU 118 + QB ALA 115 OK 46 100 48 97 2.8-6.3 ~3942=39, ~3937=35, ~3888=31, 8118/2.1=25...(16) QB GLN 59 + QB ALA 415 OK 20 99 25 81 2.4-10.5 837/839=47, 8137/4.7=33, 976/982=20, 170/178=11...(9) HB2 PRO 112 - QB ALA 415 poor 17 85 33 63 2.1-9.4 3752/1678=23, 7.0/3840=18, 3.7/1270=9, 2.3/3742=9...(13) QB GLU 114 - QB ALA 415 far 2 100 3 - 3.8-9.1 HB2 PRO 112 - QB ALA 115 far 2 85 3 - 3.7-6.0 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.0-7.1 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.3-8.1 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.0-12.1 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 6.0-8.6 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.2-12.0 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.4-10.2 QG GLU 90 - QB ALA 415 far 0 76 0 - 6.7-11.2 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 7.5-11.1 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 7.7-14.1 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.3-13.8 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 8.5-13.3 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 8.9-12.0 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 9.5-18.1 QB GLU 85 - QB ALA 115 far 0 99 0 - 9.7-12.8 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 = 0.77: HD2 PRO 109 + QB ALA 115 OK 77 93 83 100 2.9-5.9 2.3/1682=95, 3674=89, 3.0/3686=80, 1.8/3671=75...(18) HD2 PRO 109 - QB ALA 415 far 0 93 0 - 7.4-10.2 Violated in 5 structures by 0.12 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 4.30 A increased from 3.62 A): 1 out of 8 assignments used, quality = 0.93: QD PHE 92 + QB ALA 115 OK 93 100 95 98 2.5-4.1 2.2/1688=84, 3.8/178=54, 145=50, 965/982=16...(14) QD PHE 92 - QB ALA 415 poor 20 100 20 - 1.4-6.1 HE22 GLN 59 - QB ALA 415 poor 20 99 38 53 1.8-12.3 3353/3320=18, 164/839=16, 856/4.7=10, 167/982=9...(7) H LEU 96 - QB ALA 415 far 0 95 0 - 4.5-10.5 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 4.8-9.0 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 4.9-8.2 H LEU 96 - QB ALA 115 far 0 95 0 - 5.4-8.5 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.91: QE PHE 92 + QB ALA 115 OK 91 100 93 99 1.4-4.0 180=79, 2.2/178=56, 2.2/1687=45, 3580/1681=28...(13) QE PHE 92 - QB ALA 415 far 8 100 8 - 2.1-5.8 QD PHE 50 - QB ALA 115 far 0 71 0 - 7.7-12.0 QD PHE 50 - QB ALA 415 far 0 71 0 - 9.0-11.3 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 7 assignments used, quality = 0.94: H GLU 114 + QB ALA 115 OK 87 97 90 100 3.6-4.7 534/2.9=85, 1277/5.0=53, 5.7=48, 563/1263=37...(16) H LEU 118 + QB ALA 115 OK 55 92 63 96 3.7-5.3 574/1295=61, 3895/2.1=58, 1304/6.2=32, 7.7/1691=20...(11) H GLU 114 - QB ALA 415 poor 18 97 33 59 2.6-10.1 4.9/3840=37, 535/1270=12, 4.2/1683=11, 3803/3742=5...(8) H LEU 118 - QB ALA 415 far 0 92 0 - 4.8-11.3 H ALA 61 - QB ALA 415 far 0 60 0 - 6.5-10.8 H ALA 61 - QB ALA 115 far 0 60 0 - 7.4-10.3 H ARG 123 - QB ALA 115 far 0 93 0 - 9.4-11.5 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 2.0-2.3 2.9=100 H ALA 115 - QB ALA 415 far 2 99 3 - 2.3-8.6 H VAL 104 - QB ALA 115 far 0 97 0 - 4.8-7.4 H GLY 121 - QB ALA 115 far 0 97 0 - 6.9-8.7 H VAL 104 - QB ALA 415 far 0 97 0 - 7.1-11.9 H GLY 121 - QB ALA 415 far 0 97 0 - 8.4-13.9 H GLY 128 - QB ALA 115 far 0 92 0 - 8.9-18.5 H GLY 128 - QB ALA 415 far 0 92 0 - 9.1-22.0 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.7-2.4 982=100, 565/2.9=53, 533/1295=45, 1662/4.6=29...(13) H ALA 116 - QB ALA 415 far 7 100 8 - 1.9-8.6 H GLN 59 - QB ALA 415 far 0 95 0 - 4.1-10.2 H LEU 89 - QB ALA 415 far 0 100 0 - 5.6-10.7 H GLN 59 - QB ALA 115 far 0 95 0 - 6.3-8.9 H LEU 89 - QB ALA 115 far 0 100 0 - 6.5-9.1 H GLN 101 - QB ALA 115 far 0 99 0 - 6.9-8.9 H GLN 101 - QB ALA 415 far 0 99 0 - 7.5-13.1 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 5.27 A increased from 4.96 A): 3 out of 6 assignments used, quality = 0.97: H GLY 110 + QB ALA 115 OK 88 90 98 100 3.4-5.3 4.0/3686=69, 5.0/1682=61, 537/1263=59, 540/2.9=59...(14) H GLU 113 + QB ALA 115 OK 62 99 63 100 3.9-5.7 543/2.9=68, 544/982=62, 536/5.7=57, 1663/4.6=50...(17) H GLU 113 + QB ALA 415 OK 44 99 48 93 2.8-10.7 1266/3840=55, ~567=50, 1275/1678=24, 1270=24...(12) H GLY 110 - QB ALA 415 far 0 90 0 - 6.7-8.8 H VAL 88 - QB ALA 415 far 0 71 0 - 8.4-12.3 H VAL 88 - QB ALA 115 far 0 71 0 - 9.5-11.7 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.77 A increased from 3.81 A): 1 out of 17 assignments used, quality = 0.97: H ALA 116 + QB ALA 117 OK 97 100 98 100 3.8-4.7 533/1695=95, 1662/4.5=61, 5.8=56, ~3897=50...(13) H ALA 116 - QB ALA 363 far 6 63 10 - 4.0-12.6 H LEU 89 - QB ALA 363 far 3 64 5 - 4.6-8.5 H GLN 101 - QB ALA 417 far 0 93 0 - 4.9-17.9 H LEU 68 - QB ALA 363 far 0 64 0 - 5.0-6.6 H GLN 59 - QB ALA 417 far 0 81 0 - 5.1-10.5 H ALA 116 - QB ALA 417 far 0 100 0 - 5.5-10.7 H GLY 127 - QB ALA 117 far 0 81 0 - 5.5-15.9 H GLN 59 - QB ALA 63 far 0 45 0 - 5.6-7.5 H GLN 59 - QB ALA 117 far 0 81 0 - 6.2-9.3 H GLY 127 - QB ALA 363 far 0 45 0 - 6.8-28.8 H GLN 59 - QB ALA 363 far 0 45 0 - 6.9-8.5 H LEU 68 - QB ALA 63 far 0 64 0 - 6.9-9.3 H LEU 89 - QB ALA 63 far 0 64 0 - 7.1-10.7 H ALA 116 - QB ALA 63 far 0 63 0 - 7.9-11.3 H LEU 89 - QB ALA 417 far 0 100 0 - 8.6-13.5 H GLN 101 - QB ALA 117 far 0 93 0 - 9.1-11.9 Violated in 3 structures by 0.01 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 3.14 A increased from 2.96 A): 1 out of 12 assignments used, quality = 0.94: H LEU 118 + QB ALA 117 OK 94 97 98 99 2.2-3.2 1304=94, 574/1695=55, 1303/5.8=15, 3916/5.8=15...(12) H GLU 114 - QB ALA 117 far 0 93 0 - 3.5-5.8 H GLU 114 - QB ALA 363 far 0 55 0 - 4.3-15.2 H LEU 118 - QB ALA 363 far 0 59 0 - 4.6-15.3 H LEU 118 - QB ALA 417 far 0 97 0 - 5.8-12.0 H GLU 114 - QB ALA 417 far 0 93 0 - 7.6-11.1 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 7.7-9.6 H GLU 114 - QB ALA 63 far 0 55 0 - 8.3-12.2 H GLU 85 - QB ALA 363 far 0 31 0 - 8.7-12.7 H GLU 85 - QB ALA 63 far 0 31 0 - 9.3-13.4 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 9.4-11.4 H LEU 118 - QB ALA 63 far 0 59 0 - 9.5-14.1 Violated in 1 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 13 assignments used, quality = 0.96: H ALA 117 + QB ALA 117 OK 96 100 100 96 2.1-2.5 1296=91, 574/1694=31, 1294/4.5=17, 533/1693=15...(6) H ALA 117 - QB ALA 363 far 3 63 5 - 2.2-14.3 H ALA 61 - QB ALA 363 far 0 40 0 - 3.2-5.5 H ALA 61 - QB ALA 63 far 0 40 0 - 3.9-5.5 H GLU 90 - QB ALA 363 far 0 49 0 - 5.5-10.1 H ALA 61 - QB ALA 417 far 0 73 0 - 6.6-13.4 H ALA 117 - QB ALA 417 far 0 100 0 - 7.0-10.5 H ALA 117 - QB ALA 63 far 0 63 0 - 7.5-12.6 H GLY 94 - QB ALA 417 far 0 97 0 - 7.5-15.9 H GLY 94 - QB ALA 363 far 0 59 0 - 7.9-10.9 H ALA 61 - QB ALA 117 far 0 73 0 - 8.5-12.2 H GLU 90 - QB ALA 63 far 0 49 0 - 9.3-12.1 H GLY 94 - QB ALA 63 far 0 59 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 39 assignments used, quality = 0.00: HA GLU 113 - QB ALA 363 poor 18 87 33 65 1.9-12.6 3.9/3841=44, 3836/5.6=29, 3837/5.6=9, 391/2.9=3 HA GLU 113 - QB ALA 117 poor 18 49 43 87 3.1-6.1 575/2.9=62, 1623/4.5=47, 5.4/2062=19, 3824/5.8=18 HA VAL 104 - QB ALA 417 poor 14 48 30 - 3.4-16.8 HA ARG 66 - QB ALA 363 far 9 90 10 - 3.1-7.6 QA GLY 128 - QB ALA 117 far 2 43 5 - 3.9-14.5 QA GLY 128 - QB ALA 363 far 2 78 3 - 3.5-26.3 HA ARG 48 - QB ALA 363 far 0 87 0 - 4.8-9.8 HA GLU 113 - QB ALA 417 far 0 49 0 - 5.2-10.6 HD2 PRO 126 - QB ALA 117 far 0 62 0 - 5.4-13.2 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 5.6-10.5 HA VAL 104 - QB ALA 117 far 0 48 0 - 5.7-7.9 HA GLU 113 - QB ALA 63 far 0 87 0 - 5.7-10.1 HA ARG 66 - QB ALA 63 far 0 90 0 - 5.8-8.4 HD3 PRO 112 - QB ALA 363 far 0 97 0 - 6.2-12.4 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 6.7-10.6 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 6.8-11.1 QA GLY 128 - QB ALA 417 far 0 43 0 - 7.3-23.2 HA3 GLY 94 - QB ALA 417 far 0 33 0 - 7.3-17.5 HD2 PRO 126 - QB ALA 363 far 0 99 0 - 7.6-27.0 HD2 PRO 97 - QB ALA 417 far 0 64 0 - 7.7-16.0 HA2 GLY 110 - QB ALA 417 far 0 64 0 - 7.8-15.9 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 8.1-10.5 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.2-10.9 HD3 PRO 98 - QB ALA 417 far 0 48 0 - 8.3-20.6 HA VAL 104 - QB ALA 363 far 0 85 0 - 8.4-17.2 HA GLU 81 - QB ALA 363 far 0 89 0 - 8.6-14.7 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 8.6-11.7 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 8.9-10.9 HA GLU 81 - QB ALA 63 far 0 89 0 - 9.0-12.9 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 9.1-11.9 HA GLU 54 - QB ALA 417 far 0 54 0 - 9.2-15.8 QA GLY 128 - QB ALA 63 far 0 78 0 - 9.4-23.7 HD2 PRO 97 - QB ALA 63 far 0 100 0 - 9.5-13.7 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 9.5-13.0 HA ARG 48 - QB ALA 63 far 0 87 0 - 9.6-11.6 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 9.7-12.5 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 9.8-11.8 HA LYS 80 - QB ALA 363 far 0 68 0 - 9.9-15.6 HA GLU 54 - QB ALA 63 far 0 92 0 - 10.0-14.8 Violated in 6 structures by 0.16 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 3.16 A increased from 2.97 A): 1 out of 14 assignments used, quality = 0.97: H GLN 64 + QB ALA 63 OK 97 99 98 100 2.3-3.2 911=98, 180/2.9=50, 2339/2326=26, 201/934=20...(12) H GLN 64 - QB ALA 363 far 10 99 10 - 2.2-4.7 H LEU 62 - QB ALA 363 far 2 92 3 - 2.9-5.1 H LEU 62 - QB ALA 63 far 0 92 0 - 4.1-4.8 H GLN 64 - QB ALA 417 far 0 62 0 - 5.9-15.5 H LEU 93 - QB ALA 417 far 0 64 0 - 6.2-13.2 H LEU 62 - QB ALA 417 far 0 54 0 - 6.2-12.4 H LEU 93 - QB ALA 363 far 0 100 0 - 7.4-9.6 H LEU 62 - QB ALA 117 far 0 54 0 - 7.7-11.1 H LEU 93 - QB ALA 117 far 0 64 0 - 8.3-10.8 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 8.3-14.2 H LEU 45 - QB ALA 363 far 0 73 0 - 8.7-11.9 H LEU 93 - QB ALA 63 far 0 100 0 - 8.8-11.1 H GLN 64 - QB ALA 117 far 0 62 0 - 9.5-14.5 Violated in 4 structures by 0.02 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 5.00 A increased from 4.00 A): 1 out of 7 assignments used, quality = 0.81: H LEU 65 + QB ALA 63 OK 81 81 100 100 3.9-4.9 181/911=91, 934=67, 202/2.9=61, 5.3/2321=50...(17) H LEU 65 - QB ALA 363 poor 15 81 50 38 1.7-4.4 934=14, 2315/5.6=12, 2400/7.8=8, 2408/7.8=8 H ARG 66 - QB ALA 363 far 12 68 18 - 1.3-6.2 H ARG 66 - QB ALA 63 far 9 68 13 - 4.1-6.4 HE ARG 44 - QB ALA 63 far 0 89 0 - 7.7-11.1 H LEU 65 - QB ALA 417 far 0 45 0 - 7.7-15.7 H ARG 66 - QB ALA 417 far 0 36 0 - 8.6-16.1 Violated in 0 structures by 0.00 A. Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 2 out of 15 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 66 73 100 90 2.1-2.4 2.9=73, 180/911=29, 202/934=10, ~900=9...(10) H ALA 117 + QB ALA 117 OK 54 61 100 89 2.1-2.5 2.9=73, 574/3.6=27, 1294/4.5=18, 533/5.8=9...(7) H ALA 117 - QB ALA 363 far 5 99 5 - 2.2-14.3 H ALA 63 - QB ALA 363 far 0 73 0 - 3.0-5.7 H HIS 51 - QB ALA 363 far 0 65 0 - 3.4-9.2 H ALA 63 - QB ALA 417 far 0 40 0 - 4.6-14.2 H GLU 90 - QB ALA 363 far 0 100 0 - 5.5-10.1 H ALA 117 - QB ALA 417 far 0 61 0 - 7.0-10.5 H HIS 51 - QB ALA 63 far 0 65 0 - 7.0-10.2 H ALA 117 - QB ALA 63 far 0 99 0 - 7.5-12.6 H GLY 94 - QB ALA 417 far 0 41 0 - 7.5-15.9 H ALA 63 - QB ALA 117 far 0 40 0 - 7.5-13.0 H GLY 94 - QB ALA 363 far 0 76 0 - 7.9-10.9 H GLU 90 - QB ALA 63 far 0 100 0 - 9.3-12.1 H GLY 94 - QB ALA 63 far 0 76 0 - 9.7-11.2 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 = 0.95: H THR 56 + QB ALA 55 OK 95 100 95 100 2.0-3.6 817=97, 153/2.9=49, 3.0/2106=42, 2096/1709=27...(10) H THR 56 - QB ALA 355 far 2 100 3 - 2.0-10.6 H HIS 51 - QB ALA 355 far 0 99 0 - 6.4-11.6 H HIS 51 - QB ALA 55 far 0 99 0 - 7.5-11.6 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 2.0-2.5 2.9=100 H GLU 54 - QB ALA 355 far 2 90 3 - 1.5-7.6 H ALA 55 - QB ALA 355 far 2 81 3 - 1.8-9.4 H GLU 53 - QB ALA 355 far 2 65 3 - 2.8-8.8 H GLU 54 - QB ALA 55 far 0 90 0 - 3.4-4.8 H GLU 53 - QB ALA 55 far 0 65 0 - 4.8-5.7 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.99 A increased from 3.54 A): 1 out of 10 assignments used, quality = 0.73: HB2 GLU 53 + QB ALA 55 OK 73 97 90 84 2.4-4.0 2096/1707=40, ~810=34, 2082/5.2=24, 802/7.9=12...(9) HB2 GLU 53 - QB ALA 355 far 5 97 5 - 1.4-9.7 QB ARG 123 - QB ALA 355 far 0 97 0 - 4.4-14.6 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 4.8-25.7 HB3 GLU 125 - QB ALA 355 far 0 63 0 - 4.9-21.9 QB ARG 123 - QB ALA 55 far 0 97 0 - 5.0-14.2 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 5.8-25.0 HG LEU 122 - QB ALA 55 far 0 60 0 - 8.5-18.2 HG LEU 122 - QB ALA 355 far 0 60 0 - 9.0-19.0 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 9.8-22.0 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 53 + QB ALA 55 poor 20 99 20 - 2.8-4.9 QG GLU 53 + QB ALA 355 far 5 99 5 - 1.7-8.2 HB2 GLU 60 + QB ALA 55 far 0 85 0 - 5.5-9.0 HB2 GLU 60 + QB ALA 355 far 0 85 0 - 6.0-11.6 Violated in 17 structures by 0.53 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.36: QD2 LEU 65 + QB ALA 395 OK 36 99 38 96 2.5-5.0 281/278=70, 8295=45, 2011/2008=37, 272/267=36...(10) QD2 LEU 65 - QB ALA 95 poor 18 99 35 51 1.8-4.8 8295=20, 2014/1714=14, 3229/3232=12, 2409/1728=10...(6) HG2 ARG 44 - QB ALA 95 far 0 95 0 - 6.6-14.1 HG2 ARG 44 - QB ALA 395 far 0 95 0 - 8.0-15.1 Violated in 6 structures by 0.14 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 95 far 15 98 15 - 1.6-5.4 QD1 LEU 65 + QB ALA 395 far 15 98 15 - 2.8-5.6 QD2 LEU 89 + QB ALA 395 far 0 71 0 - 4.7-10.2 QD2 LEU 89 + QB ALA 95 far 0 71 0 - 5.6-9.6 QD1 LEU 87 + QB ALA 95 far 0 76 0 - 9.9-12.1 Violated in 10 structures by 0.17 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 4.63 A increased from 3.70 A): 2 out of 4 assignments used, quality = 0.98: QB TYR 52 + QB ALA 395 OK 95 100 95 100 1.8-3.7 2059=100, 2.5/8166=82, 1114/2.9=55, 2.1/246=55...(15) QB TYR 52 + QB ALA 95 OK 70 100 85 83 1.8-5.2 2059=43, 2.1/246=35, 2063/8175=12, 2064/8176=11...(11) HB2 ASP 120 - QB ALA 95 far 0 92 0 - 9.2-13.2 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.54: HB2 PHE 50 + QB ALA 395 OK 36 97 38 100 1.8-5.9 2.5/278=95, 1.8/2008=77, 2012=47, 4.4/1723=45...(11) HB2 PHE 50 + QB ALA 95 OK 27 97 40 71 1.7-6.8 2012=36, 2359/8169=21, 4.4/267=14, 4.6/787=14...(7) HB2 PHE 47 - QB ALA 95 far 2 100 3 - 4.7-10.0 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 5.9-10.2 QD ARG 46 - QB ALA 95 far 0 90 0 - 9.9-13.4 QD ARG 46 - QB ALA 395 far 0 90 0 - 9.9-14.2 Violated in 3 structures by 0.09 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 = 0.99: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.2-5.0 4.9=100 HA3 GLY 94 + QB ALA 395 OK 35 98 40 89 2.8-5.8 5.3/3274=53, 3.4/8163=33, 2.9/1177=21, 3336/5.9=10...(14) HA LEU 62 + QB ALA 395 OK 23 90 40 64 3.3-5.7 4.9/3310=45, 2369/1711=17, 3.0/1726=9, 5.8/1725=7...(7) HD2 PRO 97 + QB ALA 395 OK 23 81 43 66 4.2-8.0 4.8/3311=22, 4.8/1721=12, 40/246=12, 3427/3.6=12...(10) HD2 PRO 97 + QB ALA 95 OK 22 81 30 93 4.7-5.9 6.4=54, 3413/5.7=41, 3426/8175=33, 3423/8176=28...(8) HD3 PRO 58 - QB ALA 95 poor 20 87 35 65 3.9-10.1 2162/3.6=18, 2160/8176=17, 2161/8175=16, 3341/5.0=11...(10) HA LEU 62 - QB ALA 95 poor 16 90 43 41 4.8-5.8 4.9/3310=20, 2369/8169=10, 3.0/1726=7, 2369/8295=6...(6) HD3 PRO 58 - QB ALA 395 poor 12 87 28 48 4.4-8.0 2161/246=18, 1751/5.5=18, 2061/2059=10, 40/246=6...(7) HA ARG 66 - QB ALA 95 far 0 100 0 - 7.5-11.3 HA GLU 113 - QB ALA 395 far 0 100 0 - 8.2-11.3 HA VAL 104 - QB ALA 395 far 0 100 0 - 8.5-14.7 HA GLU 113 - QB ALA 95 far 0 100 0 - 8.7-10.7 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.9-12.9 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.0-10.8 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.3-11.8 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 4.28 A increased from 3.60 A): 2 out of 6 assignments used, quality = 0.66: HA PHE 92 + QB ALA 95 OK 55 63 93 94 1.5-4.4 3232=42, 3240/8165=31, ~426=25, 3241/2.9=25...(14) HA PHE 92 + QB ALA 395 OK 24 63 48 81 2.1-5.6 5.3/3274=36, 3232=18, 3.0/1728=18, 5.6/1722=12...(14) HA GLU 90 - QB ALA 95 far 0 89 0 - 7.1-10.5 HA GLU 90 - QB ALA 395 far 0 89 0 - 7.9-11.1 HA ILE 100 - QB ALA 395 far 0 97 0 - 8.5-13.9 HA ILE 100 - QB ALA 95 far 0 97 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 1 out of 10 assignments used, quality = 0.28: HA TYR 52 + QB ALA 395 OK 28 73 40 94 3.0-5.0 2.5/2059=69, 3.7/246=36, ~1114=29, 6.0/2051=25...(8) HA TYR 52 - QB ALA 95 poor 17 73 23 - 3.5-6.3 HA PHE 50 - QB ALA 395 far 9 90 10 - 3.9-7.0 HA PHE 50 - QB ALA 95 far 9 90 10 - 4.2-7.3 HA ALA 63 - QB ALA 395 far 0 73 0 - 6.2-8.2 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.3-9.6 HA GLN 64 - QB ALA 395 far 0 100 0 - 6.8-9.0 HA ALA 63 - QB ALA 95 far 0 73 0 - 7.4-9.3 HA ALA 102 - QB ALA 395 far 0 99 0 - 8.9-14.3 HA ALA 102 - QB ALA 95 far 0 99 0 - 9.2-12.2 Violated in 6 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 395 far 10 100 10 - 1.9-6.1 HA HIS 51 + QB ALA 95 far 10 100 10 - 3.3-6.1 Violated in 15 structures by 0.57 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.23: HE22 GLN 91 + QB ALA 95 OK 23 99 30 76 3.1-6.2 1162=38, 446/2.9=32, 1.7/1064=26, 6.7/1728=11...(7) HE22 GLN 91 - QB ALA 395 far 7 99 8 - 3.0-7.5 Violated in 16 structures by 1.11 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 91 + QB ALA 395 far 8 65 13 - 2.6-8.1 HE21 GLN 91 + QB ALA 95 far 8 65 13 - 2.8-5.8 HE22 GLN 101 + QB ALA 95 far 2 93 3 - 4.1-6.5 HE22 GLN 101 + QB ALA 395 far 2 93 3 - 4.1-8.4 HE22 GLN 105 + QB ALA 395 far 0 100 0 - 6.1-12.4 HE22 GLN 105 + QB ALA 95 far 0 100 0 - 6.4-11.2 Violated in 8 structures by 0.11 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.69 A increased from 3.48 A): 4 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 98 98 100 100 1.5-3.7 3.6=100 H LEU 96 + QB ALA 395 OK 33 98 53 64 1.6-5.6 1188/5.5=15, 4.6/8163=14, 459/2.1=13, 4.9/3311=11...(14) QD PHE 92 + QB ALA 95 OK 30 68 58 75 2.8-4.3 2.2/160=27, 3.7/1716=27, 4.5/1728=13, 432/1177=11...(11) QD PHE 92 + QB ALA 395 OK 25 68 48 78 2.4-6.1 445/2.9=24, 2.2/1722=24, 1864/3274=20, 3.7/1716=12...(15) HE22 GLN 59 - QB ALA 395 far 0 57 0 - 4.1-9.9 HE22 GLN 59 - QB ALA 95 far 0 57 0 - 6.3-9.4 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 395 OK 42 100 43 100 1.5-4.4 278=97, 2.2/1723=38, 2.5/2008=30, 281/1711=23...(10) QD PHE 50 - QB ALA 95 poor 20 100 20 - 1.7-5.8 QE PHE 92 - QB ALA 395 poor 19 78 48 51 1.8-7.1 130/5.7=13, ~445=9, 160=9, 2.2/1721=7...(11) QE PHE 92 - QB ALA 95 far 0 78 0 - 3.5-5.4 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 4.5-9.0 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 5.3-8.7 Violated in 3 structures by 0.10 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.42: QE PHE 50 + QB ALA 395 OK 42 89 48 99 2.0-4.5 2.2/278=85, 267=67, 4.4/2008=32, 262/2059=32...(10) QE PHE 50 - QB ALA 95 poor 13 89 25 59 2.4-6.2 267=21, 4.4/1714=14, 272/8169=14, 262/2059=12...(7) Violated in 2 structures by 0.04 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 12 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.6 2.9=100 H ALA 95 - QB ALA 395 poor 18 93 40 49 2.0-3.4 1112/5.5=12, 1111=12, 1113/5.5=8, 431/1177=7...(11) HE21 GLN 59 - QB ALA 395 far 2 97 3 - 2.9-10.8 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 3.6-6.1 H GLY 57 - QB ALA 395 far 0 96 0 - 3.6-7.4 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 4.1-7.9 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 4.3-7.7 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 5.0-8.4 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 5.3-9.5 H GLY 57 - QB ALA 95 far 0 96 0 - 5.5-9.2 H PHE 47 - QB ALA 95 far 0 78 0 - 6.9-11.3 H PHE 47 - QB ALA 395 far 0 78 0 - 7.6-12.0 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.58 A increased from 4.07 A): 3 out of 8 assignments used, quality = 0.96: H GLY 94 + QB ALA 95 OK 91 99 93 100 3.5-4.8 431/2.9=87, 1177=73, 434/2.1=54, 435/3232=26...(15) H GLY 94 + QB ALA 395 OK 36 99 38 96 3.4-5.4 3.6/3274=62, 130/160=28, 423/8163=26, 1177=25...(19) H ALA 61 + QB ALA 395 OK 28 81 50 70 1.3-3.6 2.9/3310=56, 869/278=19, 4.5/1726=5, 869/160=4...(6) H ALA 61 - QB ALA 95 poor 14 81 48 38 3.2-5.1 2.9/3310=25, 869/8165=6, 4.5/1726=4, 869/160=3...(6) H GLU 90 - QB ALA 95 far 0 81 0 - 6.1-9.8 H GLU 90 - QB ALA 395 far 0 81 0 - 6.6-10.7 H ALA 117 - QB ALA 395 far 0 99 0 - 7.6-12.1 H ALA 117 - QB ALA 95 far 0 99 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 5.50 A increased from 4.90 A): 5 out of 8 assignments used, quality = 0.97: H LEU 93 + QB ALA 95 OK 88 96 93 100 4.1-5.8 3.6/1716=57, 4.5/1177=51, 439/2.9=49, 3309/4.9=35...(20) H LEU 93 + QB ALA 395 OK 43 96 45 99 3.7-7.1 2.9/3274=89, 439/2.9=26, 3.6/1716=25, 4.6/1728=23...(20) H LEU 62 + QB ALA 395 OK 29 68 53 80 1.8-4.4 3.6/3310=62, 187/160=13, 4.5/1725=11, 3242/3232=10...(10) H LEU 62 + QB ALA 95 OK 22 68 48 67 3.1-5.8 80/278=27, 3.6/3310=27, 187/160=10, 187/160=7...(10) H GLN 64 + QB ALA 395 OK 20 89 35 66 4.5-7.1 80/278=41, 7.7/1711=23, 8.4/3310=20, 6.8/1715=4 H GLN 64 - QB ALA 95 far 2 89 3 - 5.2-8.0 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 6.7-9.6 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 7.5-9.4 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 10 100 10 - 2.7-7.0 H TYR 52 + QB ALA 395 far 7 100 8 - 2.5-6.0 Violated in 15 structures by 0.63 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 2 out of 2 assignments used, quality = 0.78: H PHE 92 + QB ALA 95 OK 61 98 63 100 3.6-6.1 426/2.9=69, 3.0/1716=62, 6.7/1719=44, ~449=44...(15) H PHE 92 + QB ALA 395 OK 44 98 48 95 4.3-6.5 6.4/3274=47, 2409/1711=29, 3.0/1716=27, 426/8163=21...(17) Violated in 6 structures by 0.03 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 4.02 A increased from 3.38 A): 1 out of 10 assignments used, quality = 0.90: HB3 ARG 78 + QG2 VAL 77 OK 90 98 93 99 1.9-3.8 2.9/2817=59, 1026/1738=51, 2.9/2786=50, 1645/1730=44...(12) ?HB3 LEU 73 - QG2 VAL 77 poor 14 60 23 - 3.0-5.9 HB3 LYS 80 - QG2 VAL 377 far 6 81 8 - 3.9-9.0 HG3 ARG 70 - QG2 VAL 377 far 0 98 0 - 5.0-7.6 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 6.1-11.1 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 6.8-10.1 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 7.0-9.3 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 7.7-14.0 HB3 LEU 68 - QG2 VAL 77 far 0 100 0 - 9.6-13.6 Violated in 6 structures by 0.04 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.33 A increased from 2.96 A): 1 out of 15 assignments used, quality = 0.62: QE MET 83 + QG2 VAL 77 OK 62 73 93 92 1.5-3.2 1638/2.1=54, 1018/1737=42, 1025/1738=37, 1645/1729=25...(10) HG2 ARG 78 - QG2 VAL 77 poor 17 85 20 - 2.4-5.1 QD LYS 80 - QG2 VAL 377 far 12 99 13 - 1.5-5.8 ?HB3 LEU 73 - QG2 VAL 77 far 5 29 18 - 3.0-5.9 QB LEU 84 - QG2 VAL 377 far 2 99 3 - 3.0-7.4 QE MET 83 - QG2 VAL 377 far 0 73 0 - 3.8-6.5 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 4.3-7.0 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 4.8-7.9 HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 4.9-6.4 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 5.2-12.4 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 5.9-8.7 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 7.4-12.2 HB2 LEU 45 - QG2 VAL 77 far 0 99 0 - 7.8-15.2 HB2 LEU 86 - QG2 VAL 377 far 0 92 0 - 8.4-14.5 Violated in 6 structures by 0.13 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: QB GLU 76 + QG2 VAL 377 poor 20 100 20 - 1.7-10.5 QG PRO 75 + QG2 VAL 377 far 17 99 18 - 1.5-8.1 HB2 GLU 81 + QG2 VAL 377 far 4 81 5 - 3.5-11.5 QB GLN 82 + QG2 VAL 77 far 0 99 0 - 3.8-8.3 QG PRO 75 + QG2 VAL 77 far 0 99 0 - 4.0-6.6 QB GLU 76 + QG2 VAL 77 far 0 100 0 - 4.3-5.8 QB ARG 70 + QG2 VAL 77 far 0 93 0 - 4.9-8.6 QB ARG 70 + QG2 VAL 377 far 0 93 0 - 5.9-7.5 QB GLN 82 + QG2 VAL 377 far 0 99 0 - 6.5-10.3 HB2 GLU 81 + QG2 VAL 77 far 0 81 0 - 7.9-11.7 Violated in 7 structures by 0.17 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 12 95 13 - 1.5-5.9 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 3.8-10.0 HG3 GLU 41 - QG2 VAL 77 far 0 95 0 - 5.3-14.3 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 5.6-11.8 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 6.3-9.4 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 8.1-11.1 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 377 far 0 76 0 - 4.9-8.5 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 5.6-8.3 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 6.6-10.6 Violated in 20 structures by 2.02 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 - 9.3-15.3 Violated in 20 structures by 8.37 A. Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.31: HD2 PRO 75 + QG2 VAL 77 OK 31 99 35 89 4.0-6.5 304/1737=53, 313/1739=52, 310/1741=40, ~3146=20 HD2 PRO 75 - QG2 VAL 377 poor 20 99 20 - 2.0-7.0 HB3 SER 79 - QG2 VAL 77 far 15 97 15 - 3.8-7.9 HB3 SER 79 - QG2 VAL 377 far 0 97 0 - 5.5-10.3 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 6.3-8.9 HA GLN 71 - QG2 VAL 377 far 0 63 0 - 7.6-11.0 Violated in 12 structures by 0.66 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 poor 7 99 23 30 2.5-10.5 3.0/1741=21, ~1007=6, ~2770=5 HA GLU 76 - QG2 VAL 77 far 0 99 0 - 5.1-5.9 HA3 GLY 39 - QG2 VAL 77 far 0 97 0 - 5.7-13.2 HA LEU 86 - QG2 VAL 77 far 0 97 0 - 6.2-12.4 HA GLU 67 - QG2 VAL 377 far 0 96 0 - 8.8-12.7 HA LEU 86 - QG2 VAL 377 far 0 97 0 - 9.3-13.8 HA GLU 67 - QG2 VAL 77 far 0 96 0 - 9.7-14.1 Violated in 10 structures by 0.43 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 2 assignments used, quality = 0.39: H VAL 77 + QG2 VAL 77 OK 39 99 40 98 2.3-3.9 2763/2.1=47, 4.0=46, 2774/2.1=45, 295/1738=35...(13) H VAL 77 - QG2 VAL 377 far 5 99 5 - 3.0-8.9 Violated in 19 structures by 0.44 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 = 0.82: H ARG 78 + QG2 VAL 77 OK 82 93 88 100 1.5-3.7 4.3=74, 295/1737=68, 2764/2.1=68, 1025/1730=59...(15) H LEU 84 - QG2 VAL 77 far 7 99 8 - 3.5-6.6 H LEU 84 - QG2 VAL 377 far 0 99 0 - 4.1-8.1 H ARG 78 - QG2 VAL 377 far 0 93 0 - 4.7-8.9 Violated in 6 structures by 0.09 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 5.32 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.85: H ARG 74 + QG2 VAL 77 OK 85 98 90 96 1.4-5.6 313/1735=65, 1004/2.1=45, 292/1741=41, 996/1730=35...(6) H ARG 74 - QG2 VAL 377 far 2 98 3 - 5.4-8.4 Violated in 2 structures by 0.07 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 2 assignments used, quality = 0.30: H GLU 76 + QG2 VAL 77 OK 30 100 30 99 3.7-5.6 294/1737=76, 1007/2.1=67, 306/1738=40, 310/1735=38...(11) H GLU 76 - QG2 VAL 377 poor 15 100 23 65 1.6-9.2 3.0/1736=61, 1007/2.1=10 Violated in 20 structures by 1.18 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 - 3.7-5.6 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 1 out of 12 assignments used, quality = 0.93: HB3 LEU 96 + QD2 LEU 96 OK 93 98 95 99 2.0-3.0 3.1=95, 3317/2.1=62, 4.8/3327=20, 4.8/3413=20...(13) HB3 LEU 96 - QD2 LEU 396 far 7 98 8 - 2.4-6.4 QG2 ILE 100 - QD2 LEU 96 far 5 97 5 - 2.9-6.0 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 4.3-7.5 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 4.5-8.5 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 5.3-8.4 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 5.4-8.2 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.4-7.4 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 6.2-11.2 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 6.4-11.2 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 7.2-10.4 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 7.3-12.5 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.4-3.4 3949=100, 3951/2.1=70, 2.1/1753=64, 3952/2.1=44...(13) QG1 VAL 119 - QD2 LEU 396 far 0 100 0 - 3.8-7.7 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 8.0-12.9 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 9.3-12.1 Violated in 1 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 11 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 0 98 0 - 4.1-6.8 HG LEU 96 - QD2 LEU 396 far 0 97 0 - 4.2-7.4 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 4.3-8.0 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 7.3-13.3 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.8-11.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.2-11.2 QB ARG 66 - QD2 LEU 396 far 0 76 0 - 9.1-14.4 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 9.2-13.7 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 9.6-12.8 HB2 ARG 124 - QD2 LEU 396 far 0 95 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.70 A increased from 4.17 A): 5 out of 14 assignments used, quality = 0.98: HG3 GLN 101 + QD2 LEU 96 OK 84 99 85 100 1.9-5.6 4092/2.1=79, ~3503=62, 3.8/1752=53, 3.0/4060=47...(34) HB3 PRO 58 + QD2 LEU 396 OK 64 93 70 98 0.8-6.2 2140/1753=64, 2139/3949=61, 3.0/1751=26, ~3324=19...(22) HB3 PRO 58 + QD2 LEU 96 OK 40 93 63 68 1.4-5.7 2175/167=14, 3.0/1751=12, 2173/8182=11, 3345/3.7=10...(16) HB2 GLN 101 + QD2 LEU 96 OK 35 100 35 100 3.0-5.8 4062/2.1=77, 3.0/1752=60, 4060=57, ~3513=56...(35) HB3 PRO 97 + QD2 LEU 96 OK 20 68 30 100 3.7-5.8 3.0/3327=77, 3.0/3413=74, 2.3/1748=67, 2.3/3410=64...(15) HB3 PRO 97 - QD2 LEU 396 far 12 68 18 - 4.4-10.0 HG3 GLN 101 - QD2 LEU 396 poor 10 99 23 46 3.4-10.2 3.5/1202=13, 1.8/3505=13, 4101/1189=12, 4090/910=9...(6) QB GLU 99 - QD2 LEU 96 far 2 92 3 - 4.5-8.0 HB2 GLN 101 - QD2 LEU 396 far 0 100 0 - 5.0-10.2 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 7.0-9.6 QG PRO 126 - QD2 LEU 396 far 0 99 0 - 8.3-18.1 HB2 GLU 125 - QD2 LEU 396 far 0 100 0 - 8.5-19.0 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 8.7-16.2 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.99 A increased from 4.44 A): 1 out of 9 assignments used, quality = 0.72: HG2 PRO 97 + QD2 LEU 96 OK 72 85 85 100 2.9-4.9 2.3/3327=92, 2.3/3413=89, 1.8/3410=77, 3411=76...(18) HG2 PRO 97 - QD2 LEU 396 far 0 85 0 - 5.4-8.4 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 7.5-10.7 HB VAL 88 - QD2 LEU 396 far 0 83 0 - 8.3-14.6 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 8.6-12.1 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.6-13.5 QG GLU 125 - QD2 LEU 396 far 0 100 0 - 8.6-17.0 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.1-11.6 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 9.9-14.2 Violated in 7 structures by 0.14 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 4 assignments used, quality = 0.40: QB TYR 52 + QD2 LEU 396 OK 40 100 40 100 2.1-6.9 2.1/252=90, 2060=85, ~251=47, 2059/5.5=35...(13) QB TYR 52 - QD2 LEU 96 far 10 100 10 - 3.7-6.2 HB2 ASP 120 - QD2 LEU 396 far 0 85 0 - 5.3-12.6 HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 5.5-7.9 Violated in 9 structures by 0.78 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 3 out of 18 assignments used, quality = 0.91: HD2 PRO 97 + QD2 LEU 96 OK 79 93 85 100 1.7-4.3 3413=66, 1.8/3327=66, 3412/3472=41, 2.3/1748=39...(17) HD3 PRO 58 + QD2 LEU 396 OK 47 97 58 84 1.4-4.8 2156/1753=41, 3483/3464=19, 40/252=17, 3.0/8178=14...(17) HD3 PRO 58 + QD2 LEU 96 OK 22 97 43 53 2.4-8.8 40/252=12, 3341/3.7=8, 3.0/8178=8, 2162/4.9=8...(13) HA3 GLY 94 - QD2 LEU 396 far 11 90 13 - 2.8-11.2 HD2 PRO 97 - QD2 LEU 396 far 0 93 0 - 3.9-7.9 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 4.1-8.5 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 4.4-9.6 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 4.9-7.9 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.4-7.7 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 5.9-13.5 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 6.1-10.4 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 6.6-10.4 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.6-9.8 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 8.1-11.9 HD2 PRO 126 - QD2 LEU 396 far 0 87 0 - 9.4-18.7 HD2 PRO 126 - QD2 LEU 96 far 0 87 0 - 9.4-16.4 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.6-15.2 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.7-12.8 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 = 0.97: HA GLN 101 + QD2 LEU 96 OK 97 99 98 100 2.3-4.9 3500/2.1=95, 3502=82, 3509/3.1=81, 3501/3592=70...(31) HA GLN 101 - QD2 LEU 396 far 0 99 0 - 5.5-9.2 Violated in 2 structures by 0.01 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 1.5-3.3 3949/2.1=71, 2.1/3956=58, 2.1/1754=47, ~3951=40...(14) QD2 LEU 96 - QG2 VAL 419 far 12 100 13 - 2.6-7.1 Violated in 0 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.94 A increased from 3.51 A): 1 out of 2 assignments used, quality = 0.80: QD1 LEU 96 + QG2 VAL 119 OK 80 95 85 100 1.6-4.6 2.1/1753=81, 3319/2.1=80, 2.1/3956=73, ~3949=51...(13) QD1 LEU 96 - QG2 VAL 419 poor 14 95 40 36 2.5-8.0 3513/3955=11, 3.7/1760=10, 8238/2.1=7, 4.9/3976=7...(7) Violated in 4 structures by 0.10 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 11 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 37 100 43 88 1.2-6.7 2.3/2140=33, 2.3/2131=32, 2.3/1758=31, 2.3/1760=26...(8) HG2 PRO 58 - QG2 VAL 119 far 15 100 15 - 1.6-6.7 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 3.5-7.6 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 4.4-10.5 HB VAL 119 - QG2 VAL 419 far 0 100 0 - 4.9-9.3 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 5.0-10.8 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 5.7-11.1 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.2-10.6 HB2 GLN 64 - QG2 VAL 419 far 0 89 0 - 8.6-15.3 HG3 GLU 114 - QG2 VAL 419 far 0 100 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.99 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.70: QD ARG 123 + QG2 VAL 119 OK 70 85 100 82 3.2-4.9 4027/1761=59, 4040/8189=43, 7.7/3978=23 QD ARG 123 - QG2 VAL 419 far 0 85 0 - 6.6-9.4 Violated in 1 structures by 0.00 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 2.4-3.2 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 6.6-10.4 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.39: HD3 PRO 58 + QG2 VAL 419 OK 39 93 43 99 1.5-5.4 2156=71, 1.8/2145=55, 3.0/2140=53, 3.0/2131=52...(11) HD3 PRO 58 - QG2 VAL 119 far 14 93 15 - 2.2-7.7 HD3 PRO 98 - QG2 VAL 419 lone 7 99 50 14 2.1-14.8 1.8/1759=9, 6.8/1760=3, ~1119=2 HD2 PRO 97 - QG2 VAL 119 far 2 97 3 - 3.3-7.4 HD2 PRO 97 - QG2 VAL 419 far 2 97 3 - 3.5-10.4 HA GLU 54 - QG2 VAL 419 far 0 100 0 - 4.6-10.4 HA GLU 54 - QG2 VAL 119 far 0 100 0 - 4.8-10.5 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 6.9-14.5 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 7.3-10.3 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 7.5-13.3 QA GLY 128 - QG2 VAL 419 far 0 98 0 - 9.4-19.3 Violated in 16 structures by 0.99 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.25 A increased from 4.00 A): 1 out of 7 assignments used, quality = 0.71: HA ALA 116 + QG2 VAL 119 OK 71 93 85 89 1.5-4.4 3959/2.1=58, 624/806=55, 6.9/8191=19, 584/3979=15...(6) HD2 PRO 98 - QG2 VAL 419 poor 11 95 50 22 3.2-14.1 1.8/1758=14, 6.8/1760=5, ~1119=3, 7.8/1754=2 HA ALA 115 - QG2 VAL 119 far 3 68 5 - 4.0-7.0 HA ALA 116 - QG2 VAL 419 far 2 93 3 - 3.1-8.7 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 6.8-9.8 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 7.1-10.2 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 9.5-13.3 Violated in 2 structures by 0.01 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 10 assignments used, quality = 0.47: HD2 PRO 58 + QG2 VAL 419 OK 47 99 48 100 1.3-6.7 1.8/2156=72, 2145=70, 3.0/2140=60, 3.0/2131=59...(11) HD2 PRO 58 - QG2 VAL 119 far 15 99 15 - 1.7-7.5 HA LEU 96 - QG2 VAL 419 poor 12 85 38 36 3.4-10.0 3.0/3976=11, 3.7/1754=8, 3341/2156=7, 3345/2140=5...(7) HA LEU 96 - QG2 VAL 119 far 4 85 5 - 4.2-7.1 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.2-8.8 HA TYR 52 - QG2 VAL 419 far 0 90 0 - 6.2-9.8 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 6.9-14.3 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 7.2-13.3 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 7.6-10.1 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 9.7-13.8 Violated in 14 structures by 1.58 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.87: HA ASP 120 + QG2 VAL 119 OK 87 89 100 99 2.7-3.1 3.0/806=65, 3.0/1488=46, 3.0/3957=46, 5.6=36...(9) HA ASP 120 - QG2 VAL 419 far 0 89 0 - 6.1-10.6 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 7.0-11.4 Violated in 0 structures by 0.00 A. Peak 1762 from c13no.peaks (-0.62, -0.65, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 73 + QD2 LEU 73 OK 91 91 - 100 Peak 1763 from c13no.peaks (4.31, 1.28, 22.46 ppm; 2.81 A): 1 out of 8 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HB THR 56 - QG2 THR 356 far 2 81 3 - 1.7-11.3 HA ALA 61 - QG2 THR 56 far 0 100 0 - 4.0-7.1 HA ALA 61 - QG2 THR 356 far 0 100 0 - 4.7-9.5 HA ARG 123 - QG2 THR 56 far 0 92 0 - 7.2-17.8 HA ARG 123 - QG2 THR 356 far 0 92 0 - 7.7-17.0 HA LEU 122 - QG2 THR 356 far 0 100 0 - 9.6-17.2 HA LEU 122 - QG2 THR 56 far 0 100 0 - 10.0-18.6 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): 2 out of 12 assignments used, quality = 0.53: HD3 PRO 58 + QG2 THR 56 OK 40 81 50 99 4.9-6.2 4.8/827=70, 859/865=53, 7.1/111=44, 7.4=42...(9) HD2 PRO 97 + QG2 THR 356 OK 22 87 33 77 4.3-8.0 3428/827=55, 40/248=27, 2085/2078=21, 979/7.6=4...(7) HA GLU 54 - QG2 THR 56 poor 20 100 20 - 4.5-7.1 HD3 PRO 58 - QG2 THR 356 far 10 81 13 - 3.6-8.8 HA GLU 54 - QG2 THR 356 far 7 100 8 - 4.0-9.7 HD2 PRO 126 - QG2 THR 356 far 2 93 3 - 4.7-23.7 HD2 PRO 97 - QG2 THR 56 far 2 87 3 - 4.8-9.3 QA GLY 128 - QG2 THR 356 far 0 100 0 - 6.2-24.6 HA ARG 48 - QG2 THR 356 far 0 100 0 - 6.4-12.8 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 7.0-11.6 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 7.5-14.2 HA ARG 48 - QG2 THR 56 far 0 100 0 - 8.5-13.1 Violated in 10 structures by 0.23 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 1.6-3.4 2229=72, 1.8/2231=68, 3.0/1767=60, 3.0/2236=52...(13) HG3 GLU 60 - QG2 THR 356 far 10 81 13 - 1.8-10.7 HB2 PRO 58 - QG2 THR 356 far 0 87 0 - 4.3-9.5 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.8-7.8 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 7.5-11.2 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 7.8-15.1 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 8.6-12.7 HG2 GLU 67 - QG2 THR 356 far 0 100 0 - 9.0-13.5 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 9 assignments used, quality = 0.95: QG GLU 53 + QG2 THR 56 OK 84 100 85 100 1.7-3.9 2078=71, 2103/2.1=56, 2.5/2081=45, 814/818=36...(14) HB2 GLU 60 + QG2 THR 56 OK 70 76 93 99 1.7-3.7 1.8/1767=73, 2236=56, 3.0/1765=51, 3.0/2231=47...(12) HB2 GLU 60 - QG2 THR 356 far 8 76 10 - 2.8-9.1 QG GLU 53 - QG2 THR 356 far 2 100 3 - 3.0-7.9 HB3 GLN 64 - QG2 THR 356 far 0 99 0 - 5.3-12.2 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 5.8-9.3 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.5-10.9 QB GLU 67 - QG2 THR 356 far 0 65 0 - 8.9-13.7 HB2 LEU 118 - QG2 THR 356 far 0 63 0 - 9.5-17.3 Violated in 1 structures by 0.01 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 1 out of 13 assignments used, quality = 0.85: HB3 GLU 60 + QG2 THR 56 OK 85 98 88 99 1.4-3.8 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(12) HB2 GLU 53 - QG2 THR 56 far 14 78 18 - 1.6-5.4 HB3 GLU 60 - QG2 THR 356 far 10 98 10 - 2.2-8.5 HB2 GLU 53 - QG2 THR 356 far 2 78 3 - 3.6-9.4 QB ARG 123 - QG2 THR 56 far 0 78 0 - 4.6-14.6 QB GLU 54 - QG2 THR 356 far 0 78 0 - 5.0-9.3 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.3-7.1 HB3 PRO 126 - QG2 THR 356 far 0 93 0 - 5.4-24.6 QB ARG 123 - QG2 THR 356 far 0 78 0 - 5.5-14.2 HB2 GLU 113 - QG2 THR 356 far 0 81 0 - 8.3-17.1 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 9.4-13.9 HB3 PRO 98 - QG2 THR 56 far 0 99 0 - 9.6-16.2 HG LEU 93 - QG2 THR 356 far 0 100 0 - 10.0-14.2 Violated in 3 structures by 0.08 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 61 + QG2 THR 356 far 6 76 8 - 3.1-7.0 QB ALA 61 + QG2 THR 56 far 4 76 5 - 3.1-6.2 HB3 GLU 125 + QG2 THR 356 far 0 85 0 - 5.4-21.5 HB2 ARG 124 + QG2 THR 356 far 0 85 0 - 6.6-19.7 HB3 GLU 113 + QG2 THR 356 far 0 100 0 - 7.9-16.7 HG LEU 122 + QG2 THR 356 far 0 87 0 - 8.1-17.4 HG LEU 122 + QG2 THR 56 far 0 87 0 - 8.2-17.8 HB2 ARG 124 + QG2 THR 56 far 0 85 0 - 8.4-19.3 QB ARG 46 + QG2 THR 356 far 0 99 0 - 8.5-12.6 HG LEU 118 + QG2 THR 356 far 0 87 0 - 9.1-16.7 QB ARG 46 + QG2 THR 56 far 0 99 0 - 9.2-13.2 Violated in 19 structures by 0.90 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.82: QE TYR 52 + QG2 THR 56 OK 82 100 83 100 3.6-6.2 2.2/248=77, 2087/2078=60, 400/827=54, 6.6/1775=42...(12) QE TYR 52 - QG2 THR 356 far 12 100 13 - 2.6-6.9 Violated in 10 structures by 0.25 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 = 0.84: HE22 GLN 64 + QG2 THR 56 OK 84 99 85 100 2.8-5.8 928=98, 923/1765=85, 1.7/919=82, 925/2233=45 HE22 GLN 64 - QG2 THR 356 far 10 99 10 - 3.2-12.2 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.4-10.5 HZ PHE 92 - QG2 THR 356 far 0 65 0 - 7.5-11.0 Violated in 5 structures by 0.18 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: QE PHE 47 + QG2 THR 356 far 0 76 0 - 8.0-11.3 QE PHE 47 + QG2 THR 56 far 0 76 0 - 8.0-12.2 H ILE 100 + QG2 THR 356 far 0 90 0 - 8.5-12.5 H ILE 100 + QG2 THR 56 far 0 90 0 - 8.8-12.9 Violated in 20 structures by 3.74 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 3 assignments used, quality = 0.00: HE21 GLN 64 + QG2 THR 56 far 13 76 18 - 3.3-6.1 HE21 GLN 64 + QG2 THR 356 far 2 76 3 - 3.4-11.0 H PHE 47 + QG2 THR 356 far 0 71 0 - 9.9-14.4 Violated in 19 structures by 1.34 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.91 A increased from 3.68 A): 1 out of 8 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.9-3.8 4.0=94, 3.0/111=75, 2119/2.1=68, 4.6/827=38...(11) H HIS 51 - QG2 THR 56 poor 19 83 23 - 2.6-7.6 H HIS 51 - QG2 THR 356 far 8 83 10 - 2.9-7.3 H THR 56 - QG2 THR 356 far 5 60 8 - 2.6-10.9 H ALA 117 - QG2 THR 356 far 0 92 0 - 6.1-14.6 H ALA 63 - QG2 THR 56 far 0 89 0 - 6.1-8.1 H ALA 63 - QG2 THR 356 far 0 89 0 - 6.5-10.3 H ALA 117 - QG2 THR 56 far 0 92 0 - 9.9-14.0 Violated in 0 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 56 poor 16 78 20 - 4.0-7.3 HE1 HIS 51 + QG2 THR 356 far 4 78 5 - 4.4-9.5 H LEU 62 + QG2 THR 56 far 0 90 0 - 5.3-7.6 H LEU 62 + QG2 THR 356 far 0 90 0 - 5.8-9.7 H GLN 64 + QG2 THR 356 far 0 99 0 - 5.9-10.8 H GLN 64 + QG2 THR 56 far 0 99 0 - 6.3-8.4 H LEU 93 + QG2 THR 356 far 0 100 0 - 8.8-11.1 H LEU 93 + QG2 THR 56 far 0 100 0 - 9.9-13.3 Violated in 10 structures by 0.29 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.91: H GLU 53 + QG2 THR 56 OK 91 95 98 98 1.7-4.7 2093/2078=64, 4.0/2081=58, 4.0/2082=44, 61/248=41...(9) H GLU 53 - QG2 THR 356 far 14 95 15 - 2.3-7.4 H GLU 54 - QG2 THR 56 far 10 100 10 - 4.4-6.5 H GLU 54 - QG2 THR 356 far 5 100 5 - 4.3-8.4 Violated in 1 structures by 0.04 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.86: H GLU 60 + QG2 THR 56 OK 86 99 88 100 3.2-4.9 865=99, 2251/1767=78, 2250/2236=72, 2245/2231=55...(7) H GLU 60 - QG2 THR 356 far 5 99 5 - 3.1-7.1 Violated in 5 structures by 0.07 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 28 99 33 85 1.5-3.9 3115/8271=25, 2997/3067=25, 8280/3134=20, 1930=19...(22) ?HB3 LEU 73 + QD2 LEU 73 OK 26 39 100 66 2.0-2.4 210/211=14, 1915/2.1=13, 755/106=12, 206/207=12...(12) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 3.9-7.9 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 6.2-9.6 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 7.8-9.9 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.4-11.1 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 3 out of 8 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.0-2.4 1894=78, 1895/2.1=75, 1896/2.1=74, 1911/3.1=68...(17) QD2 LEU 87 + QD2 LEU 73 OK 82 87 95 99 1.4-3.6 3134=54, 2.1/3133=45, ~3115=35, 3090/207=28...(30) QD2 LEU 87 + QD2 LEU 373 OK 52 87 60 100 1.7-4.1 8229/2.1=69, 8223/2.1=53, 8222=47, 2.1/8271=46...(22) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 7.0-9.8 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.4-11.7 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 8.1-10.3 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 4 assignments used, quality = 0.43: ?HB3 LEU 73 + QD2 LEU 73 OK 43 87 100 50 2.0-2.4 191/198=21, 998/1001=13, 853/2.1=9, 3169/3133=6...(7) HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 6.7-12.3 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 8.1-12.5 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.97 A increased from 3.35 A): 4 out of 17 assignments used, quality = 0.98: QB LEU 84 + QD2 LEU 73 OK 85 87 98 100 1.4-4.1 2999/3.1=61, 2.3/3067=57, 2938=54, 2998/8187=41...(36) QE MET 83 + QD2 LEU 73 OK 60 100 60 100 1.7-4.7 1635/2.1=89, 2937=61, 1636/3067=54, 3.3/2956=44...(22) QB LEU 84 + QD2 LEU 373 OK 43 87 50 99 1.8-3.5 2.3/3067=71, ~8312=54, 8272/8271=30, 2938=27...(27) HG2 ARG 70 + QD2 LEU 373 OK 26 62 48 89 1.9-4.4 3646/3.1=61, ~2572=37, ~2567=23, 2574/3067=11...(10) HG2 ARG 70 - QD2 LEU 73 far 6 62 10 - 2.3-7.2 HB3 ARG 74 - QD2 LEU 73 far 2 70 3 - 3.9-6.6 HB3 ARG 74 - QD2 LEU 373 far 2 70 3 - 4.0-8.4 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 4.3-9.7 QE MET 83 - QD2 LEU 373 far 0 100 0 - 4.6-6.6 HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 5.2-7.1 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 5.4-8.9 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 6.4-8.5 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 6.9-10.9 HB3 GLU 41 - QD2 LEU 373 far 0 75 0 - 8.4-12.0 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 9.2-12.5 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 9.3-12.3 QB ARG 48 - QD2 LEU 373 far 0 96 0 - 9.8-13.9 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): 1 out of 5 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 3.1-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 far 15 99 15 - 3.0-6.7 HD2 ARG 70 - QD2 LEU 373 far 15 99 15 - 3.1-5.8 HA LEU 73 - QD2 LEU 373 far 0 100 0 - 5.0-8.1 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 8.4-12.0 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 3 assignments used, quality = 0.32: HA MET 83 + QD2 LEU 73 OK 32 92 35 100 2.6-5.3 2973=91, 3062/3068=60, 3.0/2970=41, 3.8/2956=39...(18) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 5.0-10.9 HA MET 83 - QD2 LEU 373 far 0 92 0 - 6.6-8.3 Violated in 9 structures by 0.25 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 67 + QD2 LEU 373 far 17 99 18 - 4.4-8.1 HA GLU 67 + QD2 LEU 73 far 5 99 5 - 4.7-9.9 HA LEU 86 + QD2 LEU 73 far 0 89 0 - 5.5-7.0 HA GLU 76 + QD2 LEU 73 far 0 93 0 - 6.4-9.5 HA GLU 76 + QD2 LEU 373 far 0 93 0 - 6.7-11.0 HA3 GLY 39 + QD2 LEU 73 far 0 99 0 - 6.7-12.2 HA LEU 86 + QD2 LEU 373 far 0 89 0 - 7.0-9.6 Violated in 5 structures by 0.02 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.89 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.67: H LEU 86 + QD2 LEU 73 OK 67 72 93 100 3.7-5.0 1101=73, 4.8/3068=68, 4.6/1102=54, 5.3/3066=47...(15) HD1 TRP 72 - QD2 LEU 73 far 2 96 3 - 4.4-7.0 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 5.8-10.1 H LEU 86 - QD2 LEU 373 far 0 72 0 - 5.8-7.7 HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 6.8-9.5 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 7.7-9.8 Violated in 1 structures by 0.01 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 10 assignments used, quality = 0.92: HZ2 TRP 72 + QD2 LEU 73 OK 79 99 80 100 2.6-4.4 198=77, 2.5/207=74, 191/3.1=56, 4.3/218=45...(17) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 1.6-2.9 2.4/218=66, 207=65, 2.5/198=61, 4.3/211=43...(24) HH2 TRP 72 - QD2 LEU 373 poor 18 64 28 - 2.8-7.6 HZ2 TRP 72 - QD2 LEU 373 far 7 99 8 - 3.8-8.3 H TRP 72 - QD2 LEU 73 far 7 70 10 - 3.3-5.4 H TRP 72 - QD2 LEU 373 far 0 70 0 - 5.1-7.4 H GLU 67 - QD2 LEU 73 far 0 87 0 - 5.9-9.3 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 6.0-8.1 H GLU 67 - QD2 LEU 373 far 0 87 0 - 6.1-8.1 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 6.9-8.9 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 = 0.97: H LEU 87 + QD2 LEU 73 OK 97 100 98 100 3.4-4.6 1102=100, 5.0/3068=61, 1104/3133=60, 359/1101=60...(12) H LEU 87 - QD2 LEU 373 far 0 100 0 - 5.3-7.6 H ARG 46 - QD2 LEU 73 far 0 67 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.91 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 2.8-4.7 4.7=100 H ARG 78 - QD2 LEU 73 far 7 59 13 - 4.2-7.5 H LEU 73 - QD2 LEU 373 far 2 99 3 - 4.7-8.0 H ARG 78 - QD2 LEU 373 far 0 59 0 - 7.4-9.8 Violated in 2 structures by 0.00 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.99: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 1.1-3.9 5.0=100 H ARG 74 - QD2 LEU 373 poor 20 99 20 - 3.5-6.4 H ARG 48 - QD2 LEU 73 far 0 87 0 - 9.8-12.7 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 = 0.52: HE1 TRP 72 + QD2 LEU 73 OK 52 98 53 100 3.4-6.2 262=99, 2.8/198=84, 255/3.1=68, 5.0/207=66...(15) HE1 TRP 72 - QD2 LEU 373 far 7 98 8 - 4.5-9.3 Violated in 13 structures by 0.36 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 6 assignments used, quality = 0.96: H ALA 42 + QB ALA 42 OK 93 100 100 94 2.0-2.2 700=87, 4.6/698=15, 4.6/727=10, 701/5.7=10...(8) H ALA 43 + QB ALA 42 OK 36 78 60 77 2.2-3.1 3.5=46, 4.6/700=18, 1654/4.6=15, 129/5.0=10...(9) H VAL 119 - QB ALA 402 far 0 43 0 - 5.7-18.1 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 6.2-10.6 HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.8-9.2 H VAL 119 - QB ALA 102 far 0 43 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 5.02 A increased from 4.01 A): 1 out of 7 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 4.0-4.8 457/2.9=89, 5.3=86, 1134/5.6=56, 469/3448=52...(17) H GLY 127 - QB ALA 402 far 1 52 3 - 4.3-27.8 H ALA 116 - QB ALA 402 far 0 67 0 - 7.9-17.4 H LEU 68 - QB ALA 42 far 0 100 0 - 8.4-10.2 H GLY 127 - QB ALA 102 far 0 52 0 - 9.2-18.9 H LEU 68 - QB ALA 342 far 0 100 0 - 9.5-11.7 H GLN 59 - QB ALA 402 far 0 52 0 - 9.7-15.1 Violated in 2 structures by 0.01 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.95: H ARG 103 + QB ALA 102 OK 95 97 98 100 2.5-3.2 242=97, 230/2.9=52, 3.0/3558=37, 244/5.0=20...(15) H ILE 100 - QB ALA 102 far 0 100 0 - 4.4-5.9 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 6.4-9.4 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.4-9.3 H TRP 72 - QB ALA 42 far 0 47 0 - 7.6-9.3 H ARG 103 - QB ALA 402 far 0 97 0 - 9.2-15.6 H GLU 67 - QB ALA 342 far 0 47 0 - 9.6-12.3 H GLU 67 - QB ALA 42 far 0 47 0 - 9.6-12.7 Violated in 1 structures by 0.01 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H GLY 106 - QB ALA 102 far 0 76 0 - 4.0-5.7 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-5.4 H GLY 106 - QB ALA 402 far 0 76 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 0 out of 10 assignments used, quality = 0.00: HB2 PRO 98 + QB ALA 102 poor 18 81 23 - 2.5-5.9 HG2 GLN 101 + QB ALA 102 far 10 100 10 - 3.2-6.1 QG GLN 105 + QB ALA 102 far 0 78 0 - 4.5-6.1 HG2 GLU 67 + QB ALA 342 far 0 66 0 - 7.8-10.6 HB2 PRO 58 + QB ALA 402 far 0 92 0 - 8.0-14.2 HG2 GLU 67 + QB ALA 42 far 0 66 0 - 8.3-12.0 HB2 PRO 98 + QB ALA 402 far 0 81 0 - 8.6-15.7 HG2 GLU 76 + QB ALA 42 far 0 63 0 - 8.8-14.0 HB2 PRO 58 + QB ALA 102 far 0 92 0 - 9.8-13.5 HG2 GLU 114 + QB ALA 402 far 0 96 0 - 10.0-22.7 Violated in 17 structures by 0.48 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 2 out of 9 assignments used, quality = 0.81: QD ARG 46 + QB ALA 42 OK 73 99 93 79 1.8-4.5 694/3.5=42, 1580/2.1=36, 1580/4.5=21, 712/6.0=18 QD ARG 103 + QB ALA 102 OK 30 66 48 95 2.4-5.5 3560/242=57, 3552/3558=57, 6.4=32, 3561/6.2=27...(8) QD ARG 124 - QB ALA 402 poor 11 38 30 - 2.2-21.7 HA LEU 73 - QB ALA 42 far 0 96 0 - 6.8-10.3 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.0-8.7 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.3-10.2 QD ARG 103 - QB ALA 402 far 0 66 0 - 7.7-17.5 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.6-13.0 HD2 ARG 70 - QB ALA 42 far 0 85 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 2 out of 10 assignments used, quality = 0.74: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 1.9-3.7 3.6=100 HB3 LEU 68 + HD3 ARG 44 OK 30 92 53 62 1.7-7.8 3.1/2498=19, 2524/312=17, 7.5/1820=10, 1152/1149=9...(11) HB2 ARG 44 - HD3 ARG 344 poor 14 63 23 - 2.0-10.3 HB3 LEU 68 - HD3 ARG 344 far 14 92 15 - 2.9-9.6 HG3 ARG 70 - HD3 ARG 344 far 0 100 0 - 5.7-10.1 HG3 ARG 70 - HD3 ARG 44 far 0 100 0 - 6.6-10.4 QB ALA 63 - HD3 ARG 44 far 0 85 0 - 8.1-10.4 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 9.4-12.5 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 2.2-2.9 3.0=100 HG2 ARG 44 - HD3 ARG 344 poor 14 95 25 58 1.2-11.0 1.8/1802=11, 657/2.9=8, ~655=8, ~1817=7...(13) QD2 LEU 65 - HD3 ARG 344 far 8 85 10 - 4.3-10.8 QD2 LEU 65 - HD3 ARG 44 far 4 85 5 - 4.4-9.3 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 8 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 1.9-3.4 3.6=100 HB3 ARG 44 - HD3 ARG 344 poor 18 92 20 - 2.1-10.8 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 6.2-9.9 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 6.6-11.3 QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 6.7-10.1 QD2 LEU 62 - HD3 ARG 344 far 0 99 0 - 8.5-13.2 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 2.2-3.0 3.0=100 HG3 ARG 44 - HD3 ARG 344 poor 16 100 25 65 2.1-9.6 1826=12, 1.8/1800=10, 655/2.9=10, 1817/1.8=10...(16) 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 6 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD2 ARG 44 - HD3 ARG 344 poor 19 97 20 - 1.7-8.5 HD3 ARG 70 - HD3 ARG 44 far 0 60 0 - 5.8-10.7 HD3 ARG 70 - HD3 ARG 344 far 0 60 0 - 6.7-10.3 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 8.5-11.8 HD3 PRO 75 - HD3 ARG 344 far 0 92 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 1 out of 7 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HD2 ARG 344 poor 20 99 20 - 1.7-8.5 HB2 CYS 69 - HD2 ARG 44 poor 18 92 38 53 1.1-5.8 2547/1837=22, 186/1838=16, 1826/3.0=8, 1813/3.6=8...(8) HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 5.4-8.0 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.0-12.7 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 8.7-12.9 HB3 PHE 50 - HD2 ARG 344 far 0 100 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 11 assignments used, quality = 0.67: HB2 ARG 44 + HD2 ARG 44 OK 67 71 95 100 1.9-3.6 3.6=100 HB3 LEU 68 - HD2 ARG 44 poor 19 96 20 - 2.9-7.6 HB2 ARG 44 - HD2 ARG 344 far 9 71 13 - 1.8-10.8 HB3 LEU 68 - HD2 ARG 344 far 2 96 3 - 3.4-8.9 HG3 ARG 70 - HD2 ARG 344 far 0 100 0 - 4.6-8.3 HG3 ARG 70 - HD2 ARG 44 far 0 100 0 - 5.3-9.3 QB ALA 63 - HD2 ARG 44 far 0 78 0 - 7.0-11.6 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 9.0-11.8 HB3 LYS 80 - HD2 ARG 44 far 0 60 0 - 10.0-19.2 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 7 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ARG 44 - HB2 ARG 344 far 2 100 3 - 3.8-11.7 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 5.9-10.1 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 6.9-11.3 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 7.8-12.9 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 HB3 TRP 72 - HB2 ARG 44 far 12 68 18 - 3.1-8.5 HA ARG 44 - HB2 ARG 344 far 5 100 5 - 2.6-9.8 QB PRO 40 - HB2 ARG 44 far 0 100 0 - 5.6-7.9 HG2 GLN 64 - HB2 ARG 44 far 0 97 0 - 7.6-14.7 QB PRO 40 - HB2 ARG 344 far 0 100 0 - 7.6-13.2 HB3 TRP 72 - HB2 ARG 344 far 0 68 0 - 7.6-12.3 HG2 GLN 64 - HB2 ARG 344 far 0 97 0 - 9.1-12.4 Violated in 0 structures by 0.00 A. Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 1 out of 5 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 1.9-3.6 3.6=100 HD2 ARG 44 - HB2 ARG 344 poor 10 98 23 43 1.8-10.8 1828/3.0=9, 1839/4.7=8, ~1802=7, ~1826=7...(8) HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 5.7-11.2 HD3 ARG 70 - HB2 ARG 344 far 0 63 0 - 8.1-11.8 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 8.7-12.1 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 4 assignments used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 1.7-4.1 1.8/1810=82, 4.1/1846=53, 4.4/1843=48, 4.1/745=44...(10) HD3 ARG 66 - HA ARG 344 far 0 99 0 - 5.6-10.6 HB3 PHE 47 - HA ARG 344 far 0 100 0 - 5.8-10.5 HD3 ARG 66 - HA ARG 44 far 0 99 0 - 8.7-12.6 Violated in 1 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.99 A increased from 4.70 A): 1 out of 6 assignments used, quality = 0.81: HB2 PHE 47 + HA ARG 44 OK 81 99 83 99 1.9-5.8 1.8/1809=79, 674/1846=55, 4.4/1843=47, 4.1/745=43...(9) QD ARG 46 - HA ARG 44 far 9 71 13 - 4.6-6.5 HB2 PHE 47 - HA ARG 344 far 0 99 0 - 5.4-10.4 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 8.6-11.0 QD ARG 46 - HA ARG 344 far 0 71 0 - 9.5-14.2 HB2 PHE 50 - HA ARG 344 far 0 83 0 - 9.6-13.6 Violated in 3 structures by 0.12 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 2 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 OK 27 89 43 72 2.6-6.5 ~2497=30, 1152/3.0=26, ~2507=15, 1823/2.9=13...(8) HB2 ARG 44 - HB3 ARG 344 far 2 100 3 - 3.8-11.7 HB3 LEU 68 - HB3 ARG 344 far 2 89 3 - 4.0-9.2 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 8 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QB PRO 40 - HB3 ARG 44 far 10 100 10 - 4.6-7.1 HB3 TRP 72 - HB3 ARG 44 far 7 68 10 - 4.6-7.2 HA ARG 44 - HB3 ARG 344 far 5 100 5 - 3.5-10.7 QB PRO 40 - HB3 ARG 344 far 0 100 0 - 7.3-13.2 HB3 TRP 72 - HB3 ARG 344 far 0 68 0 - 7.6-12.0 HG2 GLN 64 - HB3 ARG 344 far 0 97 0 - 8.4-12.4 HG2 GLN 64 - HB3 ARG 44 far 0 97 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 2 out of 6 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 1.9-3.4 3.6=100 HB2 CYS 69 + HB3 ARG 44 OK 29 92 50 63 1.3-6.4 186/195=31, 253/261=17, 1826/2.9=13, 1804/3.6=13...(6) HD3 ARG 44 - HB3 ARG 344 poor 11 99 23 50 2.1-10.8 1802/3.0=11, 1800/3.0=10, ~655=8, ~1817=8...(9) HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 7.2-10.2 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 8.9-11.6 HG2 MET 83 - HB3 ARG 44 far 0 81 0 - 9.2-12.5 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 2.2-2.9 2.9=100 HG3 ARG 44 - HB3 ARG 344 far 12 100 13 - 4.4-11.2 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 2.3-3.0 3.0=100 HG2 ARG 44 - HD2 ARG 344 far 15 100 15 - 2.0-9.8 QD2 LEU 65 - HD2 ARG 44 far 5 99 5 - 4.1-9.9 QD2 LEU 65 - HD2 ARG 344 far 2 99 3 - 4.1-10.7 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 2.2-2.5 3.0=100 HG3 ARG 44 - HD2 ARG 344 poor 15 99 23 66 1.6-8.9 1828=13, 1802/1.8=12, 655/2.9=11, 4.0/1839=9...(14) 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 14 assignments used, quality = 0.00: HG2 ARG 70 + HD2 ARG 344 far 0 100 0 - 5.7-8.8 HG2 ARG 70 + HD2 ARG 44 far 0 100 0 - 5.8-8.9 QB LEU 84 + HD2 ARG 44 far 0 97 0 - 6.1-9.9 QB LEU 84 + HD2 ARG 344 far 0 97 0 - 6.1-9.5 HB2 LEU 45 + HD2 ARG 44 far 0 97 0 - 6.7-8.8 HB2 LEU 45 + HD2 ARG 344 far 0 97 0 - 7.3-15.3 HB2 LEU 86 + HD2 ARG 344 far 0 85 0 - 7.8-14.7 HG LEU 89 + HD2 ARG 344 far 0 93 0 - 8.3-17.8 QE MET 83 + HD2 ARG 44 far 0 63 0 - 9.0-12.5 QD LYS 80 + HD2 ARG 44 far 0 100 0 - 9.2-16.0 HB2 LEU 86 + HD2 ARG 44 far 0 85 0 - 9.4-14.6 HB2 LEU 62 + HD2 ARG 44 far 0 99 0 - 9.5-16.1 Violated in 20 structures by 1.19 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 70 - HD2 ARG 44 far 15 100 15 - 3.3-6.4 QB ARG 70 - HD2 ARG 344 lone 0 100 25 1 3.3-5.8 QG PRO 75 - HD2 ARG 44 far 0 97 0 - 6.6-12.5 QB GLU 76 - HD2 ARG 44 far 0 93 0 - 6.8-12.1 QB GLU 76 - HD2 ARG 344 far 0 93 0 - 8.0-14.2 QG PRO 75 - HD2 ARG 344 far 0 97 0 - 8.5-11.7 Violated in 3 structures by 0.03 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 1 out of 6 assignments used, quality = 0.21: HG3 GLU 67 + HD3 ARG 344 OK 21 87 38 65 2.3-6.2 2452/5.3=45, 653/2.9=34, 2468/312=3, 7.9/2498=1 HG3 GLU 67 - HD3 ARG 44 poor 13 87 25 60 2.3-8.4 653/2.9=30, 5.2/1833=15, ~2478=13, 7.5/1799=9...(7) HB2 LEU 89 - HD3 ARG 344 far 0 57 0 - 5.5-17.1 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 8.4-16.4 HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 9.2-15.2 HG3 GLU 113 - HD3 ARG 44 far 0 96 0 - 9.3-21.2 Violated in 5 structures by 0.18 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 2.2-2.9 2.9=100 HB3 ARG 44 - HG3 ARG 344 far 15 97 15 - 4.4-11.2 ?HB3 LEU 73 - HG3 ARG 44 far 2 43 5 - 5.3-8.7 QD1 LEU 73 - HG3 ARG 44 far 2 73 3 - 5.6-8.9 QD1 LEU 73 - HG3 ARG 344 far 0 73 0 - 6.6-10.5 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 7.3-12.7 QD2 LEU 62 - HG3 ARG 344 far 0 85 0 - 8.9-13.1 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 HG2 ARG 44 - HG3 ARG 344 far 12 99 13 - 3.0-10.5 QD2 LEU 65 - HG3 ARG 44 far 2 95 3 - 4.4-9.9 QD2 LEU 65 - HG3 ARG 344 far 0 95 0 - 5.2-10.5 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 2.2-3.0 2.9=100 HB3 LEU 68 + HG3 ARG 44 OK 32 89 63 58 2.0-6.7 1152/4.0=27, 1811/2.9=17, ~2498=12, 800/7.0=9...(6) HB2 ARG 44 - HG3 ARG 344 far 12 100 13 - 3.3-10.7 HB3 LEU 68 - HG3 ARG 344 far 7 89 8 - 4.5-8.2 ?HB3 LEU 73 - HG3 ARG 44 far 2 63 3 - 5.3-8.7 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 14 assignments used, quality = 0.60: QB ALA 43 + HG3 ARG 44 OK 60 85 73 97 2.8-5.0 3.6/707=69, 1825/2.9=52, 6.6=50, 1654/7.7=26...(7) QG ARG 66 - HG3 ARG 344 far 12 100 13 - 4.4-9.0 QG ARG 48 - HG3 ARG 44 far 8 63 13 - 3.7-8.8 QG ARG 66 - HG3 ARG 44 far 2 100 3 - 5.2-9.2 QB ALA 43 - HG3 ARG 344 far 2 85 3 - 5.1-9.2 HG LEU 45 - HG3 ARG 44 far 2 71 3 - 5.0-9.1 ?HB3 LEU 73 - HG3 ARG 44 far 1 50 3 - 5.3-8.7 QG ARG 48 - HG3 ARG 344 far 0 63 0 - 5.6-10.7 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 6.6-14.5 HG LEU 45 - HG3 ARG 344 far 0 71 0 - 8.0-15.6 QB ALA 95 - HG3 ARG 344 far 0 78 0 - 8.6-15.3 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.9-12.5 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 8.9-14.0 Violated in 11 structures by 0.28 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 2 out of 12 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 3.4-4.9 716/3.8=81, 5.8=65, 1824/2.9=58, 223/226=50...(9) HG LEU 45 + HB3 ARG 44 OK 25 95 33 82 3.6-7.2 1949/4.6=57, 758/6.5=37, 8.3=22, 258/261=7 QG ARG 48 - HB3 ARG 44 far 7 90 8 - 4.2-8.6 QB ALA 43 - HB3 ARG 344 far 2 99 3 - 3.8-9.5 QG ARG 66 - HB3 ARG 344 far 0 97 0 - 5.3-11.0 QG ARG 48 - HB3 ARG 344 far 0 90 0 - 6.6-11.7 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 7.0-9.0 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 8.0-12.6 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 8.9-11.6 HG LEU 45 - HB3 ARG 344 far 0 95 0 - 9.1-16.7 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 3 out of 6 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 CYS 69 + HG3 ARG 44 OK 25 92 55 49 2.2-7.0 253/263=14, 1813/2.9=13, 1804/3.0=13, 6.0/1823=10...(7) HD3 ARG 44 + HG3 ARG 344 OK 20 99 30 69 2.1-9.6 1802=14, 1800/1.8=11, 1.8/1828=11, 2.9/655=11...(16) HB2 CYS 69 - HG3 ARG 344 far 0 92 0 - 5.8-9.8 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.4-11.7 HB3 PHE 50 - HG3 ARG 344 far 0 100 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 1 out of 8 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-3.6 4.0=100 HB3 TRP 72 - HG3 ARG 44 poor 15 68 23 - 2.8-6.9 QB PRO 40 - HG3 ARG 44 far 7 100 8 - 4.6-7.7 HA ARG 44 - HG3 ARG 344 far 5 100 5 - 4.5-10.0 QB PRO 40 - HG3 ARG 344 far 0 100 0 - 5.3-13.0 HB3 TRP 72 - HG3 ARG 344 far 0 68 0 - 6.1-11.5 HG2 GLN 64 - HG3 ARG 44 far 0 97 0 - 7.7-14.0 HG2 GLN 64 - HG3 ARG 344 far 0 97 0 - 9.2-11.5 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 7 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.5 3.0=100 HD2 ARG 44 - HG3 ARG 344 poor 15 100 23 66 1.6-8.9 1817=13, 1.8/1802=12, 2.9/655=10, 1839/4.0=9...(14) HD3 ARG 70 - HG3 ARG 44 far 4 78 5 - 5.0-10.1 HD3 ARG 70 - HG3 ARG 344 far 0 78 0 - 6.5-9.8 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 7.6-12.0 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 8.9-13.3 HD3 PRO 75 - HG3 ARG 344 far 0 99 0 - 9.4-12.9 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 12 100 13 - 3.0-10.5 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 2.1-3.7 4.0=100 HB3 TRP 72 - HG2 ARG 44 poor 15 68 23 - 3.5-7.5 HA ARG 44 - HG2 ARG 344 far 5 100 5 - 3.9-10.9 QB PRO 40 - HG2 ARG 44 lone 3 100 23 13 3.6-7.6 695/7.7=12 QB PRO 40 - HG2 ARG 344 far 0 100 0 - 5.4-13.2 HB3 TRP 72 - HG2 ARG 344 far 0 68 0 - 6.5-12.1 HG2 GLN 64 - HG2 ARG 44 far 0 97 0 - 6.8-13.8 HG2 GLN 64 - HG2 ARG 344 far 0 97 0 - 8.9-12.3 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 2.2-2.9 3.0=100 HD3 ARG 44 - HG2 ARG 344 far 15 100 15 - 1.2-11.0 HB2 CYS 69 - HG2 ARG 44 far 10 98 10 - 3.1-7.8 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 6.5-10.2 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 7.6-12.6 HB3 PHE 50 - HG2 ARG 344 far 0 100 0 - 8.3-14.4 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.34: HD1 TRP 72 + HD3 ARG 44 OK 34 68 50 100 2.5-6.0 648/2.9=72, 2.6/1836=70, ~263=47, 226/3.6=47...(8) HZ PHE 47 - HD3 ARG 44 poor 20 76 33 80 2.4-8.3 2.2/1833=61, ~1838=22, 1842/1149=14, ~319=12 HD1 TRP 72 - HD3 ARG 344 far 12 68 18 - 3.0-10.1 HZ PHE 47 - HD3 ARG 344 lone 1 76 38 2 3.7-8.0 2.2/1833=2 H LEU 86 - HD3 ARG 344 far 0 95 0 - 7.2-14.4 H LEU 86 - HD3 ARG 44 far 0 95 0 - 8.6-14.0 Violated in 20 structures by 1.51 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 1 out of 8 assignments used, quality = 0.30: QE PHE 47 + HD3 ARG 44 OK 30 93 35 93 1.7-7.0 312=55, ~1837=48, 1838/1.8=24, 1843/1149=23...(9) HZ2 TRP 72 - HD3 ARG 344 far 15 87 18 - 4.4-6.8 H GLU 67 - HD3 ARG 44 poor 13 100 33 41 2.5-6.5 5.2/1820=16, 7.2/1799=9, 7.0/2498=9, 1838/1.8=6...(7) HZ2 TRP 72 - HD3 ARG 44 far 9 87 10 - 4.0-7.5 HH2 TRP 72 - HD3 ARG 44 far 2 92 3 - 4.7-9.6 HH2 TRP 72 - HD3 ARG 344 far 2 92 3 - 4.8-9.0 QE PHE 47 - HD3 ARG 344 lone 1 93 28 3 2.7-6.5 91/984=1 H GLU 67 - HD3 ARG 344 far 0 100 0 - 5.7-8.0 Violated in 6 structures by 0.31 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.57: H ARG 44 + HD3 ARG 44 OK 57 71 80 100 1.3-5.4 3.0/1149=83, 715/3.6=82, 5.8=79, 705/1.8=59...(12) H ARG 44 - HD3 ARG 344 far 7 71 10 - 3.3-12.0 Violated in 11 structures by 0.12 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 poor 13 100 23 57 1.5-9.6 651/1.8=11, 655/3.0=10, 657/3.0=8, 4.0/1802=8...(13) H LEU 65 - HD3 ARG 44 far 0 100 0 - 5.1-9.1 H LEU 65 - HD3 ARG 344 far 0 100 0 - 7.8-11.5 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.50 A increased from 5.41 A): 1 out of 2 assignments used, quality = 0.65: HE1 TRP 72 + HD3 ARG 44 OK 65 97 68 100 3.5-5.4 261/3.6=72, 263/3.0=69, 256/3.6=59, ~648=52...(9) HE1 TRP 72 - HD3 ARG 344 lone 4 97 28 13 2.4-7.6 263/1802=7, 261/1813=4 Violated in 13 structures by 0.41 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.54: QD PHE 47 + HD2 ARG 44 OK 54 99 60 92 3.1-6.3 ~312=48, ~1833=47, 103/7.5=35, 2.2/1838=28...(7) QD PHE 47 - HD2 ARG 344 far 12 99 13 - 4.0-8.7 Violated in 4 structures by 0.07 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.50 A increased from 5.11 A): 2 out of 8 assignments used, quality = 0.74: HZ2 TRP 72 + HD2 ARG 44 OK 57 87 75 87 2.7-6.4 ~1836=52, ~263=45, 195/3.6=28, ~253=22 QE PHE 47 + HD2 ARG 44 OK 41 93 45 97 1.6-7.2 2.2/1837=78, 1833/1.8=64, 1843/5.2=25, ~1832=22...(8) H GLU 67 - HD2 ARG 344 poor 20 100 20 - 4.6-7.1 QE PHE 47 - HD2 ARG 344 far 14 93 15 - 2.0-7.4 H GLU 67 - HD2 ARG 44 poor 10 100 33 31 1.9-7.3 1833/1.8=28, ~2348=4 HH2 TRP 72 - HD2 ARG 344 far 5 92 5 - 5.0-8.6 HH2 TRP 72 - HD2 ARG 44 lone 3 92 28 11 3.6-8.4 200/1804=11 HZ2 TRP 72 - HD2 ARG 344 lone 2 87 43 4 3.8-6.2 ~1836=3 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 2.3-2.7 2.9=100 HE ARG 44 - HD2 ARG 344 poor 19 93 33 63 1.5-8.1 651=12, 655/3.0=11, 657/3.0=9, 1835/1.8=8...(13) H ARG 66 - HD2 ARG 44 poor 12 60 20 - 2.9-8.8 H LEU 65 - HD2 ARG 44 far 4 87 5 - 4.3-9.9 H ARG 66 - HD2 ARG 344 far 0 60 0 - 7.2-9.9 H LEU 65 - HD2 ARG 344 far 0 87 0 - 7.8-10.6 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 2.2-4.4 4.6=100 H LEU 45 - HB2 ARG 344 far 0 93 0 - 5.9-13.2 H GLN 64 - HB2 ARG 44 far 0 100 0 - 8.8-13.4 H GLN 64 - HB2 ARG 344 far 0 100 0 - 8.8-11.8 H LEU 93 - HB2 ARG 344 far 0 98 0 - 8.9-18.8 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 2.2-3.7 3.8=100 H ARG 44 - HB2 ARG 344 far 2 99 3 - 4.6-11.7 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.50 A increased from 5.19 A): 2 out of 4 assignments used, quality = 0.70: HD1 TRP 72 + HA ARG 44 OK 61 87 70 100 4.2-6.8 54/3.0=79, 223/4.8=68, 226/3.0=65, ~261=52...(9) HZ PHE 47 + HA ARG 44 OK 22 92 25 98 3.9-8.1 2.2/1843=78, 5.8/1810=48, 5.8/1809=48, 8.2/1846=27...(7) HZ PHE 47 - HA ARG 344 far 5 92 5 - 5.5-9.9 HD1 TRP 72 - HA ARG 344 far 0 87 0 - 6.0-10.7 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 = 0.74: QE PHE 47 + HA ARG 44 OK 74 97 78 98 2.9-6.2 4.4/1810=62, 4.4/1809=62, 312/1149=41, 6.5/1846=39...(9) H GLU 67 - HA ARG 344 poor 15 60 25 - 4.2-7.3 HZ2 TRP 72 - HA ARG 44 far 10 99 10 - 4.6-7.0 H GLU 67 - HA ARG 44 far 9 60 15 - 4.1-9.5 QE PHE 47 - HA ARG 344 far 5 97 5 - 4.9-7.6 H TRP 72 - HA ARG 44 far 0 95 0 - 6.9-9.1 HZ2 TRP 72 - HA ARG 344 far 0 99 0 - 7.2-9.9 H TRP 72 - HA ARG 344 far 0 95 0 - 9.3-11.9 Violated in 6 structures by 0.15 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 5 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.2-3.6 3.6=100 H LEU 45 - HA ARG 344 far 0 93 0 - 6.7-13.0 H GLN 64 - HA ARG 344 far 0 100 0 - 8.3-10.2 H GLN 64 - HA ARG 44 far 0 100 0 - 8.5-13.2 H LEU 93 - HA ARG 344 far 0 98 0 - 9.8-19.1 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 - 6.1-12.2 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 3 assignments used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 2.6-4.3 676=76, 397/663=69, 674/1810=67, 4.1/1809=62...(12) H PHE 47 - HA ARG 344 far 0 100 0 - 7.4-12.6 HE21 GLN 64 - HA ARG 344 far 0 100 0 - 9.1-13.6 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 3.1-5.0 663=99, 126/3.6=92, 127/3.0=78, 397/1846=64...(18) H ARG 46 - HA ARG 344 far 0 99 0 - 8.3-14.6 Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 4 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.2-4.3 4.6=100 H LEU 45 - HB3 ARG 344 far 0 100 0 - 6.7-13.6 H GLN 64 - HB3 ARG 344 far 0 76 0 - 8.6-12.5 H LEU 93 - HB3 ARG 44 far 0 63 0 - 9.7-15.2 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 2.1-3.6 3.8=100 H ARG 44 - HB3 ARG 344 far 2 100 3 - 5.0-11.9 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.47 A increased from 5.15 A): 1 out of 7 assignments used, quality = 0.97: H LEU 45 + HG2 ARG 44 OK 97 100 98 100 3.4-5.3 4.8=100 H LEU 45 - HG2 ARG 344 far 0 100 0 - 5.7-14.1 H GLN 64 - HG2 ARG 44 far 0 92 0 - 7.6-13.0 H LEU 93 - HG2 ARG 344 far 0 83 0 - 8.2-19.3 H GLN 64 - HG2 ARG 344 far 0 92 0 - 8.3-13.1 H LEU 62 - HG2 ARG 44 far 0 99 0 - 9.2-16.1 H LEU 93 - HG2 ARG 44 far 0 83 0 - 9.4-18.0 Violated in 0 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): 2 out of 12 assignments used, quality = 0.95: QD PHE 92 + HA LEU 362 OK 79 100 80 99 2.9-5.4 4.5/428=51, 147/4.0=36, 186/3.0=34, 2395/2368=31...(20) QD PHE 92 + HA LEU 62 OK 78 100 80 97 1.9-4.9 2760/8202=41, 147/3.9=38, 186/3.0=36, 2298/4.3=28...(16) HZ PHE 92 - HA LEU 62 far 6 63 10 - 4.8-8.1 HZ PHE 92 - HA LEU 362 far 5 63 8 - 5.1-9.4 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 6.8-9.9 H PHE 50 - HA LEU 45 far 0 52 0 - 7.1-8.7 H LEU 96 - HA LEU 62 far 0 92 0 - 7.3-10.4 H LEU 96 - HA LEU 362 far 0 92 0 - 7.7-9.5 H PHE 50 - HA LEU 62 far 0 71 0 - 7.9-10.4 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 8.1-9.7 H PHE 50 - HA LEU 362 far 0 71 0 - 8.7-11.3 QD PHE 92 - HA LEU 345 far 0 83 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 1 out of 6 assignments used, quality = 0.96: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.2-4.9 291/3.6=78, 315/3.0=74, 6.3=64, 1341/4.1=57...(8) HZ2 TRP 72 - HA LEU 73 far 5 99 5 - 5.5-7.2 H TRP 72 - HA LEU 373 far 0 96 0 - 6.1-8.5 QE PHE 47 - HA LEU 73 far 0 97 0 - 8.8-11.6 HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 8.8-10.7 H GLU 67 - HA LEU 373 far 0 57 0 - 9.5-12.4 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 2.4-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 5.9-10.6 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.4-3.6 3.6=100 H ARG 74 - HA LEU 373 far 2 99 3 - 4.9-7.8 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 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 5 assignments used, quality = 0.74: H GLY 121 + HA LEU 118 OK 74 78 100 94 2.8-3.5 619=77, 1320/4.5=23, 621/5.3=22, 3909/3.0=20...(8) H GLY 128 - HA LEU 118 far 2 100 3 - 3.6-16.9 H VAL 104 - HA LEU 118 far 0 78 0 - 5.8-8.0 H ALA 115 - HA LEU 118 far 0 100 0 - 6.2-7.8 H VAL 104 - HA LEU 418 far 0 78 0 - 6.8-20.0 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.50 A increased from 5.42 A): 2 out of 2 assignments used, quality = 0.85: HE22 GLN 91 + HA GLN 91 OK 79 100 80 100 1.4-5.3 5.5=98, 1.7/1859=55, ~1155=33, 6.7/427=21...(6) HE22 GLN 91 + HA GLN 391 OK 28 100 38 75 2.8-8.1 1.7/1859=27, 4.0/378=19, ~3211=16, 3.5/379=16...(8) Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.50 A increased from 5.15 A): 2 out of 6 assignments used, quality = 0.61: HE21 GLN 91 + HA GLN 91 OK 48 81 60 100 2.6-5.7 5.5=98, 1.7/1858=61, ~1155=33, 6.7/427=21...(8) HE21 GLN 91 + HA GLN 391 OK 24 81 38 80 2.4-8.0 1.7/1858=21, 4.0/378=19, 415=17, 3227/3.8=17...(11) HE22 GLN 105 - HA GLN 91 far 0 100 0 - 6.6-13.0 HE22 GLN 105 - HA GLN 391 far 0 100 0 - 6.7-16.6 HE22 GLN 101 - HA GLN 391 far 0 83 0 - 6.8-12.4 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.0-10.5 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 5 assignments used, quality = 0.23: H ALA 95 + HA GLN 91 OK 23 100 25 93 4.2-7.1 426/3.6=57, 449/5.4=44, 431/1861=37, 446/5.5=32...(8) H ALA 95 - HA GLN 391 far 0 100 0 - 5.9-8.7 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 6.6-11.2 HE21 GLN 101 - HA GLN 391 far 0 100 0 - 6.8-12.6 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 9.8-17.7 Violated in 18 structures by 1.42 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 = 0.84: H GLY 94 + HA GLN 91 OK 66 100 68 97 3.6-5.9 431/1860=63, 430/3.6=50, 435/5.4=38, 4.5/1863=29...(11) H GLU 90 + HA GLN 91 OK 54 63 90 95 4.3-5.1 403/3.0=56, 6.4=50, ~1157=45, 1143/5.4=37...(6) H GLU 90 - HA GLN 391 far 11 63 18 - 3.4-8.7 H GLY 94 - HA GLN 391 far 8 100 8 - 4.6-8.3 H ALA 61 - HA GLN 391 far 0 93 0 - 6.7-9.3 H ALA 61 - HA GLN 91 far 0 93 0 - 9.7-12.0 H ALA 117 - HA GLN 391 far 0 92 0 - 10.0-17.0 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 2.8-2.9 3.0=100 H GLN 91 - HA GLN 391 far 14 93 15 - 2.5-7.4 H ALA 115 - HA GLN 391 far 0 92 0 - 7.2-16.3 H ARG 70 - HA GLN 391 far 0 57 0 - 9.4-12.1 H ARG 70 - HA GLN 91 far 0 57 0 - 10.0-14.6 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): 2 out of 8 assignments used, quality = 0.69: H LEU 93 + HA GLN 91 OK 54 92 60 98 4.1-6.6 444/5.9=54, 6.9=51, 4.6/427=35, 4.5/1861=33...(12) H LEU 93 + HA GLN 391 OK 33 92 50 72 3.0-10.0 440/6.1=18, 421/3.6=16, 766/3279=15, 6.8/378=11...(14) H LEU 62 - HA GLN 391 far 2 100 3 - 5.4-8.2 H LEU 45 - HA GLN 391 far 0 99 0 - 6.6-14.0 H LEU 45 - HA GLN 91 far 0 99 0 - 6.6-12.3 H GLN 64 - HA GLN 391 far 0 97 0 - 7.0-9.3 H LEU 62 - HA GLN 91 far 0 100 0 - 8.4-10.2 H GLN 64 - HA GLN 91 far 0 97 0 - 8.9-11.9 Violated in 10 structures by 0.35 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.96: QD PHE 92 + HA LEU 93 OK 93 93 100 99 1.9-4.3 149/3.9=65, ~444=43, 440/2.9=42, 6.3=34...(18) QD PHE 92 + HA LEU 393 OK 45 93 55 88 3.4-5.5 440/3.0=24, 3244/6.0=14, 3248/6.0=14, 432/3.6=14...(20) H LEU 96 - HA LEU 93 far 12 100 13 - 4.2-7.2 HE22 GLN 59 - HA LEU 393 far 11 87 13 - 3.6-13.6 H LEU 96 - HA LEU 393 far 0 100 0 - 5.1-8.6 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 7.4-12.3 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 3 out of 8 assignments used, quality = 0.97: HE21 GLN 101 + HA LEU 93 OK 85 100 95 90 3.0-5.5 1201/3261=41, 455/5.3=37, 1202/3260=35, 1199/2.9=24...(7) H ALA 95 + HA LEU 93 OK 65 100 65 100 3.3-5.7 431/3.6=89, 439/2.9=46, 6.6=46, 449/5.3=43...(16) H ALA 95 + HA LEU 393 OK 46 100 48 97 1.6-8.8 2.9/3274=82, 439/3.0=25, 445/6.0=20, 431/1866=20...(16) HE21 GLN 59 - HA LEU 393 poor 20 100 20 - 3.8-15.2 HE21 GLN 101 - HA LEU 393 far 0 100 0 - 5.7-8.9 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 6.9-13.4 H GLY 57 - HA LEU 393 far 0 100 0 - 8.4-13.5 H LEU 122 - HA LEU 393 far 0 68 0 - 9.9-18.2 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 2 out of 8 assignments used, quality = 0.98: H GLY 94 + HA LEU 93 OK 96 96 100 100 2.9-3.6 3.6=100 H GLY 94 + HA LEU 393 OK 45 96 48 98 1.5-8.6 1179/3.7=68, 5.8/3274=44, 422/3.0=23, 1176/2.9=22...(19) H ALA 117 - HA LEU 393 lone 6 100 50 12 3.5-13.8 3298/3.7=6, 3292/3.7=6 H ALA 61 - HA LEU 393 far 0 68 0 - 6.1-8.9 H GLU 90 - HA LEU 93 far 0 90 0 - 6.9-9.1 H ALA 117 - HA LEU 93 far 0 100 0 - 7.4-10.3 H ALA 61 - HA LEU 93 far 0 68 0 - 8.0-11.2 H GLU 90 - HA LEU 393 far 0 90 0 - 8.1-11.2 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 5 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.7 2.9=100 H LEU 93 - HA LEU 393 far 0 100 0 - 4.5-7.7 H LEU 62 - HA LEU 393 far 0 96 0 - 6.1-8.1 H LEU 62 - HA LEU 93 far 0 96 0 - 7.0-9.2 H GLN 64 - HA LEU 393 far 0 100 0 - 9.9-11.8 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 4 assignments used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.5-7.8 HA GLU 90 + HB3 LEU 345 far 0 96 0 - 6.8-17.4 HA ALA 43 + HB3 LEU 345 far 0 78 0 - 8.3-17.6 HA GLU 90 + HB3 LEU 45 far 0 96 0 - 8.6-14.6 Violated in 20 structures by 2.41 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.2-4.4 665/1.8=90, 4.6=86, 125/1870=63, 669/1939=54...(14) H LEU 87 - HB3 LEU 45 far 0 96 0 - 8.0-14.4 Violated in 1 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 2.6-3.5 4.0=87, 685/1.8=86, 4.4/1942=52, 1950/1939=50...(14) H LEU 93 - HB3 LEU 345 far 0 92 0 - 9.6-19.7 Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 3 out of 7 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 99 2.1-2.8 883=81, 885/1.8=48, 176/899=42, 884/3.0=38...(16) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.5 685=91, 687/1.8=63, 125/665=39, 1950/3.1=35...(14) H LEU 62 + HB2 LEU 362 OK 26 99 33 82 1.9-4.9 883=18, 884/3.0=18, 885/1.8=14, 888/3.1=13...(20) H LEU 93 - HB2 LEU 362 far 2 98 3 - 3.4-8.0 H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.5-5.8 H LEU 93 - HB2 LEU 62 far 0 98 0 - 4.5-8.9 H GLN 64 - HB2 LEU 362 far 0 100 0 - 4.9-8.6 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 2.1-3.5 665=91, 667/1.8=71, 125/685=64, 671/3.1=48...(15) H LEU 87 - HB2 LEU 62 far 0 95 0 - 9.0-13.9 H LEU 87 - HB2 LEU 45 far 0 96 0 - 9.2-13.4 H LEU 87 - HB2 LEU 362 far 0 95 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 2 out of 11 assignments used, quality = 0.57: HA GLN 59 + HB3 LEU 62 OK 46 100 48 96 2.2-5.9 1874/1.8=50, 2215/4.0=34, 2196/3.1=29, ~838=28...(18) HA PRO 112 + HB3 LEU 362 OK 20 76 28 96 2.7-8.5 ~8264=32, ~8266=31, ~8265=31, ~8267=30...(20) HA GLN 59 - HB3 LEU 362 far 15 100 15 - 3.2-6.8 HA LEU 89 - HB3 LEU 362 far 2 81 3 - 2.4-6.7 HA LEU 89 - HB3 LEU 62 far 2 81 3 - 3.8-8.7 HA PRO 112 - HB3 LEU 62 far 0 76 0 - 4.3-7.3 HA ALA 115 - HB3 LEU 362 far 0 83 0 - 5.3-14.0 HA GLN 91 - HB3 LEU 362 far 0 95 0 - 5.3-10.1 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 8.0-11.4 QA GLY 127 - HB3 LEU 362 far 0 97 0 - 8.2-29.9 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 8.9-12.8 Violated in 1 structures by 0.03 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.30 A increased from 4.05 A): 2 out of 18 assignments used, quality = 0.89: HA GLN 59 + HB2 LEU 62 OK 84 100 85 99 1.7-4.7 2198=68, 1873/1.8=58, 2.9/838=42, 2215/4.0=39...(19) HA GLN 59 + HB2 LEU 362 OK 32 100 35 90 3.0-5.6 ~8218=30, 2198=29, 2196/3.1=23, 2195/3.1=19...(19) HA PRO 112 - HB2 LEU 362 far 9 76 13 - 3.6-9.4 HA LEU 89 - HB2 LEU 62 far 4 81 5 - 3.9-9.5 HA LEU 89 - HB2 LEU 362 far 2 81 3 - 3.6-7.8 HA ARG 46 - HB2 LEU 45 far 2 73 3 - 4.2-5.3 HA GLN 91 - HB2 LEU 362 far 0 95 0 - 5.0-10.1 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 5.1-7.9 HA ALA 115 - HB2 LEU 362 far 0 83 0 - 6.0-13.3 HA GLN 91 - HB2 LEU 345 far 0 94 0 - 6.9-14.3 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 7.4-12.3 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 7.6-10.8 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 8.2-11.3 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 9.1-11.9 HA GLN 71 - HB2 LEU 45 far 0 78 0 - 9.2-12.7 QA GLY 127 - HB2 LEU 362 far 0 97 0 - 9.2-28.5 QA GLY 121 - HB2 LEU 62 far 0 83 0 - 9.5-16.3 QA GLY 121 - HB2 LEU 362 far 0 83 0 - 10.0-17.3 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 5 assignments used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 0 78 0 - 4.3-6.3 HA GLU 90 + HB2 LEU 362 far 0 95 0 - 7.0-11.3 HA GLU 90 + HB2 LEU 345 far 0 96 0 - 7.2-17.3 HA GLU 90 + HB2 LEU 62 far 0 95 0 - 8.2-13.0 HA ALA 43 + HB2 LEU 345 far 0 78 0 - 8.9-17.0 Violated in 20 structures by 1.36 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.97: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 2.3-3.6 4.0=90, 883/1.8=71, 176/901=47, 884/3.0=47...(15) H LEU 62 + HB3 LEU 362 OK 28 96 33 91 1.2-6.6 3.6/1600=36, 884/3.0=22, 885=19, 888/3.1=17...(18) H LEU 93 - HB3 LEU 362 far 12 100 13 - 3.1-8.3 H GLN 64 - HB3 LEU 362 far 2 100 3 - 3.9-10.1 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.4-5.8 H LEU 93 - HB3 LEU 62 far 0 100 0 - 4.9-9.8 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 1 out of 10 assignments used, quality = 0.95: H ALA 63 + HB2 LEU 62 OK 95 97 98 100 2.4-4.2 899=96, 901/1.8=71, 176/883=59, 904/3.1=36...(11) H ALA 117 - HB2 LEU 362 far 8 78 10 - 3.4-12.1 H ALA 63 - HB2 LEU 362 far 2 97 3 - 3.8-7.5 H GLU 90 - HB2 LEU 362 far 0 98 0 - 4.6-9.7 H ALA 117 - HB2 LEU 62 far 0 78 0 - 5.6-10.5 H GLU 90 - HB2 LEU 62 far 0 98 0 - 5.8-11.8 H HIS 51 - HB2 LEU 362 far 0 95 0 - 6.9-11.3 H HIS 51 - HB2 LEU 62 far 0 95 0 - 8.9-11.6 H GLU 90 - HB2 LEU 345 far 0 98 0 - 9.2-16.9 H GLU 90 - HB2 LEU 45 far 0 98 0 - 9.5-13.6 Violated in 1 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 + HB3 LEU 122 far 15 99 15 - 4.0-6.5 Violated in 17 structures by 1.14 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 2.8-4.3 4.6=94, 1884/1.8=77, 593/1327=72, 5.1/4013=53...(15) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.6-10.9 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 5.00 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.91: HA VAL 119 + HB2 LEU 122 OK 91 99 93 99 2.5-5.2 4006/3.1=81, 616/1326=69, 4002/3.0=64, 621/1319=42 Violated in 2 structures by 0.03 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 3 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.2-3.9 4.6=94, 593/1326=78, 1881/1.8=77, 5.1/4014=48...(16) H LEU 118 - HB2 LEU 122 far 0 83 0 - 5.9-9.6 H LEU 118 - HB2 LEU 422 far 0 83 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.83: H GLY 121 + HB2 LEU 122 OK 83 98 85 100 4.5-5.3 1319=87, 617/3986=83, 1318/3.0=61, 621/1882=51...(10) H VAL 104 - HB2 LEU 122 poor 11 98 33 34 4.3-7.1 4.7/568=18, 4.7/448=16, 4.8/4037=3 H GLY 128 - HB2 LEU 122 far 2 89 3 - 4.9-15.7 H GLY 128 - HB2 LEU 422 far 0 89 0 - 9.6-28.6 Violated in 4 structures by 0.02 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 1 out of 8 assignments used, quality = 0.20: HA LEU 86 + HB3 LEU 89 OK 20 100 28 73 2.6-6.3 1888/1.8=48, 3088/1131=37, 6.9/1120=14, 7.5/8197=5 HA LEU 86 - HB3 LEU 389 poor 13 100 33 39 2.2-8.0 3088/1131=20, 1888/1.8=10, 3046=9, 2.9/3170=5 Violated in 14 structures by 0.53 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 5.06 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.62: HA LEU 86 + HB2 LEU 89 OK 62 97 90 72 2.3-5.5 1886/1.8=50, 3088/3.9=42 HA LEU 86 - HB2 LEU 389 poor 13 97 25 54 3.5-9.6 1886/1.8=32, 3088/3.9=23, 3088/3189=6, ~3170=4 Violated in 2 structures by 0.03 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 2 out of 7 assignments used, quality = 0.93: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 1.9-4.2 4.6=100 H GLU 90 + HB2 LEU 389 OK 24 90 33 82 2.7-8.7 1145/3.0=70, 3.6/366=12, 412/3189=10, 4.8/370=9...(8) H GLY 94 - HB2 LEU 389 far 0 96 0 - 7.0-13.3 H GLY 94 - HB2 LEU 89 far 0 96 0 - 7.4-11.5 H ALA 117 - HB2 LEU 389 far 0 100 0 - 9.4-14.0 H ALA 61 - HB2 LEU 89 far 0 68 0 - 9.4-14.9 H ALA 117 - HB2 LEU 89 far 0 100 0 - 9.5-12.6 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 1.8-4.6 4.6=99, 1144/1.8=96, 412/1131=72, 4.8/3184=61...(8) H GLU 90 - HB3 LEU 389 far 15 97 15 - 2.7-7.9 H GLY 94 - HB3 LEU 389 far 0 87 0 - 5.6-13.3 H GLY 94 - HB3 LEU 89 far 0 87 0 - 6.5-11.5 H ALA 63 - HB3 LEU 89 far 0 60 0 - 7.3-12.1 H ALA 63 - HB3 LEU 389 far 0 60 0 - 8.0-10.1 H ALA 117 - HB3 LEU 389 far 0 100 0 - 8.2-13.8 H ALA 117 - HB3 LEU 89 far 0 100 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: Reference assignment not found:?HB3 LEU 73 -?HB3 LEU 73 Peak 1894 from c13no.peaks (-0.64, 0.97, 42.84 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.0-2.4 2.1/1895=94, 2.1/1896=94, 3.1/1900=89, 4.1/2649=73...(18) QD2 LEU 73 -?HB3 LEU 373 far 2 100 3 - 4.2-6.6 Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: 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, 1928/753=80...(18) QD1 LEU 73 -?HB3 LEU 373 far 12 99 13 - 3.7-5.9 Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.2-3.0 2.1/1895=92, 2.1/1894=89, 3.0/1900=87, 4.3/2649=67...(10) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 2 out of 15 assignments used, quality = 0.59: QB LEU 84 +?HB3 LEU 73 OK 47 95 50 98 1.9-5.3 2938/1894=53, 2939/1895=52, 6.8/1898=45, 2.3/1933=44...(11) QE MET 83 +?HB3 LEU 73 OK 22 100 23 100 3.8-6.1 1635/1895=94, 2937/1894=77, 3.3/1898=74, 1636/1933=44...(8) HG2 ARG 70 -?HB3 LEU 373 poor 19 73 50 52 1.4-4.0 2586/2649=22, 1902/1900=19, 3659/999=11, 3.9/1904=8...(6) HB3 ARG 74 -?HB3 LEU 73 far 6 60 10 - 4.2-6.1 HG2 ARG 70 -?HB3 LEU 73 far 4 73 5 - 4.3-7.0 QB LEU 84 -?HB3 LEU 373 far 2 95 3 - 4.5-6.7 Violated in 13 structures by 0.30 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 7 assignments used, quality = 0.54: HG3 MET 83 +?HB3 LEU 73 OK 54 98 55 99 4.0-6.5 2956/1894=89, 2955/1895=60, 1903/1900=40, 6.8/1897=34...(7) Violated in 6 structures by 0.14 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-3.0 2649=100, 3.0/753=95, 2.9/1900=94, 4.1/1895=81...(10) HD2 ARG 70 -?HB3 LEU 73 poor 18 100 20 90 3.0-6.5 214/1904=55, 2606/999=39, 6.1/991=27, 1922/1895=17...(8) HD2 ARG 70 -?HB3 LEU 373 far 10 100 10 - 3.5-6.0 Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 7 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, 1895/3.1=75, 2649/2.9=75...(11) QD2 LEU 68 - HB2 LEU 373 far 0 100 0 - 8.5-11.8 QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 9.5-11.0 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 9 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 90 97 100 93 1.8-1.8 754/4.0=64, 236/2.9=28, 1003/4.6=25, 2636/7.3=23...(8) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.4-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 65 69 100 94 2.2-3.0 2.1/1920=41, 2.1/243=39, 1910=39, 5.2/752=39...(9) HG LEU 73 - HB2 LEU 373 far 2 81 3 - 4.0-8.0 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 9.6-13.3 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 32 assignments used, quality = 0.81: QB LEU 84 + HB2 LEU 73 OK 40 95 43 100 1.8-6.5 2999/1.8=94, 2938/3.1=46, 2939/3.1=42, ~8279=41...(22) HG2 ARG 70 + HB2 LEU 373 OK 37 73 50 100 1.2-3.7 3646/1.8=96, ~2572=70, ~2567=47, 2586/3.0=18...(11) QE MET 83 + HB2 LEU 73 OK 35 100 35 100 2.4-5.9 1635/3.1=88, 2937/3.1=63, ~1898=36, 3.3/1903=34...(15) QB LEU 84 +?HB3 LEU 73 OK 24 83 50 58 1.9-5.3 2938/243=24, 2939/1920=23, 6.8/1903=13, 1912/1910=11 QE MET 83 -?HB3 LEU 73 poor 17 90 23 85 3.8-6.1 1635/1920=42, 2937/243=34, 996/998=23, 3.3/1903=22...(6) HB3 ARG 74 - HB2 LEU 373 poor 12 60 20 - 3.2-8.9 QB LEU 84 - HB2 LEU 373 far 7 95 8 - 4.4-6.6 HG2 ARG 70 -?HB3 LEU 373 lone 6 62 50 20 1.4-4.0 2586/235=10, 3659/998=9 HB3 ARG 74 -?HB3 LEU 73 far 5 50 10 - 4.2-6.1 HG2 ARG 70 -?HB3 LEU 73 far 3 62 5 - 4.3-7.0 QB LEU 84 -?HB3 LEU 373 far 2 83 3 - 4.5-6.7 HG2 ARG 70 - HB2 LEU 73 far 2 73 3 - 4.7-8.4 HB3 ARG 74 - HB2 LEU 73 far 2 60 3 - 3.9-6.8 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 5.1-10.7 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 5.7-9.0 QE MET 83 - HB2 LEU 373 far 0 100 0 - 6.0-8.3 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 6.4-10.7 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 6.5-9.7 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.9-9.6 HB2 LEU 45 - HB2 LEU 73 far 0 95 0 - 8.1-11.2 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 5.50 A increased from 4.82 A): 2 out of 24 assignments used, quality = 0.77: HG3 MET 83 + HB2 LEU 73 OK 68 93 73 100 2.8-5.0 2956/3.1=76, ~1635=54, 2955/3.1=47, ~2970=46...(19) HG3 MET 83 +?HB3 LEU 73 OK 29 82 55 64 4.0-6.5 2956/243=39, 2955/1920=26, 3.3/1902=10, 6.8/1902=10 HG3 PRO 40 - HB2 LEU 73 poor 16 71 23 - 3.3-9.4 HG3 PRO 40 -?HB3 LEU 73 far 7 59 13 - 4.8-8.8 QB GLU 67 -?HB3 LEU 373 far 4 82 5 - 5.0-10.2 QB GLN 71 - HB2 LEU 373 far 2 100 3 - 5.6-8.8 QB GLU 67 - HB2 LEU 373 far 2 93 3 - 4.9-10.6 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 5.8-9.5 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 6.2-10.5 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 7.0-8.0 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 7.5-10.0 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 8.6-10.8 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.6-11.6 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 9.2-11.1 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 1.8-3.3 319/753=85, 2610/999=66, 3.0/991=64, 2996/1933=45...(8) HA ARG 70 -?HB3 LEU 373 poor 13 95 43 32 4.1-6.2 3.9/1897=20, 1905/1900=9, 3.0/991=5 Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 2 out of 4 assignments used, quality = 0.97: HA ARG 70 + HB2 LEU 73 OK 89 95 95 100 2.4-5.0 1904/1.8=70, 2610/4.6=65, 319/4.0=56, ~991=50...(11) HA ARG 70 +?HB3 LEU 73 OK 74 83 100 90 1.8-3.3 319/752=57, 2610/998=50, 2688/2679=46, 2.5/2582=8 HA ARG 70 - HB2 LEU 373 poor 20 95 45 47 3.0-6.1 3.9/1902=16, ~2573=14, 214/239=13, 1904/1.8=9...(6) HA ARG 70 -?HB3 LEU 373 lone 2 83 40 5 4.1-6.2 3.9/1902=3 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 2.1-3.0 753=100, 3.0/2649=91, 1928/1895=86, 4.0/1900=85...(12) 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 2.8-3.9 4.0=100 H LEU 73 +?HB3 LEU 73 OK 88 89 100 98 2.1-3.0 752=68, 290/998=45, 3.0/235=41, 1928/1920=38...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 5.5-7.7 H LEU 73 - HB2 LEU 373 far 0 99 0 - 5.6-8.7 H ARG 78 - HB2 LEU 373 far 0 63 0 - 7.4-12.3 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): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 73 - HG LEU 373 far 7 100 8 - 3.6-6.2 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 5 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 88 92 100 96 2.2-3.0 752/1936=51, 1920/2.1=43, 243/2.1=43, 235/4.3=35...(9) HB2 LEU 73 - HG LEU 373 far 5 100 5 - 4.0-8.0 HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.9-15.9 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78, 3.1/1895=77, 2.9/2649=77...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.59 A increased from 4.08 A): 3 out of 13 assignments used, quality = 0.94: QE MET 83 + HG LEU 73 OK 82 100 83 100 2.6-4.7 1635/2.1=98, 2937/2.1=72, ~2956=38, ~1898=27...(13) QB LEU 84 + HG LEU 73 OK 54 81 68 100 1.8-4.6 2999/3.0=69, ~8279=51, ~2997=48, 2938/2.1=46...(20) QB LEU 84 + HG LEU 373 OK 22 81 28 99 2.9-5.8 ~8312=69, ~3067=57, 3114/8229=30, ~2993=24...(16) HB3 ARG 74 - HG LEU 73 poor 18 81 30 75 4.0-6.2 6.8/1896=28, 6.7/1936=27, 7.6=22, 5.6/236=20...(7) HB3 ARG 74 - HG LEU 373 far 4 81 5 - 3.3-10.0 QE MET 83 - HG LEU 373 far 0 100 0 - 4.8-8.1 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 5.7-10.5 HG LEU 86 - HG LEU 373 far 0 60 0 - 5.8-10.7 HG LEU 86 - HG LEU 73 far 0 60 0 - 6.0-9.0 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 6.9-11.3 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 7.6-10.2 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 8.4-11.9 HB2 LEU 45 - HG LEU 73 far 0 81 0 - 8.7-13.6 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 6 assignments used, quality = 0.00: HG2 PRO 40 + HG LEU 73 far 2 63 3 - 4.8-8.7 HG3 GLU 76 + HG LEU 73 far 0 97 0 - 5.7-9.9 HG3 GLU 76 + HG LEU 373 far 0 97 0 - 6.6-13.2 HB VAL 88 + HG LEU 73 far 0 63 0 - 8.1-12.3 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 8.2-11.3 HB VAL 88 + HG LEU 373 far 0 63 0 - 8.9-12.4 Violated in 18 structures by 1.08 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 2.3-3.6 4.3=100 HD2 ARG 70 - HG LEU 73 poor 18 100 25 74 1.5-6.8 2606/5.4=36, 1922/2.1=19, 240/1935=18, 1899/3.0=11...(9) HD2 ARG 70 - HG LEU 373 far 10 100 10 - 3.2-7.2 HA LEU 73 - HG LEU 373 far 0 100 0 - 5.1-8.7 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 73 poor 18 39 100 46 2.2-3.0 1777/2.1=15, 755/1936=13, 237/4.3=9, 210/1934=8...(7) QD1 LEU 73 - HG LEU 373 far 18 100 18 - 2.2-5.9 HB3 ARG 44 - HG LEU 73 far 0 93 0 - 6.2-10.4 HB3 ARG 44 - HG LEU 373 far 0 93 0 - 9.5-13.3 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 12 assignments used, quality = 1.00: QD1 LEU 84 + QD1 LEU 73 OK 86 93 93 100 1.4-2.0 2997=68, 1636/1635=52, 3067/2.1=40, 4.0/8279=28...(29) QD1 LEU 87 + QD1 LEU 73 OK 86 93 93 99 1.5-3.3 3115=82, 3133/2.1=38, 2.1/3110=22, ~3134=20...(23) ?HB3 LEU 73 + QD1 LEU 73 OK 70 96 100 73 1.9-3.2 754/1928=25, 1901/3.1=19, 1932/2.1=16, 209/210=16...(9) QD1 LEU 84 + QD1 LEU 373 OK 43 93 50 92 1.3-2.9 8312=64, 3067/2.1=47, 2.1/2993=21, 2.3/2939=13...(14) QD1 LEU 87 - QD1 LEU 373 far 9 93 10 - 2.5-4.5 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.3-11.0 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.3-12.1 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 8.4-11.5 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 8.4-12.0 QD2 LEU 89 - QD1 LEU 373 far 0 90 0 - 8.5-11.4 QD2 LEU 45 - QD1 LEU 373 far 0 73 0 - 10.0-14.2 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 1895=79, 1896/2.1=71, 1894/2.1=68, 1900/3.1=66...(15) QD2 LEU 87 + QD1 LEU 73 OK 37 65 58 97 1.4-3.5 2.1/3115=59, 3134/2.1=25, ~3133=24, 3.1/3130=20...(24) QD2 LEU 87 + QD1 LEU 373 OK 29 65 45 99 2.2-4.3 2.1/8270=69, 8229/2.1=54, 8223=49, 8222/2.1=33...(20) QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 7.8-9.6 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 7.9-11.3 HG LEU 65 - QD1 LEU 373 far 0 100 0 - 9.0-14.1 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 86 92 100 94 1.9-3.2 752/1928=49, 1910/2.1=35, 243/2.1=35, 242=35...(10) HB2 LEU 73 - QD1 LEU 373 poor 11 100 23 48 2.9-5.0 3.1/1930=19, ~1930=12, 242=6, ~1930=6...(9) ?HB3 LEU 73 - QD1 LEU 373 far 2 92 3 - 3.7-5.9 HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 8.8-14.3 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 9.1-13.7 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 4.13 A increased from 3.30 A): 5 out of 18 assignments used, quality = 0.98: QE MET 83 + QD1 LEU 73 OK 89 99 90 100 1.6-4.5 1635=99, 1636/2997=62, 2937/2.1=59, 4.2/2963=34...(22) QB LEU 84 + QD1 LEU 73 OK 56 68 83 100 1.8-4.3 2.3/2997=65, 2.5/8279=64, 2999/3.1=50, 2.5/2993=40...(33) HG LEU 87 + QD1 LEU 73 OK 39 65 60 100 2.3-5.1 2.1/3115=83, ~3133=40, 3.0/3130=38, 2.1/3110=35...(20) QB LEU 84 + QD1 LEU 373 OK 35 68 53 99 1.1-4.2 2.3/8312=64, ~3067=47, 8272/8270=37, 2.5/2993=31...(23) HB3 ARG 74 + QD1 LEU 73 OK 21 90 30 77 2.2-4.8 3.9/1002=28, 5.6/1922=25, 6.7/1928=23, 6.9=22...(7) HB3 ARG 74 - QD1 LEU 373 poor 18 90 20 - 2.6-6.9 QE MET 83 - QD1 LEU 373 far 10 99 10 - 3.9-5.3 HG LEU 87 - QD1 LEU 373 far 8 65 13 - 3.4-5.6 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 4.9-7.3 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 5.2-7.7 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 5.7-10.0 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 6.6-9.5 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 6.6-8.4 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 7.1-8.9 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 7.9-11.2 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 8.3-11.4 HB3 GLU 41 - QD1 LEU 373 far 0 93 0 - 8.6-12.8 HB2 LEU 45 - QD1 LEU 373 far 0 68 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 2 out of 7 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-3.7 4.1=90, 3.0/1928=64, 2.9/1895=58, ~1781=35...(32) HD2 ARG 70 + QD1 LEU 73 OK 26 100 43 60 1.7-4.8 2606/5.0=24, 2570/2997=13, 2599/4.7=8, 1914/2.1=8...(11) HD2 ARG 70 - QD1 LEU 373 poor 20 100 20 - 2.5-5.9 QD ARG 74 - QD1 LEU 73 poor 18 60 30 - 3.4-4.8 QD ARG 74 - QD1 LEU 373 poor 14 60 23 - 1.6-7.1 HA LEU 73 - QD1 LEU 373 far 0 97 0 - 4.2-6.2 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 6 assignments used, quality = 0.85: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.9-3.9 2940=56, 4.0/2997=52, 2.5/2939=46, 3123/3115=44...(32) HA LEU 84 + QD1 LEU 373 OK 31 78 40 98 3.0-5.1 4.0/8312=52, 3123/8270=48, 3.7/2993=29, 3124/8223=27...(21) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 7.5-9.6 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 8.1-10.5 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.4-12.2 HA LEU 45 - QD1 LEU 373 far 0 78 0 - 9.2-14.4 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.50 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.77: HA MET 83 + QD1 LEU 73 OK 77 100 78 100 3.5-6.3 2972=99, 2973/2.1=99, 3.0/2963=73, 5.2/1635=73...(16) HA MET 83 - QD1 LEU 373 far 0 100 0 - 5.9-8.4 Violated in 7 structures by 0.18 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.25 A increased from 4.00 A): 2 out of 4 assignments used, quality = 0.88: HZ3 TRP 72 + QD1 LEU 73 OK 81 85 95 100 1.4-4.4 217=58, 218/2.1=57, ~207=45, 2.4/206=41...(23) HE3 TRP 72 + QD1 LEU 73 OK 40 100 40 100 2.6-4.8 208/3.1=62, 211/2.1=60, 210=57, 2.5/217=50...(19) HZ3 TRP 72 - QD1 LEU 373 far 11 85 13 - 2.5-7.2 HE3 TRP 72 - QD1 LEU 373 far 0 100 0 - 4.5-7.6 Violated in 0 structures by 0.00 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.95 A increased from 4.40 A): 3 out of 10 assignments used, quality = 0.83: HH2 TRP 72 + QD1 LEU 73 OK 55 60 93 100 1.8-5.0 2.4/217=63, 207/2.1=55, ~218=55, ~198=53...(25) HZ2 TRP 72 + QD1 LEU 73 OK 40 100 40 100 3.3-6.4 198/2.1=81, 191/3.1=70, ~207=61, 2.5/206=53...(19) H TRP 72 + QD1 LEU 73 OK 38 76 50 100 2.9-5.4 1935/2.1=64, 4.7/1928=64, 1341/2.1=49, 1853/4.1=45...(12) HH2 TRP 72 - QD1 LEU 373 poor 20 60 33 - 3.0-6.9 HZ2 TRP 72 - QD1 LEU 373 far 5 100 5 - 4.8-7.7 H TRP 72 - QD1 LEU 373 far 4 76 5 - 4.5-7.9 H GLU 67 - QD1 LEU 373 far 0 85 0 - 6.5-10.0 H GLU 67 - QD1 LEU 73 far 0 85 0 - 7.1-10.6 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 7.2-9.9 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 8.0-10.6 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): 1 out of 2 assignments used, quality = 0.55: H LEU 87 + QD1 LEU 73 OK 55 100 55 100 4.2-6.3 1102/2.1=95, 1104/3115=87, 359/1100=66, 1110/3130=62...(10) H LEU 87 - QD1 LEU 373 far 2 100 3 - 5.5-7.6 Violated in 6 structures by 0.10 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.35: H LEU 73 + QD1 LEU 73 OK 35 100 35 100 1.8-4.4 754/3.1=58, 755=56, 1936/2.1=44, 106/2.1=44...(21) H LEU 73 - QD1 LEU 373 far 0 100 0 - 4.2-7.8 Violated in 7 structures by 0.12 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.96: H ARG 74 + QD1 LEU 73 OK 95 100 95 100 1.2-3.3 5.0=100 H ARG 74 + QD1 LEU 373 OK 29 100 40 73 2.3-6.0 1004/8196=37, 3026/8312=29, 1001/1930=25, 1002=14 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 23 99 28 85 1.5-3.9 3133/8270=27, 8186/3115=26, 3067/8312=21, 3134/8223=19...(22) 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 9 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 85 97 100 88 2.0-2.4 754/106=47, 8277/2.1=24, 236/4.1=23, 241/3.1=20...(10) HG LEU 73 - QD2 LEU 373 far 0 96 0 - 3.6-6.2 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 6.2-10.7 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.3-9.8 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 7.7-10.9 QD1 LEU 45 - QD2 LEU 373 far 0 86 0 - 9.2-12.9 QD2 LEU 93 - QD2 LEU 73 far 0 99 0 - 10.0-14.6 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 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 98 100 100 99 1.3-1.9 3115/2.1=58, 3133=48, 2.1/3134=36, 1104/1102=28...(25) QD1 LEU 84 + QD2 LEU 73 OK 97 100 98 100 1.4-3.2 3067=56, 2997/2.1=48, 1636/2937=30, 2.3/2938=27...(30) ?HB3 LEU 73 + QD2 LEU 73 OK 59 94 100 62 2.0-2.4 1918/2.1=20, 209/211=19, 205/207=15, 216/218=13...(7) QD1 LEU 84 + QD2 LEU 373 OK 48 100 50 96 1.7-3.2 8312/2.1=75, 3067=58, 2.3/2938=13, ~2993=12...(14) QD1 LEU 87 - QD2 LEU 373 far 12 100 13 - 2.2-5.5 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 6.7-9.9 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.9-10.0 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 7.2-11.0 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.4-11.1 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 7.5-10.5 QD2 LEU 45 - QD2 LEU 373 far 0 95 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.26 A increased from 4.01 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 87 +?HB3 LEU 73 OK 93 100 95 98 1.8-3.5 3115/1895=81, 3133/1894=63, 3094/208=38, 8272/1897=25...(11) QD1 LEU 84 +?HB3 LEU 73 OK 80 100 80 100 1.7-4.2 2997/1895=64, 8321/753=63, 3067/1894=59, 2996/1904=56...(14) QD1 LEU 84 -?HB3 LEU 373 far 17 100 18 - 4.0-5.0 Violated in 0 structures by 0.00 A. Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.96: HE3 TRP 72 + HG LEU 73 OK 86 96 90 100 2.9-5.0 208/3.0=74, 211/2.1=72, ~218=51, 210/2.1=48...(14) HZ3 TRP 72 + HG LEU 73 OK 68 68 100 100 1.6-4.6 ~207=57, 1925/2.1=56, 218/2.1=55, ~211=49...(20) HZ3 TRP 72 - HG LEU 373 far 3 68 5 - 4.6-10.1 HE3 TRP 72 - HG LEU 373 far 0 96 0 - 6.2-10.3 Violated in 0 structures by 0.00 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 1 out of 8 assignments used, quality = 0.48: H TRP 72 + HG LEU 73 OK 48 81 60 100 2.7-6.2 4.7/1936=64, 1341/2.1=63, 1853/4.3=56, 291/5.4=52...(10) HZ2 TRP 72 - HG LEU 73 far 17 100 18 - 3.2-6.9 HZ2 TRP 72 - HG LEU 373 far 2 100 3 - 5.5-9.8 H TRP 72 - HG LEU 373 far 0 81 0 - 6.1-9.6 QE PHE 47 - HG LEU 73 far 0 100 0 - 8.2-11.6 H GLU 67 - HG LEU 73 far 0 81 0 - 8.3-12.9 H GLU 67 - HG LEU 373 far 0 81 0 - 8.8-11.9 QE PHE 47 - HG LEU 373 far 0 100 0 - 9.6-12.1 Violated in 8 structures by 0.14 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 = 0.96: H LEU 73 + HG LEU 73 OK 96 99 98 100 1.8-4.7 1928/2.1=93, 754/3.0=85, 5.2=74, 106/2.1=73...(22) H ARG 78 - HG LEU 73 far 0 65 0 - 4.9-6.9 H LEU 73 - HG LEU 373 far 0 99 0 - 5.8-10.8 H ARG 78 - HG LEU 373 far 0 65 0 - 7.1-11.5 Violated in 2 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 2 out of 16 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 27 54 73 70 1.3-3.4 3006/4.4=29, 3026/4.3=26, 2680/4.4=19, 2997/6.4=10...(7) ?HB3 LEU 73 - QG ARG 374 far 3 52 5 - 3.1-9.7 QD1 LEU 84 - QG ARG 374 far 0 54 0 - 3.9-8.5 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 4.4-6.5 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 4.5-8.1 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 5.3-11.6 QD1 LEU 65 - HG LEU 45 far 0 71 0 - 8.1-11.5 QD1 LEU 87 - HG LEU 345 far 0 97 0 - 8.5-14.2 QD2 LEU 89 - QG ARG 374 far 0 56 0 - 9.2-15.2 QD1 LEU 84 - HG LEU 45 far 0 97 0 - 9.4-14.8 QD2 LEU 89 - HG LEU 345 far 0 98 0 - 9.5-18.1 QD2 LEU 89 - QG ARG 74 far 0 56 0 - 9.5-13.9 QD2 LEU 89 - HG LEU 45 far 0 98 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 1 out of 13 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 374 far 7 57 13 - 3.1-9.7 HG LEU 73 - QG ARG 374 poor 6 28 20 - 1.6-9.9 HG LEU 73 - QG ARG 74 far 5 28 18 - 1.7-6.5 QD1 LEU 89 - HG LEU 345 far 0 99 0 - 8.1-18.7 HG LEU 73 - HG LEU 45 far 0 57 0 - 8.7-14.7 QD1 LEU 89 - QG ARG 374 far 0 58 0 - 8.8-15.0 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.0-14.6 QD2 LEU 93 - HG LEU 45 far 0 73 0 - 9.1-17.4 QD1 LEU 89 - HG LEU 45 far 0 99 0 - 9.4-17.0 QD2 LEU 93 - HG LEU 345 far 0 73 0 - 9.7-19.3 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 2.2-2.6 3.1=93, 1942/2.1=70, 1.8/1941=52, 1870/1950=25...(12) QB ALA 115 - QD1 LEU 89 far 1 51 3 - 3.0-6.7 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 4.1-11.8 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 4.2-8.8 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 4.6-9.1 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 5.5-8.5 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 6.2-10.0 HB3 LEU 45 - QD1 LEU 389 far 0 61 0 - 8.0-19.6 HB3 LEU 93 - QD1 LEU 345 far 0 81 0 - 8.6-18.0 HB3 LEU 93 - QD1 LEU 45 far 0 81 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 22 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 - 3.9-7.3 QG ARG 48 - QD1 LEU 389 far 0 60 0 - 5.1-14.0 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.1-5.9 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 5.7-12.0 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 6.4-9.1 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 6.5-13.1 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 6.8-11.0 QB ALA 43 - QD1 LEU 345 far 0 100 0 - 7.1-13.1 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 7.2-9.3 QG ARG 48 - QD1 LEU 345 far 0 100 0 - 7.6-13.4 HG LEU 45 - QD1 LEU 389 far 0 61 0 - 8.1-18.7 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 8.5-12.7 QG ARG 74 - QD1 LEU 389 far 0 31 0 - 8.8-15.0 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.0-14.6 HG LEU 45 - QD1 LEU 89 far 0 61 0 - 9.4-17.0 HG2 LYS 80 - QD1 LEU 89 far 0 58 0 - 9.5-16.5 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 9.5-13.0 QB ALA 95 - QD1 LEU 345 far 0 100 0 - 9.6-13.4 HG2 LYS 80 - QD1 LEU 389 far 0 58 0 - 9.7-18.7 QB ALA 43 - QD1 LEU 389 far 0 60 0 - 9.7-16.3 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 25 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.4 3.1=82, 1.8/1939=63, ~1942=35, 1583/1948=31...(11) 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 1 57 3 - 3.0-7.3 HB2 LEU 86 - QD1 LEU 389 far 1 57 3 - 3.0-9.2 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 3.4-9.7 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.2-6.2 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 5.3-9.7 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 5.3-7.9 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 6.0-10.5 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 6.0-8.9 QB ARG 48 - QD1 LEU 389 far 0 33 0 - 6.2-15.4 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 6.3-13.5 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 6.7-9.8 HG3 PRO 109 - QD1 LEU 389 far 0 59 0 - 6.8-11.5 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.6-12.0 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 8.1-13.4 QE MET 83 - QD1 LEU 389 far 0 47 0 - 8.8-13.1 QB ARG 48 - QD1 LEU 345 far 0 65 0 - 8.8-13.6 HG LEU 89 - QD1 LEU 345 far 0 73 0 - 8.9-19.7 QB LEU 84 - QD1 LEU 45 far 0 100 0 - 9.1-13.8 HB2 LEU 45 - QD1 LEU 389 far 0 61 0 - 9.2-19.3 QD LYS 80 - QD1 LEU 389 far 0 52 0 - 9.4-16.3 QE MET 83 - QD1 LEU 45 far 0 87 0 - 9.6-12.9 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.6-12.4 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 15 assignments used, quality = 0.95: HB3 LEU 45 + QD2 LEU 45 OK 95 99 100 96 2.1-2.4 3.1=65, 1939/2.1=48, 2.9/764=40, ~1941=20...(10) HB3 LEU 93 - QD2 LEU 389 far 3 59 5 - 2.0-10.3 QB ALA 115 - QD2 LEU 89 far 2 96 3 - 2.2-6.2 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 3.3-7.5 HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 3.5-8.4 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 3.6-7.8 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 4.1-7.9 HB3 LEU 93 - QD2 LEU 345 far 0 63 0 - 6.0-16.1 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 7.3-14.5 QB ALA 115 - QD2 LEU 345 far 0 99 0 - 8.7-16.7 HB3 LEU 45 - QD2 LEU 345 far 0 99 0 - 9.5-18.5 QB ALA 115 - QD2 LEU 45 far 0 99 0 - 9.6-14.9 HB3 LEU 45 - QD2 LEU 389 far 0 97 0 - 9.6-18.0 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 19 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD2 LEU 45 far 15 99 15 - 1.8-5.5 QG ARG 46 - QD2 LEU 45 far 10 81 13 - 1.9-6.0 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 4.7-10.2 QG ARG 48 - QD2 LEU 389 far 0 96 0 - 5.5-13.5 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 5.6-9.6 QB ALA 43 - QD2 LEU 345 far 0 89 0 - 5.7-12.2 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 6.0-16.2 QG ARG 48 - QD2 LEU 345 far 0 99 0 - 6.1-12.5 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 6.2-6.8 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 6.4-10.8 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 7.4-11.4 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 7.7-11.4 HG2 LYS 80 - QD2 LEU 89 far 0 98 0 - 8.4-17.4 HG LEU 45 - QD2 LEU 389 far 0 94 0 - 9.5-18.1 HG LEU 45 - QD2 LEU 89 far 0 94 0 - 9.9-16.2 HG2 LYS 80 - QD2 LEU 389 far 0 98 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 1 out of 29 assignments used, quality = 0.70: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 QB ARG 48 - QD2 LEU 45 far 8 65 13 - 1.8-4.8 HB2 LEU 86 - QD2 LEU 389 far 5 95 5 - 2.1-8.7 HG LEU 89 - QD2 LEU 389 far 2 70 3 - 2.8-7.5 HB2 LEU 45 - QD2 LEU 45 far 0 100 0 - 3.1-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 3.7-7.8 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 3.9-8.5 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.5-9.3 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 4.8-8.2 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 5.5-9.3 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 6.1-10.0 HG LEU 89 - QD2 LEU 345 far 0 73 0 - 6.7-17.8 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 6.8-11.0 QB ARG 48 - QD2 LEU 389 far 0 62 0 - 6.9-14.7 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 6.9-12.8 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 6.9-12.4 QB ARG 48 - QD2 LEU 345 far 0 65 0 - 7.6-12.7 QD LYS 80 - QD2 LEU 89 far 0 90 0 - 8.6-15.4 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 8.9-12.1 HG3 PRO 109 - QD2 LEU 345 far 0 99 0 - 9.0-21.7 QE MET 83 - QD2 LEU 89 far 0 83 0 - 9.1-12.8 QE MET 83 - QD2 LEU 389 far 0 83 0 - 9.1-14.7 QB LEU 84 - QD2 LEU 45 far 0 100 0 - 9.2-13.7 HB2 LEU 45 - QD2 LEU 345 far 0 100 0 - 9.3-18.0 HG LEU 89 - QD2 LEU 45 far 0 73 0 - 9.3-16.2 HB2 LEU 86 - QD2 LEU 345 far 0 98 0 - 9.6-16.1 QE MET 83 - QD2 LEU 45 far 0 87 0 - 9.7-13.5 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 8 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.1-2.4 3.1=100 QD1 LEU 87 - HB3 LEU 45 far 0 99 0 - 5.7-11.4 QD1 LEU 65 - HB3 LEU 45 far 0 99 0 - 8.6-11.2 QD1 LEU 87 - HB3 LEU 345 far 0 99 0 - 9.3-13.3 QD2 LEU 45 - HB3 LEU 345 far 0 89 0 - 9.5-18.5 QD2 LEU 89 - HB3 LEU 345 far 0 98 0 - 9.6-18.0 QD1 LEU 65 - HB3 LEU 345 far 0 99 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-2.6 3.1=100 QD2 LEU 93 - HB3 LEU 345 far 0 73 0 - 7.9-18.3 QD1 LEU 89 - HB3 LEU 345 far 0 99 0 - 8.0-19.6 HG LEU 73 - HB3 LEU 45 far 0 57 0 - 9.0-15.3 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 1 out of 11 assignments used, quality = 0.78: HA ALA 42 + QD1 LEU 45 OK 78 83 100 94 1.8-2.9 1581=78, 1583/3.1=44, 2.9/1951=32, 680/1950=21...(6) HA GLU 90 - QD1 LEU 389 poor 20 61 33 - 1.9-8.3 HA GLU 90 - QD1 LEU 89 far 8 61 13 - 2.7-5.7 HA ALA 43 - QD1 LEU 45 far 0 99 0 - 4.1-6.7 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 4.5-7.5 HA GLU 90 - QD1 LEU 345 far 0 100 0 - 6.2-15.0 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 7.1-10.0 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 7.2-11.7 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 7.8-13.9 HA ALA 43 - QD1 LEU 345 far 0 99 0 - 8.1-16.0 HA LEU 96 - QD1 LEU 389 far 0 33 0 - 9.5-16.5 Violated in 0 structures by 0.00 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.18 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.97: H LEU 45 + HG LEU 45 OK 97 100 98 100 2.0-4.0 685/3.0=76, 687/3.0=73, 688/2.1=70, 4.8=67...(14) Violated in 1 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 3.4-4.2 688=95, 685/3.1=76, 1949/2.1=73, 687/3.1=73...(15) H LEU 93 - QD1 LEU 389 far 8 45 18 - 3.1-10.5 H LEU 93 - QD1 LEU 89 far 5 45 10 - 3.3-8.6 H LEU 62 - QD1 LEU 389 far 0 60 0 - 6.4-11.1 H LEU 62 - QD1 LEU 89 far 0 60 0 - 7.3-11.3 H GLN 64 - QD1 LEU 389 far 0 52 0 - 8.3-11.7 H LEU 45 - QD1 LEU 389 far 0 60 0 - 9.0-18.3 H GLN 64 - QD1 LEU 89 far 0 52 0 - 9.6-13.0 H LEU 93 - QD1 LEU 345 far 0 85 0 - 9.8-17.4 H LEU 93 - QD1 LEU 45 far 0 85 0 - 9.8-16.2 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 1 out of 7 assignments used, quality = 0.74: H ALA 42 + QD1 LEU 45 OK 74 98 80 94 2.6-4.1 2.9/1948=87, ~1583=38, 579/6.8=25 H ALA 43 - QD1 LEU 45 poor 15 68 23 - 4.1-5.0 H GLU 85 - QD1 LEU 89 far 0 54 0 - 5.4-8.7 H GLU 85 - QD1 LEU 389 far 0 54 0 - 6.4-9.9 HE21 GLN 71 - QD1 LEU 345 far 0 81 0 - 6.7-11.2 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 7.7-11.8 H VAL 119 - QD1 LEU 89 far 0 45 0 - 8.8-12.3 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 6 assignments used, quality = 0.92: H ARG 46 + QD1 LEU 45 OK 92 100 93 100 3.2-4.8 669=100, 665/3.1=85, 1955/2.1=78, 667/3.1=73...(16) H LEU 87 - QD1 LEU 89 far 0 41 0 - 5.2-7.7 H LEU 87 - QD1 LEU 389 far 0 41 0 - 5.9-10.0 H LEU 87 - QD1 LEU 45 far 0 78 0 - 7.2-12.5 H ARG 46 - QD1 LEU 345 far 0 100 0 - 9.3-17.9 H ARG 46 - QD1 LEU 389 far 0 60 0 - 9.9-19.7 Violated in 1 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.32 A increased from 3.84 A): 1 out of 12 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 3.3-4.3 4.4=98, 3.0/764=87, 685/3.1=77, 1949/2.1=75...(13) H LEU 93 - QD2 LEU 89 poor 14 81 35 48 3.2-7.6 4.6/3200=27, 444/3185=22, 1863/8.6=8 H LEU 93 - QD2 LEU 389 poor 10 81 33 38 1.5-8.6 4.6/3200=17, 3.6/3230=9, 444/3185=9, 442/3744=4...(6) H LEU 62 - QD2 LEU 389 far 0 98 0 - 4.8-9.3 H LEU 62 - QD2 LEU 89 far 0 98 0 - 5.0-10.1 H GLN 64 - QD2 LEU 389 far 0 90 0 - 6.6-10.5 H LEU 93 - QD2 LEU 345 far 0 85 0 - 7.3-15.6 H LEU 93 - QD2 LEU 45 far 0 85 0 - 7.4-14.1 H GLN 64 - QD2 LEU 89 far 0 90 0 - 7.5-11.9 H LEU 45 - QD2 LEU 345 far 0 100 0 - 8.2-16.1 H LEU 45 - QD2 LEU 389 far 0 98 0 - 9.5-17.0 H GLN 64 - QD2 LEU 345 far 0 93 0 - 9.6-12.6 Violated in 1 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.15 A increased from 4.85 A): 1 out of 5 assignments used, quality = 0.87: H ARG 48 + QD2 LEU 45 OK 87 100 88 100 3.1-5.4 748=98, 1958/764=80, 745/6.4=34, 132/7.8=28...(6) H ARG 48 - QD2 LEU 345 far 0 100 0 - 8.3-15.0 H ARG 48 - QD2 LEU 389 far 0 98 0 - 8.6-15.4 H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.5-12.3 H ARG 74 - QD2 LEU 45 far 0 76 0 - 9.8-14.3 Violated in 1 structures by 0.01 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 6 assignments used, quality = 0.95: H ARG 46 + QD2 LEU 45 OK 95 100 95 100 2.8-4.7 3.6/764=82, 665/3.1=81, 5.1=73, 669/2.1=73...(16) H LEU 87 - QD2 LEU 89 far 2 62 3 - 4.3-7.8 H LEU 87 - QD2 LEU 389 far 0 62 0 - 4.8-9.5 H LEU 87 - QD2 LEU 45 far 0 65 0 - 6.9-12.1 H ARG 46 - QD2 LEU 345 far 0 100 0 - 7.1-16.7 H LEU 87 - QD2 LEU 345 far 0 65 0 - 9.9-14.7 Violated in 1 structures by 0.01 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 3.2-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 7.4-11.5 H LEU 87 - HA LEU 45 far 0 97 0 - 8.2-12.1 H LEU 87 - HA LEU 362 far 0 78 0 - 8.5-11.2 H ARG 46 - HA LEU 345 far 0 90 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 2 out of 11 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-2.9 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 362 far 2 72 3 - 3.6-8.1 H GLN 64 - HA LEU 62 far 2 72 3 - 3.7-4.5 H LEU 62 - HA LEU 362 far 0 82 0 - 3.9-6.9 H LEU 93 - HA LEU 362 far 0 64 0 - 4.3-6.3 H LEU 93 - HA LEU 62 far 0 64 0 - 5.2-8.0 H LEU 93 - HA LEU 345 far 0 85 0 - 8.3-17.3 H GLN 64 - HA LEU 345 far 0 93 0 - 8.9-13.0 H LEU 93 - HA LEU 45 far 0 85 0 - 9.1-14.8 H LEU 45 - HA LEU 345 far 0 100 0 - 9.5-16.1 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 = 0.90: H ARG 48 + HA LEU 45 OK 90 100 98 92 3.1-4.1 1954/764=53, 4.3/103=46, 132/673=44, 745/5.3=31...(6) H ARG 48 - HA LEU 62 far 0 82 0 - 8.9-11.8 H ARG 48 - HA LEU 345 far 0 100 0 - 9.0-15.6 H ASP 120 - HA LEU 362 far 0 66 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.8 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 2.0-2.4 3.4=100 H ARG 46 - QB ARG 346 far 0 100 0 - 9.3-16.6 Violated in 0 structures by 0.00 A. Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 46 + QG ARG 46 OK 97 97 100 100 2.4-3.6 664/2.1=93, 4.2=91, 661/2.1=75, 397/4.3=52...(16) 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 1.9-3.1 661=90, 664/2.2=89, 1961/2.1=83, 2.9/1170=74...(16) Violated in 0 structures by 0.00 A. Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.50 A increased from 4.24 A): 1 out of 9 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 2.1-4.5 235/2.5=90, 3.0/3552=73, 3562/2.5=72, 3566/3.3=65...(19) H ILE 100 - QD ARG 103 far 0 95 0 - 5.1-7.6 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.4-8.5 HZ2 TRP 72 - QD ARG 46 far 0 100 0 - 7.8-10.4 H TRP 72 - QD ARG 46 far 0 73 0 - 8.3-11.7 H GLU 67 - QD ARG 46 far 0 87 0 - 8.3-11.5 QE PHE 47 - QD ARG 346 far 0 100 0 - 9.1-11.3 H GLU 67 - QD ARG 346 far 0 87 0 - 9.3-11.4 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 0 60 0 - 6.3-6.8 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 7.7-10.7 HB2 PHE 47 - QG ARG 346 far 0 60 0 - 9.0-14.5 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 1 out of 2 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 2 out of 11 assignments used, quality = 0.97: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.2 2.2=100 HB3 ARG 103 + QD ARG 103 OK 22 80 33 85 2.1-3.4 3.3=56, 3.0/3552=28, 4.0/1963=17, ~3545=12...(9) HG LEU 122 - QD ARG 103 far 7 97 8 - 2.3-5.8 HB3 GLU 125 - QD ARG 103 far 0 97 0 - 4.8-11.0 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.2-9.1 HG LEU 118 - QD ARG 103 far 0 97 0 - 6.4-10.6 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 7.0-19.6 HB3 GLU 125 - QD ARG 403 far 0 97 0 - 9.2-24.6 HB3 GLU 113 - QD ARG 403 far 0 83 0 - 9.5-24.3 QB ARG 46 - QD ARG 346 far 0 97 0 - 9.6-16.7 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 9.6-13.4 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 2 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.3-2.8 2.4=100 QD PHE 47 - HB3 PHE 347 far 0 100 0 - 4.4-8.2 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 6.3-10.8 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 7.2-11.4 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 8.8-12.6 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 6 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.6 4.1=100 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 6.3-11.1 H PHE 47 - HB3 PHE 347 far 0 99 0 - 7.3-12.3 HE21 GLN 64 - HB3 PHE 392 far 0 65 0 - 7.4-10.9 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 8.0-13.4 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 8.2-14.4 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 2.2-3.6 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 6.6-11.8 H PHE 47 - HB2 PHE 347 far 0 99 0 - 6.7-11.6 HE21 GLN 64 - HB2 PHE 347 far 0 99 0 - 7.1-10.9 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 2.3-2.6 2.4=100 QD PHE 47 - HB2 PHE 347 far 15 100 15 - 3.6-7.7 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 2.5-3.5 3.7=100 QD PHE 47 - HA PHE 347 far 0 100 0 - 5.5-9.7 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 lone 0 95 33 0 3.2-7.5 QG ARG 66 - HA PHE 347 far 0 60 0 - 4.9-9.6 QG ARG 66 - HA PHE 47 far 0 60 0 - 7.7-10.6 QB ALA 63 - HA PHE 47 far 0 95 0 - 8.0-10.8 Violated in 9 structures by 0.49 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 68 + HA PHE 47 OK 95 100 95 100 1.8-2.9 2486=99, 2484/3.0=59, 2511/3.7=51, 2512/3.0=47...(8) QD1 LEU 68 - HA PHE 347 far 5 100 5 - 3.6-8.6 Violated in 2 structures by 0.06 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 - 7.7-11.2 QB TYR 52 + HB2 PHE 347 far 0 97 0 - 8.7-13.5 QB TYR 52 + HB2 PHE 47 far 0 97 0 - 9.6-12.0 Violated in 20 structures by 4.51 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.7 2.2=100 QB ARG 48 - QD ARG 348 far 0 100 0 - 5.4-12.6 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 5.5-9.2 HG LEU 86 - QD ARG 48 far 0 85 0 - 6.0-14.2 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 7.4-13.9 HG LEU 87 - QD ARG 48 far 0 78 0 - 8.4-14.0 HB3 GLU 41 - QD ARG 348 far 0 98 0 - 8.6-15.5 HB2 ARG 108 - QD ARG 348 far 0 76 0 - 9.7-26.5 Violated in 0 structures by 0.00 A. Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 1 out of 11 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 1.9-2.1 2.1=100 HG LEU 45 - QD ARG 48 far 2 90 3 - 3.7-7.7 QG ARG 46 - QD ARG 48 far 0 90 0 - 4.2-8.0 QG ARG 46 - QD ARG 348 far 0 90 0 - 4.4-12.4 QB ALA 95 - QD ARG 48 far 0 85 0 - 5.1-9.5 QB ALA 95 - QD ARG 348 far 0 85 0 - 5.5-10.6 QG ARG 48 - QD ARG 348 far 0 95 0 - 5.5-12.2 QB ALA 43 - QD ARG 348 far 0 78 0 - 6.7-10.1 HG LEU 45 - QD ARG 348 far 0 90 0 - 6.9-15.0 QB ALA 43 - QD ARG 48 far 0 78 0 - 7.1-9.8 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 1.9-2.1 2.1=100 QD ARG 48 - QG ARG 348 far 0 99 0 - 5.5-12.2 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 1.9-2.7 2.2=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 5.4-12.6 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 4 assignments used, quality = 0.87: QD PHE 47 + QD ARG 48 OK 87 97 90 100 2.2-5.4 2.2/1982=71, 1987/2.1=71, 4.3/744=59, ~1345=56...(10) HE21 GLN 105 - QD ARG 348 far 6 73 8 - 4.7-21.2 HE21 GLN 105 - QD ARG 48 far 2 73 3 - 2.8-17.2 QD PHE 47 - QD ARG 348 lone 0 97 38 1 2.9-8.4 Violated in 3 structures by 0.03 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 5.39 A increased from 4.79 A): 1 out of 8 assignments used, quality = 0.76: QE PHE 47 + QD ARG 48 OK 76 87 88 100 2.1-5.4 1345/2.5=86, 2.2/1981=82, 1988/2.1=76, ~1987=58...(8) H GLU 67 - QD ARG 348 far 7 100 8 - 4.3-9.8 QE PHE 47 - QD ARG 348 far 7 87 8 - 4.4-10.0 HZ2 TRP 72 - QD ARG 48 far 4 78 5 - 4.5-10.9 HH2 TRP 72 - QD ARG 48 far 0 97 0 - 6.0-12.8 HZ2 TRP 72 - QD ARG 348 far 0 78 0 - 8.6-14.9 H GLU 67 - QD ARG 48 far 0 100 0 - 8.9-12.6 H ILE 100 - QD ARG 48 far 0 71 0 - 9.2-20.4 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 100 2.5-4.8 5.2=100 H ARG 48 - QD ARG 348 far 12 99 13 - 4.3-12.0 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 3 assignments used, quality = 0.00: H GLN 105 + QD ARG 48 far 0 60 0 - 7.2-19.0 H GLN 105 + QD ARG 348 far 0 60 0 - 7.4-22.0 H GLU 60 + QD ARG 348 far 0 57 0 - 8.4-14.8 Violated in 20 structures by 4.87 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 - 7.3-15.3 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 4 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.0-4.7 1981/2.1=75, 2.2/1988=72, 4.3/747=70, 1998/3.4=58...(11) QD PHE 47 - QG ARG 348 far 15 100 15 - 2.6-8.1 HE21 GLN 105 - QG ARG 348 far 5 93 5 - 4.3-19.2 HE21 GLN 105 - QG ARG 48 far 2 93 3 - 4.0-17.1 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 = 0.76: QE PHE 47 + QG ARG 48 OK 76 87 88 100 1.7-4.9 1345/2.9=83, 2.2/1987=82, 1982/2.1=81, ~1981=62...(10) QE PHE 47 - QG ARG 348 far 2 87 3 - 4.8-9.9 H GLU 67 - QG ARG 348 far 0 100 0 - 5.8-9.1 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.2-11.2 HH2 TRP 72 - QG ARG 48 far 0 97 0 - 7.1-13.2 H GLU 67 - QG ARG 48 far 0 100 0 - 7.9-12.2 HZ2 TRP 72 - QG ARG 348 far 0 78 0 - 8.7-14.0 H ILE 100 - QG ARG 48 far 0 71 0 - 9.1-19.4 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.99: H ARG 48 + QG ARG 48 OK 99 100 100 99 1.9-4.0 4.4=99 H ARG 48 - QG ARG 348 far 0 100 0 - 4.6-11.1 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 2.1-3.2 2.9=100 HE ARG 48 - QG ARG 348 far 0 99 0 - 7.0-13.9 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 2.0-2.5 3.3=100 H ARG 48 - QB ARG 348 far 0 100 0 - 5.5-11.3 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 1 assignment used, quality = 0.00: H GLN 101 + QB ARG 48 far 0 65 0 - 9.5-18.3 Violated in 20 structures by 11.03 A. 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 2.6-3.7 4.0=100 H CYS 49 - QB ARG 348 far 0 100 0 - 5.0-11.2 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 6 assignments used, quality = 0.92: QE PHE 47 + QB ARG 48 OK 92 100 93 99 2.3-5.3 ~1987=58, ~1981=58, 1982/2.2=54, 1988/2.1=53...(7) QE PHE 47 - QB ARG 348 far 7 100 8 - 3.9-9.3 H GLU 67 - QB ARG 348 far 0 83 0 - 5.6-8.6 HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 6.4-10.8 H GLU 67 - QB ARG 48 far 0 83 0 - 8.5-11.5 HZ2 TRP 72 - QB ARG 348 far 0 100 0 - 8.9-13.5 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 = 0.52: HE22 GLN 91 + HA ARG 48 OK 52 97 55 97 1.9-5.0 1.7/1996=91, 1162/3.4=39, ~1064=38 HE22 GLN 91 - HA ARG 348 lone 0 97 25 1 3.7-9.3 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 6 assignments used, quality = 0.51: HE21 GLN 91 + HA ARG 48 OK 51 87 63 95 1.8-4.7 1.7/1995=69, 414=62, 1064/3.4=39, ~1162=25 HE21 GLN 91 - HA ARG 348 far 4 87 5 - 4.5-8.4 HE22 GLN 101 - HA ARG 348 far 0 76 0 - 6.7-14.9 HE22 GLN 105 - HA ARG 348 far 0 100 0 - 6.9-19.8 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 8.1-17.9 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 4 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.1-3.7 141/3.6=90, 770=90, 773/6.0=47, 777/3.4=46...(7) H PHE 50 - HA ARG 348 far 0 99 0 - 5.9-10.3 QD PHE 92 - HA ARG 348 far 0 89 0 - 6.8-12.5 QD PHE 92 - HA ARG 48 far 0 89 0 - 7.2-9.4 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 4 assignments used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 100 2.1-4.0 6.0=74, 1987/3.4=64, 101/5.3=64, 1981/1185=62...(7) QD PHE 47 - HA ARG 348 far 17 97 18 - 3.2-7.6 HE21 GLN 105 - HA ARG 348 far 0 73 0 - 6.1-21.1 HE21 GLN 105 - HA ARG 48 far 0 73 0 - 6.9-19.0 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 - 5.6-11.4 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 2.7-2.9 3.0=100 H ARG 48 - HA ARG 348 far 0 100 0 - 6.5-11.4 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 4 assignments used, quality = 0.00: H LEU 68 + HA ARG 348 far 5 100 5 - 4.5-8.0 H LEU 68 + HA ARG 48 far 0 100 0 - 7.7-9.7 H LEU 89 + HA ARG 48 far 0 100 0 - 8.4-12.0 H LEU 89 + HA ARG 348 far 0 100 0 - 8.8-15.2 Violated in 18 structures by 1.18 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.50 A increased from 5.10 A): 1 out of 5 assignments used, quality = 0.68: HA ARG 46 + HB2 CYS 49 OK 68 90 78 97 2.2-5.3 2003/1.8=88, 757/760=72, 6.3/3185=3 HA GLN 91 - HB2 CYS 349 far 0 65 0 - 7.2-14.8 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 8.3-13.3 HA PHE 92 - HB2 CYS 349 far 0 100 0 - 9.2-15.3 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.8-13.2 Violated in 11 structures by 0.14 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 5.19 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.76: HA ARG 46 + HB3 CYS 49 OK 76 92 90 92 2.3-5.0 2002/1.8=74, 757/761=68 HA GLN 91 - HB3 CYS 349 far 0 68 0 - 7.2-14.7 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 8.0-13.1 HA PHE 92 - HB3 CYS 349 far 0 100 0 - 9.5-15.7 Violated in 5 structures by 0.04 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 5 95 5 - 4.7-8.7 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 7.8-14.4 H PHE 50 - HB3 CYS 349 far 0 97 0 - 9.1-15.2 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 2.3-3.1 4.0=100 H CYS 49 - HB3 CYS 349 far 0 96 0 - 9.6-16.2 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 2.8-4.3 4.4=100 HE22 GLN 64 - HB2 CYS 349 far 5 95 5 - 4.4-9.6 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 7.2-14.0 H PHE 50 - HB2 CYS 349 far 0 97 0 - 7.3-14.1 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 2.2-3.0 4.0=100 H CYS 49 - HB2 CYS 349 far 0 99 0 - 8.0-14.8 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 = 0.42: QB ALA 95 + HB3 PHE 350 OK 42 99 43 100 2.6-6.4 278/2.5=98, 8164/4.4=67, 1714/1.8=46, 1711/2370=35...(8) QB ALA 95 - HB3 PHE 50 poor 20 99 20 - 2.6-6.1 QG ARG 48 - HB3 PHE 350 far 0 100 0 - 5.0-9.1 QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.3-7.1 QG ARG 66 - HB3 PHE 350 far 0 65 0 - 6.3-11.1 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.5-9.4 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 8.3-11.1 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.0-12.1 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 9.0-11.6 Violated in 20 structures by 3.22 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.42: QD1 LEU 68 + HB3 PHE 50 OK 42 100 68 63 4.6-5.8 2498=62 QD1 LEU 68 - HB3 PHE 350 far 10 100 10 - 4.6-9.3 Violated in 11 structures by 0.33 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 = 0.24: QD1 LEU 65 + HB3 PHE 50 OK 24 96 25 100 2.8-6.2 2.1/2011=97, ~2359=83, ~281=81, ~2014=70 QD1 LEU 65 - HB3 PHE 350 far 7 96 8 - 3.3-7.7 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.8-9.9 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.2-13.5 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.5-13.5 QD2 LEU 45 - HB3 PHE 350 far 0 96 0 - 9.1-12.9 Violated in 12 structures by 0.25 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.67: QD2 LEU 65 + HB3 PHE 50 OK 67 100 68 100 2.3-4.1 281/2.5=87, 2359/1.8=87, 2370=73, 272/4.4=48...(6) QD2 LEU 65 - HB3 PHE 350 far 5 100 5 - 4.0-7.4 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 7.6-12.6 HG2 ARG 44 - HB3 PHE 350 far 0 97 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 2 out of 6 assignments used, quality = 0.61: QB ALA 95 + HB2 PHE 350 OK 42 100 43 100 1.8-5.9 8165/2.5=99, 2008/1.8=83, 8164/4.4=71, 1714=55...(10) QB ALA 95 + HB2 PHE 50 OK 33 100 43 76 1.7-6.8 1714=42, 8169/2359=27, 787/781=16, 267/4.4=16...(7) QG ARG 48 - HB2 PHE 350 far 2 100 3 - 4.1-10.2 QG ARG 48 - HB2 PHE 50 far 2 100 3 - 4.6-7.3 QG ARG 66 - HB2 PHE 350 far 0 78 0 - 7.1-12.2 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 9.0-11.8 Violated in 3 structures by 0.24 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HB2 PHE 350 far 2 100 3 - 4.3-9.4 QD1 LEU 68 + HB2 PHE 50 far 0 100 0 - 4.9-7.2 Violated in 19 structures by 1.28 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.92 A increased from 4.38 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 65 + HB2 PHE 50 OK 90 100 90 100 2.6-4.9 2359=100, 281/2.5=96, 2011/1.8=92, 272/4.4=61...(8) QD2 LEU 65 - HB2 PHE 350 poor 20 100 20 - 3.2-6.5 HG2 ARG 44 - HB2 PHE 350 far 0 97 0 - 8.1-14.8 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 9 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.2-2.9 775=99, 772/1.8=86, ~81=30, 141/2025=27...(7) HE22 GLN 64 - HB3 PHE 350 far 5 63 8 - 1.9-7.0 HE22 GLN 64 - HB3 PHE 50 far 2 63 3 - 2.7-9.7 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 5.1-10.0 H PHE 50 - HB3 PHE 350 far 0 100 0 - 5.8-9.2 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 5.8-9.9 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 8.3-13.8 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 9.0-14.2 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 9.0-14.4 Violated in 0 structures by 0.00 A. Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 1 out of 7 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.0-4.1 4.6=100 H ALA 63 - HB3 PHE 350 poor 8 99 38 20 3.6-7.6 75/2.5=8, 2406/2370=6, 2024/1.8=4, 76/4.4=2 H HIS 51 - HB3 PHE 350 far 2 100 3 - 4.4-10.6 H ALA 63 - HB3 PHE 50 far 0 99 0 - 6.2-8.9 H GLU 90 - HB3 PHE 350 far 0 65 0 - 7.1-14.4 H GLU 90 - HB3 PHE 50 far 0 65 0 - 8.3-13.2 H THR 56 - HB3 PHE 350 far 0 100 0 - 9.5-14.5 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 2.3-2.8 2.5=100 QD PHE 50 - HB3 PHE 350 far 2 100 3 - 3.1-7.6 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.4-9.1 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 6.5-11.2 HD2 HIS 51 - HB3 PHE 350 far 0 89 0 - 7.1-13.2 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 7.2-11.5 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 4 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 6 99 28 23 3.3-7.8 267/2008=13, 2023/1.8=10 HE21 GLN 105 - HB3 PHE 350 far 0 65 0 - 8.4-18.7 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 9.3-20.5 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 9 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.1-2.8 772=100, 775/1.8=84, 4.5/781=32, ~81=30...(8) HE22 GLN 64 - HB2 PHE 350 far 5 63 8 - 3.0-6.1 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 4.3-10.4 H PHE 50 - HB2 PHE 350 far 0 100 0 - 5.3-9.5 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 5.4-10.2 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 5.5-10.5 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 7.9-13.9 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 8.1-14.3 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 8.5-14.3 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 2.3-2.4 2.5=100 QD PHE 50 - HB2 PHE 350 far 7 100 8 - 2.4-6.3 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 5.2-8.5 HD2 HIS 51 - HB2 PHE 350 far 0 89 0 - 5.9-12.7 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 6.5-11.9 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 6.6-11.8 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 QE PHE 50 - HB2 PHE 350 poor 16 100 45 36 1.5-6.4 267/1714=19, 267/1714=8, 261=7, 2020/1.8=5 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 6 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 2.4-4.0 4.6=100 H HIS 51 - HB2 PHE 350 far 12 97 13 - 2.8-9.2 H ALA 63 - HB2 PHE 350 lone 6 93 38 16 3.3-8.7 75/2.5=8, 2018/1.8=6, 76/4.4=1, 7.0/1274=1 H ALA 63 - HB2 PHE 50 far 0 93 0 - 6.4-10.2 H THR 56 - HB2 PHE 350 far 0 100 0 - 8.6-13.9 H THR 56 - HB2 PHE 50 far 0 100 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.84: H CYS 49 + HB3 PHE 50 OK 84 87 98 100 4.0-5.3 141/775=85, 2026/1.8=78, 756/3.0=60, 7.2=42...(7) H CYS 49 - HB3 PHE 350 far 0 87 0 - 7.2-10.7 Violated in 1 structures by 0.01 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.50 A increased from 5.41 A): 1 out of 2 assignments used, quality = 0.86: H CYS 49 + HB2 PHE 50 OK 86 96 90 100 4.5-5.6 141/772=94, 2025/1.8=83, 756/3.0=69, 7.2=45...(8) H CYS 49 - HB2 PHE 350 far 0 96 0 - 7.1-11.3 Violated in 8 structures by 0.06 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.6-2.9 3.0=100 HE22 GLN 64 - HA PHE 350 far 5 63 8 - 2.8-7.8 HE22 GLN 64 - HA PHE 50 far 3 63 5 - 2.9-9.5 H PHE 50 - HA PHE 350 far 0 100 0 - 5.2-10.7 QD PHE 92 - HA PHE 50 far 0 85 0 - 6.6-12.1 QD PHE 92 - HA PHE 350 far 0 85 0 - 7.7-11.6 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 8.4-15.4 HZ PHE 92 - HA PHE 50 far 0 99 0 - 9.6-15.7 HE22 GLN 59 - HA GLU 399 far 0 74 0 - 9.9-20.2 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 1.8-2.9 3.7=100 HD2 HIS 51 + HA PHE 50 OK 34 89 43 90 3.1-7.3 69=58, 320/796=42, 4.0/2038=34, 4.0/2041=26...(7) QD PHE 50 - HA PHE 350 far 2 100 3 - 3.7-8.7 HD2 HIS 51 - HA PHE 350 far 0 89 0 - 6.0-14.1 QE PHE 92 - HA PHE 50 far 0 60 0 - 7.7-13.2 HD2 HIS 51 - HA GLU 399 far 0 70 0 - 8.5-19.7 QE PHE 92 - HA PHE 350 far 0 60 0 - 8.6-13.0 HD2 HIS 51 - HA GLU 99 far 0 70 0 - 9.7-19.8 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 8 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.6 796=100, 75/81=38, 781/3.0=35, 784/2038=25...(8) H HIS 51 - HA PHE 350 far 0 100 0 - 5.1-11.3 H ALA 63 - HA PHE 350 far 0 99 0 - 5.5-9.7 H ALA 63 - HA PHE 50 far 0 99 0 - 7.3-11.1 H THR 56 - HA PHE 350 far 0 100 0 - 8.1-13.8 H THR 56 - HA PHE 50 far 0 100 0 - 8.7-13.3 H GLU 90 - HA PHE 350 far 0 65 0 - 9.4-16.6 H THR 56 - HA GLU 99 far 0 85 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 99 - HA GLU 399 far 0 100 0 - 9.7-13.9 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 3.4-3.6 3.6=100 QE PHE 47 - HA PHE 50 far 0 85 0 - 4.7-8.7 QE PHE 47 - HA PHE 350 far 0 85 0 - 4.8-9.7 H ARG 103 - HA GLU 99 far 0 98 0 - 5.4-6.3 H GLU 67 - HA PHE 50 far 0 61 0 - 9.3-10.9 H GLU 67 - HA PHE 350 far 0 61 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.84: H GLN 101 + HA GLU 99 OK 84 90 93 100 4.2-5.2 454/3.6=85, 453/3.0=70, 474/5.3=57, 6.5=55...(13) H GLY 127 - HA GLU 99 far 0 98 0 - 7.9-19.4 H GLN 59 - HA PHE 350 far 0 81 0 - 8.5-13.3 Violated in 4 structures by 0.03 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 0 out of 4 assignments used, quality = 0.00: H ALA 102 + HA GLU 99 far 2 79 3 - 4.4-5.6 H LEU 62 + HA PHE 350 far 0 65 0 - 7.5-10.0 H LEU 62 + HA PHE 50 far 0 65 0 - 8.0-9.6 H GLY 106 + HA GLU 99 far 0 52 0 - 9.8-10.8 Violated in 20 structures by 0.78 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.40 A increased from 4.54 A): 1 out of 12 assignments used, quality = 0.97: QG2 ILE 100 + HA GLU 99 OK 97 100 98 100 4.6-5.3 1612/2.5=93, 1674/3.6=85, 1613/3.4=85, 422/5.3=69...(16) QD1 ILE 100 - HA GLU 99 far 9 71 13 - 4.7-6.4 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 6.0-13.9 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 6.6-12.5 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.2-10.3 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.7-11.7 HB3 LEU 96 - HA PHE 50 far 0 74 0 - 7.7-15.0 HB3 LEU 96 - HA PHE 350 far 0 74 0 - 8.2-14.3 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 9.1-18.5 QD1 ILE 100 - HA PHE 50 far 0 54 0 - 9.3-13.8 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 9.7-12.2 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 65 + HA PHE 50 poor 17 85 20 - 3.9-6.5 QD2 LEU 65 + HA PHE 350 far 0 85 0 - 5.8-9.0 HG2 ARG 44 + HA PHE 50 far 0 81 0 - 8.6-12.7 HG2 ARG 44 + HA PHE 350 far 0 81 0 - 9.6-16.4 Violated in 13 structures by 0.37 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 - 7.9-12.1 QD1 LEU 62 + HA PHE 50 far 0 65 0 - 8.9-12.0 Violated in 20 structures by 3.73 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 5 100 5 - 2.0-12.1 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 7 assignments used, quality = 0.96: HA PHE 50 + HB3 HIS 51 OK 96 97 100 98 3.9-4.4 796/784=75, 69/4.0=59, 2041/1.8=58, 6.2=43 HA PHE 50 - HB3 HIS 351 far 2 97 3 - 4.6-12.0 HA PRO 98 - HB3 HIS 351 far 0 57 0 - 6.5-18.1 HA GLN 64 - HB3 HIS 351 far 0 97 0 - 6.6-11.7 HA ALA 102 - HB3 HIS 351 far 0 100 0 - 8.4-22.8 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 8.5-17.6 HA GLN 64 - HB3 HIS 51 far 0 97 0 - 8.7-12.7 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 2.4-2.6 3.0=100 HA HIS 51 - HB3 HIS 351 far 5 100 5 - 2.8-10.9 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 5 100 5 - 2.0-12.1 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 6.8-9.5 HB3 CYS 49 - HB2 HIS 351 far 0 100 0 - 7.6-16.2 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.50 A increased from 4.62 A): 1 out of 8 assignments used, quality = 0.95: HA PHE 50 + HB2 HIS 51 OK 95 97 98 100 4.4-5.6 2038/1.8=96, 796/4.0=87, 69/4.0=77, 6.2=71...(6) HA PHE 50 - HB2 HIS 351 far 10 97 10 - 4.3-11.8 HA PRO 98 - HB2 HIS 351 far 0 57 0 - 5.9-17.3 HA GLN 64 - HB2 HIS 351 far 0 97 0 - 7.7-12.0 HA GLN 64 - HB2 HIS 51 far 0 97 0 - 8.0-12.6 HA ALA 102 - HB2 HIS 351 far 0 100 0 - 8.2-21.7 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.6-16.8 HA GLU 99 - HB2 HIS 351 far 0 83 0 - 9.8-19.4 Violated in 3 structures by 0.01 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 7 assignments used, quality = 0.00: HB2 GLN 64 + HB3 HIS 351 far 0 100 0 - 4.5-9.8 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 6.6-9.9 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 7.2-14.4 HG2 PRO 97 + HB3 HIS 351 far 0 99 0 - 7.6-13.5 QG GLU 54 + HB3 HIS 351 far 0 93 0 - 7.7-14.0 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 9.0-11.5 HG2 PRO 58 + HB3 HIS 351 far 0 89 0 - 9.5-16.2 Violated in 20 structures by 2.46 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HB2 GLU 60 + HB3 HIS 351 far 13 73 18 - 3.5-10.2 QG GLU 53 + HB3 HIS 51 far 12 100 13 - 4.2-6.6 QG GLU 53 + HB3 HIS 351 far 7 100 8 - 3.2-7.8 HB3 GLN 64 + HB3 HIS 351 far 2 98 3 - 4.6-10.1 HB3 GLN 64 + HB3 HIS 51 far 0 98 0 - 6.5-10.7 HB2 GLU 60 + HB3 HIS 51 far 0 73 0 - 6.7-10.4 Violated in 4 structures by 0.08 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 11 assignments used, quality = 0.00: HB3 GLU 60 + HB3 HIS 351 poor 18 81 23 - 3.7-8.8 HG3 GLN 101 + HB3 HIS 351 far 3 65 5 - 3.3-16.8 HB3 GLU 60 + HB3 HIS 51 far 0 81 0 - 5.8-9.7 HB3 PRO 97 + HB3 HIS 351 far 0 98 0 - 6.0-13.7 HG3 GLN 101 + HB3 HIS 51 far 0 65 0 - 6.4-17.0 HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 6.8-13.8 QB GLU 54 + HB3 HIS 351 far 0 99 0 - 8.7-14.3 HG LEU 93 + HB3 HIS 351 far 0 60 0 - 9.0-18.6 HG LEU 68 + HB3 HIS 51 far 0 93 0 - 9.5-13.9 HG LEU 68 + HB3 HIS 351 far 0 93 0 - 9.6-16.7 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 9.7-11.2 Violated in 11 structures by 0.62 A. Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 96 + HB3 HIS 351 far 2 81 3 - 5.3-15.2 HG2 GLN 91 + HB3 HIS 351 far 0 92 0 - 6.9-14.5 HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 8.6-15.5 HG LEU 96 + HB3 HIS 51 far 0 81 0 - 8.9-15.0 Violated in 20 structures by 4.28 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: QB ALA 95 + HB3 HIS 351 far 7 97 8 - 3.8-7.4 QB ALA 95 + HB3 HIS 51 far 0 97 0 - 5.1-7.9 QG ARG 48 + HB3 HIS 351 far 0 100 0 - 5.9-12.2 QG ARG 48 + HB3 HIS 51 far 0 100 0 - 6.0-10.4 QG ARG 46 + HB3 HIS 51 far 0 71 0 - 8.8-12.3 Violated in 20 structures by 1.38 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 9 assignments used, quality = 0.00: HB2 GLN 64 + HB2 HIS 351 far 0 100 0 - 5.4-10.7 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 5.7-9.6 HG2 PRO 97 + HB2 HIS 351 far 0 99 0 - 6.6-13.1 QG GLU 54 + HB2 HIS 351 far 0 93 0 - 7.0-12.7 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 7.0-13.5 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 7.5-10.7 HG2 PRO 58 + HB2 HIS 351 far 0 89 0 - 8.5-15.1 HB VAL 119 + HB2 HIS 351 far 0 99 0 - 9.0-17.2 HG2 PRO 58 + HB2 HIS 51 far 0 89 0 - 9.6-13.5 Violated in 20 structures by 2.08 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.50 A increased from 4.56 A): 2 out of 8 assignments used, quality = 0.78: QG GLU 53 + HB2 HIS 51 OK 68 83 83 100 2.8-6.0 2086=82, 2089/4.0=59, 2092/5.3=45, 2084/6.0=43...(10) HB2 GLU 60 + HB2 HIS 351 OK 32 99 33 98 3.3-9.3 1.8/2049=94, 2253/4.6=68 HB2 GLU 60 - HB2 HIS 51 far 12 99 13 - 5.1-9.0 QB GLN 59 - HB2 HIS 351 far 9 76 13 - 5.1-12.8 HB3 GLN 64 - HB2 HIS 351 far 2 99 3 - 5.6-10.1 QG GLU 53 - HB2 HIS 351 lone 0 83 33 2 1.9-6.8 HB3 GLN 64 - HB2 HIS 51 far 0 99 0 - 6.1-11.0 QB GLN 59 - HB2 HIS 51 far 0 76 0 - 8.5-12.3 Violated in 1 structures by 0.00 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 10 assignments used, quality = 0.00: HB3 GLU 60 - HB2 HIS 351 poor 9 81 25 44 3.1-8.0 794/790=30, 1.8/2048=20 HG3 GLN 101 - HB2 HIS 351 far 5 65 8 - 3.1-16.0 HB3 GLU 60 - HB2 HIS 51 far 2 81 3 - 4.1-8.8 HB3 PRO 97 - HB2 HIS 351 far 0 98 0 - 5.6-12.9 HG3 GLN 101 - HB2 HIS 51 far 0 65 0 - 6.7-16.0 HB3 PRO 97 - HB2 HIS 51 far 0 98 0 - 7.2-12.7 QB GLU 54 - HB2 HIS 351 far 0 99 0 - 7.2-13.7 QB GLU 54 - HB2 HIS 51 far 0 99 0 - 8.2-10.7 HG LEU 93 - HB2 HIS 351 far 0 60 0 - 8.8-17.9 QB GLU 99 - HB2 HIS 351 far 0 83 0 - 9.0-16.5 Violated in 7 structures by 0.26 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 5 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 351 far 5 95 5 - 4.2-10.0 HB3 GLU 53 + HB2 HIS 51 far 5 95 5 - 4.6-7.3 QB ARG 48 + HB2 HIS 351 far 0 100 0 - 7.2-13.4 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 8.0-10.8 HB2 LEU 62 + HB2 HIS 351 far 0 71 0 - 9.6-13.5 Violated in 19 structures by 1.16 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 5 assignments used, quality = 0.29: QB ALA 95 + HB2 HIS 351 OK 29 99 30 97 3.5-6.8 8166/6.0=48, 8165/6.7=44, 787/4.0=40, 8175/7.1=36...(9) QB ALA 95 - HB2 HIS 51 far 10 99 10 - 4.1-7.3 QG ARG 48 - HB2 HIS 351 far 0 96 0 - 6.3-12.9 HG12 ILE 100 - HB2 HIS 351 far 0 60 0 - 6.4-15.5 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 7.3-11.7 Violated in 20 structures by 2.96 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.1-3.4 4.0=100 QD PHE 50 - HB3 HIS 51 poor 19 95 23 91 2.5-5.3 81/2038=53, 4.5/784=52, 6.4=33, 152/4.3=16...(6) HD2 HIS 51 - HB3 HIS 351 far 10 100 10 - 2.2-12.5 QD PHE 50 - HB3 HIS 351 far 5 95 5 - 3.4-8.8 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 8.6-14.5 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.97: H TYR 52 + HB3 HIS 51 OK 97 100 98 100 3.5-4.4 4.3=100 H TYR 52 - HB3 HIS 351 far 2 100 3 - 3.0-10.3 Violated in 2 structures by 0.01 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.98: H HIS 51 + HB3 HIS 51 OK 98 99 100 99 2.7-3.3 4.0=94, 796/2038=45, 320/4.0=40, 75/6.4=17...(7) H HIS 51 - HB3 HIS 351 far 2 99 3 - 3.7-10.5 H THR 56 - HB3 HIS 351 far 0 90 0 - 5.2-12.9 H THR 56 - HB3 HIS 51 far 0 90 0 - 7.6-10.9 H ALA 63 - HB3 HIS 351 far 0 100 0 - 8.1-12.1 H ALA 63 - HB3 HIS 51 far 0 100 0 - 9.4-12.9 Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.7-4.0 4.0=100 QD PHE 50 + HB2 HIS 51 OK 21 95 25 88 2.8-5.8 75/4.0=51, 81/2041=41, 6.4=33, 7.7/790=18...(6) HD2 HIS 51 - HB2 HIS 351 far 10 100 10 - 2.6-11.4 QD PHE 50 - HB2 HIS 351 far 2 95 3 - 2.5-8.8 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 7.7-13.3 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 4.16 A increased from 3.92 A): 1 out of 6 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.5-4.0 4.0=100 H THR 56 - HB2 HIS 351 far 16 90 18 - 3.6-11.8 H HIS 51 - HB2 HIS 351 far 5 99 5 - 2.6-9.8 H THR 56 - HB2 HIS 51 far 0 90 0 - 6.0-9.7 H ALA 63 - HB2 HIS 51 far 0 100 0 - 8.3-12.6 H ALA 63 - HB2 HIS 351 far 0 100 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 2 assignments used, quality = 0.97: H TYR 52 + HB2 HIS 51 OK 97 99 98 100 2.2-4.1 4.3=100 H TYR 52 - HB2 HIS 351 far 15 99 15 - 1.8-9.4 Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.62 A increased from 4.35 A): 2 out of 4 assignments used, quality = 0.99: QB ALA 95 + QB TYR 352 OK 95 100 95 100 1.8-3.7 8175/2.1=92, 8166/2.5=82, 8176/3.9=58, 1713=57...(16) QB ALA 95 + QB TYR 52 OK 71 100 85 84 1.8-5.2 1713=42, 246/2.1=35, 3311/1749=20, 8163/1114=18...(9) QG ARG 48 - QB TYR 52 far 0 100 0 - 7.6-10.7 QG ARG 48 - QB TYR 352 far 0 100 0 - 7.8-12.5 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.57: QD2 LEU 96 + QB TYR 352 OK 57 100 58 100 2.1-6.9 1749=100, 252/2.1=96, 8182/3.9=64, ~251=55...(13) QD2 LEU 96 - QB TYR 52 far 10 100 10 - 3.7-6.2 Violated in 10 structures by 0.50 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 5.43 A increased from 4.82 A): 4 out of 15 assignments used, quality = 0.95: HD2 PRO 97 + QB TYR 352 OK 82 99 83 100 1.4-6.0 ~241=84, ~243=81, 1.8/3382=80, 789/791=73...(17) HD3 PRO 58 + QB TYR 52 OK 40 100 43 94 3.5-7.1 ~245=68, 2161/2.1=51, 2160/3.9=41, 1751/1749=24...(7) HD3 PRO 58 + QB TYR 352 OK 31 100 43 73 3.3-8.6 2161/2.1=26, 2160/3.9=22, ~41=16, 1.8/91=13...(10) HD2 PRO 97 + QB TYR 52 OK 29 99 38 77 1.3-7.1 3426/2.1=33, 3423/3.9=27, ~3421=26, 6.4/2059=19...(7) HA GLU 54 - QB TYR 352 far 15 85 18 - 4.2-8.7 HD3 PRO 98 - QB TYR 52 far 8 76 10 - 5.0-8.5 HA GLU 54 - QB TYR 52 far 0 85 0 - 5.7-7.2 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 5.9-8.3 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 6.1-8.8 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.6-9.1 HA ARG 48 - QB TYR 352 far 0 78 0 - 8.0-11.9 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.3-10.1 HA GLU 113 - QB TYR 352 far 0 93 0 - 9.7-13.9 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.8-13.7 HA VAL 104 - QB TYR 52 far 0 92 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.88 A increased from 3.45 A): 2 out of 19 assignments used, quality = 0.54: QB ALA 117 + HA GLU 114 OK 34 59 90 63 1.9-4.0 1296/577=45, 1693/6.9=16, 1696/5.4=13, 5.8/3882=9 QB ALA 63 + HA GLN 64 OK 30 62 50 98 3.7-4.1 1697/3.0=68, 5.0=48, 3901/3.7=42, 934/3.6=30...(10) QB ALA 63 - HA GLN 364 far 5 62 8 - 3.5-5.9 QB ALA 63 - HA GLU 414 far 3 60 5 - 3.8-16.2 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.3-10.0 HB3 LEU 68 - HA GLN 364 far 0 50 0 - 4.5-8.0 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 4.5-10.6 QG ARG 108 - HA GLU 414 far 0 65 0 - 4.6-19.7 QB ALA 63 - HA TYR 352 far 0 95 0 - 5.7-10.1 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 5.8-10.0 QB ALA 117 - HA GLN 364 far 0 61 0 - 6.8-17.9 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 7.0-10.1 QB ALA 117 - HA GLU 414 far 0 59 0 - 7.1-10.9 QB ALA 63 - HA TYR 52 far 0 95 0 - 7.6-10.6 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 8.5-19.0 QG ARG 108 - HA GLU 114 far 0 65 0 - 8.6-11.4 QB ALA 63 - HA GLU 114 far 0 60 0 - 9.1-13.9 HG3 ARG 70 - HA GLN 364 far 0 67 0 - 9.6-14.1 QB ALA 117 - HA TYR 352 far 0 93 0 - 9.6-14.3 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.3 2.1=100 QD TYR 52 - QB TYR 352 poor 20 98 43 47 1.9-4.4 2.2/2064=11, 246/1713=10, 246/1713=8, 3.7/91=6...(12) Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 2 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 OK 28 100 48 59 3.4-6.0 240/1749=21, 228/3382=16, 2.2/2063=15, 2068/91=7...(10) Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.82: QE PHE 50 + QB TYR 52 OK 82 97 85 100 1.5-5.2 262=84, 2071/2.5=82, 1723/2059=58, 797/4.0=56...(9) QE PHE 50 - QB TYR 352 poor 12 97 28 45 1.7-6.7 1723/1713=23, 1723/1713=10, 2071/91=9, 797/2067=7...(6) Violated in 6 structures by 0.17 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.4 3.4=100 H TYR 52 - QB TYR 352 poor 7 100 25 30 2.7-6.1 2.9/91=8, 62/2063=7, ~2063=5, 4.6/2067=4...(7) 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 3.0-4.1 4.0=100 H GLU 53 - QB TYR 352 poor 15 100 38 41 1.6-6.0 800=12, 61/2063=11, 2073/91=10, 6.6/2064=6...(6) H GLU 54 - QB TYR 352 far 2 93 3 - 3.6-8.4 H GLU 54 - QB TYR 52 far 0 93 0 - 4.8-6.8 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 = 0.92: QE TYR 52 + HA TYR 52 OK 92 100 93 100 4.5-5.1 2.2/41=82, 5.7=72, ~62=55, ~149=52...(12) QE TYR 52 - HA TYR 352 far 7 100 8 - 3.2-7.8 Violated in 4 structures by 0.05 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.2-3.4 3.7=100 QD TYR 52 - HA TYR 352 far 11 92 13 - 2.3-5.9 QD TYR 52 - HA GLN 364 far 0 59 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 5.50 A increased from 4.65 A): 2 out of 14 assignments used, quality = 0.98: QD PHE 50 + HA TYR 52 OK 89 97 93 100 4.1-5.5 2.2/2071=89, 278/8166=86, ~262=70, ~2065=48...(11) HD2 HIS 51 + HA TYR 52 OK 85 100 88 98 3.9-5.5 2089/2084=68, 320/6.3=48, 152/2.9=41, 7.5=39...(7) QD PHE 50 - HA GLN 64 poor 19 64 30 - 4.8-7.9 QD PHE 50 - HA TYR 352 far 12 97 13 - 4.2-7.9 QE PHE 92 - HA GLU 114 far 6 59 10 - 5.1-8.6 HD2 HIS 51 - HA TYR 352 far 5 100 5 - 4.2-9.8 QD PHE 50 - HA GLN 364 poor 5 64 33 22 3.6-6.2 80/3.0=13, 75/5.8=5, 275/3.0=4 QE PHE 92 - HA GLU 414 far 3 59 5 - 5.3-10.7 QE PHE 92 - HA TYR 52 far 0 93 0 - 5.7-10.2 QE PHE 92 - HA TYR 352 far 0 93 0 - 6.1-10.9 HD2 HIS 51 - HA GLN 364 far 0 70 0 - 7.8-13.5 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.4-11.9 QE PHE 92 - HA GLN 364 far 0 61 0 - 9.1-12.5 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.2-14.0 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): 1 out of 4 assignments used, quality = 0.84: QE PHE 50 + HA TYR 52 OK 84 100 85 99 2.1-4.7 262/2.5=86, 797/2073=53, 267/8166=53, 76/6.3=35...(7) QE PHE 50 - HA GLN 64 poor 16 69 23 - 3.2-8.2 QE PHE 50 - HA TYR 352 far 12 100 13 - 2.4-8.2 QE PHE 50 - HA GLN 364 far 0 69 0 - 5.5-7.7 Violated in 6 structures by 0.20 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 5 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 - 1.5-5.4 H TYR 52 - HA GLN 364 far 0 69 0 - 7.3-12.7 H GLN 71 - HA GLN 64 far 0 68 0 - 8.9-10.3 H GLN 71 - HA GLN 364 far 0 68 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 99 2.1-2.4 799=94, 61/3.7=37, 2093/2084=32, 797/2071=16...(7) H GLU 53 - HA TYR 352 far 2 100 3 - 3.3-8.4 H GLU 54 - HA TYR 352 far 0 93 0 - 4.5-10.6 H GLU 54 - HA TYR 52 far 0 93 0 - 5.2-6.3 H ARG 44 - HA GLN 364 far 0 41 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 99 3.5-4.1 1659/3.0=77, 1624=77, ~533=33, ~1693=33...(7) QG2 THR 56 - HA GLU 53 poor 16 65 25 - 3.6-6.0 QG2 THR 56 - HA GLU 353 far 3 65 5 - 3.7-7.6 QG2 THR 56 - HA ALA 417 far 0 62 0 - 5.0-14.0 QB ALA 116 - HA ALA 417 far 0 96 0 - 5.5-8.8 QB ALA 116 - HA GLU 353 far 0 98 0 - 7.5-13.9 QG2 THR 56 - HA ALA 117 far 0 62 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 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 - 3.7-11.3 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 6.3-14.7 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 7.5-15.5 HB3 ARG 124 - QG GLU 353 far 0 100 0 - 8.0-20.7 QB ARG 48 - QG GLU 353 far 0 97 0 - 9.3-13.2 HB ILE 100 - QG GLU 353 far 0 81 0 - 9.4-14.8 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.5-15.5 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + QG GLU 53 poor 20 99 20 - 2.8-4.9 QB ALA 55 + QG GLU 353 far 10 99 10 - 1.7-8.2 QB ALA 102 + QG GLU 53 far 0 99 0 - 9.5-15.5 QB ALA 102 + QG GLU 353 far 0 99 0 - 9.8-15.5 Violated in 11 structures by 0.32 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.86: QG2 THR 56 + QG GLU 53 OK 86 99 88 100 1.7-3.9 2.1/2103=68, 2081/2.5=60, 1766=54, 818/814=46...(14) QG2 THR 56 - QG GLU 353 far 7 99 8 - 3.0-7.9 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 9.0-14.0 Violated in 5 structures by 0.11 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 96 + QG GLU 353 far 0 100 0 - 7.2-11.5 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 7.2-13.0 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 7.3-12.2 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 8.2-12.0 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 9.9-14.2 Violated in 20 structures by 2.92 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 8 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 3.5-9.3 QG GLU 53 - HB3 GLU 353 far 0 100 0 - 3.7-11.3 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.3-8.5 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 5.7-9.6 QG GLU 90 - HG2 ARG 78 far 0 65 0 - 9.4-18.2 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 9.5-14.3 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 10.0-14.1 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.28: QG2 THR 56 + HB3 GLU 53 OK 28 93 30 100 1.8-5.3 2078/2.5=70, 2082/1.8=53, ~2102=48, 2.1/2101=48...(12) QG2 THR 56 - HB3 GLU 353 far 5 93 5 - 3.2-8.9 Violated in 15 structures by 1.02 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.75 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 53 OK 77 93 83 100 1.6-5.4 2081/1.8=91, 2078/2.5=84, 2.1/2102=66, 818/815=59...(14) ?HB3 LEU 73 - QB ARG 70 poor 12 71 53 31 4.0-5.0 1905/2.5=13, 998/995=9, 752/8.9=5, 2679/1010=4 QG2 THR 56 - HB2 GLU 353 far 7 93 8 - 3.6-9.4 HG3 GLN 91 - QB ARG 70 far 0 70 0 - 7.9-13.3 HG3 GLN 91 - QB ARG 370 far 0 70 0 - 8.8-13.2 HB3 LEU 62 - QB ARG 370 far 0 72 0 - 9.6-15.2 HB3 LEU 62 - QB ARG 70 far 0 72 0 - 9.9-12.9 Violated in 6 structures by 0.12 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 13 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 - 2.2-4.1 HG3 ARG 70 - QB ARG 370 far 0 72 0 - 6.2-7.8 QB ALA 63 - QB ARG 370 far 0 86 0 - 6.4-10.2 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.6-9.8 QB ALA 63 - QB ARG 70 far 0 86 0 - 8.5-10.8 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 8.7-12.7 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.8-13.7 QB ALA 63 - HB2 GLU 353 far 0 100 0 - 8.9-13.7 QB ALA 117 - HB2 GLU 353 far 0 76 0 - 9.0-17.6 HB2 LEU 96 - HB2 GLU 353 far 0 100 0 - 9.4-13.6 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.88: HA TYR 52 + QG GLU 53 OK 88 100 90 97 3.0-3.9 2073/2093=71, 3.7/2088=48, 5.3/96=41, 2068/2087=29...(8) HA TYR 52 - QG GLU 353 far 5 100 5 - 3.8-9.0 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 4.6-11.0 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 6.3-8.8 HA GLN 64 - QG GLU 353 far 0 83 0 - 9.2-15.6 HA ALA 63 - QG GLU 353 far 0 100 0 - 9.4-16.2 HA GLN 64 - QG GLU 53 far 0 83 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 2 out of 11 assignments used, quality = 0.51: HA GLU 54 + QG GLU 53 OK 37 100 38 100 4.1-6.2 5.4/96=70, 2186/814=65, 5.6/2093=64, 6.6=57...(18) HD2 PRO 97 + QG GLU 353 OK 22 99 28 80 4.3-9.1 789/6.8=37, 3428/823=28, 3426/6.4=27, 3423/8.2=17...(6) HA GLU 54 - QG GLU 353 far 15 100 15 - 3.0-11.1 HD3 PRO 58 - QG GLU 353 far 5 97 5 - 4.6-11.1 HD2 PRO 97 - QG GLU 53 far 2 99 3 - 5.5-10.5 HD3 PRO 98 - QG GLU 53 far 2 98 3 - 4.5-10.8 HD3 PRO 98 - QG GLU 353 far 2 98 3 - 5.5-11.6 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 5.7-9.1 HD2 PRO 126 - QG GLU 353 far 0 100 0 - 7.2-24.1 QA GLY 128 - QG GLU 353 far 0 96 0 - 8.7-26.4 HA ARG 48 - QG GLU 353 far 0 99 0 - 9.3-13.1 Violated in 15 structures by 0.25 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 = 0.82: HB2 HIS 51 + QG GLU 53 OK 82 100 83 100 2.8-6.0 4.0/2089=71, 2048=56, 5.3/258=55, 6.0/2084=52...(10) HB2 HIS 51 - QG GLU 353 lone 0 100 33 1 1.9-6.8 Violated in 4 structures by 0.06 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 = 0.69: QE TYR 52 + QG GLU 53 OK 69 99 70 100 4.3-6.0 2.2/2088=93, 2068/2084=64, 1769/2078=60, 6.6/2093=50...(12) QE TYR 52 - QG GLU 353 far 7 99 8 - 2.7-8.8 Violated in 10 structures by 0.12 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.91: QD TYR 52 + QG GLU 53 OK 91 99 93 100 3.3-4.7 61/2093=74, 3.7/2084=61, 2.2/2087=54, 248/2078=42...(12) QD TYR 52 - QG GLU 353 far 15 99 15 - 2.1-7.4 Violated in 1 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.73 A increased from 4.21 A): 1 out of 6 assignments used, quality = 0.82: HD2 HIS 51 + QG GLU 53 OK 82 100 93 89 1.7-4.9 4.2/258=54, 4.0/2086=45, 7.5/2084=24, 8.1/2088=19...(6) HD2 HIS 51 - QG GLU 353 far 10 100 10 - 1.6-10.0 QD PHE 50 - QG GLU 353 far 2 93 3 - 4.8-9.4 QD PHE 50 - QG GLU 53 far 0 93 0 - 5.5-7.4 QE PHE 92 - QG GLU 53 far 0 97 0 - 8.2-12.0 QE PHE 92 - QG GLU 353 far 0 97 0 - 8.9-12.1 Violated in 2 structures by 0.01 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.50 A increased from 5.27 A): 1 out of 3 assignments used, quality = 0.39: QE PHE 50 + QG GLU 53 OK 39 76 63 83 4.4-6.4 797/2093=52, 262/6.5=36, 8.4/2086=25, 2071/2084=25 QE PHE 50 - QG GLU 353 far 4 76 5 - 4.7-9.5 QD PHE 47 - QG GLU 353 far 0 73 0 - 9.6-13.6 Violated in 12 structures by 0.24 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.87: H THR 56 + QG GLU 53 OK 87 95 93 100 1.7-4.1 814=91, 815/2.5=59, 2119/2103=52, 2094/2.5=51...(12) H THR 56 - QG GLU 353 far 9 95 10 - 2.0-8.7 H HIS 51 - QG GLU 53 far 2 100 3 - 4.0-7.2 H HIS 51 - QG GLU 353 far 0 100 0 - 5.1-9.4 H ALA 63 - QG GLU 53 far 0 100 0 - 8.5-12.5 H ALA 63 - QG GLU 353 far 0 100 0 - 8.5-13.6 Violated in 3 structures by 0.08 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.97: HE1 HIS 51 + QG GLU 53 OK 97 100 98 100 2.3-4.2 258=90, 260/2.5=69, 64/3.3=58, 4.2/2089=55 HE1 HIS 51 - QG GLU 353 far 5 100 5 - 4.0-10.9 H GLN 64 - QG GLU 53 far 0 68 0 - 8.2-12.1 H GLN 64 - QG GLU 353 far 0 68 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.89: H GLU 53 + QG GLU 53 OK 89 100 90 99 1.6-2.9 801=62, 3.0/96=57, 803/2.5=51, 802/2.5=48...(13) H GLU 54 - QG GLU 353 far 7 97 8 - 2.6-10.4 H GLU 53 - QG GLU 353 far 5 100 5 - 2.7-9.5 H GLU 54 - QG GLU 53 far 5 97 5 - 2.9-4.7 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 6 assignments used, quality = 0.74: H THR 56 + HB3 GLU 53 OK 74 85 88 100 3.2-5.7 816=85, 2091/2.5=84, 815/1.8=77, 4.0/2081=65...(12) H THR 56 - HB3 GLU 353 far 6 85 8 - 1.1-9.7 H HIS 51 - HB3 GLU 53 far 0 97 0 - 6.1-8.7 H HIS 51 - HB3 GLU 353 far 0 97 0 - 6.6-12.7 H ALA 117 - HB3 GLU 353 far 0 71 0 - 9.4-19.9 H ALA 63 - HB3 GLU 53 far 0 99 0 - 9.9-14.8 Violated in 4 structures by 0.08 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.83 A increased from 3.61 A): 2 out of 4 assignments used, quality = 0.97: H GLU 53 + HB3 GLU 53 OK 92 99 93 100 2.2-3.8 803=96, 2093/2.5=71, 802/1.8=69, ~96=31...(11) H GLU 54 + HB3 GLU 53 OK 68 89 80 96 2.2-3.8 718/3.0=57, 4.6=57, 4.6/803=37, 2097/1.8=27...(10) H GLU 54 - HB3 GLU 353 far 2 89 3 - 3.7-11.7 H GLU 53 - HB3 GLU 353 far 0 99 0 - 4.1-11.3 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 = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 1.9-4.0 815=94, 2091/2.5=83, 816/1.8=79, 1707/1709=70...(13) H THR 56 - HB2 GLU 353 far 7 99 8 - 2.1-10.5 H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.9-8.8 H HIS 51 - HB2 GLU 353 far 0 100 0 - 7.0-11.8 H GLU 90 - QB ARG 370 far 0 58 0 - 9.1-11.4 H GLU 90 - QB ARG 70 far 0 58 0 - 9.5-11.9 H ALA 63 - QB ARG 70 far 0 86 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 6 assignments used, quality = 0.98: H GLU 53 + HB2 GLU 53 OK 97 99 98 100 2.7-3.8 4.0=81, 803/1.8=71, 2093/2.5=69, ~96=29...(11) H GLU 54 + HB2 GLU 53 OK 53 89 63 96 1.4-4.2 718/3.0=55, 4.6=53, 4.6/802=35, 2095/1.8=30...(11) H GLU 54 - HB2 GLU 353 far 4 89 5 - 3.0-10.3 H GLU 53 - HB2 GLU 353 far 2 99 3 - 3.8-11.6 H ARG 44 - QB ARG 370 far 0 46 0 - 6.1-8.3 H ARG 44 - QB ARG 70 far 0 46 0 - 6.2-8.5 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.63: H GLN 71 + QB ARG 70 OK 52 53 100 99 1.6-3.0 4.0=83, 222/3.3=40, 273/3.2=30, 274/3.2=30...(12) H ARG 74 + QB ARG 70 OK 23 74 35 90 2.7-5.1 2610/2.5=52, 2605/3.2=29, 995=24, 2606/3.2=21...(10) H ARG 74 - QB ARG 370 far 0 74 0 - 5.1-7.0 H GLN 71 - QB ARG 370 far 0 53 0 - 5.8-7.2 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 5 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.7-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 85 89 100 96 2.1-3.0 718=87, 4.8/96=30, 2095/3.0=19, 3.0/2182=18...(8) H GLU 54 - HA GLU 353 far 2 89 3 - 3.2-11.2 H GLU 53 - HA GLU 353 far 0 99 0 - 3.8-9.4 H GLU 53 - HA ALA 417 far 0 97 0 - 9.1-17.1 Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 5.15 A increased from 4.58 A): 1 out of 8 assignments used, quality = 0.85: HB3 GLU 53 + HB THR 56 OK 85 97 88 100 2.4-5.5 1.8/2102=96, 2.5/2103=92, 2081/2.1=91, ~2078=65...(13) HB3 GLU 53 - HB THR 356 far 10 97 10 - 2.8-10.0 HG2 ARG 123 - HB THR 356 far 0 83 0 - 6.4-17.5 HB3 ARG 124 - HB THR 356 far 0 100 0 - 6.8-24.5 HG2 ARG 123 - HB THR 56 far 0 83 0 - 6.8-18.2 HB ILE 100 - HB THR 56 far 0 95 0 - 8.9-16.6 HB ILE 100 - HB THR 356 far 0 95 0 - 9.3-14.1 QB ARG 48 - HB THR 356 far 0 85 0 - 9.6-15.9 Violated in 5 structures by 0.16 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 = 0.70: HB2 GLU 53 + HB THR 56 OK 70 78 90 100 1.7-4.1 2.5/2103=74, 1.8/2101=56, ~2081=53, 815/4.1=49...(12) HB3 GLU 60 - HB THR 56 poor 20 98 20 - 3.9-5.9 HB2 GLU 53 - HB THR 356 far 4 78 5 - 3.7-10.9 QB GLU 54 - HB THR 356 far 0 78 0 - 4.4-10.9 HB3 GLU 60 - HB THR 356 far 0 98 0 - 5.2-10.8 QB ARG 123 - HB THR 56 far 0 78 0 - 5.9-17.2 QB ARG 123 - HB THR 356 far 0 78 0 - 6.0-17.1 QB GLU 54 - HB THR 56 far 0 78 0 - 6.0-7.1 HB3 PRO 126 - HB THR 356 far 0 93 0 - 6.6-29.1 Violated in 5 structures by 0.07 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 1 out of 6 assignments used, quality = 0.99: QG GLU 53 + HB THR 56 OK 99 100 100 100 1.4-4.0 2078/2.1=72, 2.5/2102=59, 2091/2119=48, 2.5/2101=43...(12) HB2 GLU 60 - HB THR 56 far 10 78 13 - 3.4-5.4 QG GLU 53 - HB THR 356 far 2 100 3 - 2.6-9.0 HB2 GLU 60 - HB THR 356 far 0 78 0 - 5.0-11.7 HB3 GLN 64 - HB THR 356 far 0 99 0 - 8.4-16.0 HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.4-11.9 Violated in 2 structures by 0.00 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 5 100 5 - 3.7-6.2 HG2 GLU 60 + HB THR 356 far 2 100 3 - 3.9-13.0 HB2 PRO 58 + HB THR 356 far 0 92 0 - 5.5-12.0 HB2 PRO 58 + HB THR 56 far 0 92 0 - 7.4-10.1 Violated in 18 structures by 1.13 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 = 0.83: HG3 GLU 60 + HB THR 56 OK 83 95 88 100 2.4-5.2 1765/2.1=88, ~2231=64, ~1767=51, ~2233=48...(12) HG3 GLU 60 - HB THR 356 far 5 95 5 - 2.9-13.0 HB2 PRO 58 - HB THR 356 far 0 68 0 - 5.5-12.0 HB2 PRO 58 - HB THR 56 far 0 68 0 - 7.4-10.1 QG GLU 99 - HB THR 356 far 0 60 0 - 7.5-13.3 HG2 GLN 101 - HB THR 356 far 0 99 0 - 8.2-15.3 HG2 GLN 101 - HB THR 56 far 0 99 0 - 8.3-16.2 QG GLU 99 - HB THR 56 far 0 60 0 - 8.7-14.9 Violated in 5 structures by 0.07 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 3.7-4.2 4.5=84, 1707/3.0=76, 8150/3.0=51, 5.2/111=46...(10) QB ALA 55 - HA THR 356 far 5 100 5 - 3.2-10.0 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 5.50 A increased from 4.55 A): 2 out of 6 assignments used, quality = 0.95: QG GLU 53 + HA THR 56 OK 90 100 90 100 3.3-5.5 2103/3.0=91, 2091/3.0=91, 2078/3.2=90, ~815=58...(16) HB2 GLU 60 + HA THR 56 OK 55 78 70 100 1.7-7.3 ~1767=73, 2236/3.2=71, 3.0/2108=70, ~2233=69...(11) HB2 GLU 60 - HA THR 356 far 6 78 8 - 3.7-10.8 QG GLU 53 - HA THR 356 lone 0 100 23 1 2.9-7.4 HB3 GLN 64 - HA THR 56 far 0 99 0 - 7.9-14.1 HB3 GLN 64 - HA THR 356 far 0 99 0 - 8.8-15.0 Violated in 1 structures by 0.01 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 = 0.80: HG3 GLU 60 + HA THR 56 OK 80 100 80 100 2.3-6.4 2229/3.2=91, ~2231=69, 824/3.6=62, 2105/3.0=61...(13) HG3 GLU 60 - HA THR 356 far 12 100 13 - 3.4-11.4 QG GLU 99 - HA THR 356 far 0 97 0 - 7.4-13.0 QG GLU 99 - HA THR 56 far 0 97 0 - 8.4-14.1 HG2 GLN 101 - HA THR 356 far 0 71 0 - 9.6-15.0 Violated in 3 structures by 0.12 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 = 0.77: HB2 GLU 53 + HA THR 56 OK 59 87 68 100 3.7-6.4 815/3.0=88, 2102/3.0=87, ~2081=66, 2582/3.2=62...(15) HB3 GLU 60 + HA THR 56 OK 45 95 48 100 1.9-7.5 1767/111=96, 3.0/2108=70, ~2465=69, ~2236=69...(12) QB ARG 123 - HA THR 356 far 15 87 18 - 4.5-16.8 HB3 GLU 60 - HA THR 356 far 9 95 10 - 3.2-9.6 HB2 GLU 53 - HA THR 356 far 9 87 10 - 3.5-8.7 QB GLU 54 - HA THR 356 far 5 68 8 - 4.1-9.6 HB3 PRO 126 - HA THR 356 far 5 97 5 - 4.4-29.7 QB ARG 123 - HA THR 56 far 4 87 5 - 3.6-17.5 QB GLU 54 - HA THR 56 far 0 68 0 - 6.5-7.5 HB3 PRO 126 - HA THR 56 far 0 97 0 - 9.9-28.2 Violated in 0 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 5 assignments used, quality = 0.00: HG2 ARG 123 + HA THR 356 far 4 89 5 - 4.8-17.5 HG2 ARG 123 + HA THR 56 far 2 89 3 - 5.2-19.0 HB ILE 100 + HA THR 356 far 0 73 0 - 9.1-14.1 HB ILE 100 + HA THR 56 far 0 73 0 - 9.3-16.8 HB2 LEU 122 + HA THR 356 far 0 98 0 - 9.4-19.9 Violated in 18 structures by 3.73 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 54 + HA THR 356 far 7 97 8 - 3.0-9.7 HD2 PRO 126 + HA THR 356 far 4 85 5 - 3.3-27.7 HD2 PRO 97 + HA THR 356 far 2 76 3 - 4.7-9.4 HD3 PRO 58 + HA THR 356 far 0 68 0 - 5.3-12.0 HA GLU 54 + HA THR 56 far 0 97 0 - 5.8-7.4 HD2 PRO 97 + HA THR 56 far 0 76 0 - 6.2-12.1 HD3 PRO 58 + HA THR 56 far 0 68 0 - 6.8-7.5 QA GLY 128 + HA THR 356 far 0 100 0 - 6.9-29.5 HA ARG 48 + HA THR 356 far 0 99 0 - 9.5-18.2 HD3 PRO 98 + HA THR 56 far 0 99 0 - 9.7-17.9 HD3 PRO 98 + HA THR 356 far 0 99 0 - 9.7-14.9 Violated in 18 structures by 0.87 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 355 far 2 100 3 - 3.4-21.4 QB ALA 61 + QB ALA 355 far 0 100 0 - 7.3-11.1 QB ALA 61 + QB ALA 55 far 0 100 0 - 7.9-10.0 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 8.4-19.9 HG LEU 96 + QB ALA 355 far 0 83 0 - 8.6-12.9 HG LEU 96 + QB ALA 55 far 0 83 0 - 9.9-13.8 Violated in 19 structures by 2.69 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.6-5.0 5.0=100 HA GLU 54 - QB ALA 355 far 15 100 15 - 2.0-9.6 HD2 PRO 126 - QB ALA 355 far 2 98 3 - 4.3-24.0 HD2 PRO 97 - QB ALA 355 far 0 95 0 - 5.9-9.6 QA GLY 128 - QB ALA 355 far 0 99 0 - 6.0-24.8 HD3 PRO 58 - QB ALA 355 far 0 90 0 - 6.6-11.5 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 7.0-11.4 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 7.1-8.7 HD3 PRO 98 - QB ALA 355 far 0 100 0 - 8.2-13.3 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 8.3-14.0 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 8.7-21.9 QA GLY 128 - QB ALA 55 far 0 99 0 - 9.9-23.7 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 355 far 2 85 3 - 3.5-11.5 QG2 THR 56 + HA ALA 55 far 0 85 0 - 4.7-6.1 Violated in 19 structures by 1.47 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 7 assignments used, quality = 0.95: QB GLU 54 + HA ALA 55 OK 95 100 98 98 3.8-4.6 808/2.9=79, 2.5/2117=66, 5.3=65, 8.9/2124=13 QB GLU 54 - HA ALA 355 far 15 100 15 - 3.5-7.5 HB3 PRO 97 - HA ALA 355 far 2 83 3 - 3.7-11.9 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 6.2-10.8 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 6.4-13.9 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 7.5-12.6 HB3 PRO 98 - HA ALA 355 far 0 68 0 - 9.9-18.1 Violated in 1 structures by 0.00 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 7 assignments used, quality = 0.00: HB2 ARG 124 + HA ALA 355 poor 16 71 23 - 2.9-24.0 HB3 GLU 125 + HA ALA 355 far 2 95 3 - 5.0-25.1 HG LEU 122 + HA ALA 55 far 0 96 0 - 7.8-20.2 QB ALA 61 + HA ALA 355 far 0 60 0 - 8.4-12.6 HG LEU 122 + HA ALA 355 far 0 96 0 - 8.4-21.8 HB2 ARG 124 + HA ALA 55 far 0 71 0 - 8.8-21.8 QB ALA 61 + HA ALA 55 far 0 60 0 - 9.2-11.8 Violated in 11 structures by 1.78 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 10 assignments used, quality = 0.95: HA GLU 54 + HA ALA 55 OK 95 100 95 99 4.5-4.7 2.5/2115=74, 5.4=69, 813/3.6=57, ~808=47...(8) HA GLU 54 - HA ALA 355 far 10 100 10 - 3.7-9.4 HD2 PRO 97 - HA ALA 355 far 0 95 0 - 5.0-10.3 HD2 PRO 126 - HA ALA 355 far 0 98 0 - 5.5-27.1 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 6.2-11.9 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 6.5-12.1 HD3 PRO 58 - HA ALA 55 far 0 90 0 - 6.6-9.2 HD3 PRO 98 - HA ALA 355 far 0 100 0 - 7.4-15.5 QA GLY 128 - HA ALA 355 far 0 99 0 - 8.2-28.2 HD3 PRO 98 - HA ALA 55 far 0 100 0 - 9.4-17.4 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 = 0.58: H GLY 57 + HB THR 56 OK 58 63 95 97 1.7-4.1 4.4=81, 827/2.1=47, 4.6/2119=44, 5.8/8150=21...(8) HE21 GLN 59 - HB THR 356 poor 19 68 28 - 2.3-11.9 H GLY 57 - HB THR 356 far 5 63 8 - 3.2-12.0 HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.6-9.2 HE21 GLN 64 - HB THR 356 far 0 99 0 - 6.1-14.9 HE21 GLN 59 - HB THR 56 far 0 68 0 - 7.6-12.1 HE21 GLN 101 - HB THR 356 far 0 76 0 - 7.9-16.8 Violated in 3 structures by 0.03 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 7 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.1-2.9 4.1=80, 1773/2.1=61, 2091/2103=40, ~111=36...(11) H THR 56 - HB THR 356 far 4 87 5 - 2.5-12.3 H HIS 51 - HB THR 356 far 0 98 0 - 3.9-9.1 H HIS 51 - HB THR 56 far 0 98 0 - 4.4-9.2 H ALA 117 - HB THR 356 far 0 68 0 - 9.1-17.9 H ALA 63 - HB THR 56 far 0 99 0 - 9.3-11.6 H ALA 63 - HB THR 356 far 0 99 0 - 9.8-14.0 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 7 assignments used, quality = 0.70: H GLU 53 + HB THR 56 OK 70 83 88 97 1.4-4.4 4.0/2102=62, 4.4/2103=60, 4.0/2101=51, 159/4.4=18...(8) H GLU 53 - HB THR 356 far 8 83 10 - 1.7-8.7 H GLN 59 - HB THR 356 far 2 78 3 - 4.5-11.0 H GLN 59 - HB THR 56 far 0 78 0 - 6.9-9.4 H GLY 127 - HB THR 356 far 0 78 0 - 7.2-30.1 H GLN 101 - HB THR 56 far 0 60 0 - 8.5-15.7 H GLN 101 - HB THR 356 far 0 60 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 10 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 2.9-3.6 3.6=100 H GLY 57 - HA THR 356 far 4 81 5 - 2.6-10.5 HE21 GLN 59 - HA THR 356 far 2 85 3 - 3.1-12.3 HE21 GLN 64 - HA THR 356 far 0 92 0 - 5.3-15.0 HE21 GLN 64 - HA THR 56 far 0 92 0 - 5.4-10.5 HE21 GLN 59 - HA THR 56 far 0 85 0 - 7.0-11.0 H LEU 122 - HA THR 356 far 0 99 0 - 8.2-19.4 H ALA 95 - HA THR 356 far 0 76 0 - 8.9-13.8 H LEU 122 - HA THR 56 far 0 99 0 - 9.5-21.1 HE21 GLN 101 - HA THR 356 far 0 90 0 - 9.6-16.2 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 6 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.7-2.9 3.0=100 H THR 56 - HA THR 356 far 2 100 3 - 1.9-10.2 H HIS 51 - HA THR 356 far 0 100 0 - 4.1-11.5 H HIS 51 - HA THR 56 far 0 100 0 - 6.1-12.1 H ALA 63 - HA THR 56 far 0 99 0 - 8.0-12.5 H ALA 63 - HA THR 356 far 0 99 0 - 9.1-14.8 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 5.50 A increased from 4.82 A): 1 out of 4 assignments used, quality = 0.62: H GLY 57 + HA ALA 55 OK 62 81 78 99 3.1-5.8 8151/2.1=79, 821/2117=58, 6.8=52, 827/6.1=43...(8) H GLY 57 - HA ALA 355 far 4 81 5 - 2.7-11.4 HE21 GLN 59 - HA ALA 355 far 0 76 0 - 6.6-13.5 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 7.7-13.7 Violated in 9 structures by 0.21 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 2.4-3.5 3.6=100 H THR 56 - HA ALA 355 far 2 100 3 - 1.6-10.9 H HIS 51 - HA ALA 355 far 0 96 0 - 7.1-14.6 H HIS 51 - HA ALA 55 far 0 96 0 - 9.9-14.0 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 2 99 3 - 3.4-9.3 H ASP 120 - HA ALA 355 far 0 90 0 - 7.6-17.8 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 10 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 59 - HA3 GLY 357 poor 17 100 25 67 2.7-8.6 ~399=36, 845/1.8=31, 846/3.7=15, 163/6.6=7...(6) H GLY 57 - HA3 GLY 357 far 15 100 15 - 2.7-11.0 HE21 GLN 59 - HA3 GLY 57 far 2 100 3 - 4.1-9.6 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 5.1-12.3 H ALA 95 - HA3 GLY 357 far 0 100 0 - 5.7-10.7 H LEU 122 - HA3 GLY 357 far 0 60 0 - 6.0-14.2 H ALA 95 - HA3 GLY 57 far 0 100 0 - 7.1-13.9 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 7.6-14.6 H LEU 122 - HA3 GLY 57 far 0 60 0 - 7.7-16.1 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 2.3-3.0 2.9=100 HE21 GLN 59 + HA2 GLY 357 OK 20 100 30 68 2.2-8.3 ~399=34, 845=28, 846/3.7=14, 2127/1.8=10...(7) H GLY 57 - HA2 GLY 357 far 12 99 13 - 1.6-9.4 HE21 GLN 59 - HA2 GLY 57 far 2 100 3 - 3.2-8.8 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 5.7-9.9 H ALA 95 - HA2 GLY 357 far 0 98 0 - 6.1-10.7 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 6.3-13.3 H LEU 122 - HA2 GLY 357 far 0 78 0 - 6.3-14.9 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 7.0-15.1 H LEU 122 - HA2 GLY 57 far 0 78 0 - 7.1-17.1 H ALA 95 - HA2 GLY 57 far 0 98 0 - 7.2-13.9 HE21 GLN 64 - HA2 GLY 357 far 0 60 0 - 7.3-13.0 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 2 out of 7 assignments used, quality = 0.62: H GLN 59 + HA2 GLY 57 OK 50 60 88 95 3.1-5.4 5.6/2147=49, 6.6=46, 834/3.7=43, 836/5.6=34...(7) H GLU 53 + HA2 GLY 57 OK 25 95 33 80 2.9-7.9 2130/1.8=39, 2120/6.2=39, 159/2.9=34, 1775/5.7=20 H GLU 53 - HA2 GLY 357 far 17 95 18 - 2.8-8.5 H GLN 59 - HA2 GLY 357 far 9 60 15 - 2.6-7.7 H GLU 54 - HA2 GLY 357 far 2 73 3 - 5.2-10.0 H GLU 54 - HA2 GLY 57 far 0 73 0 - 5.4-9.0 H GLY 127 - HA2 GLY 357 far 0 60 0 - 6.8-26.6 Violated in 1 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 5.50 A increased from 4.68 A): 2 out of 7 assignments used, quality = 0.73: H GLU 53 + HA3 GLY 57 OK 52 95 68 81 2.1-7.1 2120/6.2=45, 159/2.9=37, 2129/1.8=30, 1775/5.7=23 H GLN 59 + HA3 GLY 57 OK 44 60 75 98 3.0-5.9 2129/1.8=60, 6.6=57, 834/3.7=48, 832/3.7=46...(7) H GLU 54 - HA3 GLY 57 poor 18 73 25 - 4.9-8.5 H GLU 53 - HA3 GLY 357 far 7 95 8 - 1.4-9.2 H GLU 54 - HA3 GLY 357 far 4 73 5 - 3.7-10.2 H GLN 59 - HA3 GLY 357 far 3 60 5 - 3.5-7.5 H GLY 127 - HA3 GLY 357 far 0 60 0 - 7.1-25.8 Violated in 1 structures by 0.00 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.37: QG2 VAL 119 + HB2 PRO 358 OK 37 99 38 100 2.3-7.2 2140/1.8=77, 2156/3.0=59, 2.1/2133=59, 2145/3.0=53...(12) QG2 VAL 119 - HB2 PRO 58 poor 20 99 20 - 3.1-6.1 HG LEU 65 - HB2 PRO 358 far 0 100 0 - 7.6-12.6 HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.7-11.6 Violated in 8 structures by 1.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 2 assignments used, quality = 0.21: QB ALA 116 + HB2 PRO 58 OK 21 100 23 93 2.2-6.3 2.1/2136=69, 840/3.9=27, 176/168=15, 8137/5.4=14...(13) QB ALA 116 - HB2 PRO 358 far 10 100 10 - 2.2-6.2 Violated in 17 structures by 1.22 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.60: QG1 VAL 119 + HB2 PRO 358 OK 60 100 60 100 3.3-6.7 2.1/2131=86, 2139/1.8=80, 174/168=75, ~2140=64...(15) QG1 VAL 119 - HB2 PRO 58 far 17 100 18 - 3.9-6.5 QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.2-13.6 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.6-13.1 Violated in 10 structures by 0.99 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 3 out of 14 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 42 100 43 100 2.6-6.0 2155=27, 2.3/8261=27, 1.8/2144=24, 2153/1.8=23...(33) HD2 PRO 97 + HB2 PRO 358 OK 30 100 43 71 1.3-8.7 3423/230=25, 2141/1.8=15, ~3379=14, 979/2.3=13...(12) HD2 PRO 97 - HB2 PRO 58 poor 17 100 35 49 3.2-10.1 3423/230=16, 4.8/8260=16, 2146/3.0=5, ~1108=5...(9) HA GLU 54 - HB2 PRO 58 far 5 92 5 - 4.3-12.1 HA3 GLY 94 - HB2 PRO 358 far 0 63 0 - 5.3-10.6 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 5.5-11.0 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 6.1-12.6 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 6.2-11.9 HD3 PRO 98 - HB2 PRO 358 far 0 85 0 - 6.2-14.1 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 6.6-15.0 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 7.2-12.0 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 8.6-12.8 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 9.0-13.0 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 3.0-4.0 3.0=100 HD2 PRO 58 + HB2 PRO 358 OK 41 97 43 100 1.6-5.5 2144=29, 48/230=27, 2.3/8261=27, 2143/1.8=25...(35) HA TYR 52 - HB2 PRO 358 far 3 100 3 - 4.6-10.2 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 5.5-8.0 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 8.6-13.5 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.8-12.9 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 9.3-13.8 HA GLU 114 - HB2 PRO 358 far 0 93 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 0 out of 9 assignments used, quality = 0.00: HA ALA 116 - HB2 PRO 58 poor 16 100 20 82 2.9-7.4 2.1/2132=76, 117/2169=11, 3893/156=7, 3893/156=5...(6) HA ALA 116 - HB2 PRO 358 far 5 100 5 - 3.4-6.5 HD2 PRO 98 - HB2 PRO 358 far 0 65 0 - 6.2-13.9 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 6.5-10.9 HA ALA 115 - HB2 PRO 58 far 0 96 0 - 7.1-11.3 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 7.1-14.8 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 8.2-13.6 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.5-13.5 HA LEU 65 - HB2 PRO 358 far 0 99 0 - 9.8-14.8 Violated in 16 structures by 0.45 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HA PRO 98 + HB2 PRO 358 far 0 100 0 - 6.6-14.7 HA GLU 99 + HB2 PRO 358 far 0 98 0 - 8.0-15.7 HA PRO 98 + HB2 PRO 58 far 0 100 0 - 8.1-14.6 HA PHE 50 + HB2 PRO 358 far 0 85 0 - 9.2-14.2 HA ALA 102 + HB2 PRO 358 far 0 63 0 - 9.2-15.7 HA ARG 103 + HB2 PRO 358 far 0 78 0 - 9.2-16.0 Violated in 20 structures by 3.60 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 116 + HB3 PRO 58 poor 20 99 20 - 2.7-5.0 QB ALA 116 + HB3 PRO 358 far 7 99 8 - 3.3-5.5 QG2 THR 56 + HB3 PRO 358 far 0 60 0 - 4.8-9.3 QG2 THR 56 + HB3 PRO 58 far 0 60 0 - 6.1-7.7 HG3 GLN 91 + HB3 PRO 58 far 0 71 0 - 7.4-13.7 HG3 GLN 91 + HB3 PRO 358 far 0 71 0 - 7.5-11.9 Violated in 13 structures by 0.31 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.37: QG1 VAL 119 + HB3 PRO 358 OK 37 98 38 100 3.1-5.9 2.1/2140=81, 2133/1.8=67, ~2131=56, ~2156=42...(15) QG1 VAL 119 - HB3 PRO 58 far 2 98 3 - 4.0-6.1 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 9.0-12.7 Violated in 8 structures by 0.97 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 4 assignments used, quality = 0.39: QG2 VAL 119 + HB3 PRO 358 OK 39 99 40 100 2.5-6.3 2131/1.8=74, 2.1/2139=64, 2156/3.0=58, 2145/3.0=51...(12) QG2 VAL 119 - HB3 PRO 58 far 17 99 18 - 3.2-5.6 HG LEU 65 - HB3 PRO 358 far 0 100 0 - 7.9-12.7 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.2-10.9 Violated in 7 structures by 0.92 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 3 out of 14 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 47 100 48 99 2.5-4.8 2.3/126=27, 2153=25, 1.8/2143=23, 3.0/124=21...(36) HD2 PRO 97 + HB3 PRO 358 OK 32 100 45 70 2.0-8.3 40/245=28, 1.8/3379=17, 3413/8178=13, 979/2.3=12...(13) HD2 PRO 97 - HB3 PRO 58 poor 20 100 20 - 3.6-9.0 HA3 GLY 94 - HB3 PRO 358 far 0 63 0 - 5.2-10.9 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 5.7-10.7 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 6.4-12.8 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 6.6-11.7 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 7.1-10.6 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 7.3-13.0 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 7.6-14.6 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 7.9-10.8 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 8.3-12.5 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 9.3-12.7 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 7 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD2 PRO 58 + HB3 PRO 358 OK 42 100 43 99 1.5-4.7 2143=29, 2.3/126=27, 2144/1.8=22, 3.0/124=21...(35) HA TYR 52 - HB3 PRO 358 far 0 100 0 - 5.4-10.2 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 5.6-7.1 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 8.6-12.7 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 8.9-12.2 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 9.3-12.5 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 16 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-4.0 3.0=100 HB3 PRO 58 + HD2 PRO 358 OK 42 99 43 99 1.5-4.7 2142=27, 126/2.3=27, 1.8/2144=21, 124/3.0=20...(36) QB GLN 59 - HD2 PRO 58 poor 17 63 28 - 4.0-5.4 HG3 PRO 97 - HD2 PRO 358 far 11 87 13 - 3.1-8.8 QB GLN 59 - HD2 PRO 358 far 2 63 3 - 3.9-7.0 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 4.4-11.6 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 4.9-11.9 HB2 GLU 125 - HD2 PRO 358 far 0 76 0 - 5.8-22.1 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 6.6-15.1 HB2 GLN 101 - HD2 PRO 358 far 0 71 0 - 6.9-12.2 QG PRO 126 - HD2 PRO 358 far 0 93 0 - 7.4-22.2 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 8.3-14.2 HG2 PRO 109 - HD2 PRO 358 far 0 73 0 - 9.3-16.2 HG3 PRO 98 - HD2 PRO 58 far 0 83 0 - 9.7-18.4 QB GLN 105 - HD2 PRO 358 far 0 95 0 - 9.8-14.6 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 2 out of 6 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 PRO 58 + HD2 PRO 358 OK 42 100 43 100 1.6-5.5 2135=26, 122/2.3=26, 230/48=25, 1.8/2143=25...(35) HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 4.6-8.6 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 5.4-10.8 HG2 GLN 101 - HD2 PRO 358 far 0 73 0 - 5.6-12.3 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 7.0-15.9 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.49: QG2 VAL 119 + HD2 PRO 358 OK 49 99 50 100 1.3-6.7 2156/1.8=86, 1760=78, 2140/3.0=73, 2131/3.0=72...(12) QG2 VAL 119 - HD2 PRO 58 far 15 99 15 - 1.7-7.5 HG LEU 65 - HD2 PRO 358 far 0 100 0 - 9.6-14.5 Violated in 7 structures by 1.35 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 17 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 far 15 100 15 - 1.5-6.7 HD2 PRO 97 - HD2 PRO 58 poor 7 100 30 22 2.3-11.1 3423/48=5, 49/48=4, ~1108=4, 40/41=4...(8) HD2 PRO 97 - HD2 PRO 358 far 2 100 3 - 2.8-7.1 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 3.4-10.1 HA GLU 54 - HD2 PRO 358 far 0 92 0 - 3.6-10.0 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 7.1-12.9 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 7.3-14.5 HD3 PRO 98 - HD2 PRO 58 far 0 85 0 - 7.6-16.6 HD2 PRO 126 - HD2 PRO 358 far 0 99 0 - 7.7-23.1 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 8.5-15.1 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 8.6-13.4 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 8.6-12.1 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 8.7-12.4 QA GLY 128 - HD2 PRO 358 far 0 78 0 - 8.8-24.4 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.5-15.5 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 9.6-22.6 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.88: HA2 GLY 57 + HD2 PRO 58 OK 88 90 100 97 1.9-3.7 3.7=96, 831/832=19 HA2 GLY 57 - HD2 PRO 358 far 9 90 10 - 2.4-7.8 HA ALA 117 - HD2 PRO 358 far 0 89 0 - 4.5-11.4 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 4.6-7.8 HA THR 56 - HD2 PRO 358 far 0 60 0 - 5.0-10.6 HA THR 56 - HD2 PRO 58 far 0 60 0 - 5.5-7.1 HA GLU 53 - HD2 PRO 358 far 0 98 0 - 5.7-11.1 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 5.9-9.6 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 6.2-11.3 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.2-10.0 Violated in 1 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.1-3.4 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 12 99 13 - 2.8-7.3 HA PRO 126 - HD2 PRO 358 far 0 99 0 - 10.0-24.3 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 49 100 50 99 1.6-6.5 46/48=30, 2152/1.8=26, 2159/2.3=25, 2.3/2143=25...(23) HA GLU 125 - HD2 PRO 358 far 0 87 0 - 8.1-21.2 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 6 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 15 100 15 - 1.5-6.7 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 3.5-9.5 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 4.8-7.6 HA GLU 114 - HD3 PRO 358 far 0 98 0 - 8.8-15.2 HA ALA 63 - HD3 PRO 58 far 0 100 0 - 9.9-13.4 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 2.1-2.7 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 12 99 13 - 1.7-8.2 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 3.6-4.1 3.6=100 HA PRO 58 + HD3 PRO 358 OK 44 100 45 98 3.0-6.6 979=25, 2149/1.8=24, 2159/2.3=24, 986/2.3=22...(21) HA GLU 125 - HD3 PRO 358 far 0 87 0 - 7.8-19.9 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.01 A increased from 3.56 A): 2 out of 16 assignments used, quality = 0.97: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.0-3.9 3.0=100 HB3 PRO 58 + HD3 PRO 358 OK 33 96 35 99 2.5-4.8 126/2.3=25, 2141=22, 2143/1.8=21, 124/3.0=19...(37) HG3 PRO 97 - HD3 PRO 358 far 12 95 13 - 2.5-7.4 HG3 PRO 97 - HD3 PRO 58 far 5 95 5 - 4.0-13.3 QB GLN 59 - HD3 PRO 358 far 2 76 3 - 2.5-7.3 QB GLN 59 - HD3 PRO 58 far 2 76 3 - 3.9-6.4 HB2 GLN 101 - HD3 PRO 358 far 0 57 0 - 5.4-10.6 HB2 GLU 125 - HD3 PRO 358 far 0 63 0 - 5.9-20.7 QG PRO 126 - HD3 PRO 358 far 0 85 0 - 6.7-21.0 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 7.2-15.3 HG3 PRO 98 - HD3 PRO 58 far 0 92 0 - 8.1-19.7 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 8.8-14.6 QB GLN 105 - HD3 PRO 358 far 0 99 0 - 9.1-13.3 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 9.2-13.3 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 9.4-13.6 HG2 PRO 109 - HD3 PRO 358 far 0 85 0 - 9.6-15.1 Violated in 0 structures by 0.00 A. Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 - HD3 PRO 358 far 15 100 15 - 2.2-6.3 HG2 PRO 97 - HD3 PRO 358 far 14 83 18 - 1.9-6.8 HB VAL 119 - HD3 PRO 358 far 10 99 10 - 2.0-7.8 HG2 PRO 97 - HD3 PRO 58 far 2 83 3 - 3.3-13.2 QG GLU 54 - HD3 PRO 358 far 0 100 0 - 4.5-11.0 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 4.6-9.8 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 4.6-11.3 HB2 GLN 64 - HD3 PRO 358 far 0 85 0 - 9.5-14.2 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 37 100 38 99 2.6-6.0 122/2.3=25, 2144/1.8=22, 1.8/2153=21, 124/3.0=21...(33) HG2 GLU 60 - HD3 PRO 58 far 2 99 3 - 3.8-9.3 HG2 GLN 101 - HD3 PRO 358 far 2 73 3 - 3.9-10.8 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 5.6-16.7 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 5.8-11.8 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 9.5-13.7 HB2 PRO 98 - HD3 PRO 58 far 0 100 0 - 9.6-19.5 QG GLN 105 - HD3 PRO 358 far 0 100 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.42: QG2 VAL 119 + HD3 PRO 358 OK 42 99 43 100 1.5-5.4 1758=77, 2145/1.8=67, 2140/3.0=63, 2131/3.0=62...(12) QG2 VAL 119 - HD3 PRO 58 far 15 99 15 - 2.2-7.7 HG LEU 65 - HD3 PRO 358 far 0 100 0 - 9.9-14.5 Violated in 7 structures by 1.10 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 17 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-3.0 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 far 15 100 15 - 2.2-6.3 HD2 PRO 97 - HG2 PRO 58 far 15 100 15 - 2.0-11.3 HD2 PRO 97 - HG2 PRO 358 far 5 100 5 - 2.9-8.2 HA GLU 54 - HG2 PRO 358 far 0 92 0 - 5.2-12.0 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.9-11.5 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 6.3-10.6 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 6.7-9.3 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 6.7-14.2 HD3 PRO 98 - HG2 PRO 58 far 0 85 0 - 7.4-17.0 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 7.4-12.9 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 7.5-13.8 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 8.0-13.4 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 8.3-14.9 HD2 PRO 126 - HG2 PRO 358 far 0 99 0 - 9.0-23.0 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 9.8-21.4 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 2.3-3.0 2.3=100 HD2 PRO 58 - HG2 PRO 358 far 17 100 18 - 1.6-6.0 HA TYR 52 - HG2 PRO 358 far 0 100 0 - 4.2-10.6 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 6.4-8.7 HA GLU 114 - HG2 PRO 358 far 0 98 0 - 8.0-13.5 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.7-12.0 HA LEU 68 - HG2 PRO 340 far 0 58 0 - 9.0-10.9 HA GLU 85 - HG2 PRO 40 far 0 74 0 - 9.3-16.3 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 9.5-12.4 HA LEU 68 - HG2 PRO 40 far 0 58 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 + HG2 PRO 358 OK 46 99 48 97 1.3-6.6 2.3/126=28, 2.3/122=25, 986/1.8=22, 117/2.3=21...(21) HA GLU 125 - HG2 PRO 358 far 0 95 0 - 9.7-21.4 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HD3 PRO 58 OK 93 96 98 100 1.4-4.8 230/3.0=85, 46/3.6=84, ~245=62, 3974/1758=58...(19) QE TYR 52 + HD3 PRO 358 OK 50 96 55 95 1.6-6.0 48/1.8=40, 2168/3.0=30, 2173/3.0=26, 2179/2.3=26...(17) Violated in 0 structures by 0.00 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 = 0.92: QD TYR 52 + HD3 PRO 58 OK 86 90 95 100 1.9-5.8 245/3.0=87, 42/3.6=78, ~230=67, 2.2/2160=55...(18) QD TYR 52 + HD3 PRO 358 OK 43 90 50 96 1.6-7.4 ~48=36, 2.2/2160=29, ~2168=24, ~2180=23...(18) Violated in 0 structures by 0.00 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.42: HE22 GLN 59 + HD3 PRO 358 OK 25 81 38 83 3.5-7.9 866=42, 399/4.8=27, ~846=24, 164/834=14...(11) H LEU 96 + HD3 PRO 58 OK 22 100 33 68 2.7-11.8 8260/3.0=26, 3.0/3341=15, 4.9/1751=9, ~3344=8...(13) HE22 GLN 59 - HD3 PRO 58 poor 19 81 25 95 1.8-8.6 8254/3.0=39, ~846=37, 6.9/834=35, 866=34...(12) H LEU 96 - HD3 PRO 358 far 10 100 10 - 3.4-8.5 QD PHE 92 - HD3 PRO 358 far 2 89 3 - 5.2-8.3 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 6.8-9.1 Violated in 6 structures by 0.23 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 12 assignments used, quality = 0.98: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 3.9-5.0 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 31 99 33 97 2.9-8.7 846/1.8=46, 1.7/866=37, 6.9/834=33, 6.6/859=30...(14) HE21 GLN 59 - HD3 PRO 358 far 17 99 18 - 3.9-7.2 H GLY 57 - HD3 PRO 358 far 15 97 15 - 3.2-8.9 HE21 GLN 101 - HD3 PRO 358 far 2 100 3 - 3.4-11.1 HE21 GLN 101 - HD3 PRO 58 far 2 100 3 - 5.0-14.2 H ALA 95 - HD3 PRO 358 far 2 96 3 - 4.6-10.1 H LEU 122 - HD3 PRO 358 far 0 85 0 - 5.4-12.4 H ALA 95 - HD3 PRO 58 far 0 96 0 - 5.5-13.6 H LEU 122 - HD3 PRO 58 far 0 85 0 - 7.7-14.9 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 7.8-11.8 HE21 GLN 64 - HD3 PRO 358 far 0 68 0 - 9.2-13.1 Violated in 1 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 1 out of 7 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-4.5 834=89, 836/2.3=86, 2181/1.8=84, 2166/2.3=59...(16) H GLN 59 - HD3 PRO 358 far 11 89 13 - 3.9-6.5 H ALA 116 - HD3 PRO 358 far 2 100 3 - 4.7-10.7 H GLN 101 - HD3 PRO 358 far 2 97 3 - 4.9-9.6 H GLN 101 - HD3 PRO 58 far 0 97 0 - 5.8-14.2 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.2-10.9 H GLY 127 - HD3 PRO 358 far 0 89 0 - 8.4-24.7 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 3 out of 10 assignments used, quality = 0.81: HZ PHE 92 + HG3 PRO 358 OK 50 87 58 100 2.9-6.3 168/2.3=84, ~157=70, 116/3.8=59, ~156=39...(11) HE22 GLN 59 + HG3 PRO 58 OK 49 100 53 93 1.3-7.1 866/2.3=37, 8254/2.3=35, ~846=33, 6.9/2166=26...(9) HE22 GLN 59 + HG3 PRO 358 OK 27 100 33 83 2.9-6.5 866/2.3=45, 399/6.7=34, ~846=22, ~848=12...(8) HZ PHE 92 - HG3 PRO 58 poor 20 87 28 84 4.1-6.2 ~2175=27, ~2170=25, 2174/2.3=23, 2169/2.3=23...(8) H LEU 96 - HG3 PRO 58 poor 17 71 33 75 3.3-11.0 3487/8116=39, 8260/2.3=29, 2162/2.3=12, ~3341=10...(8) H LEU 96 - HG3 PRO 358 far 7 71 10 - 3.4-8.5 QD PHE 92 - HG3 PRO 358 far 2 99 3 - 3.0-7.1 QD PHE 92 - HG3 PRO 58 far 2 99 3 - 5.1-8.1 HE22 GLN 107 - HG3 PRO 358 far 0 97 0 - 7.8-15.8 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.3-10.3 Violated in 1 structures by 0.02 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 10 assignments used, quality = 0.98: H GLN 59 + HG3 PRO 58 OK 97 100 98 100 1.7-3.5 836/1.8=95, 834/2.3=70, 832/2.3=69, 5.0=61...(11) H GLN 59 + HG3 PRO 358 OK 30 100 40 75 2.8-5.7 2176/2.3=27, 2178/1.8=25, 2172/2.3=19, 3.5/986=16...(9) H GLN 101 - HG3 PRO 358 poor 20 100 20 - 3.4-11.8 H ALA 116 - HG3 PRO 358 far 2 97 3 - 4.1-9.0 H GLN 101 - HG3 PRO 58 far 0 100 0 - 5.1-12.8 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.3-6.5 H ALA 116 - HG3 PRO 58 far 0 97 0 - 5.4-8.7 H GLN 101 - HG2 PRO 398 far 0 68 0 - 7.2-16.0 H GLY 127 - HG3 PRO 358 far 0 100 0 - 9.8-24.3 H GLY 127 - HG2 PRO 398 far 0 67 0 - 9.9-30.1 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 8 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 358 far 2 89 3 - 4.4-12.3 H GLU 54 + HG2 PRO 98 far 2 67 3 - 4.7-12.5 H GLU 54 + HG2 PRO 398 far 0 67 0 - 5.9-13.6 H GLU 54 + HG3 PRO 358 far 0 99 0 - 6.1-13.6 H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.7-10.7 H GLU 54 + HG3 PRO 58 far 0 99 0 - 7.3-12.6 H GLU 53 + HG2 PRO 98 far 0 55 0 - 8.4-12.7 H GLU 53 + HG2 PRO 398 far 0 55 0 - 9.1-13.5 Violated in 19 structures by 1.95 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + HB2 PRO 58 OK 85 97 88 100 2.2-6.1 46/2.3=97, 230=92, ~245=82, ~42=71...(16) QE TYR 52 + HB2 PRO 358 OK 73 97 80 93 1.8-6.6 48/3.0=39, 2173/1.8=32, 2179/2.3=27, 2160/3.0=25...(15) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 3 out of 7 assignments used, quality = 0.74: HZ PHE 92 + HB2 PRO 358 OK 50 95 53 100 1.5-7.2 168=94, 116/2.3=64, 174/2133=47, ~157=46...(16) HE22 GLN 59 + HB2 PRO 58 OK 29 98 33 92 2.6-8.2 856/2132=34, 8254/1.8=28, 866/3.0=24, 867/4.9=21...(13) HZ PHE 92 + HB2 PRO 58 OK 28 95 33 91 2.9-6.6 117/2136=41, 176/2132=31, 2.2/156=27, ~2175=22...(13) HE22 GLN 59 - HB2 PRO 358 far 12 98 13 - 3.2-6.5 QD PHE 92 - HB2 PRO 358 far 9 95 10 - 1.8-6.5 QD PHE 92 - HB2 PRO 58 far 5 95 5 - 4.3-6.8 H PHE 50 - HB2 PRO 358 far 0 97 0 - 9.8-15.5 Violated in 11 structures by 0.58 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 5.50 A increased from 4.87 A): 2 out of 4 assignments used, quality = 0.94: QE PHE 92 + HB2 PRO 58 OK 80 97 85 98 2.5-5.8 2175/1.8=48, 162/2132=42, 156=36, 110/2.3=30...(16) QE PHE 92 + HB2 PRO 358 OK 70 97 73 100 1.1-5.2 2.2/168=100, 157/2.3=94, ~116=69, 3973/2133=68...(19) HD2 HIS 51 - HB2 PRO 358 far 0 76 0 - 8.6-15.1 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 8.7-12.1 Violated in 1 structures by 0.01 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: H VAL 119 + HB2 PRO 358 far 0 100 0 - 6.2-9.9 H VAL 119 + HB2 PRO 58 far 0 100 0 - 6.2-9.8 H GLN 91 + HB2 PRO 358 far 0 85 0 - 8.0-13.3 Violated in 20 structures by 1.78 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 8 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 1.5-3.8 3.9=100 H GLN 59 + HB2 PRO 358 OK 49 100 53 93 1.4-5.2 2176/1.8=34, 2178/2.3=27, 169/2.3=25, 836/8261=25...(15) H GLN 101 - HB2 PRO 358 far 17 100 18 - 3.7-11.8 H ALA 116 - HB2 PRO 358 far 5 93 5 - 4.7-8.7 H ALA 116 - HB2 PRO 58 far 2 93 3 - 3.7-8.9 H GLN 101 - HB2 PRO 58 far 0 100 0 - 6.4-11.4 H LEU 89 - HB2 PRO 358 far 0 90 0 - 9.3-15.3 H LEU 89 - HB2 PRO 58 far 0 90 0 - 9.4-14.9 Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 3.5-4.9 230/1.8=92, 46/2.3=92, 2.2/245=89, ~42=75...(16) QE TYR 52 + HB3 PRO 358 OK 66 92 75 96 3.4-5.9 2168/1.8=39, 48/3.0=37, 2179/2.3=29, 2160/3.0=26...(17) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 4 out of 9 assignments used, quality = 0.88: HZ PHE 92 + HB3 PRO 358 OK 50 87 58 100 1.6-5.6 168/1.8=78, 116/2.3=57, 174/2139=45, ~157=45...(19) HZ PHE 92 + HB3 PRO 58 OK 42 87 58 84 1.8-5.4 2.2/2175=28, 2169/1.8=19, ~2170=18, ~156=18...(14) HE22 GLN 59 + HB3 PRO 58 OK 35 100 40 88 2.1-6.9 866/3.0=24, 1.7/848=22, 867/4.9=21, 2169/1.8=20...(14) QD PHE 92 + HB3 PRO 358 OK 35 99 38 93 3.3-5.2 ~157=45, ~156=31, 152=31, ~110=27...(12) HE22 GLN 59 - HB3 PRO 358 poor 20 100 20 - 3.3-5.9 H LEU 96 - HB3 PRO 58 far 12 71 18 - 3.0-8.8 H LEU 96 - HB3 PRO 358 far 11 71 15 - 2.3-7.4 QD PHE 92 - HB3 PRO 58 far 10 99 10 - 3.2-6.5 HE22 GLN 107 - HB3 PRO 358 far 0 97 0 - 9.9-15.5 Violated in 11 structures by 0.19 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 93 99 100 94 1.9-4.3 2170/1.8=37, 159=29, 110/2.3=28, 2.2/2174=24...(17) QE PHE 92 + HB3 PRO 358 OK 82 99 83 100 1.0-3.5 157/2.3=91, ~168=77, 3973/2139=62, ~116=60...(23) HD2 HIS 51 - HB3 PRO 58 far 0 87 0 - 9.3-12.5 HD2 HIS 51 - HB3 PRO 358 far 0 87 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 7 assignments used, quality = 0.98: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 1.6-3.9 3.9=100 H GLN 59 + HB3 PRO 358 OK 63 96 75 88 1.3-4.4 2178/2.3=23, 169/2.3=20, 836/8255=19, 2172/1.8=19...(18) H ALA 116 - HB3 PRO 58 far 2 100 3 - 3.5-7.8 H GLN 101 - HB3 PRO 358 far 2 100 3 - 4.4-11.0 H ALA 116 - HB3 PRO 358 far 0 100 0 - 5.6-8.3 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.9-10.6 H LEU 89 - HB3 PRO 358 far 0 99 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 0 out of 8 assignments used, quality = 0.00: H GLU 53 + HG2 PRO 358 far 0 79 0 - 4.9-12.0 H GLU 54 + HG2 PRO 358 far 0 96 0 - 6.1-13.8 H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.2-7.2 H ALA 55 + HG2 PRO 358 far 0 64 0 - 7.0-13.6 H GLU 53 + HG2 PRO 58 far 0 79 0 - 7.0-10.6 H GLU 54 + HG2 PRO 58 far 0 96 0 - 7.9-12.3 H ARG 44 + HG2 PRO 340 far 0 100 0 - 8.4-15.6 H ALA 55 + HG2 PRO 58 far 0 64 0 - 8.7-11.7 Violated in 20 structures by 1.71 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.99: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-3.4 834/2.3=69, 832/2.3=69, 5.0=62, 2166/1.8=59...(14) H GLN 59 + HG2 PRO 358 OK 47 98 58 83 2.7-5.5 2176/2.3=27, 3.9/126=20, 2172/2.3=19, 2166/1.8=18...(11) H ALA 116 - HG2 PRO 358 far 10 97 10 - 3.2-9.6 H ALA 116 - HG2 PRO 58 far 0 97 0 - 4.5-8.4 H GLN 101 - HG2 PRO 358 far 0 99 0 - 4.5-11.7 H GLN 101 - HG2 PRO 58 far 0 99 0 - 6.3-13.5 H GLY 127 - HG2 PRO 358 far 0 98 0 - 9.7-25.7 Violated in 0 structures by 0.00 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 = 0.89: QE TYR 52 + HG2 PRO 58 OK 79 96 83 100 2.9-6.3 230/2.3=96, 46/3.8=88, ~245=79, 237/8117=64...(17) QE TYR 52 + HG2 PRO 358 OK 49 96 53 97 3.2-6.4 48/2.3=41, 2168/2.3=37, 2173/2.3=32, 2160/2.3=29...(15) Violated in 1 structures by 0.01 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.90: QE TYR 52 + HD2 PRO 58 OK 80 92 88 100 3.0-5.8 230/3.0=86, 46/3.6=84, ~245=68, 3974/1760=60...(18) QE TYR 52 + HD2 PRO 358 OK 47 92 53 97 1.6-5.0 48=35, 2168/3.0=33, 2160/1.8=30, 2173/3.0=29...(16) Violated in 1 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 7 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 2.7-3.9 836/2.3=74, 2164/1.8=72, 832=71, 2166/2.3=46...(11) H GLN 59 - HD2 PRO 358 poor 18 78 23 - 3.8-6.4 H ALA 116 - HD2 PRO 358 far 2 99 3 - 4.7-11.5 H GLN 101 - HD2 PRO 358 far 0 92 0 - 5.0-11.3 H GLN 101 - HD2 PRO 58 far 0 92 0 - 6.7-13.1 H ALA 116 - HD2 PRO 58 far 0 99 0 - 7.0-10.7 H GLY 127 - HD2 PRO 358 far 0 78 0 - 7.7-26.0 Violated in 0 structures by 0.00 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 2 out of 10 assignments used, quality = 0.94: HA GLU 53 + HA GLU 54 OK 86 87 100 99 4.3-4.5 721/3.0=82, 5.4=62, 6.2/101=37, 3.3/2085=29...(11) HA ALA 55 + HA GLU 54 OK 54 63 88 98 4.5-4.7 5.4=62, 3.6/813=53, ~808=44, 2115/2.5=44...(7) HA THR 56 - HA GLU 354 far 7 100 8 - 3.0-9.7 HA GLU 53 - HA GLU 354 far 7 87 8 - 1.7-9.8 HA ALA 55 - HA GLU 354 far 6 63 10 - 3.7-9.4 HA THR 56 - HA GLU 54 far 0 100 0 - 5.8-7.4 HA GLU 60 - HA GLU 54 far 0 63 0 - 7.7-12.1 HA ALA 117 - HA GLU 354 far 0 97 0 - 8.7-16.7 HA GLU 60 - HA GLU 354 far 0 63 0 - 9.4-12.5 HA ALA 117 - HA GLU 54 far 0 97 0 - 9.9-17.5 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 4.44 A increased from 3.74 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HA GLU 54 OK 96 100 98 99 1.9-4.1 2190/101=57, 2.2/2184=47, 2193/2.5=45, 400/821=36...(12) QE TYR 52 - HA GLU 354 lone 2 100 23 10 1.8-7.9 2064/7.9=4, 2.2/2184=3, 2193/2.5=2 Violated in 2 structures by 0.04 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 5.47 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.97: QD TYR 52 + HA GLU 54 OK 97 100 98 100 3.5-5.0 2.2/2183=92, 2191/101=74, 61/5.6=62, ~2190=53...(13) QD TYR 52 - HA GLU 354 poor 7 100 33 21 2.3-8.3 2063/7.9=5, 63/813=5, 150/6.4=4, 248/7.7=3...(6) Violated in 6 structures by 0.03 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 5.25 A increased from 4.95 A): 1 out of 7 assignments used, quality = 0.92: H GLY 57 + HA GLU 54 OK 92 100 93 100 2.7-6.4 821=100, 4.6/813=56, 400/2183=45, 8151/5.0=42...(11) HE21 GLN 59 - HA GLU 354 far 7 100 8 - 4.6-13.7 H GLY 57 - HA GLU 354 far 5 100 5 - 4.5-8.8 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 7.8-12.8 HE21 GLN 101 - HA GLU 354 far 0 100 0 - 8.1-16.3 H LEU 122 - HA GLU 354 far 0 63 0 - 8.4-17.3 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 8.8-14.0 Violated in 3 structures by 0.10 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 3 assignments used, quality = 0.92: H THR 56 + HA GLU 54 OK 92 99 93 100 3.5-5.1 813=99, 154/3.6=75, 3.6/2117=63, 4.6/821=61...(12) H THR 56 - HA GLU 354 far 15 99 15 - 1.7-9.6 H HIS 51 - HA GLU 354 far 0 90 0 - 9.6-13.7 Violated in 4 structures by 0.03 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 2.6-2.9 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 2.9-3.5 3.6=100 H GLU 54 - HA GLU 354 far 7 98 8 - 1.6-9.1 H ALA 55 - HA GLU 354 far 6 63 10 - 2.9-10.4 H GLU 53 - HA GLU 354 far 2 83 3 - 3.7-11.2 H GLU 53 - HA GLU 54 far 0 83 0 - 4.3-5.8 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 17 assignments used, quality = 0.90: HA GLU 54 + QG GLU 54 OK 90 100 90 100 2.1-3.3 101=100, 3.0/2192=42, 2183/2190=21, 2117/6.2=12...(7) HA GLU 54 - QG GLU 354 far 18 100 18 - 2.2-8.4 HD2 PRO 97 - QG GLU 54 far 0 95 0 - 4.0-9.4 HD3 PRO 98 - QG GLU 354 far 0 100 0 - 4.1-11.6 HD3 PRO 58 - QG GLU 354 far 0 90 0 - 4.5-11.0 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 4.6-9.8 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 4.6-12.4 HD2 PRO 97 - QG GLU 354 far 0 95 0 - 4.6-7.9 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.9-8.4 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 5.2-6.7 HA2 GLY 110 - HG3 GLU 414 far 0 94 0 - 5.7-15.2 QA GLY 128 - QG GLU 54 far 0 99 0 - 7.3-23.1 HD3 PRO 112 - HG3 GLU 414 far 0 69 0 - 7.5-12.1 QA GLY 128 - HG3 GLU 114 far 0 98 0 - 7.6-20.5 QA GLY 128 - QG GLU 354 far 0 99 0 - 7.7-23.8 HA GLU 81 - HG3 GLU 414 far 0 99 0 - 9.3-20.2 HD2 PRO 126 - QG GLU 354 far 0 98 0 - 9.7-23.3 Violated in 2 structures by 0.01 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 15 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 54 - QG GLU 354 far 7 100 8 - 1.9-7.2 HB2 GLU 113 - HG3 GLU 114 far 2 98 3 - 2.3-5.2 HB3 PRO 97 - QG GLU 354 far 2 96 3 - 2.4-8.1 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 3.0-9.4 QB GLU 99 - QG GLU 54 far 0 76 0 - 3.1-9.1 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 3.4-17.6 QB GLU 99 - QG GLU 354 far 0 76 0 - 3.7-9.2 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 4.9-14.7 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 6.9-12.9 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 7.7-11.3 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 8.4-11.4 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.4-16.5 HB2 GLU 81 - HG3 GLU 414 far 0 97 0 - 9.2-21.0 HB2 ARG 103 - QG GLU 354 far 0 65 0 - 9.7-16.2 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.65 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.94: QE TYR 52 + QG GLU 54 OK 94 100 95 99 1.8-4.7 2.2/2191=79, 2183/101=64, 2193/2.1=52, ~2184=30...(10) QE TYR 52 - QG GLU 354 far 17 100 18 - 3.1-7.6 Violated in 1 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.27: QD TYR 52 + QG GLU 54 OK 27 90 30 98 3.4-5.7 2.2/2190=66, 2184/101=36, ~2193=35, ~2183=33...(12) QD TYR 52 - QG GLU 354 far 5 90 5 - 4.2-7.9 Violated in 19 structures by 0.88 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 6 assignments used, quality = 0.87: H GLU 54 + QG GLU 54 OK 87 96 95 96 1.7-3.8 1344=82, 3.0/101=66, 721/6.2=21, 59/2190=9 H ALA 55 - QG GLU 54 far 9 71 13 - 2.0-4.6 H GLU 54 - QG GLU 354 far 2 96 3 - 3.0-8.8 H ALA 55 - QG GLU 354 far 2 71 3 - 2.8-8.4 H GLU 53 - QG GLU 54 far 0 76 0 - 4.9-6.8 H GLU 53 - QG GLU 354 far 0 76 0 - 5.0-9.0 Violated in 1 structures by 0.00 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 = 0.69: QE TYR 52 + QB GLU 54 OK 69 99 70 100 2.1-5.8 2190/2.1=90, 2183/2.5=88, ~2191=72, ~2184=50...(10) QE TYR 52 - QB GLU 354 lone 3 99 23 15 2.4-8.0 2064/6.9=9, ~2184=4, 2183/2.5=2 Violated in 10 structures by 0.14 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.98: 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 64 71 95 95 2.2-3.7 4.0=78, 2.9/2115=43, ~2117=23, 810/5.8=15...(8) H ALA 55 - QB GLU 354 far 4 71 5 - 3.6-8.9 H GLU 54 - QB GLU 354 far 2 96 3 - 2.3-9.2 H GLU 53 - QB GLU 54 far 0 76 0 - 4.9-6.5 H GLU 53 - QB GLU 354 far 0 76 0 - 5.3-10.8 Violated in 0 structures by 0.00 A. Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 5.27 A increased from 4.69 A): 2 out of 4 assignments used, quality = 0.99: QD2 LEU 62 + HA GLN 59 OK 95 100 95 100 1.4-5.6 3.1/1873=60, 3.1/1874=60, 2.1/2196=54, 4.4/2215=52...(28) QD2 LEU 62 + HA GLN 359 OK 72 100 73 100 2.7-5.8 8214=93, 8218/3.0=84, 2.1/2196=37, 8211/3.7=26...(26) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.2-8.4 HB3 ARG 44 - HA ARG 346 far 0 57 0 - 9.0-16.2 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.52 A increased from 4.02 A): 2 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HA GLN 59 OK 89 99 90 100 1.5-4.5 3.1/1873=49, 3.1/1874=48, 4.4/2215=40, 842/2.9=34...(31) QD1 LEU 62 + HA GLN 359 OK 62 99 63 100 1.5-5.7 2.1/8214=90, ~8218=44, 3.1/2198=20, 842/3.0=18...(30) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.94 A increased from 3.95 A): 2 out of 9 assignments used, quality = 0.65: QB ALA 116 + HA GLN 59 OK 51 60 93 91 1.9-4.8 2205/3.7=33, 2206/3.7=30, 856/5.5=27, 850/5.5=22...(15) QB ALA 116 + HA GLN 359 OK 30 60 50 99 1.5-6.8 1620/2.5=58, 8135/3.0=53, 2206/3.7=37, 1622/3.7=25...(23) HG3 GLN 91 - HA GLN 359 far 2 100 3 - 5.0-10.8 QG2 THR 56 - HA GLN 359 far 0 99 0 - 5.3-9.2 QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.0-7.3 HG3 GLN 91 - HA ARG 346 far 0 58 0 - 7.5-15.4 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 7.6-10.7 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 8.0-12.7 QG2 THR 56 - HA ARG 346 far 0 56 0 - 8.6-14.2 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 4.32 A increased from 3.84 A): 2 out of 10 assignments used, quality = 0.90: HB2 LEU 62 + HA GLN 59 OK 84 99 85 100 1.7-4.7 1874=72, 1.8/1873=59, 838/2.9=43, 4.0/2215=39...(19) HB2 LEU 62 + HA GLN 359 OK 36 99 38 96 3.0-5.6 3.1/8214=72, ~8218=30, 1874=27, 3.1/2196=23...(18) QB ARG 48 - HA ARG 46 poor 15 37 40 - 3.6-4.7 HB2 LEU 45 - HA ARG 46 far 1 57 3 - 4.2-5.3 QB ARG 48 - HA ARG 346 far 0 37 0 - 6.5-13.2 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 8.0-18.5 HG LEU 89 - HA GLN 59 far 0 63 0 - 8.1-13.8 HG3 ARG 123 - HA GLN 359 far 0 99 0 - 8.9-18.6 HG LEU 89 - HA GLN 359 far 0 63 0 - 9.2-12.8 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 9.2-15.4 Violated in 0 structures by 0.00 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 2.4-4.0 4.4=100 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 5.4-11.5 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.5-6.4 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 5.6-11.5 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 7.0-11.8 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 7.1-9.8 HB2 PHE 47 - HA ARG 346 far 0 36 0 - 7.5-13.8 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 7.8-11.2 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 8 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 GLN 59 - QB GLN 359 poor 20 100 20 - 2.2-5.1 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 3.8-11.0 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 4.8-8.7 QG GLN 107 - QB GLN 359 far 0 99 0 - 8.2-17.4 QB GLU 90 - QB GLN 359 far 0 68 0 - 8.7-12.9 QB GLU 90 - QB GLN 59 far 0 68 0 - 8.9-13.0 QG GLN 107 - QB GLN 59 far 0 99 0 - 9.5-15.3 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 2.1-2.5 2.5=100 QB GLN 59 - HG2 GLN 359 far 2 100 3 - 1.8-6.5 HB2 GLU 60 - HG2 GLN 359 far 2 92 3 - 2.9-9.4 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 4.0-7.7 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 4.1-12.1 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 4.1-10.1 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 4.9-15.3 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 6.4-16.4 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.4-13.4 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 6.5-13.4 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 6.8-16.9 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 7.1-15.6 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 7.6-13.8 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 8.9-16.0 QB GLN 105 - HG2 GLN 359 far 0 90 0 - 9.4-16.2 QB GLU 67 - HG2 GLN 59 far 0 97 0 - 9.9-13.4 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 2.1-2.5 2.5=100 QB GLN 59 - HG3 GLN 359 far 15 100 15 - 2.2-5.1 HB2 GLU 60 - HG3 GLN 359 far 9 92 10 - 1.9-9.7 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 3.1-10.8 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 3.6-7.4 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 4.7-10.0 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 5.2-14.6 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 6.8-15.3 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 7.0-16.8 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 7.1-14.9 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 7.1-12.4 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 7.6-14.5 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 8.8-13.4 QB GLU 67 - HG3 GLN 59 far 0 97 0 - 9.5-13.3 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 9.7-16.0 QB GLN 105 - HG3 GLN 359 far 0 90 0 - 9.8-17.1 QB GLU 67 - HG3 GLN 359 far 0 97 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 4.06 A increased from 3.42 A): 2 out of 14 assignments used, quality = 0.96: HA GLN 59 + HG3 GLN 59 OK 92 100 93 100 2.1-4.1 3.7=100 HA GLN 59 + HG3 GLN 359 OK 47 100 55 85 1.9-4.6 1316=33, 2204/1.8=16, 2.9/2219=16, 2215/880=11...(19) HA PRO 112 - HG3 GLN 359 far 2 85 3 - 2.7-12.0 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 4.9-14.0 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 5.3-11.2 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 5.4-11.1 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 6.1-12.0 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 7.2-12.4 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 7.4-16.5 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 8.2-15.5 QA GLY 127 - HG3 GLN 359 far 0 99 0 - 8.7-27.2 QA GLY 127 - HG3 GLN 59 far 0 99 0 - 9.0-26.2 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 9.6-14.1 HA GLN 105 - HG3 GLN 359 far 0 95 0 - 9.9-18.4 Violated in 4 structures by 0.02 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.79 A increased from 3.56 A): 2 out of 18 assignments used, quality = 0.88: HA GLN 59 + HG2 GLN 59 OK 85 97 88 100 2.4-3.7 3.7=100 HA GLN 59 + HG2 GLN 359 OK 20 97 28 76 2.8-6.0 2203/1.8=22, 129=15, 3.6/2224=12, 2197/2206=10...(17) HA PHE 92 - HG2 GLN 359 far 0 65 0 - 4.0-9.7 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 4.0-12.7 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 4.3-15.0 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 4.9-11.3 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 5.4-12.9 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 5.8-11.7 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 6.6-16.6 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.7-13.0 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 7.1-12.0 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 7.2-15.7 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 7.5-18.3 QA GLY 127 - HG2 GLN 359 far 0 100 0 - 7.7-26.2 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 8.8-15.6 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 8.9-14.6 HA GLN 105 - HG2 GLN 359 far 0 99 0 - 9.3-17.4 HA GLN 91 - HG2 GLN 59 far 0 100 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 5.02 A increased from 4.01 A): 2 out of 6 assignments used, quality = 0.84: QB ALA 116 + HG3 GLN 59 OK 72 85 88 98 2.0-5.4 856/3.5=51, 2206/1.8=43, 850/3.5=42, 2197/3.7=36...(10) QB ALA 116 + HG3 GLN 359 OK 42 85 50 100 1.2-7.3 1620/2.5=83, 2206/1.8=53, 8135/4.9=53, 1622=32...(24) QG2 THR 56 - HG3 GLN 359 poor 7 89 33 24 4.0-9.4 1776/2220=11, 856/3.5=6, 8.7/2219=5, 850/3.5=4 QG2 THR 56 - HG3 GLN 59 far 7 89 8 - 3.7-9.0 HG3 GLN 91 - HG3 GLN 359 far 0 95 0 - 8.2-13.1 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 8.7-15.1 Violated in 2 structures by 0.03 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 2 out of 6 assignments used, quality = 0.61: QB ALA 116 + HG2 GLN 359 OK 42 85 50 98 1.6-8.3 1620/2.5=70, 8135/835=46, 1622/1.8=40, 850/3.5=24...(21) QB ALA 116 + HG2 GLN 59 OK 34 85 45 88 1.7-5.8 856/3.5=37, 1622/1.8=35, 850/3.5=31, 8137/2.5=24...(8) QG2 THR 56 - HG2 GLN 359 far 7 89 8 - 4.1-9.6 QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 4.2-8.7 HG3 GLN 91 - HG2 GLN 359 far 0 95 0 - 8.2-13.3 HG3 GLN 91 - HG2 GLN 59 far 0 95 0 - 8.8-15.8 Violated in 7 structures by 0.27 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.94 A increased from 4.65 A): 2 out of 2 assignments used, quality = 0.74: QD1 LEU 62 + HG3 GLN 59 OK 59 68 88 99 1.7-5.3 2.1/8211=60, 4.4/880=57, 2208/1.8=41, 852/3.5=34...(16) QD1 LEU 62 + HG3 GLN 359 OK 37 68 58 94 1.2-7.1 2.1/8211=31, 2208/1.8=26, 852/3.5=25, 2196/3.7=18...(18) Violated in 1 structures by 0.04 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 = 0.74: QD1 LEU 62 + HG2 GLN 59 OK 59 68 88 99 1.4-5.2 2207/1.8=57, ~8211=53, 852/3.5=41, 2.1/2267=38...(15) QD1 LEU 62 + HG2 GLN 359 OK 37 68 58 96 1.6-8.4 2207/1.8=35, 852/3.5=30, ~8211=28, 2.1/2267=26...(17) Violated in 1 structures by 0.01 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 9 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-2.7 2.9=100 H GLN 59 + HA GLN 359 OK 24 100 30 80 1.7-5.3 833=15, 2176/5.0=11, 4.9/2203=11, 2172/5.0=8...(25) H ALA 116 - HA GLN 359 far 0 96 0 - 4.1-10.4 H ALA 116 - HA GLN 59 far 0 96 0 - 5.1-7.8 H LEU 89 - HA GLN 59 far 0 93 0 - 7.1-11.3 H LEU 68 - HA ARG 46 far 0 43 0 - 7.3-9.7 H LEU 89 - HA GLN 359 far 0 93 0 - 7.9-10.4 H GLN 101 - HA GLN 359 far 0 100 0 - 8.3-14.7 H LEU 68 - HA ARG 346 far 0 43 0 - 8.7-12.3 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 3.1-3.6 3.6=100 H GLU 60 - HA GLN 359 poor 16 99 28 60 1.4-7.2 858=13, 4.9/2203=13, 2212/2.5=10, 171/2215=9...(12) H CYS 69 - HA ARG 46 far 0 47 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 9 assignments used, quality = 0.98: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-2.9 3.2=100 H ALA 116 + QB GLN 359 OK 24 99 28 88 1.8-10.3 2.9/8137=38, 976=32, ~8135=17, ~1622=12...(19) H GLN 59 - QB GLN 359 far 17 97 18 - 1.9-5.5 H ALA 116 - QB GLN 59 far 0 99 0 - 4.3-7.7 H LEU 89 - QB GLN 59 far 0 99 0 - 6.5-11.6 H GLN 101 - QB GLN 359 far 0 100 0 - 6.8-13.6 H LEU 89 - QB GLN 359 far 0 99 0 - 7.9-10.8 H GLN 101 - QB GLN 59 far 0 100 0 - 9.0-14.2 H LEU 68 - QB GLN 359 far 0 95 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 1 out of 3 assignments used, quality = 0.86: H GLU 60 + QB GLN 59 OK 86 100 90 95 1.9-3.9 4.0=66, 4.7/837=34, 862/6.0=19, 174/2213=17...(14) H GLU 60 - QB GLN 359 poor 13 100 35 38 2.2-5.3 175/881=8, 174/2213=7, 858/2.5=7, 2224/2.5=7...(8) H GLN 105 - QB GLN 359 far 0 100 0 - 7.7-15.5 Violated in 4 structures by 0.02 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 3 out of 8 assignments used, quality = 0.97: H ALA 61 + QB GLN 59 OK 93 98 95 100 3.7-4.8 174/4.0=78, 177/881=52, 872/5.4=48, 6.5=47...(14) H ALA 61 + QB GLN 359 OK 38 98 48 81 1.0-5.5 ~1672=42, 177/881=27, 891=16, 162/3.2=14...(13) H ALA 117 + QB GLN 359 OK 24 83 35 83 1.7-11.2 1659/8137=59, 631/976=26, 1292=23, 3.6/3889=15...(7) H ALA 117 - QB GLN 59 far 14 83 18 - 3.9-8.8 H GLY 94 - QB GLN 359 far 2 100 3 - 5.1-11.4 H ARG 123 - QB GLN 59 far 0 73 0 - 7.2-15.7 H GLY 94 - QB GLN 59 far 0 100 0 - 7.6-12.2 H ARG 123 - QB GLN 359 far 0 73 0 - 8.9-16.8 Violated in 0 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.32 A increased from 5.01 A): 2 out of 6 assignments used, quality = 0.96: H LEU 62 + QB GLN 59 OK 92 100 93 100 2.6-5.1 880/2.5=88, 2215/2.5=68, 881=65, 175/4.0=61...(17) H LEU 62 + QB GLN 359 OK 47 100 55 85 2.7-5.7 881=34, 2215/2.5=24, 177/2213=17, 161/3.2=12...(16) H GLN 64 - QB GLN 359 poor 20 100 20 - 4.9-7.5 H LEU 93 - QB GLN 359 poor 12 98 30 40 3.7-11.1 1661/8137=12, 4.6/152=8, 8.1/170=8, 6.4/159=7...(8) H GLN 64 - QB GLN 59 far 2 100 3 - 5.3-7.5 H LEU 93 - QB GLN 59 far 0 98 0 - 6.4-11.0 Violated in 2 structures by 0.01 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.96: H LEU 62 + HA GLN 59 OK 95 100 95 100 2.5-3.9 877=63, 880/3.7=46, 881/2.5=44, 175/3.6=38...(20) H LEU 62 + HA GLN 359 OK 34 100 38 91 2.8-5.3 4.4/8214=47, 881/2.5=23, 877=19, 4.4/2196=16...(21) H LEU 93 - HA GLN 359 far 9 92 10 - 3.4-10.3 H LEU 45 - HA ARG 46 far 0 55 0 - 5.0-5.5 H GLN 64 - HA GLN 359 far 0 97 0 - 5.3-9.2 H GLN 64 - HA GLN 59 far 0 97 0 - 5.8-7.4 H LEU 93 - HA GLN 59 far 0 92 0 - 6.4-10.1 H GLN 64 - HA ARG 346 far 0 53 0 - 9.7-11.3 Violated in 1 structures by 0.01 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 5.50 A increased from 4.50 A): 2 out of 12 assignments used, quality = 0.79: H ALA 63 + HA GLN 59 OK 74 90 83 99 3.6-5.5 176/2215=62, 1878/1874=54, 2296/1873=53, 5.1/2196=35...(11) H ALA 63 + HA GLN 359 OK 20 90 25 90 5.1-7.4 5.1/8214=67, 5.1/2196=24, 176/2215=22, 1878/2198=22...(9) H ALA 117 - HA GLN 59 far 9 90 10 - 5.2-9.2 H ALA 117 - HA GLN 359 far 7 90 8 - 3.4-12.0 H HIS 51 - HA GLN 359 far 2 85 3 - 5.1-11.7 H GLU 90 - HA GLN 359 far 0 100 0 - 6.8-12.3 H HIS 51 - HA GLN 59 far 0 85 0 - 7.8-10.9 H THR 56 - HA GLN 359 far 0 63 0 - 8.0-12.6 H HIS 51 - HA ARG 46 far 0 43 0 - 8.4-11.2 H THR 56 - HA GLN 59 far 0 63 0 - 8.5-10.8 H GLU 90 - HA GLN 59 far 0 100 0 - 9.0-12.1 H HIS 51 - HA ARG 346 far 0 43 0 - 10.0-15.2 Violated in 0 structures by 0.00 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 HZ PHE 92 + HG3 GLN 359 OK 28 95 40 74 1.3-7.7 170/2.5=27, 116/7.0=24, 168/7.3=23, 176/1622=15...(9) HZ PHE 92 - HG3 GLN 59 far 17 95 18 - 1.6-8.2 QD PHE 92 - HG3 GLN 59 far 17 95 18 - 2.8-8.4 QD PHE 92 - HG3 GLN 359 poor 15 95 25 62 3.3-6.7 147/8211=16, 186/880=14, 152/2.5=13, 164/4.9=9...(11) HE22 GLN 59 - HG3 GLN 359 far 7 98 8 - 1.3-7.8 HE22 GLN 107 - HG3 GLN 359 far 0 100 0 - 9.0-19.7 H PHE 50 - HG3 GLN 359 far 0 97 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 1 out of 12 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.2-3.8 3.5=100 HE21 GLN 59 - HG3 GLN 359 far 14 95 15 - 2.5-8.2 HE21 GLN 101 - HG3 GLN 359 far 0 97 0 - 4.5-16.0 H GLY 57 - HG3 GLN 359 far 0 92 0 - 4.6-12.0 H ALA 95 - HG3 GLN 359 far 0 89 0 - 4.8-11.9 H GLY 57 - HG3 GLN 59 far 0 92 0 - 4.8-9.7 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 4.8-12.7 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 5.8-11.1 H ALA 95 - HG3 GLN 59 far 0 89 0 - 6.9-12.8 HE21 GLN 101 - HG3 GLN 59 far 0 97 0 - 8.0-15.6 H LEU 122 - HG3 GLN 359 far 0 93 0 - 8.3-18.3 H LEU 122 - HG3 GLN 59 far 0 93 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 4.19 A increased from 3.72 A): 3 out of 9 assignments used, quality = 0.86: H GLN 59 + HG3 GLN 59 OK 72 78 93 99 2.0-4.2 835/1.8=73, 837/2.5=70, 4.9=62, 165/3.5=25...(12) H GLN 59 + HG3 GLN 359 OK 34 78 58 77 1.3-6.8 2.9/2203=21, 2223/1.8=14, 165/3.5=11, 4.7/2220=9...(17) H ALA 116 + HG3 GLN 359 OK 23 99 25 93 1.8-11.2 ~1620=39, 976/2.5=28, 2.9/1622=27, ~8137=26...(19) H ALA 116 - HG3 GLN 59 far 0 99 0 - 4.6-9.1 H LEU 89 - HG3 GLN 59 far 0 100 0 - 6.4-11.9 H LEU 89 - HG3 GLN 359 far 0 100 0 - 7.2-12.5 H GLN 101 - HG3 GLN 359 far 0 92 0 - 7.8-16.0 H GLN 101 - HG3 GLN 59 far 0 92 0 - 8.6-16.3 H GLY 127 - HG3 GLN 359 far 0 78 0 - 9.2-29.3 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 2 out of 3 assignments used, quality = 0.86: H GLU 60 + HG3 GLN 59 OK 80 87 93 100 1.6-5.3 4.9=100 H GLU 60 + HG3 GLN 359 OK 31 87 50 71 1.5-7.4 3.6/2203=26, ~868=22, 4.7/2219=17, ~845=16...(9) H GLN 105 - HG3 GLN 359 far 0 85 0 - 9.0-17.7 Violated in 1 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 2.2-3.9 3.5=100 HZ PHE 92 + HG2 GLN 359 OK 26 95 38 73 0.9-7.4 170/2.5=26, 116/7.0=23, 168/7.3=21, 176/2206=21...(8) HZ PHE 92 - HG2 GLN 59 poor 19 95 20 - 2.2-8.8 QD PHE 92 - HG2 GLN 359 poor 11 95 23 51 3.0-6.9 152/2.5=13, 164/835=10, ~159=9, 147/2267=8...(10) HE22 GLN 59 - HG2 GLN 359 far 7 98 8 - 2.8-9.2 QD PHE 92 - HG2 GLN 59 far 7 95 8 - 3.2-9.3 H PHE 50 - HG2 GLN 359 far 0 97 0 - 8.6-16.5 HE22 GLN 107 - HG2 GLN 359 far 0 100 0 - 9.0-19.4 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 12 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.2-3.7 3.5=100 HE21 GLN 59 - HG2 GLN 359 far 9 95 10 - 2.9-8.4 H GLY 57 - HG2 GLN 359 far 0 92 0 - 4.1-12.1 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 4.8-15.1 H GLY 57 - HG2 GLN 59 far 0 92 0 - 5.0-9.3 H ALA 95 - HG2 GLN 359 far 0 89 0 - 5.2-11.7 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 6.1-10.9 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 6.4-12.9 H ALA 95 - HG2 GLN 59 far 0 89 0 - 7.6-14.0 H LEU 122 - HG2 GLN 359 far 0 93 0 - 8.2-17.2 HE21 GLN 101 - HG2 GLN 59 far 0 97 0 - 8.3-15.6 H LEU 122 - HG2 GLN 59 far 0 93 0 - 8.6-17.5 Violated in 4 structures by 0.01 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.51 A increased from 3.80 A): 3 out of 9 assignments used, quality = 0.72: H GLN 59 + HG2 GLN 59 OK 54 63 88 99 1.7-3.9 4.9=77, 837/2.5=60, 2219/1.8=47, 4.7/2224=34...(11) H ALA 116 + HG2 GLN 359 OK 23 96 25 97 1.6-12.3 ~1620=46, 2.9/2206=40, ~8137=31, ~1622=29...(21) H GLN 59 + HG2 GLN 359 OK 20 63 40 82 1.5-6.7 2219/1.8=22, ~2203=17, ~1316=16, 2.9/2204=15...(17) H ALA 116 - HG2 GLN 59 far 12 96 13 - 3.6-9.7 H LEU 89 - HG2 GLN 59 far 0 97 0 - 6.7-12.6 H GLN 101 - HG2 GLN 359 far 0 81 0 - 7.6-14.7 H LEU 89 - HG2 GLN 359 far 0 97 0 - 8.8-13.2 H GLN 101 - HG2 GLN 59 far 0 81 0 - 9.0-17.1 H GLY 127 - HG2 GLN 359 far 0 63 0 - 9.1-29.2 Violated in 0 structures by 0.00 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.40: H GLU 60 + HG2 GLN 59 OK 40 73 58 95 2.1-5.5 4.9=69, 4.7/835=45, 2212/2.5=37, 2250/7.2=21...(9) H GLU 60 - HG2 GLN 359 poor 16 73 45 49 1.6-7.1 ~868=14, 3.6/2204=12, ~845=10, 4.7/2223=9...(8) H LEU 65 - HG2 GLN 59 far 0 68 0 - 7.3-9.7 H GLN 105 - HG2 GLN 359 far 0 71 0 - 8.3-16.6 H LEU 65 - HG2 GLN 359 far 0 68 0 - 8.3-10.3 Violated in 4 structures by 0.13 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 63 - HA GLU 60 lone 0 97 28 0 2.1-5.1 QB ALA 63 - HA GLU 360 far 0 97 0 - 4.2-7.7 QB ALA 63 - HA GLU 367 far 0 86 0 - 5.7-8.0 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.5-8.4 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.7-9.2 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 8.1-13.8 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.6-11.9 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.2-12.6 QG ARG 74 - HA GLU 367 far 0 54 0 - 9.2-12.7 Violated in 16 structures by 0.53 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 2 out of 18 assignments used, quality = 0.92: HA GLU 60 + HG3 GLU 60 OK 88 98 90 100 2.7-3.9 3.7=100 HA THR 56 + HG3 GLU 60 OK 28 81 35 99 2.3-6.4 3.2/2229=61, 3.0/2105=48, ~2231=38, 3.6/824=34...(13) HA THR 56 - HG3 GLU 360 far 8 81 10 - 3.4-11.4 HA2 GLY 57 - HG3 GLU 60 far 6 73 8 - 2.3-7.0 HA GLU 60 - HG3 GLU 360 far 2 98 3 - 4.0-8.5 HA2 GLY 57 - HG3 GLU 360 far 2 73 3 - 3.1-10.7 HA GLU 53 - QG GLU 399 far 0 90 0 - 5.0-12.2 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 5.4-10.1 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 5.7-8.9 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 5.7-9.7 HA ALA 117 - HG3 GLU 360 far 0 98 0 - 5.9-17.8 HA GLU 53 - QG GLU 99 far 0 90 0 - 6.6-12.9 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 7.0-13.2 HA ALA 117 - QG GLU 399 far 0 86 0 - 7.2-18.4 HA THR 56 - QG GLU 399 far 0 67 0 - 7.4-13.0 HA THR 56 - QG GLU 99 far 0 67 0 - 8.4-14.1 HA ALA 117 - QG GLU 99 far 0 86 0 - 9.6-12.1 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 1 out of 10 assignments used, quality = 0.87: HA GLU 60 + HG2 GLU 60 OK 87 100 88 99 2.1-3.5 135=91, 3.0/2245=32, 136/3.0=31, 3.0/298=28...(12) HA GLU 60 - HG2 GLU 360 far 5 100 5 - 2.8-8.4 HA2 GLY 57 - HG2 GLU 60 far 4 87 5 - 1.6-7.8 HA THR 56 - HG2 GLU 60 far 0 65 0 - 3.8-7.4 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 4.2-11.1 HA THR 56 - HG2 GLU 360 far 0 65 0 - 4.2-11.7 HA ALA 117 - HG2 GLU 360 far 0 92 0 - 4.5-17.7 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 7.0-10.5 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 7.1-10.3 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 8.6-16.2 Violated in 4 structures by 0.04 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 THR 56 - HB3 GLU 60 poor 13 65 20 - 1.9-7.5 HA GLU 60 - HB3 GLU 360 far 5 100 5 - 2.2-6.3 HA2 GLY 57 - HB3 GLU 360 far 4 87 5 - 3.1-8.4 HA THR 56 - HB3 GLU 360 far 2 65 3 - 3.2-9.6 HA2 GLY 57 - HB3 GLU 60 far 0 87 0 - 3.4-6.8 HA GLU 67 - HB2 GLU 81 far 0 88 0 - 3.5-12.5 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 6.3-9.3 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 6.3-9.1 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 6.5-15.4 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 8.9-14.9 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 1.6-3.4 1765=79, 2231/1.8=73, 1767/3.0=61, 2236/3.0=57...(13) QG2 THR 56 - HG3 GLU 360 far 12 97 13 - 1.8-10.7 HG3 GLN 91 - HG3 GLU 360 far 0 93 0 - 6.4-12.6 QG2 THR 56 - QG GLU 399 far 0 85 0 - 7.0-10.7 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 7.4-12.9 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.6-10.3 QG2 THR 56 - QG GLU 99 far 0 85 0 - 8.0-11.7 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.37 A increased from 3.68 A): 1 out of 8 assignments used, quality = 0.80: HG12 ILE 100 + QG GLU 99 OK 80 90 90 99 2.0-4.8 237/243=68, 3477=49, ~3474=42, 3.2/1613=41...(12) HB3 LEU 122 - QG GLU 99 far 2 83 3 - 3.5-9.1 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 7.1-10.6 HB3 LEU 122 - QG GLU 399 far 0 83 0 - 8.1-15.8 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 8.2-15.0 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 8.2-13.1 QG ARG 66 - HG3 GLU 360 far 0 97 0 - 9.0-15.8 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 9.8-12.9 Violated in 4 structures by 0.05 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 6 assignments used, quality = 0.92: QG2 THR 56 + HG2 GLU 60 OK 92 97 95 99 1.8-4.1 1765/1.8=77, 1767/3.0=63, 2236/3.0=58, ~2105=38...(11) QG2 THR 56 - HG2 GLU 360 far 7 97 8 - 1.9-10.2 HG3 GLN 91 - HG2 GLU 360 far 0 93 0 - 5.6-12.3 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 5.7-12.6 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 6.7-8.9 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 8.3-14.5 Violated in 1 structures by 0.01 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 4 assignments used, quality = 0.00: HG12 ILE 100 + HG2 GLU 360 far 0 100 0 - 8.4-13.4 QG ARG 66 + HG2 GLU 360 far 0 97 0 - 8.5-14.8 QG ARG 66 + HG2 GLU 60 far 0 97 0 - 8.5-12.0 HG12 ILE 100 + HG2 GLU 60 far 0 100 0 - 9.0-15.5 Violated in 20 structures by 5.18 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 8 assignments used, quality = 0.95: QG2 THR 56 + HB3 GLU 60 OK 95 97 98 100 1.4-3.8 1767=96, 2236/1.8=74, 1765/3.0=58, 2231/3.0=57...(14) QG2 THR 56 - HB3 GLU 360 far 10 97 10 - 2.2-8.5 HB3 LEU 62 - HB3 GLU 360 far 0 81 0 - 5.9-10.7 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 6.5-9.2 HG3 GLN 91 - HB3 GLU 360 far 0 93 0 - 7.7-12.3 HG3 GLN 91 - HB3 GLU 60 far 0 93 0 - 8.4-13.1 Violated in 1 structures by 0.04 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: QG ARG 66 + HB2 GLU 81 far 2 85 3 - 3.5-9.8 QB ALA 63 + HB3 GLU 360 far 0 68 0 - 3.9-8.0 QB ALA 63 + HB3 GLU 60 far 0 68 0 - 4.0-6.7 QG ARG 74 + HB2 GLU 81 far 0 92 0 - 4.2-6.8 QG ARG 74 + HB2 GLU 381 far 0 92 0 - 5.5-15.6 QG ARG 66 + HB2 GLU 381 far 0 85 0 - 7.0-13.4 QB ALA 63 + HB2 GLU 81 far 0 63 0 - 7.6-13.0 QB ALA 63 + HB2 GLU 381 far 0 63 0 - 8.4-16.5 HG12 ILE 100 + HB3 GLU 360 far 0 100 0 - 8.7-12.8 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 9.5-11.5 HG12 ILE 100 + HB3 GLU 60 far 0 100 0 - 9.6-14.2 QG ARG 66 + HB3 GLU 360 far 0 90 0 - 10.0-14.3 Violated in 20 structures by 1.19 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 0 out of 18 assignments used, quality = 0.00: QG ARG 66 + QB GLU 67 poor 17 86 20 - 2.6-4.8 QB ALA 63 + HB3 GLN 364 far 5 31 18 - 1.8-6.5 QB ALA 63 + HB3 GLN 64 far 0 31 0 - 3.8-5.4 QB ALA 63 + HB2 GLU 360 far 0 68 0 - 3.9-8.6 QB ALA 63 + HB2 GLU 60 far 0 68 0 - 4.4-7.1 QB ALA 63 + QB GLU 367 far 0 64 0 - 4.6-6.2 QB ALA 63 + QB GLU 67 far 0 64 0 - 5.0-6.7 QG ARG 66 + QB GLU 367 far 0 86 0 - 5.0-7.5 QG ARG 66 + HB3 GLN 64 far 0 45 0 - 5.6-7.7 QG ARG 66 + HB3 GLN 364 far 0 45 0 - 6.8-10.8 QG ARG 74 + QB GLU 67 far 0 93 0 - 7.5-10.0 QG ARG 74 + QB GLU 367 far 0 93 0 - 7.8-12.9 HG12 ILE 100 + HB2 GLU 360 far 0 100 0 - 7.9-12.8 QG ARG 66 + HB2 GLU 60 far 0 90 0 - 8.9-12.0 HG12 ILE 100 + HB2 GLU 60 far 0 100 0 - 8.9-13.7 QG ARG 66 + HB2 GLU 360 far 0 90 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 20 assignments used, quality = 0.95: QG2 THR 56 + HB2 GLU 60 OK 95 97 98 100 1.7-3.7 1767/1.8=81, 1765/3.0=59, 2231/3.0=58, 1776/2250=39...(13) QG2 THR 56 - HB2 GLU 360 far 12 97 13 - 2.8-9.1 HG3 GLN 91 - HB3 GLN 364 far 2 48 5 - 3.4-8.7 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.1-9.7 QG2 THR 56 - HB3 GLN 364 far 0 52 0 - 5.3-12.2 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 5.8-9.3 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 6.1-10.4 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 6.1-9.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.5-11.4 HB3 LEU 62 - HB3 GLN 364 far 0 39 0 - 6.7-12.9 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 6.8-11.3 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 6.9-12.0 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 7.8-12.0 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.0-9.5 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 8.1-10.4 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.5-10.9 QG2 THR 56 - QB GLU 367 far 0 94 0 - 8.9-13.7 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 9.5-14.3 Violated in 1 structures by 0.01 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 5.30 A increased from 4.71 A): 1 out of 8 assignments used, quality = 0.87: HE22 GLN 64 + HG3 GLU 60 OK 87 100 88 100 2.3-5.4 1.7/914=93, 923=81, ~2242=79, 925/3.0=65...(8) HE22 GLN 64 - HG3 GLU 360 far 5 100 5 - 4.0-13.9 H PHE 50 - HG3 GLU 360 far 5 65 8 - 4.3-9.8 H PHE 50 - HG3 GLU 60 far 0 65 0 - 7.2-12.3 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 7.9-12.6 HZ PHE 92 - QG GLU 399 far 0 60 0 - 8.4-14.2 HZ PHE 92 - HG3 GLU 360 far 0 73 0 - 8.7-11.2 HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.1-11.0 Violated in 4 structures by 0.07 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.97 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.90: HE21 GLN 64 + HG3 GLU 60 OK 90 100 90 100 2.3-5.3 914=93, 2242/1.8=93, 1.7/923=79, 916/3.0=65...(9) HE21 GLN 64 - HG3 GLU 360 far 5 100 5 - 3.0-13.6 H LEU 122 - QG GLU 99 far 0 86 0 - 6.1-9.9 H LEU 122 - QG GLU 399 far 0 86 0 - 7.6-16.4 H LEU 122 - HG3 GLU 360 far 0 98 0 - 8.9-20.7 Violated in 4 structures by 0.07 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.83 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 3.1-4.7 2251/3.0=87, 5.1=84, 2245/1.8=81, 2250/3.0=80...(15) H GLU 60 - HG3 GLU 360 far 7 100 8 - 3.1-7.8 H GLN 105 - QG GLU 99 far 0 89 0 - 8.5-10.1 H GLU 60 - QG GLU 399 far 0 90 0 - 8.8-12.2 H GLU 60 - QG GLU 99 far 0 90 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 5 assignments used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 5.3-9.3 H ARG 123 + QG GLU 399 far 0 75 0 - 6.4-16.1 H ARG 123 + HG3 GLU 360 far 0 89 0 - 8.2-20.9 H LEU 118 + HG3 GLU 360 far 0 96 0 - 8.6-18.8 H LEU 118 + QG GLU 399 far 0 83 0 - 8.9-17.4 Violated in 20 structures by 2.16 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 = 0.23: H ALA 102 + QG GLU 99 OK 23 69 35 96 4.7-6.2 3437/6.0=47, 467/6.9=42, 7.6/243=36, 3533/8.4=27...(10) H LEU 62 - HG3 GLU 360 far 7 87 8 - 4.3-10.6 H LEU 62 - HG3 GLU 60 far 2 87 3 - 5.2-8.0 H GLN 64 - HG3 GLU 360 far 2 65 3 - 5.3-11.7 H GLN 64 - HG3 GLU 60 far 0 65 0 - 5.7-8.0 H ALA 102 - QG GLU 399 far 0 69 0 - 9.2-14.5 Violated in 17 structures by 0.31 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.30 A increased from 4.05 A): 1 out of 4 assignments used, quality = 0.87: HE21 GLN 64 + HG2 GLU 60 OK 87 100 88 100 1.7-4.5 914/1.8=92, ~923=63, 916/3.0=49, ~2237=42...(10) HE21 GLN 64 - HG2 GLU 360 far 5 100 5 - 3.5-13.0 H LEU 122 - HG2 GLU 360 far 0 98 0 - 9.1-20.7 H PHE 47 - HG2 GLU 360 far 0 100 0 - 9.6-13.7 Violated in 4 structures by 0.08 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 4 assignments used, quality = 0.00: H LEU 118 + HG2 GLU 360 far 0 96 0 - 7.1-18.6 H ARG 123 + HG2 GLU 360 far 0 89 0 - 8.3-21.1 H GLU 114 + HG2 GLU 360 far 0 99 0 - 9.5-19.6 H ARG 123 + HG2 GLU 60 far 0 89 0 - 9.6-20.9 Violated in 20 structures by 7.27 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 0 out of 4 assignments used, quality = 0.00: H LEU 62 - HG2 GLU 60 far 13 87 15 - 4.6-6.9 H GLN 64 - HG2 GLU 60 poor 12 65 43 45 4.3-7.0 6.8/2242=37, 3664/6.7=11 H LEU 62 - HG2 GLU 360 far 9 87 10 - 3.6-9.8 H GLN 64 - HG2 GLU 360 far 0 65 0 - 5.5-11.3 Violated in 4 structures by 0.07 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.72 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 3.0/2227=88, 2250/3.0=87, 2251/3.0=86, 5.1=78...(14) H GLU 60 - HG2 GLU 360 far 10 97 10 - 2.1-7.7 Violated in 0 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 4 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-2.7 3.0=100 H CYS 69 + HA GLU 67 OK 31 89 43 82 3.1-6.1 959/3.6=48, 199/3.0=28, 8158/5.4=17, 6.8=14...(8) H GLU 60 - HA GLU 360 far 7 100 8 - 3.1-7.7 H CYS 69 - HA GLU 367 far 4 89 5 - 2.9-7.2 Violated in 0 structures by 0.00 A. Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 0 out of 12 assignments used, quality = 0.00: H LEU 62 + HA GLU 60 far 17 99 18 - 3.6-5.6 H LEU 62 + HA GLU 360 far 12 99 13 - 1.7-8.0 H GLN 64 + HA GLU 60 far 5 100 5 - 4.2-6.0 H GLN 64 + HA GLU 360 far 0 100 0 - 5.0-9.2 H LEU 45 + HA GLU 367 far 0 76 0 - 5.3-9.6 H GLN 64 + HA GLU 67 far 0 91 0 - 6.5-8.0 HE1 HIS 51 + HA GLU 360 far 0 57 0 - 7.5-13.4 H LEU 93 + HA GLU 360 far 0 99 0 - 8.0-11.1 H GLN 64 + HA GLU 367 far 0 91 0 - 8.0-11.7 H LEU 45 + HA GLU 67 far 0 76 0 - 8.3-12.0 HE1 HIS 51 + HA GLU 60 far 0 57 0 - 9.1-14.1 H LEU 62 + HA GLU 67 far 0 88 0 - 10.0-11.2 Violated in 13 structures by 0.22 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.3-3.6 3.6=100 H ALA 61 - HA GLU 360 far 15 85 18 - 1.3-6.1 H ALA 117 - HA GLU 360 far 2 97 3 - 3.8-16.4 H GLY 94 - HA GLU 360 far 0 100 0 - 7.9-12.1 H GLU 90 - HA GLU 367 far 0 64 0 - 8.8-11.4 H ALA 117 - HA GLU 60 far 0 97 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 4.27 A increased from 3.79 A): 1 out of 10 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.1-4.2 4.1=100 H ALA 61 - HB2 GLU 360 far 9 71 13 - 1.9-7.3 H ALA 61 - HB3 GLN 64 far 0 33 0 - 5.2-7.3 H ALA 61 - HB3 GLN 364 far 0 33 0 - 6.1-10.3 H ARG 123 - HB2 GLU 360 far 0 97 0 - 8.0-19.5 H LEU 118 - HB2 GLU 360 far 0 85 0 - 8.0-17.0 H ALA 61 - QB GLU 67 far 0 66 0 - 8.5-9.6 H ARG 123 - HB2 GLU 60 far 0 97 0 - 9.5-19.1 H GLU 114 - HB2 GLU 360 far 0 92 0 - 9.6-18.0 H ALA 61 - QB GLU 367 far 0 66 0 - 10.0-12.7 Violated in 2 structures by 0.01 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 1 out of 10 assignments used, quality = 0.76: H GLU 60 + HB2 GLU 60 OK 76 89 88 98 2.1-2.9 2251/1.8=62, 861=60, 174/4.1=31, 3.0/136=29...(13) H CYS 69 - QB GLU 367 poor 19 96 20 - 1.8-7.9 H GLU 60 - HB2 GLU 360 far 2 89 3 - 3.3-6.8 H CYS 69 - QB GLU 67 far 0 96 0 - 3.7-5.4 H GLU 60 - HB3 GLN 64 far 0 44 0 - 6.5-9.5 H CYS 69 - HB3 GLN 364 far 0 54 0 - 6.8-11.2 H CYS 69 - HB3 GLN 64 far 0 54 0 - 6.9-9.6 H GLU 60 - HB3 GLN 364 far 0 44 0 - 8.8-10.7 H GLY 39 - QB GLU 367 far 0 84 0 - 9.6-14.1 H GLY 39 - QB GLU 67 far 0 84 0 - 9.9-14.0 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 = 0.95: H GLU 60 + HB3 GLU 60 OK 95 97 98 100 2.3-3.4 862=88, 2250/1.8=76, 172/2252=39, 2245/3.0=33...(15) H GLU 60 - HB3 GLU 360 far 0 97 0 - 3.9-5.3 H CYS 69 - HB2 GLU 81 far 0 97 0 - 7.1-14.0 Violated in 5 structures by 0.02 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 1 out of 5 assignments used, quality = 0.50: H ALA 61 + HB3 GLU 60 OK 50 71 78 91 1.9-3.2 4.1=67, 172/2251=45, 891/1.8=26, 890/3.0=17...(7) H ALA 61 - HB3 GLU 360 far 7 71 10 - 2.3-7.7 H LEU 118 - HB3 GLU 360 far 0 85 0 - 8.8-16.9 H ARG 123 - HB3 GLU 360 far 0 97 0 - 9.5-20.6 H GLU 114 - HB2 GLU 381 far 0 86 0 - 9.7-20.1 Violated in 12 structures by 0.25 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 8 assignments used, quality = 0.00: H TYR 52 - HB2 GLU 360 poor 9 73 38 32 1.8-6.6 794/1.8=24, 4.3/2048=11 H GLN 71 - QB GLU 67 far 2 91 3 - 4.4-6.8 H GLN 71 - QB GLU 367 far 0 91 0 - 4.7-10.0 H TYR 52 - HB2 GLU 60 far 0 73 0 - 4.7-9.2 H TYR 52 - HB3 GLN 364 far 0 34 0 - 5.7-10.9 H ARG 74 - QB GLU 367 far 0 53 0 - 6.6-12.7 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.6-11.4 H ARG 74 - QB GLU 67 far 0 53 0 - 8.8-11.3 Violated in 19 structures by 1.13 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 9 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.2-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 93 100 100 93 2.5-3.3 909/2330=45, 2351/2349=40, 201/207=35, 907/2329=34...(8) H GLN 64 - HA ALA 361 far 2 100 3 - 3.3-6.3 H LEU 62 - HA ALA 361 far 0 99 0 - 4.2-6.7 H LEU 93 - HA ALA 361 far 0 99 0 - 6.8-9.0 H LEU 93 - HA ALA 61 far 0 99 0 - 8.0-10.7 H LEU 93 - HA ARG 108 far 0 73 0 - 8.6-12.4 H LEU 93 - HA ARG 408 far 0 73 0 - 9.3-16.7 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 0 out of 6 assignments used, quality = 0.00: H GLU 60 + HA ALA 61 far 0 97 0 - 4.8-5.8 H GLU 60 + HA ALA 361 far 0 97 0 - 5.5-6.9 H GLN 105 + HA ARG 108 far 0 69 0 - 5.5-8.3 H GLN 105 + HA GLN 107 far 0 91 0 - 6.7-7.4 H CYS 69 + HA ALA 61 far 0 100 0 - 8.7-10.3 H CYS 69 + HA ALA 361 far 0 100 0 - 9.5-12.8 Violated in 19 structures by 0.28 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.93: QE PHE 50 + HA ALA 61 OK 93 96 98 100 1.3-3.7 71=96, 266/2.1=83, ~277=47, ~1666=42...(10) QE PHE 50 - HA ALA 361 far 12 96 13 - 1.3-7.1 Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: QE PHE 47 + HA ALA 361 far 1 57 3 - 3.6-6.7 QE PHE 47 + HA ALA 61 far 0 57 0 - 4.9-7.9 H GLU 67 + HA ALA 61 far 0 97 0 - 6.2-7.4 H GLU 67 + HA ALA 361 far 0 97 0 - 7.9-11.4 Violated in 20 structures by 2.63 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 45 100 48 94 1.0-3.6 2269=31, 2.1/2263=17, 2272/2.1=14, 3.1/2264=11...(39) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.77 A increased from 3.55 A): 2 out of 4 assignments used, quality = 0.89: QD1 LEU 65 + QD2 LEU 62 OK 76 90 85 99 1.5-5.0 2361=52, 2.1/2374=34, 8289/8215=33, 2368/3.9=26...(34) QD1 LEU 65 + QD2 LEU 362 OK 55 90 63 97 1.3-3.9 2361=37, 2.1/2374=35, 8289/147=19, 2368/4.0=13...(34) QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 4.0-9.4 QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 4.1-8.5 Violated in 3 structures by 0.09 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.58 A increased from 3.19 A): 2 out of 16 assignments used, quality = 0.94: QG1 VAL 88 + QD2 LEU 62 OK 88 100 90 97 1.6-3.9 8202/3.9=46, 886/4.4=27, 2270/2.1=27, 3777/8268=26...(26) QG1 VAL 88 + QD2 LEU 362 OK 54 100 55 99 1.4-2.7 2.1/3148=63, 2270/2.1=34, 4.0/1124=27, 3796/8266=21...(29) QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 4.6-7.2 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 4.7-10.2 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 4.8-11.2 QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 5.3-7.4 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 5.6-9.0 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 5.8-11.9 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 6.3-10.2 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 6.6-10.3 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 6.9-11.0 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 7.0-10.6 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 7.3-10.3 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.6-10.6 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 8.2-12.5 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 8.9-12.0 Violated in 3 structures by 0.02 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 47 100 50 93 1.1-5.3 2278=25, 2.1/2269=21, 2272/2.1=17, 3.0/2284=14...(32) QB ALA 115 - QD2 LEU 362 far 0 97 0 - 3.2-7.5 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.3-7.2 HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 4.5-8.7 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 5.7-10.7 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.86: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.2 3.1=100 HB3 LEU 62 + QD2 LEU 362 OK 35 78 48 94 1.3-4.6 1.8/780=20, 2284=17, 3.0/2278=17, 3.1/2269=17...(33) HG3 GLN 91 - QD2 LEU 362 far 9 95 10 - 3.0-8.1 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 4.2-8.2 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.3-8.9 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 6.1-10.6 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 4.13 A increased from 3.47 A): 4 out of 11 assignments used, quality = 0.98: HB3 PRO 112 + QD2 LEU 62 OK 80 95 85 100 1.7-4.1 1.8/3752=48, 3751=45, 2.3/3747=40, 3791/2.1=30...(23) HB3 PRO 112 + QD2 LEU 362 OK 61 95 65 100 1.8-4.3 8266=79, 2.3/8268=71, 1.8/8264=71, 8267/2.1=54...(27) QB ALA 61 + QD2 LEU 62 OK 52 100 53 100 2.3-4.8 8145/8215=69, 8146/8216=63, 882/4.4=42, 1672/8218=40...(27) QB ALA 61 + QD2 LEU 362 OK 37 100 38 99 2.9-6.1 1600/3.1=50, 8145/147=27, 2282/2.1=25, 2274/2.1=25...(30) HB3 GLU 113 - QD2 LEU 362 far 6 76 8 - 3.2-8.7 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 4.6-7.8 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 4.7-11.6 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 5.5-10.8 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 5.7-11.0 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.0-10.1 HB3 ARG 103 - QD2 LEU 362 far 0 81 0 - 8.8-15.6 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 4.03 A increased from 3.58 A): 4 out of 21 assignments used, quality = 0.97: HB2 PRO 112 + QD2 LEU 62 OK 82 100 83 100 1.7-4.2 3752=60, 2.3/3747=38, 1.8/3751=37, 3792/2.1=37...(24) HB2 PRO 112 + QD2 LEU 362 OK 60 100 60 100 1.7-4.7 8264=88, 1.8/8266=72, 2.3/8268=69, 8265/2.1=68...(27) QB GLN 59 + QD2 LEU 362 OK 32 97 38 88 1.8-7.0 2.5/8211=22, 2.5/2195=18, 2.5/2267=15, ~2196=15...(23) QB GLN 59 + QD2 LEU 62 OK 29 97 30 99 1.6-6.0 2.5/8211=42, 3.9/853=35, 881/4.4=25, 2.5/2195=23...(27) QB GLU 114 - QD2 LEU 362 far 2 93 3 - 4.1-9.8 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 4.5-8.5 HB3 PRO 58 - QD2 LEU 362 far 0 71 0 - 4.6-8.4 HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 5.0-7.7 HB2 GLU 60 - QD2 LEU 362 far 0 68 0 - 5.1-10.5 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 5.6-10.9 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.9-10.4 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.0-9.3 HB2 LEU 118 - QD2 LEU 362 far 0 81 0 - 6.3-12.2 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 7.0-8.8 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.0-8.8 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 7.0-9.2 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 8.1-10.6 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 8.3-13.6 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 9.0-11.8 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.4-14.4 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 2 out of 10 assignments used, quality = 0.42: HG2 GLN 59 + QD2 LEU 62 OK 27 99 30 92 1.9-7.0 3.5/853=52, 2208/2.1=35, ~2207=32, 3.7/2195=28...(11) QB GLU 90 + QD2 LEU 362 OK 20 76 30 89 3.3-6.5 1157/2312=32, 7.6/3148=23, 3.3/2311=20, 6.0/2314=18...(14) HG2 GLU 113 - QD2 LEU 62 poor 20 60 33 - 3.1-6.8 HG2 GLN 59 - QD2 LEU 362 poor 19 99 28 69 3.5-8.2 2208/2.1=22, 3.7/2195=21, ~2207=20, 2.5/8210=14...(9) HG2 GLU 113 - QD2 LEU 362 poor 15 60 25 - 2.7-7.1 HG3 GLN 64 - QD2 LEU 62 far 2 96 3 - 4.6-8.8 HG3 GLN 64 - QD2 LEU 362 far 0 96 0 - 5.1-11.3 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 5.2-8.5 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 6.7-10.4 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.5-9.9 Violated in 20 structures by 2.32 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 4.39 A increased from 3.90 A): 4 out of 6 assignments used, quality = 0.93: HB3 PHE 92 + QD2 LEU 62 OK 53 65 85 96 1.3-6.5 2.4/147=35, 1.8/3238=35, 3237=24, 4.0/2317=23...(20) HB2 PHE 92 + QD2 LEU 362 OK 48 73 68 98 1.6-4.2 1.8/8212=36, 2.4/147=33, 444/1173=27, 4.0/2317=25...(27) HB2 PHE 92 + QD2 LEU 62 OK 48 73 68 97 1.6-5.1 1.8/8212=44, 2.4/147=35, 3238=28, 2277/2.1=24...(22) HB3 PHE 92 + QD2 LEU 362 OK 44 65 70 97 1.4-3.4 2.4/147=33, 1.8/3238=29, 4.0/2317=25, 4.7/1173=24...(23) HD2 ARG 66 - QD2 LEU 62 far 14 97 15 - 2.8-6.4 HD2 ARG 66 - QD2 LEU 362 far 14 97 15 - 3.6-6.8 Violated in 1 structures by 0.02 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 2 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 45 100 48 95 1.0-3.6 2260=31, 2263/2.1=17, 2.1/2272=14, 3752/8265=12...(37) 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 = 0.62: QG1 VAL 88 + QD1 LEU 362 OK 42 100 45 94 2.6-4.7 ~3148=43, 2262/2.1=29, 3796/8267=23, 3794/8265=21...(19) QG1 VAL 88 + QD1 LEU 62 OK 33 100 35 96 3.2-5.1 8202/3.9=52, 2262/2.1=46, 886/4.4=31, 2288/2.1=21...(17) QD1 LEU 118 - QD1 LEU 362 far 3 63 5 - 3.9-10.2 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 4.3-10.1 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 4.5-10.8 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 5.5-9.4 HB3 LEU 96 - QD1 LEU 362 far 0 90 0 - 5.6-11.5 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 5.8-9.5 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 6.1-9.2 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 6.5-10.3 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 6.9-10.9 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 7.8-10.9 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.0-12.3 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 8.0-11.8 Violated in 19 structures by 0.93 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.84: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 1.9-3.1 3.1=100 HB3 LEU 62 + QD1 LEU 362 OK 28 78 38 94 2.0-4.9 2264/2.1=20, 1.8/2273=18, 3.1/2269=17, 3.0/2279=16...(31) HG3 GLN 91 - QD1 LEU 362 far 0 95 0 - 4.0-9.2 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 5.9-10.2 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 6.4-9.5 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 6.5-8.7 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 3 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 55 100 58 96 1.1-4.0 2.1/2269=24, 2278/2.1=24, 2279=22, 3.0/2273=15...(31) QB ALA 115 + QD1 LEU 362 OK 26 97 33 84 1.4-6.9 1678/2.1=40, 2.9/8310=36, 4.6/8301=11, 2.1/3885=11...(16) QB ALA 115 - QD1 LEU 62 far 7 97 8 - 3.2-6.3 HB3 LEU 93 - QD1 LEU 362 far 0 71 0 - 4.2-9.5 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 5.6-10.1 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 16 assignments used, quality = 0.97: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.7 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 40 96 43 98 1.0-5.2 151=25, 152/2.1=22, 1.8/2271=21, 3.1/2269=20...(35) HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 4.6-11.1 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 6.7-10.0 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 7.7-11.4 HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 7.8-12.2 HB3 GLU 53 - QD1 LEU 362 far 0 68 0 - 7.8-15.0 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 8.5-11.4 HG3 ARG 123 - QD1 LEU 362 far 0 96 0 - 9.0-18.1 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 9.0-12.6 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.1-16.7 HG3 ARG 103 - QD1 LEU 362 far 0 81 0 - 9.2-16.9 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 9.3-11.1 HG2 ARG 70 - QD1 LEU 362 far 0 83 0 - 9.3-15.4 HB2 ARG 108 - QD1 LEU 362 far 0 100 0 - 9.8-16.4 HG3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.8-16.3 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 12 assignments used, quality = 0.71: HB3 PRO 112 + QD1 LEU 362 OK 35 95 38 99 2.3-5.2 1.8/8265=58, 8267=48, 8266/2.1=46, ~8264=41...(26) HB3 PRO 112 + QD1 LEU 62 OK 35 95 38 98 2.3-4.9 3751/2.1=27, 1.8/3792=27, 2.3/3748=26, ~3752=24...(22) QB ALA 61 + QD1 LEU 362 OK 31 100 35 88 1.4-5.9 1600/3.1=41, 8209/2.1=29, 2282/2.1=20, 3.6/889=12...(17) QB ALA 61 - QD1 LEU 62 far 10 100 10 - 3.2-5.6 HB3 GLU 113 - QD1 LEU 62 far 6 76 8 - 3.1-6.5 HB3 GLU 113 - QD1 LEU 362 far 0 76 0 - 3.8-7.9 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 4.0-10.9 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 4.5-10.1 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 4.7-11.0 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.8-9.1 HB3 ARG 103 - QD1 LEU 362 far 0 81 0 - 8.3-16.5 HB3 ARG 103 - QD1 LEU 62 far 0 81 0 - 9.2-14.4 Violated in 10 structures by 0.18 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 4.33 A increased from 3.65 A): 4 out of 22 assignments used, quality = 1.00: QB GLN 59 + QD1 LEU 62 OK 85 97 88 100 1.7-4.2 2.5/2196=37, ~8211=31, 881/4.4=29, 3.2/842=29...(28) HB2 PRO 112 + QD1 LEU 62 OK 85 100 85 100 1.5-3.9 3752/2.1=49, 3792=48, 2.3/3748=37, 1.8/3791=35...(24) HB2 PRO 112 + QD1 LEU 362 OK 67 100 68 100 2.0-5.2 8265=98, 8264/2.1=81, 1.8/8267=76, ~8266=55...(26) QB GLN 59 + QD1 LEU 362 OK 48 97 50 98 1.3-6.9 ~8214=53, ~8218=37, 1620/1619=29, 2.5/2196=26...(25) QB GLU 114 - QD1 LEU 362 poor 19 93 25 83 3.4-9.6 3859/8310=50, 7.9/8265=16, 7.9/8267=16, 5.5/3837=11...(11) HB3 PRO 58 - QD1 LEU 62 poor 17 71 30 82 3.1-6.5 170/8306=29, 3.9/842=26, 4.9/2196=23, 8257/1619=19...(11) HG2 PRO 109 - QD1 LEU 362 far 5 99 5 - 4.2-10.9 HB3 PRO 58 - QD1 LEU 362 far 4 71 5 - 3.7-7.4 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 4.7-7.9 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 4.8-11.0 HB2 GLU 60 - QD1 LEU 362 far 0 68 0 - 5.1-9.6 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 6.4-8.3 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 6.6-10.4 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 6.8-10.1 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.9-11.0 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 7.0-10.2 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.5-10.5 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.0-12.5 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.1-13.3 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.3-10.3 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.7-13.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.2-12.8 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 GLN 59 + QD1 LEU 62 OK 76 87 88 100 1.4-5.2 ~8211=53, 3.7/2196=45, 835/842=44, 3.5/857=39...(18) HG2 GLU 113 + QD1 LEU 62 OK 74 85 88 100 1.9-5.3 1.8/3835=86, 3832=53, 3.9/3837=43, 3833/2.1=37...(12) HG2 GLN 59 + QD1 LEU 362 OK 46 87 55 97 1.6-8.4 3.7/2196=31, 3.5/852=28, ~8211=27, 3.5/857=24...(17) HG2 GLU 113 + QD1 LEU 362 OK 40 85 48 99 3.7-7.6 ~3834=68, 3841/5.6=43, 7.0/8265=39, 7.0/8267=39...(18) HG3 GLN 64 - QD1 LEU 362 far 7 100 8 - 4.8-11.4 QB GLU 90 - QD1 LEU 362 far 2 95 3 - 4.2-8.8 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 6.7-9.7 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 7.4-9.8 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 8.0-12.2 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.2-12.3 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): 2 out of 4 assignments used, quality = 0.91: HB2 PHE 92 + QD1 LEU 362 OK 70 85 83 100 1.0-5.1 ~8215=80, ~8212=35, 3238/2.1=35, ~147=33...(21) HB2 PHE 92 + QD1 LEU 62 OK 69 85 83 99 3.6-5.8 ~8212=43, 3238/2.1=42, ~3237=37, ~147=35...(19) HD2 ARG 66 - QD1 LEU 362 far 12 99 13 - 3.5-8.9 HD2 ARG 66 - QD1 LEU 62 far 10 99 10 - 5.0-8.1 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 62 + HG LEU 362 OK 64 100 65 98 1.1-5.3 2263=32, 2269/2.1=26, 2.1/2279=22, 2284/3.0=19...(34) Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 62 + HG LEU 362 OK 82 100 83 100 1.1-4.0 2.1/2278=34, 2272=30, 2269/2.1=30, 151/3.0=22...(36) 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 6 assignments used, quality = 0.91: QD1 LEU 65 + HG LEU 62 OK 81 97 85 99 2.7-6.5 2261/2.1=57, 2368/4.3=48, ~2374=38, 887/5.3=36...(15) QD1 LEU 65 + HG LEU 362 OK 51 97 55 97 1.1-4.6 2261/2.1=41, ~2374=39, 2368/3.7=28, ~2375=21...(16) QD2 LEU 89 - HG LEU 62 poor 15 65 23 - 4.1-7.9 QD2 LEU 89 - HG LEU 362 poor 8 65 38 34 3.3-7.5 6.5/2288=13, 3744/3742=13, 3200/2298=12 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 8.4-12.0 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 9.8-13.0 Violated in 2 structures by 0.05 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 2 out of 12 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 LEU 62 + HG LEU 362 OK 36 99 38 98 1.2-6.5 152/2.1=25, 3.1/2278=23, 2273/2.1=21, 3.1/2279=21...(31) HG LEU 89 - HG LEU 362 far 0 60 0 - 5.3-10.0 HG LEU 89 - HG LEU 62 far 0 60 0 - 5.3-10.6 HG3 PRO 109 - HG LEU 362 far 0 96 0 - 7.0-13.7 QB ARG 48 - HG LEU 62 far 0 78 0 - 8.8-14.0 HB2 LEU 86 - HG LEU 62 far 0 100 0 - 9.0-14.8 HB2 LEU 86 - HG LEU 362 far 0 100 0 - 9.4-13.2 HG3 ARG 123 - HG LEU 62 far 0 99 0 - 9.4-21.4 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 9.5-13.5 QB LEU 84 - HG LEU 362 far 0 100 0 - 9.6-12.5 HG2 ARG 70 - HG LEU 362 far 0 90 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 3 out of 10 assignments used, quality = 0.66: QB ALA 61 + HG LEU 362 OK 38 99 40 96 1.5-7.0 1600/3.0=58, 8209/2.1=44, 2274/2.1=26, 3.6/884=24...(16) QB ALA 61 + HG LEU 62 OK 29 99 30 98 2.8-6.2 3.6/884=53, 8209/2.1=43, 1603/4.3=38, 1596/2.1=32...(15) HB3 PRO 112 + HG LEU 62 OK 23 78 30 99 3.1-6.9 ~3752=36, 3751/2.1=33, ~3792=32, ~3748=31...(21) HB3 PRO 112 - HG LEU 362 poor 18 78 23 - 2.3-7.4 QB ARG 66 - HG LEU 62 far 0 71 0 - 5.4-8.7 HG LEU 96 - HG LEU 62 far 0 96 0 - 5.6-14.1 HG LEU 96 - HG LEU 362 far 0 96 0 - 5.8-13.5 QB ARG 66 - HG LEU 362 far 0 71 0 - 6.0-10.3 HB3 PRO 109 - HG LEU 362 far 0 100 0 - 6.6-14.5 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 7.9-13.1 Violated in 7 structures by 0.23 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 62 - HG LEU 362 far 17 100 18 - 1.7-6.3 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 3.7-9.8 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 4.0-8.1 HB3 LEU 86 - HG LEU 62 far 0 76 0 - 8.9-14.5 HB3 LEU 86 - HG LEU 362 far 0 76 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 67 100 68 99 1.3-4.6 152/1.8=29, 2278/3.0=25, 2264=24, 2269/3.1=23...(36) 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 8 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 far 7 100 8 - 2.7-6.7 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 4.7-10.1 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 5.9-11.9 HG3 PRO 109 - HB3 LEU 362 far 0 100 0 - 7.4-13.8 HB2 LEU 86 - HB3 LEU 62 far 0 93 0 - 8.1-14.7 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 9.3-11.9 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 9.8-13.5 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 7 100 8 - 2.7-6.7 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 3.6-10.9 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 5.1-9.8 HB3 LEU 86 - HB2 LEU 62 far 0 76 0 - 9.2-15.5 HB3 LEU 86 - HB2 LEU 45 far 0 75 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 62 + HA LEU 362 OK 25 100 28 92 1.9-6.0 3.1/779=19, 1600/4.9=18, 2284/4.0=16, 3.1/146=15...(27) HB3 LEU 89 - HA LEU 62 far 0 87 0 - 4.5-9.3 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 5.0-9.6 HB3 LEU 89 - HA LEU 345 far 0 66 0 - 8.3-18.7 HB3 LEU 86 - HA LEU 62 far 0 76 0 - 8.3-13.4 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 8.9-13.5 HB3 LEU 86 - HA LEU 362 far 0 76 0 - 9.2-12.2 HB3 LEU 86 - HA LEU 345 far 0 56 0 - 9.6-17.4 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 16 assignments used, quality = 0.95: QG1 VAL 88 + HG LEU 62 OK 90 100 90 100 2.7-5.4 8202/4.3=85, 2262/2.1=62, 886/5.3=55, 2270/2.1=44...(12) QG1 VAL 88 + HG LEU 362 OK 52 100 53 99 2.0-5.3 ~3148=80, 2270/2.1=55, 2262/2.1=38, ~3141=27...(11) HB3 LEU 96 - HG LEU 62 far 2 97 3 - 5.3-12.6 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 5.7-10.1 QD2 LEU 118 - HG LEU 362 far 0 99 0 - 5.8-13.7 QD1 LEU 118 - HG LEU 362 far 0 76 0 - 5.8-13.0 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 5.9-9.2 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 6.7-12.5 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 6.8-12.7 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 7.3-12.3 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.5-13.1 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 7.6-12.0 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 7.8-11.9 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 8.9-13.9 QG2 ILE 100 - HG LEU 362 far 0 98 0 - 9.5-14.7 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 9.7-14.3 Violated in 4 structures by 0.05 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 2 out of 16 assignments used, quality = 0.50: HA PRO 112 + QD2 LEU 362 OK 33 96 35 99 1.5-5.7 2.3/8266=51, 2.3/8264=49, 3.8/8268=38, ~8265=32...(27) HA PRO 112 + QD2 LEU 62 OK 25 96 28 95 2.1-5.6 2.3/3752=33, 2.3/3751=26, 3745/2.1=23, 3.8/3747=21...(25) HA PHE 92 - QD2 LEU 62 poor 19 71 33 83 2.2-6.2 3.0/8212=23, 3.0/2317=18, 3.0/3238=18, 3.7/147=18...(18) HA GLN 59 - QD2 LEU 62 far 17 96 18 - 1.4-5.6 HA GLN 59 - QD2 LEU 362 far 14 96 15 - 2.7-5.8 HA PHE 92 - QD2 LEU 362 far 12 71 18 - 2.6-5.3 HA GLN 91 - QD2 LEU 362 far 0 100 0 - 4.2-7.6 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 5.6-9.3 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 5.9-10.1 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 7.0-9.3 QA GLY 121 - QD2 LEU 362 far 0 98 0 - 8.0-14.8 QA GLY 121 - QD2 LEU 62 far 0 98 0 - 9.3-14.6 QA GLY 127 - QD2 LEU 62 far 0 100 0 - 9.4-24.1 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.6-15.8 HA GLN 105 - QD2 LEU 362 far 0 99 0 - 9.6-12.7 QA GLY 127 - QD2 LEU 362 far 0 100 0 - 9.6-23.5 Violated in 10 structures by 0.42 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 4.45 A increased from 3.56 A): 5 out of 17 assignments used, quality = 0.99: HA GLN 59 + QD1 LEU 62 OK 86 96 90 100 1.5-4.5 2196=54, 1873/3.1=44, 1874/3.1=43, 2215/4.4=37...(29) HA PRO 112 + QD1 LEU 62 OK 69 96 73 100 1.8-5.0 3745=40, 2.3/3792=36, 2.3/3791=34, 3743/8300=33...(26) HA PRO 112 + QD1 LEU 362 OK 55 96 58 100 1.2-6.1 2.3/8265=76, 2.3/8267=73, ~8264=53, ~8266=51...(29) HA GLN 59 + QD1 LEU 362 OK 54 96 58 98 1.5-5.7 ~8218=43, 2196=37, 2195/2.1=23, 2198/3.1=18...(29) HA PHE 92 + QD1 LEU 62 OK 21 71 33 90 2.7-7.3 ~8212=23, 3.0/2277=23, 2289/2.1=23, ~3238=20...(16) HA PHE 92 - QD1 LEU 362 poor 19 71 30 91 2.6-5.8 3.0/2277=23, ~2317=21, 3228/2.1=20, ~8212=19...(18) HA GLN 91 - QD1 LEU 362 far 2 100 3 - 3.2-9.3 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 5.5-10.9 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.3-8.9 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 7.0-10.3 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 7.5-13.0 QA GLY 127 - QD1 LEU 362 far 0 100 0 - 8.2-23.1 QA GLY 121 - QD1 LEU 362 far 0 98 0 - 8.3-14.1 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 8.4-12.9 QA GLY 127 - QD1 LEU 62 far 0 100 0 - 8.8-21.8 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 9.0-12.8 QA GLY 106 - QD1 LEU 362 far 0 90 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.04 A increased from 4.48 A): 5 out of 12 assignments used, quality = 0.97: HA GLN 59 + HG LEU 62 OK 81 96 85 100 1.7-6.1 1873/3.0=54, 1874/3.0=54, 2196/2.1=49, 2215/884=39...(20) HA GLN 59 + HG LEU 362 OK 51 96 55 97 2.9-7.7 ~8218=54, 2196/2.1=34, 2195/2.1=30, 2198/3.0=23...(21) HA PRO 112 + HG LEU 362 OK 43 96 45 100 1.8-8.8 ~8264=65, ~8266=63, ~8265=63, ~8267=61...(26) HA PRO 112 + HG LEU 62 OK 24 96 25 99 3.8-7.5 3745/2.1=47, ~3752=39, 3746/2.1=37, ~3792=35...(18) HA PHE 92 + HG LEU 362 OK 20 71 30 95 1.2-6.7 3.7/2298=27, ~2317=26, 3228/2.1=26, ~8212=24...(19) HA PHE 92 - HG LEU 62 poor 16 71 23 - 2.7-8.5 HA GLN 91 - HG LEU 362 far 5 100 5 - 3.4-9.9 HB3 SER 111 - HG LEU 362 far 0 68 0 - 6.7-14.1 HA GLN 91 - HG LEU 62 far 0 100 0 - 7.5-11.7 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.6-12.5 QA GLY 121 - HG LEU 62 far 0 98 0 - 9.3-17.2 QA GLY 121 - HG LEU 362 far 0 98 0 - 9.5-18.1 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 2 out of 10 assignments used, quality = 0.94: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.1-3.5 3.6=100 H GLU 90 + HA LEU 362 OK 26 100 33 79 3.4-7.5 411=54, 406/428=23, 8205/8202=15, 2311/4.0=15...(8) H ALA 63 - HA LEU 362 far 14 92 15 - 2.2-6.5 H GLU 90 - HA LEU 62 far 0 100 0 - 5.3-9.4 H ALA 117 - HA LEU 362 far 0 89 0 - 5.8-12.9 H GLU 90 - HA LEU 345 far 0 82 0 - 6.7-14.7 H GLU 90 - HA LEU 45 far 0 82 0 - 7.4-11.2 H ALA 117 - HA LEU 62 far 0 89 0 - 7.9-12.1 H HIS 51 - HA LEU 62 far 0 87 0 - 8.2-10.8 H HIS 51 - HA LEU 362 far 0 87 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.48 A increased from 4.22 A): 2 out of 12 assignments used, quality = 0.79: H LEU 65 + HA LEU 62 OK 74 85 88 100 3.4-4.6 203=78, 202/3.6=48, 4.7/2368=33, 207/5.4=31...(17) H ARG 66 + HA LEU 62 OK 20 63 35 93 3.7-5.5 4.6/203=42, 4.9/2368=31, 4.2/2356=27, 2767/8202=25...(13) H LEU 65 - HA LEU 362 far 0 85 0 - 4.7-8.1 H ARG 66 - HA LEU 362 far 0 63 0 - 5.5-7.9 HE ARG 44 - HA LEU 62 far 0 92 0 - 6.6-14.9 HE ARG 44 - HA LEU 345 far 0 71 0 - 6.6-14.0 HE ARG 44 - HA LEU 45 far 0 71 0 - 7.1-9.1 HE ARG 44 - HA LEU 362 far 0 92 0 - 8.7-15.6 H LEU 65 - HA LEU 345 far 0 64 0 - 8.7-12.1 H ARG 66 - HA LEU 45 far 0 45 0 - 8.8-11.7 H LEU 65 - HA LEU 45 far 0 64 0 - 9.1-11.7 H ARG 66 - HA LEU 345 far 0 45 0 - 9.7-12.8 Violated in 3 structures by 0.03 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 11 assignments used, quality = 0.92: 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 2.6-2.9 3.0=100 H GLN 64 - HA LEU 362 far 2 97 3 - 3.6-8.1 H GLN 64 - HA LEU 62 far 0 97 0 - 3.7-4.5 H LEU 62 - HA LEU 362 far 0 85 0 - 3.9-6.9 H LEU 93 - HA LEU 362 far 0 100 0 - 4.3-6.3 H LEU 93 - HA LEU 62 far 0 100 0 - 5.2-8.0 H LEU 93 - HA LEU 345 far 0 82 0 - 8.3-17.3 H GLN 64 - HA LEU 345 far 0 78 0 - 8.9-13.0 H LEU 93 - HA LEU 45 far 0 82 0 - 9.1-14.8 H LEU 45 - HA LEU 345 far 0 45 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.50 A increased from 5.22 A): 2 out of 8 assignments used, quality = 0.70: H GLN 59 + HB2 LEU 62 OK 58 68 85 100 4.2-6.2 838=68, 2.9/1874=65, ~1873=49, 161/4.0=33...(16) H ALA 116 + HB2 LEU 362 OK 30 97 33 94 2.6-10.1 977/3.1=78, 978/3.1=29, ~8301=21, ~1619=20...(7) H LEU 89 - HB2 LEU 62 far 12 99 13 - 3.7-9.9 H GLN 59 - HB2 LEU 362 far 5 68 8 - 4.8-7.3 H ALA 116 - HB2 LEU 62 far 0 97 0 - 5.6-8.5 H LEU 89 - HB2 LEU 362 far 0 99 0 - 5.7-8.8 H LEU 68 - HB2 LEU 345 far 0 100 0 - 7.6-11.5 H LEU 68 - HB2 LEU 45 far 0 100 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 10 assignments used, quality = 0.76: H ALA 63 + HB3 LEU 62 OK 76 81 95 100 2.1-4.2 901=79, 1878/1.8=75, 176/4.0=55, 904/3.1=33...(9) H ALA 63 - HB3 LEU 362 poor 16 81 20 - 3.3-8.7 H ALA 117 - HB3 LEU 362 far 10 97 10 - 2.9-13.1 H GLU 90 - HB3 LEU 362 far 2 100 3 - 3.3-8.9 H GLY 94 - HB3 LEU 362 far 2 68 3 - 4.1-10.3 H GLU 90 - HB3 LEU 62 far 0 100 0 - 5.6-10.7 H ALA 117 - HB3 LEU 62 far 0 97 0 - 5.9-11.4 H GLY 94 - HB3 LEU 62 far 0 68 0 - 6.1-10.2 H HIS 51 - HB3 LEU 362 far 0 73 0 - 7.6-12.5 H HIS 51 - HB3 LEU 62 far 0 73 0 - 9.1-11.6 Violated in 2 structures by 0.02 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 ALA 116 + HB3 LEU 362 far 17 97 18 - 2.1-10.8 H LEU 89 + HB3 LEU 62 far 12 99 13 - 2.5-8.8 H GLN 59 + HB3 LEU 62 far 3 68 5 - 4.5-7.7 H LEU 89 + HB3 LEU 362 far 2 99 3 - 4.1-8.1 H ALA 116 + HB3 LEU 62 far 0 97 0 - 5.5-9.3 H GLN 59 + HB3 LEU 362 far 0 68 0 - 5.8-8.6 H LEU 68 + HB3 LEU 362 far 0 100 0 - 8.6-13.4 H LEU 68 + HB3 LEU 62 far 0 100 0 - 9.7-13.1 Violated in 12 structures by 0.27 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.50 A increased from 5.24 A): 2 out of 7 assignments used, quality = 0.96: QD PHE 92 + HG LEU 362 OK 80 97 83 100 1.5-4.6 ~8216=78, 147/2.1=45, ~166=33, ~2309=32...(25) QD PHE 92 + HG LEU 62 OK 78 97 80 100 1.5-5.8 147/2.1=48, ~8212=38, ~3238=34, ~3237=33...(21) HE22 GLN 59 - HG LEU 62 far 16 93 18 - 4.1-8.1 HE22 GLN 59 - HG LEU 362 far 0 93 0 - 5.8-10.1 H LEU 96 - HG LEU 362 far 0 99 0 - 6.8-11.2 H LEU 96 - HG LEU 62 far 0 99 0 - 7.1-11.5 HE22 GLN 107 - HG LEU 362 far 0 63 0 - 9.6-19.5 Violated in 1 structures by 0.01 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 = 0.75: H ALA 63 + HG LEU 62 OK 75 81 93 100 2.2-5.2 2296/3.0=84, 1878/3.0=80, 6.0=67, 176/5.3=57...(14) H ALA 63 - HG LEU 362 poor 19 81 28 87 3.7-8.8 176/884=26, 5.1/2279=26, 5.1/2278=25, 905/2.1=21...(10) H GLU 90 - HG LEU 362 far 15 100 15 - 2.4-8.4 H ALA 117 - HG LEU 362 poor 12 97 25 49 3.5-12.5 1299/2.1=43, 1299/2279=11 H ALA 117 - HG LEU 62 far 7 97 8 - 4.6-11.3 H GLY 94 - HG LEU 362 far 5 68 8 - 4.9-9.5 H GLY 94 - HG LEU 62 far 2 68 3 - 5.3-11.5 H GLU 90 - HG LEU 62 far 0 100 0 - 6.2-10.5 H HIS 51 - HG LEU 362 far 0 73 0 - 8.1-13.1 H HIS 51 - HG LEU 62 far 0 73 0 - 9.3-13.1 Violated in 5 structures by 0.07 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.72 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.90: H LEU 62 + HG LEU 62 OK 85 85 100 100 1.8-4.6 5.3=71, 883/3.0=62, 1877/3.0=60, 889/2.1=49...(19) H LEU 62 + HG LEU 362 OK 35 85 43 98 1.9-7.2 884=27, 3.6/2282=26, 4.4/2278=25, 4.4/2279=25...(24) H LEU 93 - HG LEU 362 far 17 100 18 - 3.4-7.6 H LEU 93 - HG LEU 62 far 12 100 13 - 3.5-9.5 H GLN 64 - HG LEU 62 far 5 97 5 - 4.5-7.2 H GLN 64 - HG LEU 362 far 2 97 3 - 4.3-10.2 Violated in 0 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 5 out of 12 assignments used, quality = 0.98: QD PHE 92 + QD1 LEU 362 OK 85 100 85 99 1.4-3.9 ~8216=56, 147/2.1=36, 2.2/2302=30, 2.4/2277=24...(35) QD PHE 92 + QD1 LEU 62 OK 59 100 60 99 1.6-4.7 147/2.1=38, 2.2/2302=31, ~8212=26, 2.4/2277=24...(32) HZ PHE 92 + QD1 LEU 362 OK 52 73 78 92 1.4-6.3 ~8216=56, 2.2/2302=30, ~166=22, ~2309=22...(13) HZ PHE 92 + QD1 LEU 62 OK 29 73 53 75 2.1-5.3 2.2/2302=31, ~166=22, ~2309=20, 176/8301=19...(10) HE22 GLN 59 + QD1 LEU 62 OK 28 100 30 95 3.1-6.0 ~853=44, 1.7/852=34, 857=32, 856/8301=27...(15) HE22 GLN 59 - QD1 LEU 362 far 7 100 8 - 3.8-8.0 H LEU 96 - QD1 LEU 62 far 0 85 0 - 5.6-9.2 H LEU 96 - QD1 LEU 362 far 0 85 0 - 6.3-9.0 HE22 GLN 107 - QD1 LEU 362 far 0 90 0 - 7.5-15.4 H PHE 50 - QD1 LEU 362 far 0 81 0 - 8.4-12.5 H PHE 50 - QD1 LEU 62 far 0 81 0 - 8.7-12.0 HE22 GLN 107 - QD1 LEU 62 far 0 90 0 - 9.5-14.0 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 5 assignments used, quality = 0.94: QE PHE 92 + QD1 LEU 62 OK 77 83 95 98 1.3-4.7 2309/2.1=36, ~147=31, ~2308=28, 1657/8301=28...(32) QE PHE 92 + QD1 LEU 362 OK 74 83 90 100 1.4-4.7 ~8215=73, 2309/2.1=38, ~147=29, 2.2/2301=28...(31) QD PHE 50 - QD1 LEU 362 far 7 100 8 - 4.4-8.6 QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.1-8.6 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 8.1-14.9 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 5.15 A increased from 4.58 A): 4 out of 8 assignments used, quality = 0.86: H ALA 63 + QD1 LEU 62 OK 61 65 93 100 3.8-5.2 5.1=100 H ALA 117 + QD1 LEU 362 OK 32 100 35 92 2.0-9.2 1299=55, 1294/8301=32, 7.7/8310=28, 3.6/3885=25...(9) H ALA 117 + QD1 LEU 62 OK 27 100 30 90 3.5-7.5 1294/8301=56, 1299=44, 533/978=33, 575/3837=26...(6) H ALA 63 + QD1 LEU 362 OK 27 65 45 92 2.9-6.9 3.6/146=25, 2296/770=23, 5.1/2269=22, 4.6/151=21...(14) H GLU 90 - QD1 LEU 362 far 12 99 13 - 2.8-8.0 H GLY 94 - QD1 LEU 62 far 8 83 10 - 4.4-9.3 H GLY 94 - QD1 LEU 362 far 4 83 5 - 3.1-8.3 H GLU 90 - QD1 LEU 62 far 0 99 0 - 5.8-8.9 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 3 out of 6 assignments used, quality = 0.98: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 2.4-4.3 4.4=90, 884/2.1=60, 883/3.1=60, 885/3.1=51...(24) H LEU 62 + QD1 LEU 362 OK 42 95 45 98 1.1-5.4 884/2.1=28, 889=27, 888/2.1=24, 3.0/146=21...(28) H LEU 93 + QD1 LEU 362 OK 24 100 35 68 1.8-6.9 1173/2.1=34, 444/2277=18, 4.6/2301=14, 6.4/2302=11...(9) H LEU 93 - QD1 LEU 62 poor 16 100 28 59 2.8-7.9 1173/2.1=20, 444/2277=18, 6.4/2302=12, 1173/2260=10...(9) H GLN 64 - QD1 LEU 362 far 7 100 8 - 3.7-8.0 H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.2-6.7 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 5.28 A increased from 4.22 A): 6 out of 10 assignments used, quality = 0.98: H ALA 116 + QD1 LEU 62 OK 71 97 75 97 2.6-5.9 2.9/8301=60, 978=47, 533/1299=31, 544/1274=26...(13) H GLN 59 + QD1 LEU 62 OK 61 68 90 100 3.1-5.5 2.9/2196=48, 838/3.1=44, 842=43, ~1874=34...(27) H ALA 116 + QD1 LEU 362 OK 53 97 55 100 1.4-7.5 977/2.1=85, 565/8310=77, 533/1299=38, 978=35...(19) H LEU 89 + QD1 LEU 362 OK 35 99 40 89 3.2-5.7 2314/2.1=47, 4.1/2270=42, ~3177=24, 3813/3748=18...(9) H GLN 59 + QD1 LEU 362 OK 32 68 48 99 3.2-6.9 ~8214=68, 2.9/2196=33, 842=24, ~2195=21...(28) H LEU 89 + QD1 LEU 62 OK 24 99 28 88 4.1-7.4 1133/2.1=42, 4.1/2270=34, ~3177=23, 3166/8300=22...(10) H GLN 101 - QD1 LEU 62 far 0 85 0 - 8.0-13.3 H GLN 101 - QD1 LEU 362 far 0 85 0 - 8.4-13.8 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.9-12.0 H LEU 68 - QD1 LEU 62 far 0 100 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 0 out of 5 assignments used, quality = 0.00: H LEU 65 + QD1 LEU 362 poor 17 85 20 - 3.2-7.9 H LEU 65 + QD1 LEU 62 far 4 85 5 - 5.2-7.2 H ARG 66 + QD1 LEU 362 far 2 63 3 - 3.9-7.9 H ARG 66 + QD1 LEU 62 far 0 63 0 - 5.8-8.1 HE ARG 44 + QD1 LEU 62 far 0 92 0 - 8.3-15.2 Violated in 18 structures by 0.43 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 = 0.81: H GLU 113 + QD1 LEU 62 OK 67 87 78 100 2.7-5.9 4.9/3835=55, 1274=54, 2.9/3837=50, 3.7/3792=39...(15) H GLU 113 + QD1 LEU 362 OK 41 87 48 100 2.8-8.0 3.7/8265=80, 3.7/8267=78, ~8156=65, ~3836=64...(22) H GLY 110 - QD1 LEU 362 far 5 63 8 - 5.3-11.0 H VAL 88 - QD1 LEU 362 far 2 95 3 - 5.3-8.3 H VAL 88 - QD1 LEU 62 far 0 95 0 - 6.7-8.7 H GLY 110 - QD1 LEU 62 far 0 63 0 - 7.0-10.1 Violated in 2 structures by 0.02 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 4.26 A increased from 3.79 A): 2 out of 11 assignments used, quality = 0.97: QD PHE 92 + QD2 LEU 62 OK 85 100 85 100 1.3-4.4 147=45, 2.4/8212=38, 2.4/3238=30, 2.2/166=29...(38) QD PHE 92 + QD2 LEU 362 OK 82 100 83 100 1.9-3.9 147=43, 1687/1678=37, 2.4/8212=30, 2.2/166=29...(40) HZ PHE 92 - QD2 LEU 362 poor 19 73 30 88 3.2-6.7 178/1678=34, 2.2/166=29, 3.8/147=24, ~2302=19...(13) HZ PHE 92 - QD2 LEU 62 far 6 73 8 - 3.7-6.8 HE22 GLN 59 - QD2 LEU 362 far 2 100 3 - 4.0-8.4 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 4.9-8.0 H LEU 96 - QD2 LEU 362 far 0 85 0 - 6.8-9.7 H LEU 96 - QD2 LEU 62 far 0 85 0 - 7.2-9.4 H PHE 50 - QD2 LEU 62 far 0 81 0 - 7.8-11.0 HE22 GLN 107 - QD2 LEU 362 far 0 90 0 - 8.4-15.7 H PHE 50 - QD2 LEU 362 far 0 81 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 5.05 A increased from 4.26 A): 2 out of 6 assignments used, quality = 0.98: QE PHE 92 + QD2 LEU 362 OK 89 93 95 100 2.1-5.1 ~8306=71, 1688/1678=59, 166=47, 2.2/147=42...(30) QE PHE 92 + QD2 LEU 62 OK 83 93 90 99 2.7-5.3 166=46, 2.2/147=45, 2302/2.1=40, 4.4/8212=34...(27) QD PHE 50 - QD2 LEU 62 far 0 97 0 - 5.4-7.3 QD PHE 50 - QD2 LEU 362 far 0 97 0 - 5.6-8.5 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 8.7-13.8 HD2 HIS 51 - QD2 LEU 362 far 0 100 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 0 out of 7 assignments used, quality = 0.00: QE PHE 47 + QD2 LEU 362 far 7 100 8 - 4.7-6.4 QE PHE 47 + QD2 LEU 62 far 2 100 3 - 5.4-7.2 H GLU 67 + QD2 LEU 362 far 0 78 0 - 6.0-8.5 H GLU 67 + QD2 LEU 62 far 0 78 0 - 6.0-8.3 HZ2 TRP 72 + QD2 LEU 362 far 0 100 0 - 7.9-10.6 HZ2 TRP 72 + QD2 LEU 62 far 0 100 0 - 9.3-10.9 H ARG 103 + QD2 LEU 362 far 0 98 0 - 9.7-15.1 Violated in 18 structures by 0.29 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 = 0.90: H ALA 63 + QD2 LEU 62 OK 77 81 95 100 1.5-4.7 5.1=74, 2296/3.1=69, 1878/3.1=67, 176/4.4=58...(21) H GLU 90 + QD2 LEU 362 OK 46 100 48 97 1.4-5.5 405/1124=39, 411/4.0=36, 403/2312=33, 412/2314=30...(15) H ALA 63 + QD2 LEU 362 OK 23 81 30 94 1.9-6.7 3.6/779=25, 2296/2284=24, 1878/152=22, 176/888=21...(19) H ALA 117 - QD2 LEU 362 far 14 97 15 - 2.6-9.8 H GLU 90 - QD2 LEU 62 far 10 100 10 - 3.5-7.8 H GLY 94 - QD2 LEU 62 far 3 68 5 - 4.6-8.7 H GLY 94 - QD2 LEU 362 far 0 68 0 - 5.1-7.6 H ALA 117 - QD2 LEU 62 far 0 97 0 - 5.7-9.8 H HIS 51 - QD2 LEU 62 far 0 73 0 - 7.6-10.1 H HIS 51 - QD2 LEU 362 far 0 73 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 6 assignments used, quality = 0.56: H GLN 91 + QD2 LEU 362 OK 43 99 45 97 2.4-5.4 413/2317=36, 1158/3238=22, 403/2311=22, 8.6/3148=21...(19) H ALA 115 + QD2 LEU 362 OK 22 81 28 99 3.2-9.9 2.9/1678=81, 1288/2.1=68, 565/977=56, 6.9/8156=36...(11) H GLN 91 - QD2 LEU 62 far 12 99 13 - 4.1-7.6 H ALA 115 - QD2 LEU 62 far 0 81 0 - 5.4-8.8 H VAL 119 - QD2 LEU 362 far 0 76 0 - 5.9-11.6 H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.5-11.6 Violated in 8 structures by 1.07 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.99 A increased from 3.76 A): 3 out of 6 assignments used, quality = 0.88: H LEU 62 + QD2 LEU 62 OK 74 85 88 100 1.0-3.6 4.4=76, 884/2.1=51, 3.0/779=51, 883/3.1=49...(34) H LEU 62 + QD2 LEU 362 OK 42 85 50 98 2.4-6.2 3.6/8209=29, 888=25, 884/2.1=24, 3.0/779=24...(39) H LEU 93 + QD2 LEU 62 OK 21 100 25 84 3.4-7.9 444/3238=21, 4.7/8212=20, 440/8215=19, 1173=19...(17) H LEU 93 - QD2 LEU 362 poor 19 100 23 86 3.1-6.1 1173=32, 4.6/2317=18, 4.6/147=18, 3.6/3228=17...(18) H GLN 64 - QD2 LEU 62 far 12 97 13 - 3.4-5.8 H GLN 64 - QD2 LEU 362 far 7 97 8 - 3.8-8.3 Violated in 0 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 2 out of 10 assignments used, quality = 0.63: H LEU 89 + QD2 LEU 362 OK 48 99 50 98 1.9-4.3 4.1/3148=56, 365/1124=43, 4.1/8207=22, 3.0/3177=22...(20) H ALA 116 + QD2 LEU 362 OK 29 97 30 98 2.5-7.8 977=73, 982/1678=56, 3824/8156=29, 978/2.1=20...(16) H LEU 89 - QD2 LEU 62 poor 20 99 23 90 2.0-6.0 4.1/2262=36, 1133=28, 3813/8268=24, 1132/2261=23...(15) H GLN 59 - QD2 LEU 62 far 9 68 13 - 3.6-6.9 H GLN 59 - QD2 LEU 362 far 2 68 3 - 4.4-7.2 H ALA 116 - QD2 LEU 62 far 0 97 0 - 4.5-7.6 H LEU 68 - QD2 LEU 362 far 0 100 0 - 7.7-10.3 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.9-10.5 H GLN 101 - QD2 LEU 362 far 0 85 0 - 8.7-13.5 H GLN 101 - QD2 LEU 62 far 0 85 0 - 9.7-13.8 Violated in 8 structures by 0.90 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.46 A increased from 4.60 A): 2 out of 4 assignments used, quality = 0.93: H LEU 65 + QD2 LEU 62 OK 87 95 93 100 4.2-5.6 203/3.9=70, 938=63, 202/5.1=56, 4.7/2261=42...(17) H LEU 65 + QD2 LEU 362 OK 41 95 45 95 3.4-7.1 4.7/2374=37, 938=31, 4.7/2261=31, 203/147=23...(15) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 7.0-13.0 HE ARG 44 - QD2 LEU 362 far 0 98 0 - 8.2-13.7 Violated in 1 structures by 0.00 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 3 out of 6 assignments used, quality = 0.62: H GLU 113 + QD2 LEU 362 OK 36 96 38 100 3.2-8.0 2.9/8156=75, 3.7/8266=66, 3.7/8264=61, 3814/8268=55...(22) H GLU 113 + QD2 LEU 62 OK 23 96 25 98 3.3-6.5 3.7/3752=41, 1275=36, 2307/2.1=36, 3.7/3751=35...(15) H VAL 88 + QD2 LEU 362 OK 23 85 28 97 4.3-6.2 4.0/3148=67, 1124=66, 3.0/3141=29, 365/2314=27...(9) H VAL 88 - QD2 LEU 62 far 2 85 3 - 4.8-7.6 H GLY 110 - QD2 LEU 362 far 0 78 0 - 6.8-10.3 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.9-10.5 Violated in 7 structures by 0.36 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.75: H PHE 92 + QD2 LEU 362 OK 51 98 53 100 1.3-4.8 428/4.0=55, 1166/5.9=35, 413/2312=33, 1172=28...(30) H PHE 92 + QD2 LEU 62 OK 48 98 50 98 3.0-6.6 4.0/8212=31, 1172=29, 4.0/3238=26, 4.5/147=25...(25) Violated in 6 structures by 0.27 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 8 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 117 - HA ALA 363 far 0 65 0 - 4.3-16.8 H GLU 90 - HA ALA 363 far 0 93 0 - 4.8-10.1 H ALA 63 - HA ALA 363 far 0 100 0 - 5.1-7.6 H HIS 51 - HA ALA 363 far 0 99 0 - 6.4-12.0 H ALA 117 - HA ALA 63 far 0 65 0 - 9.2-15.2 H HIS 51 - HA ALA 63 far 0 99 0 - 9.4-12.3 H GLU 90 - HA ALA 63 far 0 93 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HA ALA 363 far 17 98 18 - 2.8-5.5 H ARG 66 + HA ALA 63 far 12 98 13 - 3.0-5.7 Violated in 15 structures by 0.45 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.2-3.5 3.6=100 H GLN 64 - HA ALA 363 far 2 78 3 - 3.8-7.6 H LEU 62 - HA ALA 363 far 0 95 0 - 4.8-6.6 H LEU 62 - HA ALA 63 far 0 95 0 - 5.1-5.7 H LEU 93 - HA ALA 363 far 0 65 0 - 8.0-10.5 H LEU 93 - HA ALA 63 far 0 65 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 4.39 A increased from 3.90 A): 1 out of 8 assignments used, quality = 0.72: HG2 GLN 64 + QB ALA 63 OK 72 85 85 100 2.5-4.0 2326=77, 2339/911=65, 3.5/926=50, 3.5/917=47...(9) HG2 GLN 64 - QB ALA 363 poor 19 85 23 - 2.5-6.2 HB3 ASP 120 - QB ALA 117 far 3 36 8 - 3.5-5.8 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 5.3-17.0 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 5.8-16.9 HA ARG 44 - QB ALA 363 far 0 96 0 - 6.9-10.0 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 6.9-15.8 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 9.1-13.0 Violated in 7 structures by 0.24 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 2.4-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 HA ARG 44 - QB GLU 367 poor 19 64 30 - 1.4-4.8 QB PRO 40 - QB GLN 371 far 6 83 8 - 2.4-6.3 HG2 GLN 64 - HB3 GLN 364 far 2 100 3 - 2.8-12.2 HG2 GLN 64 - HB2 GLU 60 far 1 56 3 - 3.4-8.0 HB3 ASP 120 - HB2 GLU 360 far 1 55 3 - 3.1-17.9 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 3.6-6.4 HG2 GLN 71 - QB GLU 67 far 0 53 0 - 3.7-7.6 HA ARG 44 - QB GLN 71 far 0 87 0 - 4.1-7.6 QB PRO 40 - QB GLN 71 far 0 83 0 - 4.2-8.0 HG2 GLN 71 - QB GLU 367 far 0 53 0 - 4.5-11.6 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 4.6-11.6 HA ARG 44 - QB GLN 371 far 0 87 0 - 4.7-9.0 HA ARG 44 - QB GLU 67 far 0 64 0 - 5.1-8.7 QB PRO 40 - QB GLU 367 far 0 61 0 - 5.5-8.9 HG2 GLN 71 - QB GLN 371 far 0 74 0 - 5.9-12.7 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 6.3-14.9 HA ARG 44 - HB3 GLN 364 far 0 98 0 - 6.6-9.7 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 6.8-11.0 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 7.3-11.4 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 9.2-11.9 HB3 ASP 120 - HB3 GLN 364 far 0 100 0 - 9.5-22.9 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.8-12.0 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 13 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 3.5-5.9 HB3 GLN 64 - HB2 GLN 364 far 0 100 0 - 4.3-10.4 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 4.7-8.7 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 5.4-10.3 QB GLU 67 - HB2 GLN 364 far 0 76 0 - 6.1-10.3 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 6.1-10.5 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 7.1-10.9 QG GLU 53 - HB2 GLN 364 far 0 99 0 - 7.1-13.6 HB2 LEU 68 - HB2 GLN 364 far 0 87 0 - 7.2-11.7 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 8.4-14.3 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 9.4-12.5 QB GLU 85 - HB2 GLN 64 far 0 78 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 1 out of 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 64 - HB2 GLN 364 far 2 100 3 - 2.2-11.4 HG2 GLU 113 - HB2 GLN 364 far 0 96 0 - 5.8-17.6 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 6.2-11.8 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 7.0-12.4 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 7.5-10.2 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 7.9-11.5 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 8.1-11.5 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 8.8-15.8 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 9.3-14.8 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 7 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 - 4.1-12.9 HA ARG 44 - HG3 GLN 364 far 0 100 0 - 5.9-11.4 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 7.2-13.6 HB3 ASP 120 - HG3 GLN 364 far 0 97 0 - 7.5-22.9 HG2 GLN 71 - HG3 GLN 364 far 0 76 0 - 8.8-16.8 HG2 GLN 71 - HG3 GLN 64 far 0 76 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.37 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.78: QB ALA 63 + HG2 GLN 64 OK 78 92 85 100 2.5-4.0 2321=77, 911/907=76, 900/895=56, 5.0/1337=47...(9) QB ALA 63 - HG2 GLN 364 lone 1 92 23 6 2.5-6.2 934/4.9=6 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 5.4-11.6 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.9-8.0 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 8.3-16.4 HB2 LEU 96 - HG2 GLN 364 far 0 83 0 - 9.2-15.7 Violated in 7 structures by 0.24 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 - 8.3-11.7 QD2 LEU 87 + HG2 GLN 64 far 0 89 0 - 9.8-13.3 Violated in 20 structures by 6.64 A. Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + HB2 GLN 364 far 0 89 0 - 7.9-11.4 QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 9.1-12.1 Violated in 20 structures by 5.93 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 4 assignments used, quality = 0.85: HA ALA 61 + HG2 GLN 64 OK 85 87 98 100 1.7-4.6 2349/1.8=92, 2330/3.0=70, 185/912=48, 2332/3.0=48...(9) HA ALA 61 - HG2 GLN 364 far 9 87 10 - 1.7-9.2 HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.7-10.9 HB THR 56 - HG2 GLN 364 far 0 99 0 - 8.0-15.4 Violated in 1 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 4 assignments used, quality = 0.87: HA ALA 61 + HB2 GLN 64 OK 87 95 93 99 1.7-3.6 2349/3.0=68, 2329/3.0=55, 2332/1.8=51, 71/264=44...(8) HA ALA 61 - HB2 GLN 364 far 2 95 3 - 3.3-9.5 HB THR 56 - HB2 GLN 364 far 0 95 0 - 7.8-14.5 HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.4-11.2 Violated in 3 structures by 0.11 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 1 out of 28 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-2.6 3.0=100 HA GLN 64 - QB GLU 67 poor 13 68 35 57 2.0-3.6 2453/2.5=32, 2454/2.5=25, 1340=10, 3.6/932=5 HA TYR 52 - HB2 GLU 360 far 2 40 5 - 3.0-5.3 HA TYR 52 - HB2 GLU 60 far 2 40 5 - 3.0-6.5 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 3.5-10.0 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 3.6-7.5 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 3.8-7.4 HA GLN 64 - HB3 GLN 364 far 0 100 0 - 4.0-10.0 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 4.6-9.0 HA ALA 63 - QB GLU 67 far 0 49 0 - 5.1-7.6 HA GLN 64 - QB GLU 367 far 0 68 0 - 5.2-9.6 HA ALA 63 - QB GLU 367 far 0 49 0 - 5.2-8.2 HA PHE 50 - HB2 GLU 60 far 0 40 0 - 5.2-9.5 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 5.4-6.6 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.3-10.2 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 7.0-12.2 HA ARG 74 - QB GLN 71 far 0 84 0 - 7.2-8.7 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.4-9.9 HA PHE 50 - QB GLU 67 far 0 49 0 - 7.6-10.0 HA TYR 52 - HB3 GLN 364 far 0 83 0 - 7.6-11.3 HA PHE 50 - QB GLU 367 far 0 49 0 - 7.9-10.7 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.2-10.6 HA GLN 64 - QB GLN 71 far 0 91 0 - 8.5-10.9 HA ARG 74 - QB GLU 367 far 0 62 0 - 8.6-14.7 HA GLN 64 - HB2 GLU 360 far 0 56 0 - 8.6-12.9 HA GLN 64 - QB GLN 371 far 0 91 0 - 8.7-12.3 HA ALA 63 - QB GLN 371 far 0 70 0 - 9.6-12.3 HA ARG 74 - QB GLN 371 far 0 84 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.55 A increased from 3.83 A): 2 out of 13 assignments used, quality = 0.87: HA ALA 61 + HB3 GLN 64 OK 83 95 88 100 3.1-4.9 2330/1.8=86, 2349/3.0=77, 2329/3.0=64, 207/4.3=48...(7) HB THR 56 + HB2 GLU 60 OK 27 49 55 100 3.4-5.4 ~1767=68, ~2233=63, 2105/3.0=59, ~1765=48...(12) HA ALA 61 - HB2 GLU 60 far 7 49 15 - 3.9-5.7 HA ALA 61 - HB3 GLN 364 far 2 95 3 - 4.3-9.6 HA ALA 61 - HB2 GLU 360 far 1 49 3 - 4.0-8.4 HB THR 56 - HB2 GLU 360 far 0 49 0 - 5.0-11.7 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 5.7-10.2 HA ALA 61 - QB GLU 67 far 0 60 0 - 6.1-7.7 HA ALA 55 - HB2 GLU 360 far 0 34 0 - 7.0-14.0 HA ALA 61 - QB GLU 367 far 0 60 0 - 7.8-11.2 HB THR 56 - HB3 GLN 364 far 0 95 0 - 8.4-16.0 HB THR 56 - HB3 GLN 64 far 0 95 0 - 8.4-11.9 HA ARG 123 - HB2 GLU 360 far 0 36 0 - 9.4-21.5 Violated in 0 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 9 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 4.1-12.9 HG2 GLU 113 - HG2 GLN 364 far 0 89 0 - 4.1-17.7 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 6.3-11.4 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 6.7-12.0 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 7.3-12.8 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 8.0-14.5 HB3 CYS 69 - HG2 GLN 364 far 0 68 0 - 8.1-11.8 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 9.3-12.8 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 7 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLN 64 - HG3 GLN 364 far 3 100 3 - 2.2-11.4 HG3 GLU 67 - HG3 GLN 364 far 0 60 0 - 4.3-11.1 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 4.9-7.3 HG2 PRO 58 - HG3 GLN 364 far 0 78 0 - 8.3-14.7 QG GLU 125 - HG3 GLN 364 far 0 81 0 - 8.4-28.4 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.1-13.6 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 12 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 4 85 5 - 2.6-9.0 HB3 GLN 64 - HG3 GLN 364 far 2 100 3 - 1.9-12.8 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 3.8-6.7 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 4.6-11.7 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 4.8-10.5 HB2 LEU 68 - HG3 GLN 364 far 0 87 0 - 5.4-12.4 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 6.2-11.8 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 6.7-11.7 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 8.3-13.7 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 8.4-14.7 QB GLN 71 - HG3 GLN 364 far 0 100 0 - 9.9-15.6 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 6 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.1-3.9 3.5=100 H PHE 50 - HG2 GLN 364 poor 19 85 23 - 2.4-6.6 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 4.3-13.8 H PHE 50 - HG2 GLN 64 far 0 85 0 - 5.0-10.8 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 8.1-13.3 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 8.5-13.5 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 2.1-3.5 3.5=100 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 4.0-12.9 H PHE 47 - HG2 GLN 364 far 0 99 0 - 5.8-9.9 H PHE 47 - HG2 GLN 64 far 0 99 0 - 7.5-12.8 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 3 assignments used, quality = 0.00: QE PHE 47 + HG2 GLN 364 far 11 89 13 - 4.1-5.8 QE PHE 47 + HG2 GLN 64 far 0 89 0 - 4.8-8.9 HZ2 TRP 72 + HG2 GLN 364 far 0 95 0 - 9.5-12.4 Violated in 20 structures by 2.86 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 7 assignments used, quality = 0.95: H GLN 64 + HG2 GLN 64 OK 95 100 95 100 1.7-3.7 907=100, 909/3.0=58, 2351/1.8=55, 3.0/1337=51...(18) H GLN 64 - HG2 GLN 364 far 2 100 3 - 3.1-10.1 H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.3-6.6 H LEU 62 - HG2 GLN 364 far 0 95 0 - 4.4-10.1 H LEU 93 - HG2 GLN 364 far 0 100 0 - 8.1-12.1 H LEU 93 - HG2 GLN 64 far 0 100 0 - 8.6-13.2 H LEU 45 - HG2 GLN 364 far 0 78 0 - 9.3-12.8 Violated in 1 structures by 0.01 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 5.16 A increased from 4.58 A): 1 out of 3 assignments used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 3.2-4.8 5.3=94, 201/2339=89, 931/3.0=86, 3.6/1337=84...(14) H LEU 65 - HG2 GLN 364 far 12 100 13 - 2.1-9.8 HE ARG 44 - HG2 GLN 64 far 0 99 0 - 7.4-13.7 Violated in 1 structures by 0.00 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 3.1-4.0 3.9=100 QE PHE 47 - HB3 GLN 364 poor 19 78 35 68 1.9-4.8 2342/1.8=65, 2.2/301=5, 93/6.1=4 HZ2 TRP 72 - QB GLU 367 poor 12 53 23 - 3.0-6.1 QE PHE 47 - QB GLU 367 lone 4 46 48 19 1.5-4.3 2520/6.2=6, 2524/6.2=6, 317/6.4=4, 91/6.6=4 QE PHE 47 - QB GLU 67 far 1 46 3 - 4.1-7.4 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 4.6-8.1 HZ2 TRP 72 - QB GLN 371 far 0 74 0 - 5.0-7.6 H TRP 72 - QB GLU 367 far 0 68 0 - 5.1-10.3 H TRP 72 - QB GLN 371 far 0 91 0 - 5.6-9.4 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 5.8-8.4 QE PHE 47 - QB GLN 371 far 0 65 0 - 6.7-8.5 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.0-9.1 H TRP 72 - QB GLU 67 far 0 68 0 - 7.1-9.7 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 7.8-9.8 HZ2 TRP 72 - HB3 GLN 364 far 0 87 0 - 8.5-11.9 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 8.9-10.9 QE PHE 47 - HB2 GLU 60 far 0 37 0 - 9.3-12.6 Violated in 6 structures by 0.01 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 poor 7 78 33 29 2.8-5.0 2341/1.8=14, ~301=8, 93/6.1=5, 318/7.2=5 QE PHE 47 - HB2 GLN 64 far 0 78 0 - 4.7-8.2 HZ2 TRP 72 - HB2 GLN 364 far 0 87 0 - 9.4-12.3 Violated in 20 structures by 2.25 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.97: H GLN 64 + HB2 GLN 64 OK 97 100 98 100 2.1-3.3 909=100, 2347/1.8=68, 2339/3.0=59, 2351/3.0=48...(19) H GLN 64 - HB2 GLN 364 far 0 100 0 - 3.9-7.8 H LEU 62 - HB2 GLN 64 far 0 95 0 - 4.5-6.6 H LEU 62 - HB2 GLN 364 far 0 95 0 - 5.0-9.3 H LEU 45 - HB2 GLN 364 far 0 78 0 - 7.7-11.9 H LEU 93 - HB2 GLN 364 far 0 100 0 - 8.2-11.9 HE1 HIS 51 - HB2 GLN 364 far 0 71 0 - 9.2-14.4 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.8-14.2 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 9.9-13.9 Violated in 1 structures by 0.01 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.90: H LEU 65 + HB2 GLN 64 OK 90 100 90 100 2.4-4.0 931=97, 201/909=69, 939/3.0=46, 207/2330=40...(14) H LEU 65 - HB2 GLN 364 far 2 100 3 - 3.6-8.9 HE ARG 44 - HB2 GLN 64 far 0 100 0 - 8.4-12.2 Violated in 5 structures by 0.09 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 11 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.7-2.9 3.0=100 H GLN 64 - HA GLN 364 far 0 100 0 - 5.1-10.0 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 5.3-6.9 H LEU 62 - HA GLN 364 far 0 95 0 - 6.4-10.0 H LEU 62 - HA TYR 352 far 0 62 0 - 6.5-9.0 H LEU 62 - HA GLN 64 far 0 95 0 - 6.6-7.2 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 6.6-11.1 H LEU 62 - HA TYR 52 far 0 62 0 - 7.1-8.9 H GLN 64 - HA TYR 352 far 0 70 0 - 7.2-10.0 H LEU 45 - HA GLN 364 far 0 78 0 - 7.5-9.9 H GLN 64 - HA TYR 52 far 0 70 0 - 8.5-10.8 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 2.9-3.6 3.6=100 H LEU 65 - HA GLN 364 far 2 100 3 - 2.8-8.6 HE ARG 44 - HA GLN 64 far 0 99 0 - 6.2-10.1 H LEU 65 - HA TYR 52 far 0 70 0 - 8.9-11.8 HE ARG 44 - HA GLN 364 far 0 99 0 - 9.6-12.1 H LEU 65 - HA TYR 352 far 0 70 0 - 9.6-12.4 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 22 assignments used, quality = 0.99: H GLN 64 + HB3 GLN 64 OK 99 100 100 99 2.4-3.8 3.8=99 H LEU 62 - HB2 GLU 360 far 1 49 3 - 3.9-9.1 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.3-6.6 H GLN 64 - QB GLU 67 far 0 67 0 - 4.5-6.0 H LEU 45 - QB GLU 367 far 0 46 0 - 4.6-7.2 H GLN 64 - HB2 GLU 60 far 0 56 0 - 4.7-7.7 H GLN 64 - HB3 GLN 364 far 0 100 0 - 4.9-9.4 H LEU 45 - QB GLN 71 far 0 65 0 - 5.0-9.2 H LEU 62 - HB3 GLN 64 far 0 95 0 - 6.0-7.6 H GLN 64 - HB2 GLU 360 far 0 56 0 - 6.3-10.7 H GLN 64 - QB GLU 367 far 0 67 0 - 6.4-9.8 H LEU 45 - QB GLN 371 far 0 65 0 - 6.4-9.6 H LEU 62 - HB3 GLN 364 far 0 95 0 - 6.6-10.7 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 7.1-12.7 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 7.6-11.6 H LEU 62 - QB GLU 67 far 0 60 0 - 7.8-9.2 H LEU 45 - QB GLU 67 far 0 46 0 - 7.9-11.2 H LEU 93 - HB2 GLU 360 far 0 56 0 - 8.0-11.7 H LEU 45 - HB3 GLN 364 far 0 78 0 - 8.5-10.5 H LEU 93 - HB3 GLN 364 far 0 100 0 - 8.9-12.6 H LEU 62 - QB GLU 367 far 0 60 0 - 9.5-11.6 HE1 HIS 51 - HB3 GLN 364 far 0 71 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.50 A increased from 3.60 A): 1 out of 12 assignments used, quality = 0.92: H LEU 65 + HB3 GLN 64 OK 92 100 93 100 2.4-4.6 4.3=100 H LEU 65 - QB GLU 67 poor 18 67 33 83 3.9-5.3 2478/2.5=33, 930/7.7=20, 933/7.7=20, 932=19...(10) HE ARG 44 - QB GLN 71 poor 18 91 20 - 1.4-8.4 HE ARG 44 - QB GLU 367 far 10 68 15 - 3.9-6.7 HE ARG 44 - QB GLU 67 poor 10 68 30 48 2.5-6.3 653/2.5=24, ~1820=13, 2478/2.5=12, ~1833=9 H LEU 65 - HB3 GLN 364 far 2 100 3 - 4.2-10.1 HE ARG 44 - QB GLN 371 lone 0 91 45 1 1.5-5.0 H LEU 65 - HB2 GLU 60 far 0 56 0 - 5.8-8.8 H LEU 65 - QB GLU 367 far 0 67 0 - 6.0-9.2 H LEU 65 - HB2 GLU 360 far 0 56 0 - 6.7-11.7 HE ARG 44 - HB3 GLN 64 far 0 100 0 - 7.9-11.1 H LEU 65 - QB GLN 71 far 0 90 0 - 9.6-11.9 Violated in 3 structures by 0.02 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 4 assignments used, quality = 0.40: HA ALA 61 + HG3 GLN 64 OK 40 95 45 94 1.6-5.1 2329/1.8=55, 2330/3.0=52, 2332/3.0=35, 185/3.5=31...(6) HA ALA 61 - HG3 GLN 364 far 9 95 10 - 3.3-10.2 HB THR 56 - HG3 GLN 64 far 0 95 0 - 7.2-12.3 HB THR 56 - HG3 GLN 364 far 0 95 0 - 9.0-15.5 Violated in 15 structures by 0.68 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 4.05 A increased from 3.60 A): 1 out of 7 assignments used, quality = 0.90: H GLN 64 + HG3 GLN 64 OK 90 100 90 100 1.9-4.4 908=91, 907/1.8=89, 909/3.0=76, 2347/3.0=63...(18) H GLN 64 - HG3 GLN 364 far 2 100 3 - 3.9-10.0 H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.6-7.6 H LEU 62 - HG3 GLN 364 far 0 99 0 - 4.8-11.0 H LEU 45 - HG3 GLN 364 far 0 90 0 - 7.8-12.4 H LEU 93 - HG3 GLN 64 far 0 99 0 - 8.9-14.8 H LEU 93 - HG3 GLN 364 far 0 99 0 - 9.1-12.9 Violated in 4 structures by 0.04 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 5.33 A increased from 4.27 A): 1 out of 3 assignments used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 2.9-5.2 5.3=100 H LEU 65 - HG3 GLN 364 far 10 100 10 - 2.5-10.6 HE ARG 44 - HG3 GLN 64 far 0 100 0 - 6.8-12.6 Violated in 0 structures by 0.00 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.6-4.0 3.5=100 H PHE 50 - HG3 GLN 364 poor 17 85 20 - 1.9-6.6 HE22 GLN 64 - HG3 GLN 364 far 7 100 8 - 2.7-14.0 H PHE 50 - HG3 GLN 64 far 0 85 0 - 4.6-10.7 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 9.2-14.6 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + HG3 GLN 364 poor 17 63 28 - 2.9-5.7 QE PHE 47 + HG3 GLN 64 far 2 63 3 - 3.6-9.3 HZ2 TRP 72 + HG3 GLN 364 far 0 73 0 - 8.9-12.3 Violated in 19 structures by 2.97 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.61 A increased from 4.34 A): 2 out of 14 assignments used, quality = 0.97: HA ARG 66 + HB3 LEU 65 OK 83 99 85 99 3.5-4.7 3.0/943=65, 2430/2364=48, 3.6/954=45, 6.1=44...(15) HA LEU 62 + HB3 LEU 65 OK 79 97 83 99 2.4-5.0 8202/2364=61, 203/933=59, 2368/3.1=49, 2356/1.8=41...(19) HA LEU 62 - HB3 LEU 365 far 12 97 13 - 3.1-6.0 HA ARG 66 - HB3 LEU 365 far 5 99 5 - 3.6-7.4 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 6.1-12.7 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 6.7-9.9 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 7.6-11.4 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 7.8-10.7 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 7.8-12.7 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 7.9-11.1 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 8.2-12.2 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 8.3-13.2 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 8.5-12.3 HA LYS 80 - HB3 LEU 65 far 0 100 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.80 A increased from 4.27 A): 2 out of 15 assignments used, quality = 0.96: HA LEU 62 + HB2 LEU 65 OK 90 100 90 100 2.2-4.6 203/930=60, 2368/3.1=51, 8202/2365=45, 4.9/8142=39...(18) HA ARG 66 + HB2 LEU 65 OK 63 89 73 99 3.7-5.2 6.1=50, ~943=48, 2355/1.8=41, 6.4/930=38...(15) HA LEU 62 - HB2 LEU 365 far 17 100 18 - 3.9-6.4 HA ARG 66 - HB2 LEU 365 far 7 89 8 - 4.6-8.1 HA GLU 113 - HB2 LEU 365 far 2 92 3 - 4.8-12.4 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 6.2-10.5 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 6.6-10.7 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 7.1-10.8 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 7.2-13.3 HD3 PRO 112 - HB2 LEU 365 far 0 76 0 - 7.5-12.8 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.8-10.6 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 8.0-11.5 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 8.1-12.3 HA2 GLY 94 - HB2 LEU 65 far 0 68 0 - 8.9-11.0 HA LEU 84 - HB2 LEU 365 far 0 83 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.8 3.1=100 HB3 LEU 65 + QD1 LEU 365 OK 32 100 35 91 1.9-6.6 179=25, 3.0/2363=18, 180/2.1=16, 3.1/2373=13...(28) HB3 LEU 89 - QD1 LEU 365 far 2 87 3 - 3.5-9.9 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 4.0-9.3 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 5.3-8.5 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.5-8.6 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 6.6-11.0 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 6.7-12.9 Violated in 0 structures by 0.00 A. Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 1 out of 16 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 poor 20 100 20 - 1.2-6.8 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 4.5-9.2 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.7-9.0 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 6.1-11.4 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 6.9-11.8 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.6-10.0 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 8.1-11.2 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 8.3-13.7 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 8.4-14.6 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 9.0-13.0 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 9.5-14.5 HB VAL 104 - QD1 LEU 365 far 0 83 0 - 9.7-13.0 HG LEU 118 - QD1 LEU 365 far 0 97 0 - 9.7-13.3 HB3 GLN 101 - QD1 LEU 365 far 0 100 0 - 9.7-13.3 HB2 ARG 74 - QD1 LEU 65 far 0 73 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.30: HB2 PHE 50 + QD2 LEU 65 OK 30 100 30 99 2.6-4.9 2.5/281=77, 1.8/2011=63, 2014=49, 4.4/272=39...(8) HB2 PHE 47 - QD2 LEU 65 far 9 89 10 - 2.6-6.8 HB2 PHE 50 - QD2 LEU 365 far 5 100 5 - 3.2-6.5 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 5.2-9.4 HB2 PHE 47 - QD2 LEU 365 far 0 89 0 - 5.7-8.9 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 8.2-10.6 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 8.6-11.3 HD3 PRO 97 - QD2 LEU 365 far 0 83 0 - 8.8-11.7 HD2 ARG 70 - QD2 LEU 365 far 0 63 0 - 9.0-12.5 QD ARG 46 - QD2 LEU 365 far 0 100 0 - 9.2-12.5 Violated in 11 structures by 0.29 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 5.29 A increased from 4.23 A): 5 out of 8 assignments used, quality = 0.93: HB3 PHE 92 + QD2 LEU 65 OK 64 76 85 99 1.8-6.1 3.0/3229=43, 4.0/1171=42, ~8288=37, 3233/2.1=36...(17) HD2 ARG 66 + QD2 LEU 65 OK 40 92 48 92 4.2-6.4 940/4.9=41, 7.8/793=30, 184/6.3=24, ~2413=23...(13) HB3 PHE 92 + QD2 LEU 365 OK 38 76 50 100 2.1-8.0 2.4/2402=93, ~8289=77, ~2395=47, ~2394=33...(22) HD2 ARG 66 + QD2 LEU 365 OK 33 92 38 97 1.7-7.7 ~8283=66, 3.2/8296=42, 2.5/8295=33, ~2413=17...(21) HB2 PHE 92 + QD2 LEU 365 OK 22 63 35 100 3.2-8.1 2.4/2402=93, ~8289=77, ~2395=47, ~8285=35...(20) HB2 PHE 92 - QD2 LEU 65 far 8 63 13 - 2.8-7.3 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.0-8.5 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 7.6-11.3 Violated in 0 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 2 out of 8 assignments used, quality = 0.93: QD2 LEU 62 + QD1 LEU 65 OK 83 99 85 99 1.5-5.0 2261=52, 8215/8289=35, 2374/2.1=34, 3.9/2368=29...(32) QD2 LEU 62 + QD1 LEU 365 OK 59 99 63 96 1.3-3.9 2261=37, 2374/2.1=34, 3.9/2368=15, 8209/1598=14...(34) HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 6.6-9.3 HB3 ARG 44 - QD1 LEU 365 far 0 100 0 - 7.1-11.9 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 8.4-11.5 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 8.4-12.0 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 poor 18 99 23 83 1.3-5.6 2363=20, 2.1/2373=14, 786/2.1=13, 3.0/179=12...(24) QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 4.7-8.0 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 5.3-7.9 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.1-9.1 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 7.0-10.0 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.2-10.6 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 7.4-10.1 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 2 out of 10 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 OK 48 100 53 91 1.3-5.6 2.1/786=19, 2373/2.1=17, 179/3.0=16, 2362=16...(28) QD2 LEU 89 - HG LEU 365 far 0 89 0 - 4.7-11.2 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.0-10.0 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 6.3-11.2 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 7.0-11.9 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 8.2-12.5 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 8.3-10.9 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 4.22 A increased from 3.97 A): 1 out of 8 assignments used, quality = 0.80: QG1 VAL 88 + HB3 LEU 65 OK 80 96 88 96 1.3-4.4 2365/1.8=62, 2762/315=34, 945/4.2=31, 2430/6.1=25...(11) QG1 VAL 88 - HB3 LEU 365 far 7 96 8 - 3.8-6.3 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.1-11.4 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 6.5-11.5 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.1-11.6 QD1 LEU 93 - HB3 LEU 365 far 0 90 0 - 7.9-11.1 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 9.3-15.4 Violated in 5 structures by 0.07 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.75 A increased from 4.00 A): 1 out of 7 assignments used, quality = 0.71: QG1 VAL 88 + HB2 LEU 65 OK 71 87 83 99 1.5-4.3 2364/1.8=89, 945/4.2=39, ~3140=32, 8202/2356=26...(10) QG1 VAL 88 - HB2 LEU 365 far 9 87 10 - 4.0-7.3 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.1-11.7 QD1 LEU 93 - HB2 LEU 365 far 0 97 0 - 7.5-11.7 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 9.1-15.0 HB3 LEU 96 - HB2 LEU 365 far 0 100 0 - 9.8-13.7 Violated in 7 structures by 0.18 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.32 A increased from 5.01 A): 2 out of 7 assignments used, quality = 0.95: QD2 LEU 62 + HB2 LEU 65 OK 90 100 90 100 3.2-5.5 2261/3.1=53, 2367/1.8=47, 2374/3.1=44, 8207/2365=43...(13) QD2 LEU 62 + HB2 LEU 365 OK 50 100 53 94 1.9-5.3 2374/3.1=45, 2261/3.1=38, 2367/1.8=30, 8209/8142=27...(11) HB3 ARG 44 - HB2 LEU 65 far 0 96 0 - 5.5-9.5 QD1 LEU 73 - HB2 LEU 365 far 0 100 0 - 8.9-13.0 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 9.0-12.6 HB3 ARG 44 - HB2 LEU 365 far 0 96 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.50 A increased from 5.04 A): 2 out of 7 assignments used, quality = 0.89: QD2 LEU 62 + HB3 LEU 65 OK 78 98 80 100 3.8-6.3 2366/1.8=54, 2261/3.1=53, 8207/2364=49, 2375/3.0=44...(18) QD2 LEU 62 + HB3 LEU 365 OK 49 98 53 96 3.0-5.1 2374/3.1=43, 8281/3.1=39, 2366/1.8=30, 2375/3.0=26...(14) HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 5.7-8.6 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 8.6-12.3 HB3 ARG 44 - HB3 LEU 365 far 0 87 0 - 8.6-12.2 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 8.7-11.7 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 2 out of 19 assignments used, quality = 0.96: HA LEU 62 + QD1 LEU 65 OK 91 99 95 98 1.1-4.0 203/4.7=33, 3.0/887=29, 3.9/2361=28, 4.9/1598=24...(24) HA LEU 62 + QD1 LEU 365 OK 48 99 58 84 1.1-3.7 3.9/2361=20, 3.0/887=15, 203/936=12, 428/1170=11...(22) HA ARG 66 - QD1 LEU 365 far 10 97 10 - 3.0-7.4 HA ARG 66 - QD1 LEU 65 far 5 97 5 - 3.8-5.9 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 4.6-9.9 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 5.4-8.0 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 5.6-9.0 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 5.7-10.4 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 5.9-8.9 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 6.3-9.9 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 6.9-9.4 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 7.3-11.5 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.4-10.8 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.6-11.0 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.2-10.6 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 8.2-12.4 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 8.4-11.8 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 8.5-11.4 HA2 GLY 110 - QD1 LEU 365 far 0 57 0 - 10.0-14.8 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 5.14 A increased from 4.11 A): 4 out of 14 assignments used, quality = 0.98: HA LEU 62 + QD2 LEU 65 OK 90 95 95 100 1.3-5.5 2368/2.1=63, 203/4.7=59, 2380/2.1=43, 2356/3.1=39...(23) HA LEU 62 + QD2 LEU 365 OK 46 95 50 96 2.5-4.0 3.9/2374=39, 2368/2.1=33, 1852/2402=21, 4.9/1597=20...(22) HA ARG 66 + QD2 LEU 365 OK 36 99 38 98 3.4-7.5 ~8283=52, 2.5/8296=44, 3.4/8295=28, 3.0/947=23...(22) HA ARG 66 + QD2 LEU 65 OK 35 99 35 100 4.2-5.9 5.4/793=60, 6.3=55, 3.0/947=53, ~946=39...(14) HA3 GLY 94 - QD2 LEU 365 far 17 99 18 - 4.7-8.5 HA3 GLY 94 - QD2 LEU 65 far 2 99 3 - 5.0-9.4 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 5.6-12.4 HA GLU 113 - QD2 LEU 365 far 0 100 0 - 6.9-10.6 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 7.5-10.4 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.0-12.1 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 8.1-11.8 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 8.3-11.1 HD3 PRO 112 - QD2 LEU 365 far 0 96 0 - 8.5-9.9 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 8.7-11.4 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 4.81 A increased from 3.85 A): 1 out of 6 assignments used, quality = 0.90: HB3 PHE 50 + QD2 LEU 65 OK 90 100 90 100 2.3-4.1 2011=100, 1.8/2359=96, 2.5/281=96, 2010/2.1=61...(7) HB2 CYS 69 - QD2 LEU 65 far 12 96 13 - 4.4-7.8 HD3 ARG 44 - QD2 LEU 365 far 10 100 10 - 4.3-10.8 HB3 PHE 50 - QD2 LEU 365 far 7 100 8 - 4.0-7.4 HD3 ARG 44 - QD2 LEU 65 far 5 100 5 - 4.4-9.3 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 5.9-9.5 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 2 out of 9 assignments used, quality = 0.83: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.0-3.1 3.1=100 HB3 LEU 65 + QD2 LEU 365 OK 21 78 30 88 1.7-6.8 1.8/174=16, 180=15, 3.0/786=15, 179/2.1=15...(28) HB3 LEU 62 - QD2 LEU 365 far 7 95 8 - 3.3-5.3 HB3 LEU 62 - QD2 LEU 65 far 5 95 5 - 3.2-7.6 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 5.4-10.5 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 6.0-9.2 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 6.7-11.8 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 8.6-13.3 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 9 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 poor 19 96 23 89 1.5-6.4 2363/2.1=18, 786=18, 2.1/2373=16, 3.0/180=12...(26) QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.8-8.4 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 5.2-7.8 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.7-8.5 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 6.0-9.1 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 7.2-10.9 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 9.0-11.2 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 65 + QD2 LEU 365 OK 25 100 35 70 1.5-4.1 2363/2.1=12, 2.1/786=9, 179/3.1=8, 3.1/180=7...(24) QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 4.1-8.6 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 4.1-8.0 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 5.6-8.8 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 5.7-9.5 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 7.6-8.9 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 8.0-11.5 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 8.1-10.8 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 8.9-11.5 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 2 out of 7 assignments used, quality = 0.61: QD2 LEU 62 + QD2 LEU 365 OK 38 100 43 89 3.1-4.7 2261/2.1=29, 147/2402=17, 3141/3140=12, 2366/3.1=12...(25) QD2 LEU 62 + QD2 LEU 65 OK 37 100 40 92 2.2-6.3 2261/2.1=41, 2366/3.1=21, 2375/2.1=19, 2367/3.1=17...(22) HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 6.0-8.6 HB3 ARG 44 - QD2 LEU 365 far 0 99 0 - 7.0-11.2 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 8.0-11.7 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 8.4-12.0 Violated in 1 structures by 0.02 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.50 A increased from 4.50 A): 2 out of 7 assignments used, quality = 0.90: QD2 LEU 62 + HG LEU 65 OK 81 98 83 100 3.3-7.0 2261/2.1=57, 2366/3.0=46, 2374/2.1=45, 2367/3.0=43...(15) QD2 LEU 62 + HG LEU 365 OK 48 98 50 97 2.8-6.5 2374/2.1=47, 8281/2.1=43, 8209/8144=29, 2367/3.0=27...(16) HB3 ARG 44 - HG LEU 65 far 0 87 0 - 7.5-10.2 HB3 ARG 44 - HG LEU 365 far 0 87 0 - 8.5-13.6 QD1 LEU 73 - HG LEU 365 far 0 100 0 - 9.0-14.1 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 9.1-13.2 Violated in 1 structures by 0.03 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 2 out of 9 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 65 + HG LEU 365 OK 31 100 33 96 3.0-8.2 179/2.1=28, 3.1/2363=25, 180/2.1=24, 3.1/786=23...(23) HB3 LEU 89 - HG LEU 365 far 0 97 0 - 6.4-13.4 HB3 LEU 93 - HG LEU 365 far 0 71 0 - 6.4-11.1 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 6.7-11.7 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 6.9-12.3 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 8.5-15.0 HB3 LEU 86 - HG LEU 365 far 0 99 0 - 8.7-14.9 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 9 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 65 - HG LEU 365 far 12 100 13 - 1.9-7.8 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 5.9-11.4 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 6.2-12.0 QB ARG 70 - HG LEU 65 far 0 65 0 - 6.4-12.4 QB ARG 70 - HG LEU 365 far 0 65 0 - 7.6-12.5 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.0-10.7 HB3 GLN 101 - HG LEU 65 far 0 100 0 - 8.7-17.5 HB3 GLU 81 - HG LEU 65 far 0 96 0 - 8.7-18.0 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.40: QD1 LEU 68 + HA LEU 65 OK 40 97 43 97 2.0-4.4 2485=95, 2511/2386=27, 2464/7.9=7, 7.0/2387=5 QD1 LEU 68 - HA LEU 365 far 0 97 0 - 5.7-9.1 Violated in 5 structures by 0.08 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HA PHE 47 + QD2 LEU 65 far 8 100 8 - 4.2-6.6 HA PHE 47 + QD2 LEU 365 far 0 100 0 - 5.5-9.1 HA3 GLY 57 + QD2 LEU 65 far 0 99 0 - 7.6-12.1 HA3 GLY 57 + QD2 LEU 365 far 0 99 0 - 8.0-11.8 Violated in 18 structures by 1.05 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 3 out of 12 assignments used, quality = 0.90: HA LEU 62 + HG LEU 65 OK 80 95 85 100 2.2-5.5 2368/2.1=64, 203/4.8=59, 4.9/8144=48, 2356/3.0=41...(17) HA LEU 62 + HG LEU 365 OK 36 95 43 89 2.8-6.5 2368/2.1=33, 3.9/2375=21, ~887=19, 203/935=19...(14) HA ARG 66 + HG LEU 65 OK 22 99 23 98 3.2-6.6 7.0=43, ~943=43, ~946=41, 2355/3.0=41...(12) HA ARG 66 - HG LEU 365 far 15 99 15 - 3.2-9.3 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 5.9-12.0 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 6.0-9.5 HA GLU 113 - HG LEU 365 far 0 100 0 - 6.6-13.4 HA GLU 113 - HG LEU 65 far 0 100 0 - 8.3-14.0 HD3 PRO 112 - HG LEU 365 far 0 96 0 - 8.7-13.5 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 8.8-11.9 HD2 PRO 97 - HG LEU 65 far 0 73 0 - 9.4-13.7 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 9.9-14.5 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 = 0.99: QE PHE 47 + HB3 LEU 65 OK 97 100 98 100 1.6-3.6 315=81, 2.2/302=63, 2397/3.1=55, 2405/3.1=54...(19) H GLU 67 + HB3 LEU 65 OK 50 93 55 98 4.0-5.4 954=61, 210/4.2=61, 3.6/2355=32, 957/3.1=29...(11) QE PHE 47 + HB3 LEU 365 OK 42 100 48 88 3.2-5.1 318/3.1=19, 93/2.9=17, 2391/3.0=17, 315=16...(19) H GLU 67 - HB3 LEU 365 far 7 93 8 - 4.4-8.2 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 6.1-9.1 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 6.2-9.9 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 6.6-8.5 HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 7.5-10.2 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.6-12.8 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 2.2-3.7 4.0=96, 930/1.8=77, 2408/3.1=37, 2400/3.1=35...(19) H LEU 65 - HB3 LEU 365 far 12 95 13 - 3.0-5.6 HE ARG 44 - HB3 LEU 65 far 2 98 3 - 3.0-10.5 HE ARG 44 - HB3 LEU 365 far 0 98 0 - 5.5-11.9 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 = 0.97: QE PHE 47 + HB2 LEU 65 OK 86 96 90 100 1.3-4.3 315/1.8=78, ~102=54, 318/3.1=54, ~302=54...(15) H GLU 67 + HB2 LEU 65 OK 61 99 63 99 4.1-4.9 210/4.2=69, 954/1.8=69, 957/3.1=34, 7.6=29...(11) QE PHE 47 + HB2 LEU 365 OK 41 96 50 85 3.2-5.1 318/3.1=20, 2381/1.8=18, 93/2.9=17, 2391/3.0=16...(17) H GLU 67 - HB2 LEU 365 far 7 99 8 - 4.3-8.2 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 6.3-9.6 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 6.5-10.1 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 7.2-9.1 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 8.1-10.5 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 = 0.94: H LEU 65 + HB2 LEU 65 OK 94 95 100 100 2.1-3.6 4.0=95, 933/1.8=75, 2408/3.1=37, 2400/3.1=35...(17) H LEU 65 - HB2 LEU 365 far 2 95 3 - 3.2-6.2 HE ARG 44 - HB2 LEU 65 far 0 98 0 - 4.5-11.2 HE ARG 44 - HB2 LEU 365 far 0 98 0 - 7.0-13.3 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 - 6.3-9.4 QD PHE 92 + HA LEU 365 far 0 81 0 - 7.0-9.8 H LEU 96 + HA LEU 65 far 0 100 0 - 8.2-14.5 H LEU 96 + HA LEU 365 far 0 100 0 - 9.3-14.3 Violated in 20 structures by 2.03 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.95: QD PHE 47 + HA LEU 65 OK 95 98 98 99 1.4-3.4 102=74, 2404/793=61, 302/3.0=49, 2511/2485=45...(9) QD PHE 47 - HA LEU 365 far 15 98 15 - 3.5-5.9 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 = 0.99: QE PHE 47 + HA LEU 65 OK 97 100 98 100 1.4-3.5 2.2/2386=75, 315/3.0=62, 2405/793=48, 2397/4.0=43...(12) H GLU 67 + HA LEU 65 OK 66 83 83 97 3.1-4.4 210/3.6=57, 954/3.0=40, 6.9=30, 7.0/2378=27...(13) QE PHE 47 + HA LEU 365 OK 39 100 50 79 1.8-4.0 2342/6.1=21, 318/3.9=15, 93=14, 2381/2.9=13...(16) H GLU 67 - HA LEU 365 far 8 83 10 - 3.5-7.6 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 6.2-8.7 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 6.6-9.8 H TRP 72 - HA LEU 65 far 0 78 0 - 9.9-12.6 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 2.5-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.1-3.6 3.6=100 H LEU 65 - HA LEU 365 far 8 76 10 - 2.9-5.2 HE ARG 44 - HA LEU 65 far 4 85 5 - 3.7-9.0 H ARG 66 - HA LEU 365 far 2 73 3 - 3.3-6.0 HE ARG 44 - HA LEU 365 far 0 85 0 - 6.7-11.1 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 = 0.93: H GLN 64 + HB2 LEU 65 OK 87 99 88 100 3.7-5.4 201/930=89, 208/4.2=57, 2390/1.8=49, 909/6.6=46...(16) H LEU 62 + HB2 LEU 65 OK 50 90 55 100 3.7-6.4 3.6/8142=62, 886/2365=52, 887/3.1=47, 3.0/2356=46...(15) H GLN 64 - HB2 LEU 365 far 12 99 13 - 2.0-6.7 H LEU 62 - HB2 LEU 365 far 9 90 10 - 4.7-7.3 H LEU 93 - HB2 LEU 365 far 2 100 3 - 5.3-10.1 H LEU 93 - HB2 LEU 65 far 0 100 0 - 5.9-9.9 H LEU 45 - HB2 LEU 65 far 0 71 0 - 7.0-11.7 Violated in 2 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 = 0.74: H GLN 64 + HB3 LEU 65 OK 67 99 68 100 3.8-5.8 201/933=91, 208/4.2=60, 2389/1.8=54, 909/6.6=50...(18) H LEU 62 + HB3 LEU 65 OK 23 90 25 100 3.8-6.6 886/2364=61, 887/3.1=49, 3.0/2355=41, ~2356=36...(18) H LEU 62 - HB3 LEU 365 poor 18 90 20 - 4.4-7.7 H GLN 64 - HB3 LEU 365 poor 18 99 30 60 1.2-6.6 2392/3.0=13, 2399/3.1=12, 7.4/2367=12, 7.7/179=11...(8) H LEU 93 - HB3 LEU 65 far 2 100 3 - 5.6-9.8 H LEU 93 - HB3 LEU 365 far 0 100 0 - 5.9-9.9 H LEU 45 - HB3 LEU 65 far 0 71 0 - 7.6-10.3 Violated in 4 structures by 0.06 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 2 out of 6 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.6-4.7 315/3.0=73, 2397/2.1=71, 2405/2.1=67, ~2404=66...(14) QE PHE 47 + HG LEU 365 OK 40 100 45 90 3.0-5.7 318/2.1=25, ~292=19, 2397/2363=19, 2405/2.1=17...(17) H GLU 67 - HG LEU 65 far 10 83 13 - 4.2-6.2 H GLU 67 - HG LEU 365 far 8 83 10 - 3.3-8.4 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 6.1-11.1 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 7.9-10.8 Violated in 0 structures by 0.00 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.50 A increased from 5.41 A): 4 out of 7 assignments used, quality = 0.95: H GLN 64 + HG LEU 65 OK 69 99 70 100 2.6-6.2 181/4.8=76, 208/5.0=52, 2389/3.0=46, 2390/3.0=44...(17) H LEU 62 + HG LEU 65 OK 65 90 73 100 3.6-6.7 3.6/8144=66, 887/2.1=55, ~2368=44, 3.0/2380=43...(16) H GLN 64 + HG LEU 365 OK 36 99 50 73 1.8-5.2 181/2393=25, 2399/2.1=14, 7.4/2375=12, 2390/3.0=12...(11) H LEU 62 + HG LEU 365 OK 29 90 38 85 4.0-6.7 887/2.1=29, ~2368=23, 4.4/2375=21, 3.0/2380=19...(11) H LEU 93 - HG LEU 365 far 12 100 13 - 4.4-10.1 H LEU 93 - HG LEU 65 far 5 100 5 - 4.4-9.6 H LEU 45 - HG LEU 65 far 0 71 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.44 A increased from 4.18 A): 2 out of 4 assignments used, quality = 0.83: H LEU 65 + HG LEU 65 OK 75 89 85 100 1.6-4.7 4.8=77, 2384/3.0=72, 2382/3.0=72, 2408/2.1=56...(17) H LEU 65 + HG LEU 365 OK 33 89 45 82 0.7-4.9 935=26, 2400/2.1=26, 2408/2.1=25, 4.7/2363=17...(10) HE ARG 44 - HG LEU 365 far 0 95 0 - 4.9-13.9 HE ARG 44 - HG LEU 65 far 0 95 0 - 4.9-11.5 Violated in 0 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 2 out of 11 assignments used, quality = 0.46: HA PHE 92 + QD1 LEU 65 OK 27 100 30 91 1.5-4.3 3230=40, 3.0/2401=27, 3.0/8285=22, 3229/2.1=16...(20) HA PHE 92 + QD1 LEU 365 OK 26 100 30 87 2.3-5.2 3230=37, 3.7/2395=25, 3.0/8285=18, 3.0/2401=13...(22) HA GLN 91 - QD1 LEU 365 far 0 85 0 - 3.6-5.9 HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.3-6.5 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 4.8-7.3 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 5.2-8.5 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.2-10.8 HA ARG 46 - QD1 LEU 365 far 0 99 0 - 8.7-12.9 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 9.1-12.9 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 9.1-11.6 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 10.0-14.0 Violated in 8 structures by 0.15 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 2 out of 6 assignments used, quality = 0.52: QD PHE 92 + QD1 LEU 365 OK 38 92 45 92 2.9-4.9 2402/2.1=54, 2.4/8285=23, 3.7/2394=23, 4.5/2401=10...(26) QD PHE 92 + QD1 LEU 65 OK 22 92 28 88 2.0-4.6 2.4/8285=28, 3.7/8288=26, 4.5/2401=21, 2.4/8286=14...(23) H LEU 96 - QD1 LEU 65 far 0 100 0 - 3.7-9.7 H LEU 96 - QD1 LEU 365 far 0 100 0 - 6.2-9.0 HE22 GLN 59 - QD1 LEU 365 far 0 85 0 - 7.0-9.7 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 7.5-10.6 Violated in 5 structures by 0.06 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 0 out of 6 assignments used, quality = 0.00: QD PHE 50 + QD1 LEU 65 far 17 100 18 - 1.9-5.5 QD PHE 50 + QD1 LEU 365 far 5 100 5 - 1.6-6.7 QE PHE 92 + QD1 LEU 365 far 2 76 3 - 3.3-6.1 QE PHE 92 + QD1 LEU 65 far 0 76 0 - 3.9-5.9 HD2 HIS 51 + QD1 LEU 65 far 0 97 0 - 7.6-12.8 HD2 HIS 51 + QD1 LEU 365 far 0 97 0 - 8.4-11.9 Violated in 13 structures by 0.24 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 = 0.93: QE PHE 47 + QD1 LEU 65 OK 90 100 90 100 2.7-4.8 318=70, 2405/2.1=56, 315/3.1=54, ~2404=46...(20) QE PHE 47 + QD1 LEU 365 OK 29 100 33 88 3.4-5.2 318=26, 2.2/292=18, 2391/2.1=15, 315/179=14...(20) H GLU 67 - QD1 LEU 365 far 2 83 3 - 3.9-7.4 H GLU 67 - QD1 LEU 65 far 0 83 0 - 4.8-6.1 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 5.8-9.8 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 6.7-9.6 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.2-13.1 Violated in 1 structures by 0.02 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 0 out of 4 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 65 far 5 98 5 - 4.0-5.3 QD PHE 47 + QD1 LEU 365 far 0 98 0 - 4.6-6.7 HE21 GLN 105 + QD1 LEU 65 far 0 100 0 - 7.6-14.3 HE21 GLN 105 + QD1 LEU 365 far 0 100 0 - 9.0-14.8 Violated in 18 structures by 0.45 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 5 out of 9 assignments used, quality = 0.98: H LEU 62 + QD1 LEU 65 OK 83 90 93 99 1.8-4.0 887=46, 3.0/2368=46, 3.6/1598=43, 4.4/2361=30...(25) H GLN 64 + QD1 LEU 65 OK 56 99 58 99 2.3-4.8 181/4.7=52, 208/4.9=32, 180/906=29, 2389/3.1=28...(22) H LEU 62 + QD1 LEU 365 OK 40 90 50 89 1.4-4.4 887=24, 3.0/2368=24, 4.4/2361=22, 3.6/1598=19...(20) H GLN 64 + QD1 LEU 365 OK 34 99 48 72 1.0-4.7 181/2400=19, 180/906=14, 208/946=11, 6.8/2368=8...(15) H LEU 93 + QD1 LEU 365 OK 24 100 28 89 3.0-7.6 3.6/2394=34, 4.6/2395=32, 4.7/8285=20, 4.6/2401=15...(17) H LEU 93 - QD1 LEU 65 far 5 100 5 - 3.9-6.5 H LEU 45 - QD1 LEU 65 far 0 71 0 - 8.0-10.7 H LEU 45 - QD1 LEU 365 far 0 71 0 - 8.9-12.6 HE1 HIS 51 - QD1 LEU 365 far 0 78 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 4.18 A increased from 3.93 A): 2 out of 4 assignments used, quality = 0.91: H LEU 65 + QD1 LEU 65 OK 84 89 95 100 1.4-3.9 4.7=71, 2384/3.1=64, 2382/3.1=63, 2408/2.1=52...(23) H LEU 65 + QD1 LEU 365 OK 40 89 50 91 1.7-4.2 936=26, 2408/2.1=23, 6.9/8283=21, 2393/2.1=20...(17) HE ARG 44 - QD1 LEU 65 far 2 95 3 - 3.9-10.8 HE ARG 44 - QD1 LEU 365 far 0 95 0 - 4.3-12.5 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.90: H PHE 92 + QD1 LEU 65 OK 84 99 85 99 1.8-4.8 1170=55, 3.0/8288=41, 1171/2.1=35, 4.0/8285=26...(23) H PHE 92 + QD1 LEU 365 OK 42 99 43 98 1.2-5.1 3.0/2394=37, 1166/1598=33, 4.5/2395=30, 3.6/3219=29...(24) Violated in 3 structures by 0.05 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.34: QD PHE 92 + QD2 LEU 365 OK 34 92 40 93 3.2-6.9 2395/2.1=53, ~8285=19, ~3233=18, 3.7/3229=12...(24) QD PHE 92 - QD2 LEU 65 far 11 92 13 - 2.9-6.0 H LEU 96 - QD2 LEU 65 far 0 100 0 - 4.9-9.4 H LEU 96 - QD2 LEU 365 far 0 100 0 - 5.1-9.2 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 6.7-10.7 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 7.3-11.3 Violated in 15 structures by 1.33 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 4.56 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.85: QD PHE 50 + QD2 LEU 65 OK 85 100 85 100 1.8-4.0 281=100, 2.5/2359=83, 2.2/272=82, 2.5/2011=75...(11) QD PHE 50 - QD2 LEU 365 far 17 100 18 - 2.8-5.8 QE PHE 92 - QD2 LEU 365 far 4 76 5 - 3.7-7.9 QE PHE 92 - QD2 LEU 65 far 0 76 0 - 4.7-7.2 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 7.5-10.6 HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 7.9-11.4 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 4 assignments used, quality = 0.91: QD PHE 47 + QD2 LEU 65 OK 91 98 93 100 1.8-4.7 303=74, 2.2/2405=56, 2386/793=56, 302/3.1=45...(13) QD PHE 47 - QD2 LEU 365 far 10 98 10 - 3.8-6.6 HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 7.7-15.4 HE21 GLN 105 - QD2 LEU 365 far 0 100 0 - 8.0-15.1 Violated in 1 structures by 0.01 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.99 A increased from 3.75 A): 2 out of 7 assignments used, quality = 0.92: QE PHE 47 + QD2 LEU 65 OK 90 100 90 100 1.3-4.6 2.2/2404=61, 319=60, 2397/2.1=49, 315/3.1=48...(20) QE PHE 47 + QD2 LEU 365 OK 23 100 28 83 1.9-5.2 318/2.1=17, 319=15, 2.2/291=13, 2391/2.1=12...(20) H GLU 67 - QD2 LEU 365 poor 16 83 30 64 2.9-6.9 3.8/8296=25, 4.5/8295=14, 957/2.1=13, 4.6/947=10...(11) H GLU 67 - QD2 LEU 65 far 2 83 3 - 4.1-6.1 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 5.6-10.0 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 7.5-9.3 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.9-13.3 Violated in 1 structures by 0.02 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.50 A increased from 5.39 A): 5 out of 10 assignments used, quality = 0.91: H ALA 63 + QD2 LEU 65 OK 52 95 55 99 2.9-6.1 202/4.7=65, 906/2.1=57, 180/7.7=36, 5.1/2374=33...(10) H ALA 63 + QD2 LEU 365 OK 41 95 50 86 1.5-3.3 5.1/2374=34, 906/2.1=27, 202/937=22, 6.2/1597=17...(15) H GLU 90 + QD2 LEU 65 OK 35 99 35 100 3.8-8.0 1147/2.1=99, 6.5/3140=41, 403/1153=38, 406/2409=28...(11) H GLU 90 + QD2 LEU 365 OK 35 99 35 99 3.3-9.8 1148/2.1=96, 402/319=45, 403/1153=34, 7.6/8296=20...(9) H HIS 51 + QD2 LEU 65 OK 23 90 25 100 4.5-6.4 4.5/281=82, 4.6/2359=74, 76/272=70, 4.6/2011=69...(6) H HIS 51 - QD2 LEU 365 far 0 90 0 - 6.0-9.2 H ALA 117 - QD2 LEU 65 far 0 85 0 - 7.6-12.9 H THR 56 - QD2 LEU 365 far 0 71 0 - 9.2-13.7 H ALA 117 - QD2 LEU 365 far 0 85 0 - 9.6-13.1 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.50 A increased from 5.13 A): 5 out of 9 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 85 100 85 100 1.6-5.4 181/4.7=79, 208/4.9=53, 6.3/793=53, 909/7.0=45...(23) H LEU 62 + QD2 LEU 65 OK 83 98 85 100 1.7-5.7 887/2.1=60, 3.6/1597=45, ~2368=44, 4.4/2374=38...(21) H LEU 62 + QD2 LEU 365 OK 54 98 58 97 2.3-4.7 4.4/2374=39, 887/2.1=32, 186/2402=30, 3.6/1597=29...(20) H GLN 64 + QD2 LEU 365 OK 44 100 50 89 1.0-3.0 181/2408=27, 7.4/2374=19, 208/947=17, 180/2406=15...(16) H LEU 93 + QD2 LEU 365 OK 31 100 33 96 3.9-8.6 4.6/2402=71, 3.6/3229=22, 4.6/1171=19, 8.4/1711=18...(15) H LEU 93 - QD2 LEU 65 far 5 100 5 - 3.7-7.5 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.0-10.2 H LEU 45 - QD2 LEU 365 far 0 87 0 - 9.0-12.2 HE1 HIS 51 - QD2 LEU 365 far 0 60 0 - 9.7-14.0 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 2 out of 4 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 82 89 93 100 1.2-4.2 3.0/793=72, 4.7=65, 2384/3.1=60, 2382/3.1=60...(16) H LEU 65 + QD2 LEU 365 OK 37 89 48 88 1.2-4.3 937=25, 2400/2.1=22, 2393/2.1=19, 3.0/8298=14...(17) HE ARG 44 - QD2 LEU 365 far 0 95 0 - 4.3-12.0 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 5.1-11.1 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.97: H PHE 92 + QD2 LEU 65 OK 94 99 95 100 1.6-5.0 1171=68, 2401/2.1=64, 3158/3140=43, 3.0/3229=42...(20) H PHE 92 + QD2 LEU 365 OK 45 99 45 100 1.8-6.7 4.5/2402=65, 1166/1597=36, 413/1153=33, ~2394=33...(23) Violated in 1 structures by 0.04 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.0 2.1=100 QB ARG 66 - QG ARG 366 far 15 100 15 - 2.0-6.0 HG2 GLN 91 - QG ARG 366 far 0 83 0 - 3.8-10.3 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 6.1-10.8 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 6.4-10.2 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 8.3-13.0 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 2 out of 5 assignments used, quality = 0.91: QG2 VAL 88 + QG ARG 66 OK 85 100 85 100 1.6-3.4 8234/3.4=75, 3144=67, 3145/2.1=61, 2.1/8198=44...(11) QG2 VAL 88 + QG ARG 366 OK 41 100 48 87 1.8-4.8 3144=32, 2425/2.1=26, 3150/2.5=26, ~3139=20...(12) QG1 VAL 119 - QG ARG 366 far 0 78 0 - 9.2-15.1 Violated in 6 structures by 0.12 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.47 A increased from 4.60 A): 2 out of 12 assignments used, quality = 0.93: QG1 VAL 88 + QG ARG 66 OK 87 100 88 100 3.2-4.8 2430/3.4=86, ~8234=69, 2.1/2411=65, ~3844=62...(18) QG1 VAL 88 + QG ARG 366 OK 48 100 50 96 2.8-6.6 ~3139=34, 2.1/2411=32, 2426/2.1=30, ~3150=26...(15) QD2 LEU 86 - QG ARG 366 far 9 92 10 - 4.3-8.4 ?HB3 LEU 73 - QG ARG 366 far 7 100 8 - 4.6-8.2 QD2 LEU 86 - QG ARG 66 far 2 92 3 - 5.2-10.0 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 7.4-10.3 QG2 VAL 77 - QG ARG 366 far 0 85 0 - 7.7-10.8 QG2 VAL 77 - QG ARG 66 far 0 85 0 - 8.7-12.4 QD2 LEU 118 - QG ARG 366 far 0 97 0 - 8.8-17.2 QG1 VAL 77 - QG ARG 66 far 0 100 0 - 9.3-11.2 QD1 LEU 118 - QG ARG 366 far 0 65 0 - 9.7-16.9 Violated in 2 structures by 0.02 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 3 out of 12 assignments used, quality = 0.88: QD1 LEU 65 + QG ARG 66 OK 67 100 68 99 2.5-5.9 4.9/942=72, 6.7=55, 2427/2.1=33, 957/4.5=33...(14) QD1 LEU 65 + QG ARG 366 OK 47 100 48 100 2.3-7.2 8283=99, 8282/8198=46, ~8296=38, 2.1/8295=31...(21) QD1 LEU 87 + QG ARG 366 OK 31 96 48 68 2.9-5.7 ~8226=43, 2427/2.1=15, 6.6/2411=15, 6.6/2412=13...(7) QD1 LEU 87 - QG ARG 66 far 14 96 15 - 4.6-8.0 QD1 LEU 84 - QG ARG 366 far 12 96 13 - 4.0-8.0 ?HB3 LEU 73 - QG ARG 366 far 7 96 8 - 4.6-8.2 QD1 LEU 84 - QG ARG 66 far 5 96 5 - 5.1-7.7 QD2 LEU 89 - QG ARG 66 far 5 93 5 - 4.9-9.4 QD2 LEU 89 - QG ARG 366 far 0 93 0 - 5.6-10.1 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 8.7-13.0 QD2 LEU 45 - QG ARG 66 far 0 78 0 - 9.8-13.1 Violated in 7 structures by 0.10 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 2 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 HD3 ARG 66 + QG ARG 366 OK 23 100 28 85 2.0-7.4 1.8/2416=21, 2428/2.1=15, 1292/3.3=15, 2439/942=14...(18) HB3 PHE 47 - QG ARG 366 far 10 99 10 - 3.4-8.3 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 6.1-9.3 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 6.4-10.4 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 2 out of 9 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 ARG 66 + QG ARG 366 OK 34 100 40 85 1.6-7.0 188/2.1=17, 184/3.3=16, 1.8/2415=14, 3150/3144=12...(21) HA CYS 69 - QG ARG 366 lone 1 73 35 3 2.4-5.7 HA CYS 69 - QG ARG 66 far 0 73 0 - 5.9-9.2 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 6.8-10.1 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 7.6-12.4 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 7.6-10.7 HE2 LYS 80 - QG ARG 366 far 0 97 0 - 9.2-15.6 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-3.4 3.4=100 HA ARG 66 + QG ARG 366 OK 42 100 45 93 1.6-4.7 6.3/8283=27, 183=26, 8234/2411=19, 184/2.5=18...(23) HA LEU 62 - QG ARG 66 far 2 78 3 - 4.2-6.2 HA GLU 113 - QG ARG 366 far 0 100 0 - 4.4-12.8 HA LEU 62 - QG ARG 366 far 0 78 0 - 5.2-8.3 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 5.6-12.5 HA LYS 80 - QG ARG 66 far 0 95 0 - 6.4-10.7 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 6.9-11.1 HA LYS 80 - QG ARG 366 far 0 95 0 - 7.1-13.1 HA GLU 113 - QG ARG 66 far 0 100 0 - 7.2-12.4 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 7 assignments used, quality = 0.78: HA ALA 63 + QG ARG 66 OK 65 100 85 77 2.2-4.9 2421/2.5=47, 2422/2.5=46, 205/6.9=11, 9.0/2413=8 HA GLN 64 + QG ARG 66 OK 37 76 68 71 3.7-5.7 6.8/942=36, 2421/2.5=15, 6.5/2413=15, 1340/8.7=13...(7) HA ALA 63 - QG ARG 366 far 12 100 13 - 4.4-7.7 HA GLU 85 - QG ARG 366 far 7 73 10 - 4.5-9.4 HA GLU 85 - QG ARG 66 poor 6 73 33 26 1.8-6.7 3151/2411=25 HA GLN 64 - QG ARG 366 far 2 76 3 - 4.5-9.4 HA GLU 114 - QG ARG 366 far 0 97 0 - 7.5-16.8 Violated in 6 structures by 0.14 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 9 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 1.9-3.3 3.2=100 QB ARG 66 - HD3 ARG 366 far 17 100 18 - 1.6-6.6 HB2 LYS 80 - HD2 ARG 378 far 3 60 5 - 2.7-9.8 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 6.4-13.0 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 6.5-13.0 HG2 GLN 91 - HD3 ARG 366 far 0 83 0 - 6.6-11.7 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 7.9-12.9 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 8.4-11.7 HB3 PRO 109 - HD3 ARG 366 far 0 63 0 - 9.3-18.1 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 18 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HD3 ARG 366 far 10 100 10 - 2.0-7.4 HG2 LYS 80 - HD2 ARG 378 far 2 35 5 - 3.6-8.9 QG ARG 74 - HD2 ARG 78 far 2 68 3 - 3.4-9.3 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 4.6-14.3 QB ALA 43 - HD3 ARG 366 far 0 90 0 - 5.2-10.7 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 5.4-13.4 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 6.4-11.7 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 7.2-12.5 QG ARG 74 - HD3 ARG 366 far 0 99 0 - 7.3-11.1 HG2 LYS 80 - HD3 ARG 366 far 0 60 0 - 7.4-15.1 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 8.0-13.7 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 8.3-12.8 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 9.6-13.3 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.6-12.9 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 = 0.58: HA ALA 63 + HD3 ARG 66 OK 58 100 70 84 2.5-7.0 2422/1.8=61, 2418/2.5=49, 4.8/1289=9, 205/8.9=8 HA GLN 64 - HD3 ARG 66 poor 19 87 33 67 3.8-8.0 2418/2.5=28, 6.8/2439=27, 2422/1.8=18, 8.7/1292=16...(6) HA ALA 63 - HD3 ARG 366 far 17 100 18 - 3.6-9.2 HA GLU 85 - HD3 ARG 66 poor 17 60 28 - 1.7-8.8 HA GLU 85 - HD3 ARG 366 far 9 60 15 - 4.0-9.2 HA ARG 74 - HD2 ARG 78 far 1 34 3 - 5.2-8.5 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 5.8-10.6 HA ARG 74 - HD2 ARG 378 far 0 34 0 - 6.9-14.4 HA GLU 114 - HD3 ARG 366 far 0 92 0 - 7.2-17.3 HA ARG 74 - HD3 ARG 366 far 0 57 0 - 8.5-13.6 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 9.0-13.5 Violated in 8 structures by 0.34 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.50 A increased from 4.82 A): 1 out of 10 assignments used, quality = 0.55: HA ALA 63 + HD2 ARG 66 OK 55 100 65 85 3.0-6.2 2421/1.8=62, 2418/2.5=49, 4.8/1290=9, 205/8.9=8...(6) HA GLU 85 - HD2 ARG 66 poor 17 60 28 - 1.9-7.8 HA GLN 64 - HD2 ARG 66 poor 16 87 25 74 4.1-7.5 6.8/2441=29, 2418/2.5=28, 2421/1.8=20, 8.7/184=17...(8) HA GLU 85 - HD2 ARG 366 far 9 60 15 - 4.1-9.6 HA GLN 64 - HD2 ARG 366 far 4 87 5 - 5.1-10.6 HA ALA 63 - HD2 ARG 366 lone 4 100 28 14 2.6-8.2 2418/2416=10, 9.0/2360=3 HA ARG 74 - HD2 ARG 78 far 1 32 3 - 5.2-8.5 HA ARG 74 - HD2 ARG 378 far 0 32 0 - 6.9-14.4 HA ARG 74 - HD2 ARG 366 far 0 57 0 - 8.4-13.2 HA GLU 114 - HD2 ARG 366 far 0 92 0 - 8.8-16.7 Violated in 8 structures by 0.24 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-2.7 3.2=100 QB ARG 66 - HD2 ARG 366 poor 20 100 20 - 1.3-6.2 HB2 LYS 80 - HD2 ARG 378 far 3 57 5 - 2.7-9.8 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 5.6-12.4 HG2 GLN 91 - HD2 ARG 366 far 0 83 0 - 6.1-11.1 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 8.0-14.0 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 8.1-12.7 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 18 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 66 - HD2 ARG 366 far 17 100 18 - 1.6-7.0 QG ARG 74 - HD2 ARG 78 far 2 66 3 - 3.4-9.3 HG2 LYS 80 - HD2 ARG 378 far 1 34 3 - 3.6-8.9 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 4.6-11.1 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 5.4-13.4 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 6.3-13.9 HG2 LYS 80 - HD2 ARG 366 far 0 60 0 - 6.9-16.7 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 7.2-12.5 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 7.8-11.4 QG ARG 74 - HD2 ARG 366 far 0 99 0 - 8.0-11.9 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 8.7-11.8 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 8.8-13.7 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 9.0-12.3 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 2 out of 4 assignments used, quality = 0.92: QG2 VAL 88 + QB ARG 66 OK 87 100 88 100 1.3-3.5 8234/2.5=78, 3145=67, 3144/2.1=40, 944/941=39...(17) QG2 VAL 88 + QB ARG 366 OK 41 100 50 83 1.5-4.2 3145=27, 3.2/3139=21, 2411/2.1=19, 3150/3.2=19...(14) Violated in 5 structures by 0.06 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 4.82 A increased from 3.86 A): 2 out of 10 assignments used, quality = 0.91: QG1 VAL 88 + QB ARG 66 OK 85 100 85 100 1.9-5.3 2430/2.5=84, ~8234=69, 2.1/3145=65, 8198/2.1=60...(22) QG1 VAL 88 + QB ARG 366 OK 42 100 45 93 2.7-5.5 3.2/3139=34, 2.1/2425=30, 2412/2.1=22, ~2411=20...(15) QD2 LEU 86 - QB ARG 66 far 11 92 13 - 4.1-8.7 QD2 LEU 86 - QB ARG 366 far 9 92 10 - 4.6-8.2 QG2 VAL 77 - QB ARG 66 far 0 85 0 - 7.8-10.9 QG1 VAL 77 - QB ARG 66 far 0 100 0 - 8.0-9.6 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 8.3-11.7 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 8.4-10.2 Violated in 1 structures by 0.02 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 5.50 A increased from 4.41 A): 4 out of 12 assignments used, quality = 0.97: QD1 LEU 65 + QB ARG 66 OK 85 100 85 100 3.4-5.5 4.9/941=79, 6.3=67, ~943=41, ~947=38...(14) QD1 LEU 65 + QB ARG 366 OK 50 100 50 100 1.6-5.8 8283/2.1=98, 2.1/8296=31, 946/3.1=28, ~8295=27...(20) QD1 LEU 87 + QB ARG 366 OK 40 96 50 83 3.2-5.2 ~8226=50, 6.3/3139=24, 5.0/2448=19, 2413/2.1=17...(9) QD1 LEU 87 + QB ARG 66 OK 29 96 38 80 3.3-6.4 6.6/3145=33, 5.0/2448=32, 6.6/2426=28, ~8226=20...(6) QD2 LEU 89 - QB ARG 366 far 12 93 13 - 5.3-8.9 QD2 LEU 89 - QB ARG 66 far 5 93 5 - 4.7-9.0 QD1 LEU 84 - QB ARG 366 far 2 96 3 - 4.7-7.4 QD1 LEU 84 - QB ARG 66 lone 0 96 30 1 3.5-6.1 QD2 LEU 45 - QB ARG 66 far 0 78 0 - 8.9-12.6 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 2 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 HD3 ARG 66 + QB ARG 366 OK 21 100 28 78 1.6-6.6 1.8/188=16, 1292/2.5=11, 2439/3.1=11, ~2416=11...(18) HB3 PHE 47 - QB ARG 366 far 0 99 0 - 4.9-8.1 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.7-10.0 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.1-8.3 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 6.9-9.6 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.82 A increased from 3.40 A): 1 out of 8 assignments used, quality = 0.87: QG2 VAL 88 + HA ARG 66 OK 87 100 88 100 1.6-4.0 8234=99, 2.1/2430=64, 3145/2.5=49, 944/3.0=41...(17) QG2 VAL 88 - HA ARG 366 far 5 100 5 - 3.3-6.2 QG2 VAL 88 - HA GLU 413 far 3 57 5 - 3.4-10.0 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 4.6-12.6 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 5.9-8.6 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 6.7-10.1 Violated in 4 structures by 0.02 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 22 assignments used, quality = 0.27: QG1 VAL 88 + HA ARG 66 OK 27 100 28 100 2.0-5.8 2.1/8234=92, 8198/3.4=38, 945/3.0=35, 2426/2.5=34...(20) QG1 VAL 88 - HA GLU 413 far 7 58 13 - 2.8-7.9 QD1 LEU 118 - HA GLU 413 far 5 31 15 - 3.8-13.9 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 4.6-8.2 QG1 VAL 88 - HA ARG 366 far 0 100 0 - 4.8-7.2 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 4.9-9.4 QG1 VAL 88 - HA GLU 113 far 0 58 0 - 5.1-8.4 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 5.3-9.2 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 5.5-13.7 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 5.8-7.7 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 7.2-17.0 QD1 ILE 100 - HA GLU 413 far 0 34 0 - 8.0-13.8 QG2 VAL 77 - HA ARG 66 far 0 85 0 - 8.7-12.5 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.8-11.7 QG1 VAL 77 - HA ARG 66 far 0 100 0 - 9.1-10.7 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 9.3-13.4 QD2 LEU 86 - HA GLU 413 far 0 48 0 - 9.3-12.6 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 9.4-11.0 QG2 VAL 77 - HA ARG 366 far 0 85 0 - 9.8-12.4 QG2 ILE 100 - HA GLU 413 far 0 57 0 - 9.8-15.6 Violated in 12 structures by 0.55 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 0 out of 16 assignments used, quality = 0.00: QD1 LEU 65 + HA ARG 366 far 12 100 13 - 3.0-7.4 QD1 LEU 65 + HA ARG 66 far 5 100 5 - 3.8-5.9 QD1 LEU 87 + HA ARG 66 far 5 96 5 - 2.9-7.0 QD1 LEU 87 + HA ARG 366 far 5 96 5 - 3.8-5.3 QD2 LEU 89 + HA GLU 413 far 2 49 5 - 3.7-9.1 QD1 LEU 84 + HA ARG 66 far 0 96 0 - 4.4-7.2 QD1 LEU 65 + HA GLU 413 far 0 58 0 - 4.6-9.9 QD2 LEU 89 + HA GLU 113 far 0 49 0 - 4.7-6.8 QD1 LEU 65 + HA GLU 113 far 0 58 0 - 5.7-10.4 QD2 LEU 89 + HA ARG 66 far 0 93 0 - 6.3-10.0 QD1 LEU 84 + HA ARG 366 far 0 96 0 - 6.3-8.5 QD2 LEU 89 + HA ARG 366 far 0 93 0 - 7.1-10.0 QD2 LEU 45 + HA ARG 66 far 0 78 0 - 8.4-12.6 QD1 LEU 87 + HA GLU 413 far 0 51 0 - 9.3-14.4 Violated in 17 structures by 0.42 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 3 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.4-4.3 4.5=100 QE PHE 47 + QG ARG 366 OK 41 87 48 99 1.3-5.4 2.2/307=90, 318/8283=40, 2437/2.1=20, 308/2.5=17...(22) H GLU 67 + QG ARG 366 OK 35 100 40 88 2.5-6.3 2468/2459=39, 7.6/8283=27, 3.6/2417=22, 949/2.5=16...(12) QE PHE 47 - QG ARG 66 poor 20 87 23 - 3.9-7.8 HZ2 TRP 72 - QG ARG 366 poor 18 78 50 46 2.1-5.0 138/6.1=31, 2437/2.1=6, 2438/3.3=6, 3095/2413=4...(8) HH2 TRP 72 - QG ARG 366 poor 10 97 45 22 2.2-5.5 205/2413=5, 2434/2.5=4, ~2437=4, 2437/2.1=3...(6) HH2 TRP 72 - QG ARG 66 far 0 97 0 - 5.7-8.1 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 6.3-9.2 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 2 assignments used, quality = 0.00: HE22 GLN 64 + HD3 ARG 366 far 0 89 0 - 7.7-15.0 HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 7.7-13.3 Violated in 20 structures by 5.52 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 3 out of 7 assignments used, quality = 0.82: H GLU 67 + HD3 ARG 66 OK 66 98 68 100 3.1-6.4 953/2.5=80, 6.0=75, 949/1.8=59, 210/6.3=50...(11) H GLU 67 + HD3 ARG 366 OK 28 98 40 71 1.8-7.0 3.6/1292=21, 949/1.8=20, 210/2439=19, 3.8/2428=15...(7) QE PHE 47 + HD3 ARG 366 OK 27 63 48 92 1.4-6.9 ~307=73, 2437/3.2=19, 2436/1.8=18, 2432/2.5=15...(14) HH2 TRP 72 - HD3 ARG 366 lone 8 100 43 18 2.3-7.1 ~2432=5, 2436/1.8=4, 2432/2.5=4, ~2437=3 QE PHE 47 - HD3 ARG 66 far 5 63 8 - 5.2-8.9 HH2 TRP 72 - HD3 ARG 66 far 2 100 3 - 5.4-10.4 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 7.6-14.2 Violated in 6 structures by 0.11 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 8.2-12.9 HE22 GLN 64 + HD2 ARG 366 far 0 89 0 - 8.6-15.1 Violated in 20 structures by 5.28 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 3 out of 10 assignments used, quality = 0.93: H GLU 67 + HD2 ARG 66 OK 85 100 85 100 1.7-5.8 953/2.5=81, 6.0=75, 3.6/184=51, 210/6.3=51...(12) QE PHE 47 + HD2 ARG 366 OK 33 76 48 92 2.0-6.8 ~307=73, 2437/3.2=19, 308/1.8=18, 2432/2.5=16...(16) H GLU 67 + HD2 ARG 366 OK 28 100 35 81 3.2-7.1 3.6/184=24, 949=22, 4.5/2416=18, 2434/1.8=17...(11) QE PHE 47 - HD2 ARG 66 poor 17 76 23 - 4.7-8.0 HZ2 TRP 72 - HD2 ARG 366 poor 16 65 25 - 2.6-6.9 HH2 TRP 72 - HD2 ARG 366 poor 7 99 35 20 2.1-7.0 2434/1.8=5, ~2432=5, 2432/2.5=4, ~2437=3 HH2 TRP 72 - HD2 ARG 66 far 2 99 3 - 5.4-9.0 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 6.9-9.8 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 7.6-14.2 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.7-15.9 Violated in 2 structures by 0.01 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 1.7-4.0 3.8=100 QE PHE 47 + QB ARG 366 OK 32 76 50 85 1.4-4.3 ~307=51, 3154/3139=15, 209/941=11, 2432/2.1=10...(19) QE PHE 47 - QB ARG 66 far 9 76 13 - 3.3-6.8 HZ2 TRP 72 - QB ARG 366 poor 9 65 40 34 2.0-4.8 138/5.2=21, 2438/2.5=5, 2432/2.1=5, 3095/2427=2...(7) H GLU 67 - QB ARG 366 far 7 100 8 - 3.5-7.4 HH2 TRP 72 - QB ARG 366 lone 5 99 35 15 2.9-5.6 205/2427=3, ~2432=3, ~2438=3, 2432/2.1=3...(6) HH2 TRP 72 - QB ARG 66 far 2 99 3 - 4.0-6.5 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 5.4-7.9 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 2.4-3.5 3.6=100 QE PHE 47 + HA ARG 66 OK 38 76 63 79 1.9-6.3 315/6.1=21, 93/5.4=17, 318/6.3=17, 209/3.0=15...(13) QE PHE 47 + HA ARG 366 OK 28 76 48 79 3.4-4.8 ~307=41, 2437/2.5=16, 209/2.9=12, 2432/3.3=10...(17) HH2 TRP 72 - HA ARG 366 far 17 99 18 - 4.0-6.3 HZ2 TRP 72 - HA ARG 366 poor 14 65 45 46 3.1-4.9 138/5.3=23, 192/8226=18, 2437/2.5=4, 2432/3.3=4...(7) H GLU 67 - HA ARG 366 far 10 100 10 - 3.7-8.3 HH2 TRP 72 - HA ARG 66 far 10 99 10 - 3.7-5.7 HZ2 TRP 72 - HA ARG 66 far 0 65 0 - 4.7-6.8 H GLU 67 - HA GLU 413 far 0 57 0 - 7.3-16.3 QE PHE 47 - HA GLU 413 far 0 37 0 - 8.5-13.7 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): 2 out of 6 assignments used, quality = 0.90: H ARG 66 + HD3 ARG 66 OK 85 100 85 100 1.7-4.1 941/3.2=95, 942/2.5=95, 940/1.8=63, 6.3=51...(15) H ARG 66 + HD3 ARG 366 OK 36 100 40 89 2.3-6.5 940/1.8=22, 2443/2.5=22, 3.0/1292=20, ~184=17...(17) H GLU 81 - HD2 ARG 378 far 2 39 5 - 3.7-11.8 H GLU 81 - HD2 ARG 78 far 0 39 0 - 6.8-11.7 H GLU 81 - HD3 ARG 66 far 0 65 0 - 7.5-12.1 H GLU 81 - HD3 ARG 366 far 0 65 0 - 8.4-13.2 Violated in 4 structures by 0.05 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 19 57 33 - 1.4-7.1 H VAL 88 + HD3 ARG 66 far 9 57 15 - 3.7-7.1 Violated in 19 structures by 2.70 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 2 out of 6 assignments used, quality = 0.98: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.1-3.4 941/3.2=92, 942/2.5=91, 940=63, 2439/1.8=55...(17) H ARG 66 + HD2 ARG 366 OK 32 97 35 94 1.1-6.1 2439/1.8=23, 3.0/184=23, 940=22, 2443/2.5=21...(21) H GLU 81 - HD2 ARG 378 far 1 46 3 - 3.7-11.8 H GLU 81 - HD2 ARG 78 far 0 46 0 - 6.8-11.7 H GLU 81 - HD2 ARG 66 far 0 78 0 - 8.8-12.1 H GLU 81 - HD2 ARG 366 far 0 78 0 - 9.1-13.6 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 2 out of 4 assignments used, quality = 0.98: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.2-3.3 4.3=100 H ARG 66 + QG ARG 366 OK 34 97 38 93 2.3-5.4 4.9/8283=43, 3.0/2417=19, 2439/2.5=16, 940/2.5=15...(23) H GLU 81 - QG ARG 66 far 0 78 0 - 6.1-9.1 H GLU 81 - QG ARG 366 far 0 78 0 - 8.3-12.3 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 5 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.4-2.9 3.0=100 H ARG 66 - HA ARG 366 far 2 97 3 - 3.5-7.3 H ARG 66 - HA GLU 413 far 0 53 0 - 5.5-13.5 H ARG 66 - HA GLU 113 far 0 53 0 - 8.0-13.7 H GLU 81 - HA ARG 66 far 0 78 0 - 8.2-11.7 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.86 A increased from 4.09 A): 2 out of 9 assignments used, quality = 0.72: H LEU 68 + HA ARG 66 OK 51 99 53 99 3.7-5.5 217/3.6=75, 973/5.3=56, 6.5=43, 959/8158=33...(10) H ALA 116 + HA GLU 113 OK 43 48 90 100 3.4-5.0 2.9/1623=77, 533/575=54, 544/2.9=53, ~1663=34...(14) H ALA 116 - HA GLU 413 far 7 48 15 - 3.2-10.9 H LEU 89 - HA ARG 66 far 7 95 8 - 4.4-8.0 H LEU 89 - HA ARG 366 far 0 95 0 - 5.3-7.9 H LEU 68 - HA ARG 366 far 0 99 0 - 5.3-9.7 H LEU 89 - HA GLU 413 far 0 50 0 - 5.4-9.1 H LEU 89 - HA GLU 113 far 0 50 0 - 7.9-10.6 H GLN 101 - HA GLU 413 far 0 35 0 - 9.2-19.8 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.1-3.0 3.3=100 H ARG 66 - QB ARG 366 far 15 97 15 - 3.4-5.9 H GLU 81 - QB ARG 66 far 0 78 0 - 5.8-9.0 H GLU 81 - QB ARG 366 far 0 78 0 - 9.4-11.7 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 = 0.49: H VAL 88 + QB ARG 66 OK 35 57 70 87 1.8-5.7 4.0/3145=58, 4.0/2426=47, 3.0/3139=28, 1120/6.2=7...(7) H VAL 88 + QB ARG 366 OK 21 57 50 74 2.2-4.5 3.0/3139=43, 4.0/2425=27, 4.0/2426=23, 5.0/2427=10...(6) Violated in 11 structures by 0.33 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 4 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 - 3.6-11.2 HG3 GLU 60 - HG3 GLU 367 far 0 81 0 - 9.0-14.6 HG3 GLU 60 - HG3 GLU 67 far 0 81 0 - 9.9-13.9 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 12 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 - HG3 GLU 367 far 0 100 0 - 3.1-8.1 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 4.0-7.2 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 4.0-5.7 QB GLN 71 - HG3 GLU 367 far 0 85 0 - 5.4-11.5 HB3 GLN 64 - HG3 GLU 367 far 0 85 0 - 5.6-10.6 QG GLU 90 - HG3 GLU 367 far 0 87 0 - 6.9-13.6 QB GLN 59 - HG3 GLU 367 far 0 96 0 - 8.7-12.6 QB GLU 85 - HG3 GLU 67 far 0 100 0 - 8.7-13.6 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 9.1-15.9 HB2 GLU 60 - HG3 GLU 67 far 0 100 0 - 9.2-13.7 HG3 PRO 40 - HG3 GLU 367 far 0 97 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 1 out of 8 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.9-4.8 2463/2.5=71, 2457/1.8=70, 970/2476=54, ~2464=48...(11) QD2 LEU 68 - HG3 GLU 367 far 7 99 8 - 4.1-9.9 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 5.3-7.5 QD2 LEU 87 - HG3 GLU 367 far 0 71 0 - 5.4-8.0 HG LEU 65 - HG3 GLU 367 far 0 100 0 - 6.6-10.8 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 6.7-9.1 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 8 assignments used, quality = 0.29: HA ARG 44 + HG3 GLU 367 OK 29 81 40 89 1.2-4.9 2455/1.8=85, 5.2/1820=19, 6.3/653=13 HG2 GLN 71 - HG3 GLU 67 far 2 99 3 - 4.6-7.2 HG2 GLN 64 - HG3 GLU 367 far 2 93 3 - 4.5-10.5 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 4.7-8.2 HG2 GLN 71 - HG3 GLU 367 far 0 99 0 - 5.2-13.7 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 5.6-7.6 QB PRO 40 - HG3 GLU 367 far 0 73 0 - 6.9-9.5 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.8-12.5 Violated in 20 structures by 8.13 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 0 out of 6 assignments used, quality = 0.00: HA GLN 64 - HG3 GLU 67 poor 16 100 23 73 3.8-5.6 2454/1.8=64, 2466/2.5=20, 2418/7.4=4 HA ALA 63 - HG3 GLU 367 far 9 87 10 - 4.1-9.3 HA GLN 64 - HG3 GLU 367 far 5 100 5 - 4.2-8.1 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 7.2-9.0 HA PHE 50 - HG3 GLU 67 far 0 78 0 - 7.8-9.8 HA PHE 50 - HG3 GLU 367 far 0 78 0 - 9.3-12.2 Violated in 9 structures by 0.14 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.90 A increased from 4.36 A): 1 out of 6 assignments used, quality = 0.81: HA GLN 64 + HG2 GLU 67 OK 81 100 85 95 2.1-5.5 2453/1.8=89, 3.6/2478=38, 2466/2.5=22, 2418/7.4=4 HA ALA 63 - HG2 GLU 367 lone 1 76 28 5 4.0-9.4 ~2459=5 HA GLN 64 - HG2 GLU 367 far 0 100 0 - 5.1-9.1 HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.9-9.5 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 7.5-9.3 HA PHE 50 - HG2 GLU 367 far 0 89 0 - 8.9-11.2 Violated in 5 structures by 0.13 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HA ARG 44 - HG2 GLU 367 poor 20 81 35 71 2.0-5.4 2452/1.8=70, 2497/2458=3 HG2 GLN 64 - HG2 GLU 367 far 2 93 3 - 4.1-10.8 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 4.6-9.3 HG2 GLN 71 - HG2 GLU 67 far 0 99 0 - 4.9-8.3 HG2 GLN 64 - HG2 GLU 67 far 0 93 0 - 4.9-7.4 HG2 GLN 71 - HG2 GLU 367 far 0 99 0 - 6.1-14.7 QB PRO 40 - HG2 GLU 367 far 0 73 0 - 7.7-9.8 Violated in 19 structures by 1.20 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 0 out of 7 assignments used, quality = 0.00: QB ALA 63 + HG2 GLU 367 poor 19 71 28 - 3.3-6.6 QG ARG 66 + HG2 GLU 67 far 13 89 15 - 3.9-6.9 QG ARG 66 + HG2 GLU 367 far 0 89 0 - 4.7-9.0 QB ALA 63 + HG2 GLU 67 far 0 71 0 - 5.6-8.4 QG ARG 74 + HG2 GLU 67 far 0 96 0 - 10.0-12.4 Violated in 4 structures by 0.08 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 5.50 A increased from 4.95 A): 1 out of 8 assignments used, quality = 0.92: QD2 LEU 68 + HG2 GLU 67 OK 92 99 93 100 2.0-5.6 2451/1.8=91, 2463/2.5=82, 2.1/2458=71, 2534/2477=68...(9) HG LEU 65 - HG2 GLU 67 poor 20 100 20 - 4.8-7.6 QD2 LEU 68 - HG2 GLU 367 far 15 99 15 - 4.5-10.0 QD2 LEU 87 - HG2 GLU 367 far 4 71 5 - 4.8-8.6 HG LEU 65 - HG2 GLU 367 far 0 100 0 - 5.7-10.4 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 6.1-10.1 Violated in 3 structures by 0.03 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 1.2-4.4 2.1/2457=76, 2464/2.5=70, ~2451=65, 4.5/2477=61...(9) QD1 LEU 68 - HG2 GLU 367 poor 13 93 25 57 3.0-8.3 2497/2455=56, 2464/2.5=1 Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 - HG3 GLU 67 far 13 89 15 - 4.5-6.5 QG ARG 66 - HG3 GLU 367 poor 5 89 28 21 3.8-8.0 2417/7.0=9, 953/5.1=8, 2443/7.5=6 QB ALA 63 - HG3 GLU 367 lone 0 71 35 2 4.1-6.6 QB ALA 63 - HG3 GLU 67 far 0 71 0 - 7.0-8.3 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 9.6-11.3 Violated in 1 structures by 0.02 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 16 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 57 76 85 88 2.2-3.0 3.0=64, 1765/2465=19, ~2227=15, ~135=15...(11) HB2 PRO 58 - HB2 GLU 360 far 2 82 3 - 2.6-10.0 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 2.7-10.3 HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 3.0-5.1 HG2 GLU 67 - QB GLU 367 far 0 100 0 - 3.7-9.2 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 5.5-9.2 HG2 GLU 67 - HB3 GLN 364 far 0 68 0 - 5.7-11.5 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 5.8-8.3 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 6.5-13.1 HG2 GLU 67 - HB2 GLU 60 far 0 98 0 - 7.7-13.0 HG2 GLU 76 - QB GLU 367 far 0 96 0 - 8.1-14.3 HG3 GLU 60 - QB GLU 367 far 0 81 0 - 8.3-14.6 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 8.8-11.5 HG2 GLN 101 - HB2 GLU 360 far 0 98 0 - 8.9-13.4 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 9.8-14.6 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 24 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 - QB GLU 367 far 0 100 0 - 3.1-8.1 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 3.5-5.9 HG2 PRO 58 - HB2 GLU 360 far 0 97 0 - 3.6-11.3 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 4.0-5.7 HB2 GLN 64 - HB3 GLN 364 far 0 41 0 - 4.3-10.4 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 4.7-8.7 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.1-7.6 HG3 GLU 67 - HB3 GLN 364 far 0 67 0 - 5.6-10.6 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 6.1-10.3 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 6.1-10.5 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 6.5-10.4 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 6.5-14.1 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 7.5-10.8 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 7.6-11.0 HG3 GLU 76 - QB GLU 367 far 0 68 0 - 7.6-14.4 HG2 PRO 40 - QB GLU 367 far 0 98 0 - 7.7-10.9 HB2 PRO 38 - QB GLU 67 far 0 98 0 - 8.1-13.2 HG2 PRO 97 - HB2 GLU 60 far 0 64 0 - 8.2-12.7 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 8.6-14.6 HG3 GLU 67 - HB2 GLU 60 far 0 97 0 - 9.2-13.7 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 9.7-12.3 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 0 out of 18 assignments used, quality = 0.00: QG ARG 66 + QB GLU 67 poor 18 89 20 - 2.6-4.8 QB ALA 63 + HB3 GLN 364 far 7 41 18 - 1.8-6.5 QB ALA 63 + HB3 GLN 64 far 0 41 0 - 3.8-5.4 QB ALA 63 + HB2 GLU 360 far 0 66 0 - 3.9-8.6 QB ALA 63 + HB2 GLU 60 far 0 66 0 - 4.4-7.1 QB ALA 63 + QB GLU 367 far 0 71 0 - 4.6-6.2 QB ALA 63 + QB GLU 67 far 0 71 0 - 5.0-6.7 QG ARG 66 + QB GLU 367 far 0 89 0 - 5.0-7.5 QG ARG 66 + HB3 GLN 64 far 0 54 0 - 5.6-7.7 QG ARG 66 + HB3 GLN 364 far 0 54 0 - 6.8-10.8 QG ARG 74 + QB GLU 67 far 0 96 0 - 7.5-10.0 QG ARG 74 + QB GLU 367 far 0 96 0 - 7.8-12.9 HG12 ILE 100 + HB2 GLU 360 far 0 97 0 - 7.9-12.8 QG ARG 66 + HB2 GLU 60 far 0 84 0 - 8.9-12.0 HG12 ILE 100 + HB2 GLU 60 far 0 97 0 - 8.9-13.7 QG ARG 66 + HB2 GLU 360 far 0 84 0 - 9.6-14.8 Violated in 0 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 5.07 A increased from 4.06 A): 1 out of 19 assignments used, quality = 0.82: QD2 LEU 68 + QB GLU 67 OK 82 99 83 100 2.2-4.6 2.1/2464=73, 2451/2.5=73, 970/4.0=71, 2457/2.5=64...(12) QD2 LEU 68 - QB GLU 367 far 17 99 18 - 4.4-7.9 QD2 LEU 87 - QB GLU 367 poor 16 71 23 - 3.7-6.5 HG LEU 65 - HB3 GLN 364 far 8 68 13 - 3.5-8.1 HG LEU 65 - QB GLU 367 far 7 100 8 - 4.4-8.3 QG2 VAL 119 - HB2 GLU 360 far 5 95 5 - 3.8-11.5 HG LEU 65 - HB3 GLN 64 far 3 68 5 - 4.2-6.8 QD2 LEU 68 - HB3 GLN 64 far 3 66 5 - 4.7-7.4 ?HB3 LEU 73 - QB GLU 367 far 2 100 3 - 5.0-10.2 QD2 LEU 87 - QB GLU 67 far 2 71 3 - 4.9-8.3 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 5.7-11.5 HG LEU 65 - QB GLU 67 far 0 100 0 - 5.7-7.3 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 6.2-11.2 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 6.7-11.0 QD2 LEU 68 - HB3 GLN 364 far 0 66 0 - 6.8-10.4 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 7.0-11.2 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 8.2-12.3 QG2 VAL 119 - HB3 GLN 364 far 0 65 0 - 9.2-15.5 Violated in 7 structures by 0.09 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 1 out of 8 assignments used, quality = 0.84: QD1 LEU 68 + QB GLU 67 OK 84 100 85 99 1.9-4.3 971/4.0=57, 2.1/2463=56, 2458/2.5=39, 195/5.5=37...(11) QD1 LEU 68 - HB3 GLN 64 poor 19 67 40 70 2.4-5.7 2499/3.0=54, 2485/5.8=34 QD1 LEU 68 - HB3 GLN 364 far 3 67 5 - 4.2-7.9 QD1 LEU 68 - QB GLU 367 lone 1 100 23 6 3.5-6.1 2458/2.5=6 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 8.6-11.5 QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 8.9-12.4 Violated in 7 structures by 0.25 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 1 out of 20 assignments used, quality = 0.87: QG2 THR 56 + HB2 GLU 60 OK 87 90 98 99 1.7-3.7 1767/1.8=79, 2229/3.0=58, 2231/3.0=58, 1776/2250=36...(14) QG2 THR 56 - HB2 GLU 360 far 11 90 13 - 2.8-9.1 HG3 GLN 91 - HB3 GLN 364 far 3 54 5 - 3.4-8.7 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 5.1-9.7 QG2 THR 56 - HB3 GLN 364 far 0 60 0 - 5.3-12.2 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 5.8-9.3 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 6.1-10.4 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 6.1-9.6 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.5-11.4 HB3 LEU 62 - HB3 GLN 364 far 0 53 0 - 6.7-12.9 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 6.8-11.3 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 6.9-12.0 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 7.8-12.0 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.0-9.5 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 8.1-10.4 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.5-10.9 QG2 THR 56 - QB GLU 367 far 0 95 0 - 8.9-13.7 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 9.5-14.3 Violated in 1 structures by 0.01 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 1 out of 23 assignments used, quality = 0.67: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-2.6 3.0=100 HA GLN 64 - QB GLU 67 poor 20 100 35 57 2.0-3.6 2453/2.5=33, 2454/2.5=26, 1340=9, 3.6/932=4 HA TYR 52 - HB2 GLU 360 far 4 71 5 - 3.0-5.3 HA TYR 52 - HB2 GLU 60 far 4 71 5 - 3.0-6.5 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 3.5-10.0 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 3.6-7.5 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 3.8-7.4 HA GLN 64 - HB3 GLN 364 far 0 67 0 - 4.0-10.0 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 4.6-9.0 HA ALA 63 - QB GLU 67 far 0 76 0 - 5.1-7.6 HA GLN 64 - QB GLU 367 far 0 100 0 - 5.2-9.6 HA ALA 63 - QB GLU 367 far 0 76 0 - 5.2-8.2 HA PHE 50 - HB2 GLU 60 far 0 84 0 - 5.2-9.5 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 5.4-6.6 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.3-10.2 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 7.0-12.2 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.4-9.9 HA PHE 50 - QB GLU 67 far 0 89 0 - 7.6-10.0 HA TYR 52 - HB3 GLN 364 far 0 44 0 - 7.6-11.3 HA PHE 50 - QB GLU 367 far 0 89 0 - 7.9-10.7 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.2-10.6 HA ARG 74 - QB GLU 367 far 0 99 0 - 8.6-14.7 HA GLN 64 - HB2 GLU 360 far 0 97 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.85: HE22 GLN 71 + HG3 GLU 67 OK 85 100 88 98 3.9-6.1 1.7/2469=91, 281/2451=59, 280/2.5=21, ~279=20 HE22 GLN 71 - HG3 GLU 367 far 0 100 0 - 6.3-13.8 Violated in 2 structures by 0.04 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 8 assignments used, quality = 0.92: H GLU 67 + HG3 GLU 67 OK 92 100 93 100 1.8-3.5 951/2.5=94, 950/1.8=78, 3.0/191=72, 5.2=61...(12) QE PHE 47 - HG3 GLU 367 poor 10 81 43 29 2.2-4.7 2472/1.8=7, 2479/2.5=6, 2437/6.9=5, 963/5.2=4...(7) QE PHE 47 - HG3 GLU 67 lone 3 81 25 16 3.6-7.0 91/8.6=8, 2438/6.9=5, 209/7.8=4 H GLU 67 - HG3 GLU 367 far 2 100 3 - 4.4-9.0 HZ2 TRP 72 - HG3 GLU 367 far 0 71 0 - 4.5-7.2 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 6.4-9.6 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 7.3-9.5 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 7.5-9.5 Violated in 4 structures by 0.05 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 5.07 A increased from 4.27 A): 1 out of 6 assignments used, quality = 0.86: HE21 GLN 71 + HG3 GLU 67 OK 86 100 95 90 3.6-5.2 1.7/2467=71, 282/2451=47, 279/2.5=24, ~280=15 HE21 GLN 71 - HG3 GLU 367 far 0 100 0 - 5.5-13.4 H ALA 43 - HG3 GLU 367 far 0 100 0 - 5.9-9.4 H ALA 42 - HG3 GLU 367 far 0 92 0 - 7.8-10.9 H ALA 43 - HG3 GLU 67 far 0 100 0 - 7.9-10.8 H GLU 85 - HG3 GLU 67 far 0 96 0 - 9.6-13.7 Violated in 3 structures by 0.01 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 71 + HG2 GLU 67 far 5 100 5 - 4.1-6.7 HE22 GLN 71 + HG2 GLU 367 far 0 100 0 - 6.7-14.5 Violated in 20 structures by 1.43 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.29 A increased from 4.04 A): 1 out of 6 assignments used, quality = 0.89: H GLU 67 + HG2 GLU 67 OK 89 99 90 100 1.6-4.2 950=94, 951/2.5=91, 2468/1.8=65, ~191=47...(13) QE PHE 47 - HG2 GLU 367 poor 9 65 48 28 2.0-4.6 2468/1.8=7, 2479/2.5=6, 2437/6.9=5, 963/5.2=4...(7) QE PHE 47 - HG2 GLU 67 far 8 65 13 - 3.5-7.5 H GLU 67 - HG2 GLU 367 far 0 99 0 - 4.7-10.5 HH2 TRP 72 - HG2 GLU 367 far 0 100 0 - 6.4-10.7 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 8.1-10.9 Violated in 5 structures by 0.06 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 71 + HG2 GLU 67 far 2 100 3 - 4.0-6.1 HE21 GLN 71 + HG2 GLU 367 far 0 100 0 - 5.8-14.4 H ALA 43 + HG2 GLU 367 far 0 99 0 - 6.5-10.2 H ALA 43 + HG2 GLU 67 far 0 99 0 - 8.3-12.4 H ALA 42 + HG2 GLU 367 far 0 97 0 - 8.8-11.5 H GLU 85 + HG2 GLU 67 far 0 99 0 - 9.7-14.7 Violated in 20 structures by 1.25 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 2.4-2.9 3.0=100 HH2 TRP 72 - HA GLU 367 far 10 100 10 - 3.0-7.2 QE PHE 47 - HA GLU 367 far 3 65 5 - 3.3-5.3 QE PHE 47 - HA GLU 67 far 0 65 0 - 5.2-7.6 H GLU 67 - HA GLU 367 far 0 99 0 - 5.8-10.2 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 5.8-9.4 QE PHE 47 - HA GLU 360 far 0 54 0 - 7.1-9.0 H GLU 67 - HA GLU 360 far 0 88 0 - 8.5-12.0 QE PHE 47 - HA GLU 60 far 0 54 0 - 9.3-11.7 H GLU 67 - HA GLU 60 far 0 88 0 - 9.7-11.3 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 1.1-2.6 973/2.5=97, 5.5=85, 3.6/191=82, 2477/1.8=80...(9) H LEU 68 - HG3 GLU 367 far 7 99 8 - 3.8-10.6 H LEU 89 - HG3 GLU 67 far 0 95 0 - 8.9-12.9 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 1.5-3.7 973/2.5=79, 5.5=67, 217/950=65, 2476/1.8=63...(9) H LEU 68 - HG2 GLU 367 far 10 83 13 - 3.2-11.0 H LEU 89 - HG2 GLU 67 far 0 71 0 - 8.9-13.1 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 4 assignments used, quality = 0.40: H LEU 65 + HG2 GLU 67 OK 40 90 53 84 3.4-6.2 3.6/2454=72, 7.7/950=33, 932/2.5=16 HE ARG 44 - HG2 GLU 67 poor 14 96 28 55 3.9-8.6 653/1.8=37, ~1820=22, 2348/2.5=7 HE ARG 44 - HG2 GLU 367 far 0 96 0 - 6.1-7.4 H LEU 65 - HG2 GLU 367 far 0 90 0 - 6.1-8.9 Violated in 14 structures by 0.49 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 17 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.0-3.0 951=100, 950/2.5=34, 217/4.0=31, 2468/2.5=30...(17) HZ2 TRP 72 - QB GLU 367 far 8 85 10 - 3.0-6.1 QE PHE 47 - QB GLU 367 lone 7 92 43 19 1.5-4.3 2437/5.4=4, 2468/2.5=3, 963/4.0=3, 2472/2.5=3...(7) QE PHE 47 - HB3 GLN 364 far 4 57 8 - 1.9-4.8 H GLU 67 - QB GLU 367 far 0 100 0 - 3.7-10.0 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 3.8-8.0 QE PHE 47 - QB GLU 67 far 0 92 0 - 4.1-7.4 H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.5-6.4 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 4.6-8.1 H GLU 67 - HB3 GLN 364 far 0 67 0 - 6.0-12.3 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 7.3-9.5 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 7.8-9.8 HZ2 TRP 72 - HB3 GLN 364 far 0 51 0 - 8.5-11.9 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 8.9-10.9 QE PHE 47 - HB2 GLU 60 far 0 87 0 - 9.3-12.6 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.5-12.8 HH2 TRP 72 - HB3 GLN 364 far 0 58 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 0 out of 6 assignments used, quality = 0.00: H TYR 52 + HA GLU 360 poor 14 49 28 - 2.9-8.2 H GLN 71 + HA GLU 67 far 9 89 10 - 3.9-6.0 H GLN 71 + HA GLU 367 far 0 89 0 - 5.1-9.0 H ARG 74 + HA GLU 367 far 0 71 0 - 7.4-11.9 H TYR 52 + HA GLU 60 far 0 49 0 - 7.5-11.0 H ARG 74 + HA GLU 67 far 0 71 0 - 7.8-10.8 Violated in 18 structures by 0.71 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H GLN 71 + QB GLU 67 far 2 78 3 - 4.4-6.8 H GLN 71 + QB GLU 367 far 0 78 0 - 4.7-10.0 H ARG 74 + QB GLU 367 far 0 83 0 - 6.6-12.7 H ARG 74 + QB GLU 67 far 0 83 0 - 8.8-11.3 Violated in 20 structures by 1.65 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 1 out of 8 assignments used, quality = 0.25: QD ARG 46 + QD2 LEU 68 OK 25 99 28 90 2.1-5.1 2.2/2505=76, 661/668=30, 5.8/2533=16, 6.7/2487=12...(7) HB2 PHE 47 - QD2 LEU 68 poor 14 68 20 - 1.9-5.3 HB2 PHE 47 - QD2 LEU 368 far 2 68 3 - 1.9-10.2 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 4.6-7.7 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 6.1-11.3 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 6.7-11.3 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 7.0-9.7 HD2 ARG 70 - QD2 LEU 368 far 0 85 0 - 8.8-12.7 Violated in 20 structures by 2.14 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.92: HB2 PHE 47 + QD1 LEU 68 OK 92 97 95 100 1.5-2.8 2.4/2511=67, 3.0/2486=61, 1.8/2496=48, ~2508=42...(11) QD ARG 46 - QD1 LEU 68 far 15 98 15 - 3.6-5.5 HB2 PHE 47 - QD1 LEU 368 far 10 97 10 - 1.8-8.3 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 4.3-9.4 HB2 PHE 50 - QD1 LEU 68 far 0 100 0 - 4.9-7.2 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 5.7-10.3 Violated in 0 structures by 0.00 A. Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.37: HA LEU 65 + QD1 LEU 68 OK 37 97 40 96 2.0-4.4 2378=94, 102/306=27, 7.9/2464=9, 2387/7.0=5 HA LEU 65 - QD1 LEU 368 far 0 97 0 - 5.7-9.1 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 8.1-11.9 HA GLN 59 - QD1 LEU 368 far 0 63 0 - 8.1-12.9 HA LEU 89 - QD1 LEU 368 far 0 99 0 - 8.7-12.6 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 9.8-12.4 Violated in 6 structures by 0.08 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.84: HA PHE 47 + QD1 LEU 68 OK 84 99 85 100 1.8-2.9 1975=86, 3.0/2484=54, 3.7/2511=46, 3.0/2512=43...(8) HA PHE 47 - QD1 LEU 368 far 5 99 5 - 3.6-8.6 Violated in 8 structures by 0.11 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 5.07 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 3.0-4.9 1975/2.1=95, 3.0/2508=77, 3.0/2533=69, 5.3/2505=65...(10) HA PHE 47 - QD2 LEU 368 far 2 100 3 - 4.4-10.3 Violated in 1 structures by 0.03 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 2 out of 8 assignments used, quality = 0.73: HG2 GLN 71 + HA LEU 68 OK 61 99 83 76 2.0-4.3 271/2516=56, 2507/196=34, 2.5/193=15 HA ARG 44 + HA LEU 68 OK 31 85 50 73 2.7-5.3 2497/195=47, 2507/196=26, 1152/3.0=22, ~1811=7 HA ARG 44 - HA LEU 368 far 13 85 15 - 3.7-7.3 HG2 GLN 64 - HA LEU 368 far 0 96 0 - 6.8-13.2 QB PRO 40 - HA LEU 368 far 0 78 0 - 6.9-8.9 QB PRO 40 - HA LEU 68 far 0 78 0 - 7.2-10.0 HG2 GLN 71 - HA LEU 368 far 0 99 0 - 8.3-14.4 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.3-11.6 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 5 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 QD2 LEU 68 - HB3 LEU 368 far 0 100 0 - 4.2-11.2 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 5.3-9.8 HG LEU 65 - HB3 LEU 368 far 0 99 0 - 5.5-12.5 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 3 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 68 - HB3 LEU 368 far 0 100 0 - 4.2-9.2 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 3 assignments used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB3 LEU 368 far 0 98 0 - 6.0-11.8 HG3 GLU 41 - HB3 LEU 68 far 0 76 0 - 7.4-13.1 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 HG LEU 68 - HB3 LEU 368 far 0 100 0 - 5.1-12.8 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 6.7-12.0 QG PRO 38 - HB3 LEU 68 far 0 99 0 - 7.0-11.9 HB2 GLU 41 - HB3 LEU 368 far 0 96 0 - 8.6-12.6 HB2 GLU 81 - HB3 LEU 68 far 0 68 0 - 9.0-17.3 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 7 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 18 92 20 - 2.5-6.8 HB2 ARG 44 - HB2 LEU 368 far 0 92 0 - 4.2-8.2 HB3 LEU 68 - HB2 LEU 368 far 0 100 0 - 6.0-11.8 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 6.6-9.0 HG3 ARG 70 - HB2 LEU 368 far 0 97 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 ARG 44 - HA LEU 368 poor 19 83 23 - 2.4-6.0 HB2 ARG 44 - HA LEU 68 far 10 83 13 - 1.1-7.5 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.1-7.3 HB3 LEU 68 - HA LEU 368 far 0 99 0 - 5.7-11.0 QB ALA 63 - HA LEU 368 far 0 65 0 - 6.8-8.9 HG3 ARG 70 - HA LEU 368 far 0 99 0 - 8.0-10.7 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.9-11.3 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 9.1-14.0 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 8 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 1.4-3.7 1.8/2484=98, 2.4/2511=92, 3.0/2486=86, 2508/2.1=82...(11) HB3 PHE 47 - QD1 LEU 368 far 16 89 18 - 2.3-8.1 HD3 ARG 66 - QD1 LEU 368 far 14 93 15 - 4.0-8.7 HB2 CYS 49 - QD1 LEU 68 far 0 60 0 - 5.2-6.7 HB2 CYS 49 - QD1 LEU 368 far 0 60 0 - 5.3-10.8 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 6.4-9.0 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.4-12.3 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 5.05 A increased from 4.76 A): 1 out of 8 assignments used, quality = 0.74: HA ARG 44 + QD1 LEU 68 OK 74 93 85 93 1.8-5.3 1846/2512=44, 1810/2484=44, 2507/2.1=32, 1152/3.1=28...(8) HA ARG 44 - QD1 LEU 368 poor 19 93 20 - 2.8-6.4 HG2 GLN 71 - QD1 LEU 68 far 17 95 18 - 4.7-6.6 HG2 GLN 64 - QD1 LEU 68 far 12 99 13 - 3.9-7.7 HG2 GLN 64 - QD1 LEU 368 far 2 99 3 - 2.8-9.3 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 7.7-9.9 QB PRO 40 - QD1 LEU 368 far 0 89 0 - 7.8-9.9 HG2 GLN 71 - QD1 LEU 368 far 0 95 0 - 8.2-13.1 Violated in 2 structures by 0.01 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 5.50 A increased from 4.82 A): 2 out of 6 assignments used, quality = 0.79: HB3 PHE 50 + QD1 LEU 68 OK 67 100 68 100 4.6-5.8 2009=100 HD3 ARG 44 + QD1 LEU 68 OK 36 99 45 79 1.9-6.0 1149/2497=56, 1799/3.1=25, 1820/7.9=11, 1833/7.0=11...(8) HB2 CYS 69 - QD1 LEU 68 poor 19 95 20 - 4.8-7.4 HB3 PHE 50 - QD1 LEU 368 far 10 100 10 - 4.6-9.3 HD3 ARG 44 - QD1 LEU 368 poor 5 99 25 20 2.6-8.4 1820/7.6=19 HB2 CYS 69 - QD1 LEU 368 far 0 95 0 - 5.8-7.9 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 64 - QD1 LEU 68 poor 9 90 23 42 2.6-6.9 6.8/2485=33, 3.0/2464=13 HG3 GLN 64 - QD1 LEU 368 far 7 90 8 - 2.3-9.3 QB GLU 90 - QD1 LEU 368 far 3 65 5 - 4.3-9.7 HB3 CYS 69 - QD1 LEU 68 far 0 97 0 - 5.1-7.2 HB3 CYS 69 - QD1 LEU 368 far 0 97 0 - 6.5-8.9 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.2-11.5 Violated in 6 structures by 0.06 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 2.0-3.1 3.1=100 HB2 LEU 68 - QD1 LEU 368 far 0 98 0 - 5.0-9.7 HG3 GLU 41 - QD1 LEU 368 far 0 76 0 - 8.1-12.1 HG3 GLU 41 - QD1 LEU 68 far 0 76 0 - 8.6-12.2 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 8.9-12.8 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 HG LEU 68 - QD1 LEU 368 far 0 100 0 - 5.1-10.4 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 6.4-10.6 HB2 GLU 41 - QD1 LEU 368 far 0 96 0 - 6.9-10.9 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 8.4-14.7 HB2 GLU 41 - QD1 LEU 68 far 0 96 0 - 8.5-11.2 QG PRO 38 - QD1 LEU 368 far 0 99 0 - 9.0-14.3 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 11 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 1.9-3.2 3.1=100 HB2 ARG 44 - QD1 LEU 368 far 10 83 13 - 2.2-5.9 QB ALA 63 - QD1 LEU 368 far 3 65 5 - 3.3-6.1 HB2 ARG 44 - QD1 LEU 68 far 2 83 3 - 3.3-6.8 HB3 LEU 68 - QD1 LEU 368 far 0 99 0 - 4.2-9.2 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.5-8.5 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 5.8-8.9 HG3 ARG 70 - QD1 LEU 368 far 0 99 0 - 9.0-11.3 HB3 LYS 80 - QD1 LEU 68 far 0 73 0 - 9.2-14.2 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 1.9-3.1 3.1=100 HB2 ARG 44 - QD2 LEU 68 far 7 92 8 - 1.6-7.2 HB2 ARG 44 - QD2 LEU 368 lone 0 92 25 0 1.7-6.3 HB3 LEU 68 - QD2 LEU 368 far 0 100 0 - 4.2-11.2 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 5.5-9.1 HG3 ARG 70 - QD2 LEU 368 far 0 97 0 - 8.5-10.8 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.2-14.9 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 13 assignments used, quality = 0.36: QB ALA 43 + QD2 LEU 68 OK 36 87 50 82 2.1-4.6 1633=40, 1528/2.1=34, 2.1/1582=29, 1653/2532=13...(9) QG ARG 48 - QD2 LEU 368 far 10 65 15 - 2.4-5.9 HG LEU 45 - QD2 LEU 368 far 0 73 0 - 4.4-11.5 QB ALA 43 - QD2 LEU 368 far 0 87 0 - 4.6-9.4 HG LEU 45 - QD2 LEU 68 far 0 73 0 - 4.6-9.0 QG ARG 66 - QD2 LEU 368 far 0 100 0 - 5.0-8.0 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.0-8.9 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 6.2-8.5 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 7.6-11.7 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 8.2-10.6 QB ALA 95 - QD2 LEU 368 far 0 81 0 - 8.2-10.7 Violated in 16 structures by 0.76 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 0 out of 8 assignments used, quality = 0.00: QB ARG 46 - QD2 LEU 68 poor 16 71 30 77 1.9-3.8 2.2/2483=48, 3.4/668=23, 4.0/2533=17, 3236/2508=14...(6) QB ARG 46 - QD2 LEU 368 far 0 71 0 - 5.5-11.2 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.9-8.0 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 6.0-8.8 QB ARG 70 - QD2 LEU 368 far 0 60 0 - 7.6-9.3 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 8.6-11.0 HB3 GLU 81 - QD2 LEU 68 far 0 97 0 - 8.8-16.4 HB2 LEU 65 - QD2 LEU 368 far 0 100 0 - 9.0-12.0 Violated in 20 structures by 1.30 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 10 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 1.9-3.2 3.1=100 QB GLN 71 - QD2 LEU 68 far 2 68 3 - 3.4-5.4 HB2 LEU 68 - QD2 LEU 368 far 0 100 0 - 4.3-11.0 HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 4.7-7.4 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 6.0-12.7 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 6.4-11.9 HB3 GLN 64 - QD2 LEU 368 far 0 68 0 - 6.8-10.4 QB GLN 71 - QD2 LEU 368 far 0 68 0 - 7.3-11.1 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 7.7-11.3 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.62: HG2 GLN 71 + QD2 LEU 68 OK 44 100 53 83 3.2-6.2 3.5/281=51, 3.5/282=47, 2488/196=35 HA ARG 44 + QD2 LEU 68 OK 33 60 60 92 1.8-5.0 4.8/2504=50, 2497/2.1=48, 5.4/1582=32, 6.9/668=22...(8) HA ARG 44 - QD2 LEU 368 far 9 60 15 - 1.9-7.8 HG2 GLN 64 - QD2 LEU 368 far 0 78 0 - 5.2-11.2 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 6.3-9.6 HG2 GLN 71 - QD2 LEU 368 far 0 100 0 - 7.8-13.3 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 11 assignments used, quality = 0.64: HB3 PHE 47 + QD2 LEU 68 OK 64 65 98 100 1.9-4.2 ~2484=61, 2496/2.1=59, 3.0/2487=53, ~2511=53...(16) HB3 PHE 47 - QD2 LEU 368 far 5 65 8 - 3.0-9.6 HD3 ARG 66 - QD2 LEU 368 far 0 73 0 - 5.0-10.3 HD2 ARG 66 - QD2 LEU 368 far 0 65 0 - 5.7-9.9 HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 6.0-8.6 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 6.1-12.4 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.5-10.2 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 8.0-10.7 HE2 LYS 80 - QD2 LEU 68 far 0 85 0 - 9.1-15.2 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.8-14.8 HB3 PHE 92 - QD2 LEU 368 far 0 97 0 - 10.0-14.0 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 6 assignments used, quality = 0.00: H PHE 50 + QD1 LEU 368 far 4 83 5 - 4.1-8.8 H PHE 50 + QD1 LEU 68 far 0 83 0 - 5.4-6.5 QD PHE 92 + QD1 LEU 68 far 0 100 0 - 7.6-11.1 QD PHE 92 + QD1 LEU 368 far 0 100 0 - 8.4-11.3 H LEU 96 + QD1 LEU 68 far 0 83 0 - 9.3-14.5 H LEU 96 + QD1 LEU 368 far 0 83 0 - 9.5-13.7 Violated in 20 structures by 1.72 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 far 0 100 0 - 3.8-6.5 QD PHE 50 + QD1 LEU 368 far 0 100 0 - 5.0-9.6 HD2 HIS 51 + QD1 LEU 68 far 0 87 0 - 7.1-12.0 HD2 HIS 51 + QD1 LEU 368 far 0 87 0 - 9.0-14.1 Violated in 20 structures by 1.79 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.64: QD PHE 47 + QD1 LEU 68 OK 64 65 98 99 1.4-3.7 2.4/2484=64, 3.7/2486=50, 306=43, 2.4/2496=43...(13) QD PHE 47 - QD1 LEU 368 poor 20 65 30 - 1.3-5.5 QE PHE 50 - QD1 LEU 68 far 0 83 0 - 4.2-7.8 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 6.0-11.1 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 = 0.88: H PHE 47 + QD1 LEU 68 OK 88 99 90 100 2.0-4.7 3.0/2486=80, 4.1/2484=62, 4.6/2511=56, 675/2496=51...(7) H PHE 47 - QD1 LEU 368 far 12 99 13 - 3.1-8.5 HE21 GLN 64 - QD1 LEU 368 far 2 99 3 - 4.3-10.1 HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 5.3-8.9 Violated in 6 structures by 0.10 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 0 out of 8 assignments used, quality = 0.00: H LEU 45 + QD1 LEU 68 poor 20 99 20 - 4.2-7.3 H GLN 64 + QD1 LEU 68 far 15 97 15 - 4.4-7.4 H LEU 45 + QD1 LEU 368 far 10 99 10 - 4.5-8.4 H GLN 64 + QD1 LEU 368 far 2 97 3 - 5.4-7.5 H LEU 62 + QD1 LEU 68 far 0 100 0 - 7.6-9.9 H LEU 62 + QD1 LEU 368 far 0 100 0 - 8.2-10.5 H LEU 93 + QD1 LEU 368 far 0 92 0 - 8.5-13.3 H LEU 93 + QD1 LEU 68 far 0 92 0 - 9.3-13.6 Violated in 4 structures by 0.02 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.3-3.4 971=93, 2534/2.1=76, 2528/2.1=72, 2.9/195=69...(13) H LEU 68 - QD1 LEU 368 far 0 93 0 - 5.1-9.6 H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.9-11.4 H LEU 89 - QD1 LEU 368 far 0 85 0 - 9.1-11.5 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 5.07 A increased from 4.05 A): 1 out of 5 assignments used, quality = 0.88: H CYS 69 + QD1 LEU 68 OK 88 98 90 100 3.2-4.8 4.7=100 H CYS 69 - QD1 LEU 368 far 0 98 0 - 5.9-9.5 H GLY 39 - QD1 LEU 68 far 0 85 0 - 8.8-12.3 H GLU 60 - QD1 LEU 368 far 0 85 0 - 9.1-12.4 H GLU 60 - QD1 LEU 68 far 0 85 0 - 9.6-12.1 Violated in 6 structures by 0.07 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.74 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.62: H GLN 71 + HA LEU 68 OK 62 100 85 73 3.5-4.8 271/2488=43, 222/6.9=31, 276/8.0=21, 3.1/193=14 H GLN 71 - HA LEU 368 far 0 100 0 - 9.1-12.1 Violated in 6 structures by 0.30 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 2 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 68 - HA LEU 368 far 0 99 0 - 6.9-11.3 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 2.7-3.5 3.6=100 H CYS 69 - HA LEU 368 far 0 100 0 - 7.2-11.1 H GLY 39 - HA LEU 68 far 0 99 0 - 7.5-11.7 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 = 0.90: QD PHE 47 + HB2 LEU 68 OK 90 100 90 100 1.6-4.0 301=84, 2523/1.8=82, 306/3.1=68, 200/4.1=48...(12) QD PHE 47 - HB2 LEU 368 poor 20 100 20 - 2.4-8.1 Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 3 out of 7 assignments used, quality = 0.77: QE PHE 47 + HB2 LEU 68 OK 56 97 58 100 2.5-5.5 2.2/2519=83, ~2523=64, ~2511=57, 2524/1.8=52...(9) QE PHE 47 + HB2 LEU 368 OK 33 97 38 90 1.7-6.2 2531/3.1=76, 2527/3.0=22, 2524/1.8=20, 91/4.6=13...(8) H GLU 67 + HB2 LEU 68 OK 21 60 38 95 3.7-6.2 217/3.7=49, 7.2=37, ~2463=36, 199/4.1=34...(9) H GLU 67 - HB2 LEU 368 far 3 60 5 - 4.6-9.0 HZ2 TRP 72 - HB2 LEU 68 far 2 99 3 - 5.2-8.4 HZ2 TRP 72 - HB2 LEU 368 far 0 99 0 - 5.8-7.9 H TRP 72 - HB2 LEU 68 far 0 95 0 - 6.0-8.7 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 2.1-3.5 3.7=100 H LEU 68 - HB2 LEU 368 far 0 99 0 - 5.3-9.7 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.8-13.1 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 3 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 1.7-4.3 4.1=100 H CYS 69 - HB2 LEU 368 far 0 100 0 - 7.5-11.8 H GLY 39 - HB2 LEU 68 far 0 99 0 - 7.6-12.4 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 = 0.90: QD PHE 47 + HB3 LEU 68 OK 90 100 90 100 1.9-4.8 2519/1.8=77, 306/3.1=67, 200/4.1=46, ~2484=44...(11) QD PHE 47 - HB3 LEU 368 far 12 100 13 - 1.9-8.7 Violated in 5 structures by 0.09 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.50 A increased from 5.12 A): 2 out of 5 assignments used, quality = 0.76: QE PHE 47 + HB3 LEU 68 OK 68 90 75 100 3.1-6.5 2.2/2523=91, ~2519=70, ~2511=64, ~301=61...(12) QE PHE 47 + HB3 LEU 368 OK 26 90 33 90 2.0-7.5 2531/3.1=76, 2520/1.8=26, 2527/3.0=13, 91/4.6=13...(8) HZ2 TRP 72 - HB3 LEU 68 far 2 96 3 - 4.9-7.6 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 6.2-8.4 H TRP 72 - HB3 LEU 68 far 0 99 0 - 6.2-8.6 Violated in 5 structures by 0.17 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.1-3.6 3.7=100 H LEU 68 - HB3 LEU 368 far 2 93 3 - 4.3-9.4 H LEU 89 - HB3 LEU 68 far 0 85 0 - 8.8-14.5 H LEU 89 - HB3 LEU 368 far 0 85 0 - 9.8-15.1 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 3 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 1.7-4.2 4.1=100 H CYS 69 - HB3 LEU 368 far 0 100 0 - 6.9-11.9 H GLY 39 - HB3 LEU 68 far 0 95 0 - 9.3-13.5 Violated in 1 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 1 out of 10 assignments used, quality = 0.27: QE PHE 47 + HG LEU 368 OK 27 83 45 73 2.5-6.9 2531/2.1=51, ~2530=13, ~306=12, 91/5.2=10...(9) H GLU 67 - HG LEU 68 far 17 99 18 - 4.7-7.6 QE PHE 47 - HG LEU 68 far 15 83 18 - 4.4-6.8 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 6.6-10.1 H GLU 67 - HG LEU 368 far 0 99 0 - 6.8-10.1 HZ2 TRP 72 - HG LEU 368 far 0 74 0 - 7.0-9.5 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 9.0-11.0 HH2 TRP 72 - HG LEU 368 far 0 96 0 - 9.3-11.9 H GLU 67 - QG PRO 38 far 0 100 0 - 9.4-14.2 HZ2 TRP 72 - QG PRO 38 far 0 76 0 - 9.7-13.6 Violated in 20 structures by 6.13 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.28 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.72: H LEU 68 + HG LEU 68 OK 72 83 88 100 2.2-4.5 2534/2.1=76, 2514/2.1=72, 5.0=64, ~196=46...(10) H LEU 68 - HG LEU 368 far 0 83 0 - 6.2-11.0 H LEU 68 - QG PRO 38 far 0 85 0 - 7.6-12.4 Violated in 5 structures by 0.07 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.83: H GLY 39 + QG PRO 38 OK 83 85 100 97 1.8-2.8 640/2.0=67, 4.8=55, 646/1526=31, ~1503=27...(9) H CYS 69 - HG LEU 68 far 0 97 0 - 4.1-5.8 H CYS 69 - HG LEU 368 far 0 97 0 - 6.9-13.4 H CYS 69 - QG PRO 38 far 0 98 0 - 8.1-11.8 H GLY 39 - HG LEU 68 far 0 83 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 5.39 A increased from 4.54 A): 2 out of 2 assignments used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.2-5.3 2.4/2508=90, 306/2.1=84, 2523/3.1=79, 2519/3.1=77...(16) QD PHE 47 + QD2 LEU 368 OK 32 100 33 99 2.7-7.1 2.2/2531=93, ~2527=58, 307/8.8=23, 306/2.1=16...(6) Violated in 0 structures by 0.00 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 - QD2 LEU 368 poor 18 100 25 72 3.8-6.3 2527/2.1=30, 317=21, 2520/3.1=15, 2.2/2530=13...(10) H GLU 67 - QD2 LEU 68 far 8 76 10 - 4.2-6.7 QE PHE 47 - QD2 LEU 68 far 0 100 0 - 4.7-6.7 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 6.1-8.5 HZ2 TRP 72 - QD2 LEU 368 far 0 100 0 - 6.2-8.6 H TRP 72 - QD2 LEU 68 far 0 85 0 - 6.4-7.9 H GLU 67 - QD2 LEU 368 far 0 76 0 - 6.6-9.6 H TRP 72 - QD2 LEU 368 far 0 85 0 - 8.8-12.4 Violated in 17 structures by 0.36 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.69: H ARG 46 + QD2 LEU 68 OK 69 89 78 100 3.0-5.8 3.4/2505=98, 668=84, 1962/2483=79, 397/2533=65...(10) H ARG 46 - QD2 LEU 368 far 9 89 10 - 4.8-11.0 H LEU 87 - QD2 LEU 68 far 0 98 0 - 9.9-12.7 Violated in 10 structures by 0.11 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 = 0.86: H PHE 47 + QD2 LEU 68 OK 86 90 95 100 2.6-5.3 4.0/2505=84, 3.0/2487=67, 4.1/2508=63, 397/668=63...(10) H PHE 47 - QD2 LEU 368 far 11 90 13 - 3.7-9.6 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 6.6-12.6 HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 7.4-10.9 H ALA 95 - QD2 LEU 368 far 0 83 0 - 9.1-13.5 Violated in 1 structures by 0.02 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 2.0-4.0 970=85, 2.9/196=76, 971/2.1=68, 2528/2.1=67...(11) H LEU 68 - QD2 LEU 368 far 0 85 0 - 6.3-10.5 Violated in 2 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 0 out of 6 assignments used, quality = 0.00: HE ARG 44 + QD2 LEU 68 far 7 73 10 - 3.3-7.5 HE ARG 44 + QD2 LEU 368 far 4 73 5 - 2.9-7.3 H CYS 69 + QD2 LEU 68 far 2 83 3 - 3.9-5.1 H LEU 65 + QD2 LEU 68 far 0 83 0 - 6.0-8.6 H CYS 69 + QD2 LEU 368 far 0 83 0 - 6.3-11.3 H LEU 65 + QD2 LEU 368 far 0 83 0 - 8.3-9.7 Violated in 15 structures by 0.42 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 TRP 72 + HA CYS 69 far 0 81 0 - 4.8-6.2 HB2 PHE 47 + HA CYS 69 far 0 65 0 - 4.8-7.3 HB2 TRP 72 + HA CYS 369 far 0 81 0 - 8.2-10.8 HB2 PHE 47 + HA CYS 369 far 0 65 0 - 8.4-12.5 Violated in 20 structures by 1.02 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.55: HD1 TRP 72 + HA CYS 69 OK 55 63 90 97 2.4-5.0 5.1/123=50, 3.9/2553=46, 5.4/247=45, 3.9/2638=42...(8) HD1 TRP 72 - HA CYS 369 far 0 63 0 - 5.9-9.5 Violated in 3 structures by 0.10 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.96: HZ2 TRP 72 + HA CYS 69 OK 94 99 95 100 1.4-4.7 186/3.0=71, 188/3.0=70, 5.0/123=42, ~200=36...(12) H TRP 72 + HA CYS 69 OK 35 95 38 99 3.6-5.2 247=94, 3.9/2553=37, 5.7/123=34, 3.9/2638=34...(8) H GLU 67 - HA CYS 369 poor 18 60 30 - 3.0-7.1 QE PHE 47 - HA CYS 69 far 15 97 15 - 3.1-6.4 HZ2 TRP 72 - HA CYS 369 far 0 99 0 - 4.7-7.3 H GLU 67 - HA CYS 69 far 0 60 0 - 5.2-7.1 QE PHE 47 - HA CYS 369 far 0 97 0 - 6.1-8.7 H TRP 72 - HA CYS 369 far 0 95 0 - 8.0-10.5 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.78: H ARG 70 + HA CYS 69 OK 78 78 100 100 3.2-3.6 3.5=100 H LEU 73 - HA CYS 69 far 2 99 3 - 4.3-6.1 H ARG 70 - HA CYS 369 far 0 78 0 - 5.1-8.4 H GLU 41 - HA CYS 69 far 0 81 0 - 5.4-8.8 H LEU 73 - HA CYS 369 far 0 99 0 - 8.6-11.8 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 5 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.4-2.9 2.9=100 H CYS 69 - HA CYS 369 far 0 97 0 - 4.6-9.9 H LEU 65 - HA CYS 369 far 0 57 0 - 7.4-9.4 H LEU 65 - HA CYS 69 far 0 57 0 - 8.0-10.6 H GLY 39 - HA CYS 69 far 0 83 0 - 9.0-12.3 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 = 0.80: HA ARG 66 + HB3 CYS 69 OK 80 99 90 90 1.6-4.3 2546/1.8=62, 8158/986=47, 8234/2557=32, 2446/6.6=15...(6) HA ARG 66 - HB3 CYS 369 lone 1 99 25 4 3.1-6.3 2546/1.8=3 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.3-11.4 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 7.5-11.6 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.0-11.3 HA LEU 62 - HB3 CYS 369 far 0 71 0 - 8.4-11.0 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 8.5-11.6 HA GLU 113 - HB3 CYS 369 far 0 99 0 - 9.3-17.2 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 9.4-12.9 Violated in 4 structures by 0.07 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 = 0.59: QD PHE 47 + HB3 CYS 69 OK 59 92 65 100 3.8-5.8 2547/1.8=90, 96/986=42, 2523/6.0=41, 2519/6.0=41...(9) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 6.4-9.3 Violated in 14 structures by 0.44 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 1.4-3.4 4.7=94, 2551/1.8=80, 194/986=68, 989/6.3=36...(11) H ARG 70 - HB3 CYS 369 far 2 100 3 - 4.4-7.6 H GLU 41 - HB3 CYS 69 far 0 99 0 - 7.3-11.0 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 2.1-3.6 986=99, 2552/1.8=75, 194/2544=41, 8158/2541=27...(8) H CYS 69 - HB3 CYS 369 far 0 100 0 - 5.0-9.8 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.20 A increased from 4.89 A): 1 out of 8 assignments used, quality = 0.82: HA ARG 66 + HB2 CYS 69 OK 82 99 85 97 2.1-5.9 2541/1.8=91, 8158/4.0=58, 2446/6.6=20, 2438/312=4 HA ARG 66 - HB2 CYS 369 lone 3 99 45 7 3.4-6.1 2438/186=3, 2541/1.8=1 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.0-10.9 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 7.7-11.9 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 8.0-12.0 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 8.1-12.1 HA LEU 62 - HB2 CYS 369 far 0 71 0 - 8.5-11.2 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 9.2-13.7 Violated in 4 structures by 0.14 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 1 out of 2 assignments used, quality = 0.39: QD PHE 47 + HB2 CYS 69 OK 39 99 40 98 3.1-5.5 2542/1.8=66, 200/2552=43, 2523/6.0=38, 2519/6.0=37...(9) QD PHE 47 - HB2 CYS 369 far 0 99 0 - 6.5-9.3 Violated in 17 structures by 1.12 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 4 out of 8 assignments used, quality = 1.00: HH2 TRP 72 + HB3 CYS 69 OK 93 96 98 99 1.8-4.0 200/1.8=84, ~186=61, 2.5/188=58, 195/2544=35...(10) HZ2 TRP 72 + HB3 CYS 69 OK 77 81 98 98 2.1-4.5 186/1.8=76, ~200=56, 188=55, ~253=23...(8) QE PHE 47 + HB3 CYS 69 OK 59 89 73 92 3.6-5.7 2.2/2542=56, ~2547=50, 312/1.8=33, 91/986=32...(7) H GLU 67 + HB3 CYS 69 OK 39 100 45 86 3.5-6.5 3.6/2541=58, 199/986=41, 217/6.6=33, 951/8.9=16 HH2 TRP 72 - HB3 CYS 369 far 12 96 13 - 3.6-6.8 HZ2 TRP 72 - HB3 CYS 369 lone 2 81 38 8 2.8-5.2 199/986=4, 195/4.7=2 H GLU 67 - HB3 CYS 369 lone 1 100 35 3 2.6-6.8 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 5.1-7.9 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + HB2 CYS 69 OK 91 96 95 100 1.9-4.4 200=94, 2.5/186=86, ~188=61, 195/2551=37...(12) HZ2 TRP 72 + HB2 CYS 69 OK 78 81 98 100 1.6-4.5 186=80, 2.5/200=79, 188/1.8=76, 2.8/253=28...(10) QE PHE 47 + HB2 CYS 69 OK 52 89 63 95 2.3-5.4 2.2/2547=69, ~2542=44, 312=36, 91/2552=30...(8) HH2 TRP 72 - HB2 CYS 369 far 17 96 18 - 3.1-8.4 H GLU 67 - HB2 CYS 69 far 12 100 13 - 4.1-6.8 H GLU 67 - HB2 CYS 369 lone 2 100 43 4 1.5-5.9 3.6/2546=2 HZ2 TRP 72 - HB2 CYS 369 lone 2 81 30 8 2.2-6.4 199/4.0=4, 195/4.7=2 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 5.6-8.4 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 5 assignments used, quality = 0.97: H ARG 70 + HB2 CYS 69 OK 97 100 98 100 1.4-3.6 4.7=84, 2544/1.8=72, 194/4.0=60, 989/6.3=33...(9) H ARG 70 - HB2 CYS 369 far 7 100 8 - 4.3-7.2 H LEU 73 - HB2 CYS 69 far 0 63 0 - 4.8-7.3 H GLU 41 - HB2 CYS 69 far 0 100 0 - 6.1-10.2 H LEU 73 - HB2 CYS 369 far 0 63 0 - 7.7-12.0 Violated in 1 structures by 0.01 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, 8158/2546=23...(7) H CYS 69 - HB2 CYS 369 far 3 100 3 - 4.0-8.3 Violated in 1 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.88: HB3 TRP 72 + HA CYS 69 OK 88 97 90 100 3.5-5.6 2637=94, 228/247=83, 124/123=78, 1.8/2638=74...(9) HB3 TRP 72 - HA CYS 369 far 0 97 0 - 8.9-11.6 Violated in 4 structures by 0.17 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.50 A increased from 5.30 A): 1 out of 4 assignments used, quality = 0.69: ?HB3 LEU 73 + HA CYS 69 OK 69 99 85 82 4.5-5.6 992/3.5=73, 2557/3.0=33 QG2 VAL 88 - HA CYS 69 far 15 100 15 - 5.1-7.8 QG2 VAL 88 - HA CYS 369 far 0 100 0 - 6.1-9.0 Violated in 1 structures by 0.01 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HA CYS 69 far 0 68 0 - 6.1-9.9 QG1 VAL 88 + HA CYS 369 far 0 68 0 - 7.4-10.8 Violated in 20 structures by 0.82 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 = 0.85: ?HB3 LEU 73 + HA CYS 69 OK 76 96 85 93 4.5-5.6 209/123=56, 2636/2638=39, 216/213=30, 2634/2553=29...(8) QD1 LEU 87 + HA CYS 69 OK 35 81 60 72 3.3-5.7 990/3.5=30, 2560/3.0=27, 2563/3.0=24, 216/213=15...(7) QD1 LEU 84 - HA CYS 69 far 6 81 8 - 4.9-7.1 QD1 LEU 87 - HA CYS 369 far 0 81 0 - 5.8-8.2 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 6.3-9.6 QD1 LEU 84 - HA CYS 369 far 0 81 0 - 7.4-9.7 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 7.6-10.3 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 5.29 A increased from 4.23 A): 2 out of 4 assignments used, quality = 0.86: QG2 VAL 88 + HB3 CYS 69 OK 76 100 95 81 3.4-5.3 8234/2541=74, 6.6/2560=17, 992/2544=10 ?HB3 LEU 73 + HB3 CYS 69 OK 43 99 45 96 3.9-6.5 2554/3.0=88, 992/2544=64 QG2 VAL 88 - HB3 CYS 369 far 10 100 10 - 5.1-6.6 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 12 100 13 - 3.9-6.5 Violated in 17 structures by 0.94 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 5.43 A increased from 4.57 A): 3 out of 12 assignments used, quality = 0.89: QD1 LEU 87 + HB3 CYS 69 OK 74 100 93 80 1.7-5.3 2563/1.8=36, 990/2544=30, 6.6/2557=24, 2556/3.0=16...(7) QD1 LEU 84 + HB3 CYS 69 OK 36 100 43 86 4.1-6.8 2996/6.0=57, 990/2544=34, 2573/6.3=19, 2563/1.8=17...(7) ?HB3 LEU 73 + HB3 CYS 69 OK 35 95 50 74 3.9-6.5 2556/3.0=53, 2563/1.8=29, 2573/6.3=13, 205/2549=9 QD1 LEU 87 - HB3 CYS 369 lone 6 100 45 13 3.7-6.6 990/4.7=6, 2563/1.8=5, 2573/6.2=1 QD1 LEU 65 - HB3 CYS 69 far 5 97 5 - 4.9-8.7 ?HB3 LEU 73 - HB3 CYS 369 far 2 95 3 - 5.5-8.4 QD1 LEU 65 - HB3 CYS 369 far 0 97 0 - 5.9-9.7 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 6.7-11.7 QD1 LEU 84 - HB3 CYS 369 far 0 100 0 - 6.7-8.9 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 7.6-10.9 QD2 LEU 89 - HB3 CYS 369 far 0 99 0 - 8.8-11.9 QD2 LEU 45 - HB3 CYS 369 far 0 93 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + HB2 CYS 69 poor 20 100 20 - 3.3-5.9 ?HB3 LEU 73 + HB2 CYS 69 far 7 99 8 - 3.8-5.9 QG2 VAL 88 + HB2 CYS 369 far 0 100 0 - 4.3-7.3 Violated in 5 structures by 0.04 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 12 100 13 - 3.9-6.5 QG1 VAL 88 + HB3 CYS 69 far 0 68 0 - 4.7-7.6 QG1 VAL 88 + HB3 CYS 369 far 0 68 0 - 5.8-8.6 Violated in 16 structures by 0.53 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 5.43 A increased from 4.57 A): 3 out of 11 assignments used, quality = 0.93: QD1 LEU 87 + HB2 CYS 69 OK 77 100 90 86 2.3-5.2 2560/1.8=40, 205/200=39, 990/2551=31, 3095/186=21...(7) ?HB3 LEU 73 + HB2 CYS 69 OK 52 95 70 78 3.8-5.9 2556/3.0=53, 205/200=28, 2560/1.8=23, 2573/6.3=13 QD1 LEU 84 + HB2 CYS 69 OK 35 100 40 88 4.4-7.0 2996/6.0=58, 990/2551=35, 2560/1.8=20, 2573/6.3=19...(7) QD1 LEU 87 - HB2 CYS 369 poor 10 100 45 22 3.7-6.3 3095/200=8, 990/4.7=6, 3117/3005=3, 2560/1.8=3 ?HB3 LEU 73 - HB2 CYS 369 far 7 95 8 - 5.2-10.1 QD1 LEU 65 - HB2 CYS 69 far 5 97 5 - 4.8-8.2 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 5.7-10.8 QD1 LEU 84 - HB2 CYS 369 far 0 100 0 - 6.1-8.9 QD1 LEU 65 - HB2 CYS 369 far 0 97 0 - 6.2-9.0 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 7.9-10.9 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HB2 CYS 69 far 15 100 15 - 3.8-5.9 QG1 VAL 88 + HB2 CYS 69 far 0 68 0 - 4.7-8.2 QG1 VAL 88 + HB2 CYS 369 far 0 68 0 - 5.7-9.4 Violated in 13 structures by 0.30 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 2.4-3.7 5.2=100 HA ARG 70 - HD3 ARG 370 far 0 99 0 - 6.3-8.6 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 12 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD3 ARG 370 far 1 59 3 - 3.3-6.1 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 4.1-8.0 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 5.7-11.2 QB ALA 63 - HD3 ARG 370 far 0 81 0 - 6.6-10.7 HG3 ARG 70 - HD3 ARG 370 far 0 100 0 - 7.3-9.1 HB2 ARG 44 - HD3 ARG 370 far 0 68 0 - 8.1-11.8 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 8.1-13.0 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 8.5-13.2 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 8.9-11.4 HB3 LEU 68 - HD3 ARG 370 far 0 95 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 1 out of 10 assignments used, quality = 0.24: ?HB3 LEU 73 + HD3 ARG 370 OK 24 95 25 99 3.3-6.1 2572/2.9=95, 2574/2.9=65, 2573/3.2=18, 2570/1.8=17 QD1 LEU 84 - HD3 ARG 70 far 17 100 18 - 3.2-6.1 QD1 LEU 87 - HD3 ARG 70 far 5 100 5 - 2.6-7.5 ?HB3 LEU 73 - HD3 ARG 70 far 5 95 5 - 3.5-7.1 QD1 LEU 87 - HD3 ARG 370 far 2 100 3 - 4.0-7.6 QD1 LEU 84 - HD3 ARG 370 far 0 100 0 - 5.2-8.8 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 7.3-10.5 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 7.7-13.9 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 9.6-15.7 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 9.6-17.0 Violated in 20 structures by 8.72 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 13 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 far 2 97 3 - 1.6-6.6 ?HB3 LEU 73 - HD3 ARG 370 far 1 29 5 - 3.3-6.1 QB LEU 84 - HD3 ARG 370 far 0 97 0 - 4.3-9.6 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 4.5-8.9 QE MET 83 - HD3 ARG 70 far 0 63 0 - 4.9-8.3 QE MET 83 - HD3 ARG 370 far 0 63 0 - 5.7-9.9 HG2 ARG 70 - HD3 ARG 370 far 0 100 0 - 7.5-9.5 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 8.0-14.7 HB2 LEU 45 - HD3 ARG 70 far 0 97 0 - 8.9-15.0 HG LEU 89 - HD3 ARG 370 far 0 93 0 - 9.6-19.6 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 9.7-15.4 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 2.4-3.4 3.2=100 QG PRO 75 - HD3 ARG 70 far 10 100 10 - 2.6-5.7 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 5.1-7.8 QB ARG 70 - HD3 ARG 370 far 0 100 0 - 5.7-8.1 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 6.5-10.0 QG PRO 75 - HD3 ARG 370 far 0 100 0 - 7.5-9.6 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 7.8-13.0 Violated in 2 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 5.50 A increased from 4.45 A): 3 out of 10 assignments used, quality = 0.98: QD1 LEU 84 + HD2 ARG 70 OK 96 100 98 99 3.5-5.6 2996/214=91, 2573/3.2=33, 2574/3.0=31, 3006/2592=29...(10) ?HB3 LEU 73 + HD2 ARG 370 OK 38 95 40 100 3.5-6.0 2567/1.8=100, 2572/2.9=100, 2574/2.9=67, 2573/3.2=21 ?HB3 LEU 73 + HD2 ARG 70 OK 26 95 45 59 3.0-6.5 1003/2606=29, 2556/8.0=26, 2573/3.2=18, 1918/1922=5 QD1 LEU 87 - HD2 ARG 70 poor 20 100 40 50 3.0-7.1 990/6.1=22, 3115/1922=17, 2573/3.2=10, 2556/8.0=7 QD1 LEU 87 - HD2 ARG 370 far 17 100 18 - 4.1-7.2 QD1 LEU 84 - HD2 ARG 370 far 2 100 3 - 5.5-7.9 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 6.4-9.4 QD1 LEU 65 - HD2 ARG 370 far 0 97 0 - 6.8-12.5 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 8.1-14.3 QD2 LEU 89 - HD2 ARG 370 far 0 99 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 10 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 3 58 5 - 3.0-6.5 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 5.1-7.1 QB ALA 63 - HD2 ARG 370 far 0 90 0 - 5.5-9.5 HG3 ARG 70 - HD2 ARG 370 far 0 100 0 - 6.8-9.7 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 7.3-12.7 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.6-10.5 HB3 LEU 68 - HD2 ARG 370 far 0 87 0 - 9.7-12.9 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.34: ?HB3 LEU 73 + HG3 ARG 370 OK 34 82 45 93 1.8-4.1 2567/2.9=72, 2574/1.8=65, 2573/2.5=15, 2570/2.9=12 QD1 LEU 84 - HG3 ARG 70 far 7 89 8 - 3.5-5.4 QD1 LEU 87 - HG3 ARG 370 far 2 89 3 - 3.8-6.5 QD1 LEU 84 - HG3 ARG 370 far 2 89 3 - 3.9-7.4 QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 4.1-7.8 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 7.1-11.0 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 7.9-13.2 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 8.8-15.7 QD2 LEU 89 - HG3 ARG 370 far 0 88 0 - 9.9-16.4 Violated in 20 structures by 10.33 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 4.93 A increased from 3.94 A): 4 out of 13 assignments used, quality = 0.99: QD1 LEU 84 + QB ARG 70 OK 95 100 95 100 1.6-3.1 2996/2.5=97, ~8249=44, 990/3.3=37, 2574/2.5=31...(11) ?HB3 LEU 73 + QB ARG 370 OK 48 95 50 100 2.2-4.1 2572/2.5=99, 2567/3.2=91, 2574/2.5=67, 2570/3.2=17 ?HB3 LEU 73 + QB ARG 70 OK 42 95 68 65 4.0-5.0 2556/4.6=39, 2563/6.3=16, 2560/6.3=13, 1003/995=12 QD1 LEU 87 + QB ARG 70 OK 29 100 48 62 1.9-5.9 990/3.3=33, 2560/6.3=16, 2563/6.3=14, 2556/4.6=11...(6) QD1 LEU 87 - QB ARG 370 lone 5 100 50 11 1.7-5.0 990/3.3=7, 2563/6.2=2, 2560/6.2=1 QD1 LEU 84 - QB ARG 370 lone 0 100 28 1 4.2-6.3 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 6.9-10.3 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 7.3-12.6 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 7.5-10.6 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 8.5-13.5 QD2 LEU 45 - QB ARG 370 far 0 93 0 - 8.8-12.2 QD2 LEU 45 - QB ARG 70 far 0 93 0 - 9.0-12.5 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 1 out of 8 assignments used, quality = 0.32: ?HB3 LEU 73 + HG2 ARG 370 OK 32 70 48 97 1.4-4.0 2572/1.8=87, 2567/2.9=63, 2573/2.5=13, 2570/2.9=10...(7) QD1 LEU 84 - HG2 ARG 70 poor 16 77 28 74 2.7-5.0 2996/1193=47, 2573/2.5=16, 990/2607=15, 2570/3.0=14...(8) QD1 LEU 87 - HG2 ARG 370 far 4 77 5 - 2.8-5.6 QD1 LEU 84 - HG2 ARG 370 far 0 77 0 - 4.1-6.3 QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 4.3-6.7 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 7.2-11.7 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 8.3-13.7 Violated in 20 structures by 10.17 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 LEU 73 - HG2 ARG 370 poor 16 39 40 - 1.4-4.0 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 3.5-8.5 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.8-8.6 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 7.4-11.3 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 7.4-11.7 HG3 ARG 70 - HG2 ARG 370 far 0 77 0 - 7.7-9.3 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.1-12.3 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 8.2-13.9 HB3 LEU 68 - HG2 ARG 370 far 0 74 0 - 8.4-11.9 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 8.8-10.7 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.8-12.1 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 8.8-11.8 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 2.2-3.3 3.2=100 QG PRO 75 - HD2 ARG 70 far 7 100 8 - 2.0-5.9 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 5.3-8.2 QB ARG 70 - HD2 ARG 370 far 0 100 0 - 5.7-8.4 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 5.7-9.8 QG PRO 75 - HD2 ARG 370 far 0 100 0 - 8.2-9.7 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.7-11.8 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 1 out of 13 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HD2 ARG 70 far 5 97 5 - 3.1-6.1 ?HB3 LEU 73 - HD2 ARG 70 far 1 29 5 - 3.0-6.5 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 4.5-9.5 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.0-7.9 QB LEU 84 - HD2 ARG 370 far 0 97 0 - 5.7-9.0 QE MET 83 - HD2 ARG 370 far 0 63 0 - 6.0-9.6 HG2 ARG 70 - HD2 ARG 370 far 0 100 0 - 7.0-10.1 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 8.6-13.5 HG2 ARG 78 - HD2 ARG 70 far 0 76 0 - 8.7-15.1 HB2 LEU 45 - HD2 ARG 70 far 0 97 0 - 9.0-14.0 HG LEU 89 - HD2 ARG 70 far 0 93 0 - 9.6-15.8 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 1.7-3.2 214=99, 1188/1.8=98, 1193/3.0=87, ~2581=58...(17) HA ARG 70 - HD2 ARG 370 far 0 99 0 - 6.6-8.6 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 10 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QD LYS 80 - HG3 ARG 70 far 9 89 10 - 2.1-7.8 ?HB3 LEU 73 - HG3 ARG 370 poor 7 23 33 - 1.8-4.1 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 3.4-6.2 QB LEU 84 - HG3 ARG 370 far 0 85 0 - 4.5-8.2 QE MET 83 - HG3 ARG 370 far 0 51 0 - 5.4-8.1 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.6-8.0 HG2 ARG 70 - HG3 ARG 370 far 0 90 0 - 7.7-9.3 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.87: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.2 2.5=100 QG PRO 75 - HG3 ARG 70 far 7 90 8 - 3.3-7.4 HB2 GLU 81 - HG3 ARG 70 far 3 53 5 - 2.0-9.6 QB GLU 76 - HG3 ARG 370 far 0 89 0 - 4.2-6.9 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 5.8-10.9 QG PRO 75 - HG3 ARG 370 far 0 90 0 - 6.1-7.9 QB ARG 70 - HG3 ARG 370 far 0 87 0 - 6.2-7.8 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 7.1-11.1 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 1 out of 18 assignments used, quality = 0.97: HG2 ARG 70 + QB ARG 70 OK 97 100 100 97 2.1-2.3 2.5=93, 1193/2.5=25, 2607/3.3=15, ~213=9...(10) QB LEU 84 - QB ARG 70 poor 11 97 30 38 1.6-3.9 8249/3.3=15, ~2996=12, 1195/2.5=8, 2.3/2573=5...(6) QD LYS 80 - QB ARG 70 far 2 100 3 - 2.3-6.6 ?HB3 LEU 73 - QB ARG 370 far 2 29 8 - 2.2-4.1 QB LEU 84 - QB ARG 370 far 0 97 0 - 3.8-6.7 QE MET 83 - QB ARG 70 far 0 63 0 - 3.9-5.8 HG2 ARG 70 - QB ARG 370 far 0 100 0 - 5.8-8.0 QE MET 83 - QB ARG 370 far 0 63 0 - 6.0-8.2 QD LYS 80 - QB ARG 370 far 0 100 0 - 7.8-11.6 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 7.8-18.0 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.0-11.4 HB2 LEU 45 - QB ARG 70 far 0 97 0 - 8.2-12.3 HG3 ARG 123 - HB2 GLU 353 far 0 85 0 - 8.3-16.3 HG LEU 89 - QB ARG 70 far 0 93 0 - 8.5-14.6 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 9.2-11.2 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.3-12.0 HB2 LEU 45 - QB ARG 370 far 0 97 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.69 A increased from 4.17 A): 1 out of 8 assignments used, quality = 0.63: QG2 THR 56 + HB2 GLU 53 OK 63 77 83 100 1.6-5.4 2081/1.8=90, 2078/2.5=83, 2.1/2102=73, 818/815=60...(14) ?HB3 LEU 73 - QB ARG 70 poor 13 88 45 32 4.0-5.0 1905/2.5=13, 998/995=10, 752/8.9=5, 2679/1010=4 QG2 THR 56 - HB2 GLU 353 far 6 77 8 - 3.6-9.4 ?HB3 LEU 73 - QB ARG 370 lone 1 88 50 3 2.2-4.1 1902/2.5=2 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 7.9-13.3 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 8.8-13.2 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 9.6-15.2 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 9.9-12.9 Violated in 6 structures by 0.14 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.4-3.4 3.2=100 HD3 PRO 75 + QB ARG 70 OK 22 97 25 92 2.2-5.0 2678/2.5=51, 2688/2.5=40, 1010=19, 2585/2.5=17...(13) QD ARG 74 - QB ARG 70 poor 16 65 25 - 1.8-5.8 HD2 ARG 44 - QB ARG 70 far 9 92 10 - 3.3-6.4 HD2 ARG 44 - QB ARG 370 far 7 92 8 - 3.3-5.8 HD3 ARG 70 - QB ARG 370 far 0 100 0 - 5.7-8.1 HD3 PRO 75 - QB ARG 370 far 0 97 0 - 6.2-8.3 QD ARG 74 - QB ARG 370 far 0 65 0 - 6.7-9.8 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 11 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-3.3 3.2=100 HA LEU 73 - QB ARG 370 far 0 100 0 - 3.9-5.4 HA LEU 73 - QB ARG 70 far 0 100 0 - 5.7-7.0 HD2 ARG 70 - QB ARG 370 far 0 100 0 - 5.7-8.4 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 6.1-11.4 QD ARG 124 - HB2 GLU 353 far 0 83 0 - 6.4-21.4 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 7.3-12.0 HB2 PHE 50 - HB2 GLU 353 far 0 46 0 - 9.1-12.9 QD ARG 124 - HB2 GLU 53 far 0 83 0 - 9.4-21.4 QD ARG 46 - QB ARG 70 far 0 73 0 - 9.4-11.9 QD ARG 46 - QB ARG 370 far 0 73 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 8 assignments used, quality = 0.81: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 27 76 40 88 2.4-6.4 2678/1.8=56, 2688/3.9=31, 2704/2608=19, ~2594=15...(10) QD ARG 74 - HG2 ARG 70 poor 11 54 20 - 2.1-6.8 HD2 ARG 44 - HG2 ARG 370 far 0 73 0 - 5.7-8.8 HD2 ARG 44 - HG2 ARG 70 far 0 73 0 - 5.8-8.9 HD3 PRO 75 - HG2 ARG 370 far 0 76 0 - 6.4-9.0 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 7.3-9.2 HD3 ARG 70 - HG2 ARG 370 far 0 74 0 - 7.5-9.5 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 2 out of 5 assignments used, quality = 0.83: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-3.0 3.0=100 HA LEU 73 + HG2 ARG 370 OK 33 78 50 84 2.5-3.8 2.9/2574=42, ~2572=36, ~2567=23, 2588/1.8=14...(12) HA LEU 73 - HG2 ARG 70 far 0 78 0 - 5.7-8.7 HD2 ARG 70 - HG2 ARG 370 far 0 75 0 - 7.0-10.1 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.0-13.1 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 13 65 20 - 2.0-7.5 HD3 PRO 75 - HG3 ARG 70 far 4 89 5 - 3.6-6.9 HD2 ARG 44 - HG3 ARG 370 far 0 85 0 - 4.6-8.3 HD2 ARG 44 - HG3 ARG 70 far 0 85 0 - 5.3-9.3 HD3 PRO 75 - HG3 ARG 370 far 0 89 0 - 5.7-8.1 HD3 ARG 70 - HG3 ARG 370 far 0 86 0 - 7.3-9.1 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 7.7-9.8 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 5 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 poor 18 89 25 82 2.1-4.4 2.9/2572=47, ~3646=30, ~2574=21, 2586/1.8=19...(10) HD2 ARG 70 - HG3 ARG 370 far 0 90 0 - 6.8-9.7 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 7.0-9.5 QD ARG 46 - HG3 ARG 70 far 0 60 0 - 9.4-13.7 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 = 0.72: HA ARG 70 + HG3 ARG 70 OK 72 90 80 100 3.5-3.8 3.9=100 HA ARG 70 - HG3 ARG 370 far 0 90 0 - 4.6-6.4 Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.87: HA GLN 71 + HD3 ARG 70 OK 73 89 83 99 1.9-5.8 2.9/273=72, ~274=53, 5.4/1188=52, ~276=44...(10) HD2 PRO 75 + HD3 ARG 70 OK 54 100 58 94 2.6-5.6 ~2678=55, 313/2605=52, 2592/1.8=30, 2594/3.0=30...(9) HD2 PRO 75 - HD3 ARG 370 far 0 100 0 - 7.6-11.2 HA GLN 71 - HD3 ARG 370 far 0 89 0 - 8.4-10.6 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 8.6-12.1 HA ARG 46 - HD3 ARG 70 far 0 92 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.39: HA GLU 67 + HD3 ARG 70 OK 39 100 40 99 2.3-7.4 2593/1.8=85, 2596/3.0=59, 3.0/2602=57, ~2601=44...(6) HA GLU 67 - HD3 ARG 370 far 0 100 0 - 5.4-10.2 HA LEU 86 - HD3 ARG 70 far 0 76 0 - 6.9-13.2 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 8.0-10.9 HA GLU 76 - HD3 ARG 370 far 0 83 0 - 8.1-11.1 HA3 GLY 39 - HD3 ARG 70 far 0 100 0 - 9.4-15.5 Violated in 20 structures by 2.92 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 5.45 A increased from 4.59 A): 2 out of 5 assignments used, quality = 0.90: HA GLN 71 + HD2 ARG 70 OK 74 81 93 100 2.8-5.2 2.9/274=69, ~273=64, 5.4/214=64, ~276=55...(13) HD2 PRO 75 + HD2 ARG 70 OK 62 100 63 99 2.0-4.6 ~2678=66, 313/2606=64, 2590/1.8=39, 2594/3.0=38...(13) HD2 PRO 75 - HD2 ARG 370 far 0 100 0 - 8.2-11.0 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 8.8-11.8 HA GLN 71 - HD2 ARG 370 far 0 81 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.38: HA GLU 67 + HD2 ARG 70 OK 38 100 40 96 1.7-6.6 2591/1.8=70, 3.0/2601=55, 2596/3.0=52, ~2602=36...(6) HA GLU 67 - HD2 ARG 370 far 0 100 0 - 5.4-10.1 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 7.2-10.5 HA LEU 86 - HD2 ARG 70 far 0 65 0 - 7.5-11.8 HA GLU 76 - HD2 ARG 370 far 0 73 0 - 8.5-10.9 Violated in 20 structures by 3.40 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 5.40 A increased from 4.55 A): 2 out of 5 assignments used, quality = 0.76: HD2 PRO 75 + HG3 ARG 70 OK 55 89 63 100 3.2-6.5 1.8/2678=98, 2590/3.0=31, 2592/3.0=31, ~2585=24...(7) HA GLN 71 + HG3 ARG 70 OK 47 56 85 100 3.1-5.8 ~276=65, 6.8=50, ~273=49, ~274=49...(10) HD2 PRO 75 - HG3 ARG 370 far 2 89 3 - 5.5-8.8 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 6.7-10.4 HA GLN 71 - HG3 ARG 370 far 0 56 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 1 out of 6 assignments used, quality = 0.37: HA GLU 67 + HG3 ARG 70 OK 37 89 43 98 2.7-5.5 2593/3.0=77, 2591/3.0=72, ~2601=39, ~2602=37...(6) HA GLU 67 - HG3 ARG 370 far 0 89 0 - 6.6-12.6 HA GLU 76 - HG3 ARG 370 far 0 60 0 - 7.4-9.6 HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.9-12.5 HA LEU 86 - HG3 ARG 70 far 0 53 0 - 8.7-12.7 HA3 GLY 39 - HG3 ARG 370 far 0 88 0 - 9.3-13.3 Violated in 18 structures by 1.35 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 6 assignments used, quality = 0.92: H ARG 70 + HD3 ARG 70 OK 90 100 90 100 2.3-4.3 989/3.2=92, 3.0/1188=87, 2607/3.0=75, 222/273=65...(14) H LEU 73 + HD3 ARG 70 OK 22 60 43 88 2.6-6.6 4.6/2605=45, 319/1188=39, 7.9/273=24, 2599/1.8=20...(7) H LEU 73 - HD3 ARG 370 far 3 60 5 - 4.5-7.1 H ARG 70 - HD3 ARG 370 far 0 100 0 - 6.4-9.7 H GLU 41 - HD3 ARG 370 far 0 100 0 - 8.1-12.5 H GLU 41 - HD3 ARG 70 far 0 100 0 - 8.6-12.5 Violated in 2 structures by 0.04 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 6 assignments used, quality = 0.00: HE ARG 44 + HD3 ARG 370 far 16 89 18 - 4.3-8.0 HE ARG 44 + HD3 ARG 70 far 4 89 5 - 4.9-10.1 H ARG 66 + HD3 ARG 70 far 3 68 5 - 4.9-8.6 H LEU 65 + HD3 ARG 70 far 0 81 0 - 7.3-10.4 H ARG 66 + HD3 ARG 370 far 0 68 0 - 7.5-12.6 H LEU 65 + HD3 ARG 370 far 0 81 0 - 9.1-13.1 Violated in 18 structures by 1.12 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 6 assignments used, quality = 0.96: H ARG 70 + HD2 ARG 70 OK 94 99 95 100 1.6-3.1 989/3.2=88, 3.0/214=84, 2607/3.0=66, 2597/1.8=59...(16) H LEU 73 + HD2 ARG 70 OK 30 76 43 94 1.8-6.6 319/214=47, 4.6/2606=41, 8321/2570=27, 4.7/240=22...(12) H LEU 73 - HD2 ARG 370 far 0 76 0 - 5.8-6.8 H ARG 70 - HD2 ARG 370 far 0 99 0 - 6.2-9.8 H GLU 41 - HD2 ARG 70 far 0 99 0 - 8.9-12.0 H GLU 41 - HD2 ARG 370 far 0 99 0 - 9.2-12.5 Violated in 1 structures by 0.01 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 poor 14 68 20 - 4.8-7.2 HE ARG 44 + HD2 ARG 370 far 9 89 10 - 4.0-8.4 HE ARG 44 + HD2 ARG 70 far 0 89 0 - 6.1-9.6 H ARG 66 + HD2 ARG 370 far 0 68 0 - 6.3-11.1 H LEU 65 + HD2 ARG 70 far 0 81 0 - 7.5-9.5 H LEU 65 + HD2 ARG 370 far 0 81 0 - 7.9-11.6 Violated in 20 structures by 1.02 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.39: H GLU 67 + HD2 ARG 70 OK 39 100 40 98 3.6-5.4 3.0/2593=73, 2602/1.8=71, ~2591=49, ~2596=35...(6) HH2 TRP 72 - HD2 ARG 70 far 7 95 8 - 3.0-6.2 H GLU 67 - HD2 ARG 370 far 2 100 3 - 4.8-10.3 HZ2 TRP 72 - HD2 ARG 70 far 2 83 3 - 4.3-7.3 HZ2 TRP 72 - HD2 ARG 370 far 0 83 0 - 5.2-7.0 QE PHE 47 - HD2 ARG 70 far 0 90 0 - 5.6-8.5 HH2 TRP 72 - HD2 ARG 370 far 0 95 0 - 5.7-7.6 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 7.7-11.9 Violated in 20 structures by 4.86 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 8 assignments used, quality = 0.27: H GLU 67 + HD3 ARG 70 OK 27 100 28 99 3.0-7.1 2601/1.8=87, 3.0/2591=76, ~2593=59, ~2596=40...(6) HH2 TRP 72 - HD3 ARG 70 far 2 95 3 - 3.1-6.9 HH2 TRP 72 - HD3 ARG 370 far 2 95 3 - 5.1-7.6 HZ2 TRP 72 - HD3 ARG 70 far 2 83 3 - 5.1-7.7 HZ2 TRP 72 - HD3 ARG 370 far 0 83 0 - 5.3-7.3 H GLU 67 - HD3 ARG 370 far 0 100 0 - 6.3-10.8 QE PHE 47 - HD3 ARG 70 far 0 90 0 - 6.6-9.2 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 8.7-12.0 Violated in 20 structures by 4.46 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.97 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.9-4.5 4.9=100 H LEU 73 - HG3 ARG 370 poor 20 49 50 82 3.4-4.8 4.0/2572=70, ~2586=19, 3.0/2588=15, ~2648=11 H LEU 73 - HG3 ARG 70 far 5 49 10 - 4.5-7.2 H ARG 70 - HG3 ARG 370 far 0 90 0 - 6.0-7.8 H GLU 41 - HG3 ARG 370 far 0 90 0 - 7.1-11.8 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: H ARG 74 + HG3 ARG 370 poor 17 87 20 - 4.5-6.1 H ARG 74 + HG3 ARG 70 far 4 87 5 - 4.4-6.6 Violated in 18 structures by 1.33 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.50 A increased from 5.01 A): 1 out of 3 assignments used, quality = 0.54: H ARG 74 + HD3 ARG 70 OK 54 99 55 99 2.4-6.2 2610/1188=81, 2606/1.8=76, 2608/3.0=53, 995/3.2=36...(7) H ARG 74 - HD3 ARG 370 far 2 99 3 - 5.5-8.3 H ARG 48 - HD3 ARG 70 far 0 63 0 - 9.4-13.0 Violated in 3 structures by 0.08 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.52: H ARG 74 + HD2 ARG 70 OK 52 100 53 100 1.8-6.6 2610/214=79, 2605/1.8=76, 2608/3.0=55, 995/3.2=37...(11) H ARG 74 - HD2 ARG 370 far 0 100 0 - 7.0-7.9 Violated in 3 structures by 0.13 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 3 assignments used, quality = 0.75: H ARG 70 + HG2 ARG 70 OK 75 77 98 100 2.1-4.4 989/2.5=93, 4.9=78, 3.0/1193=78, 222/5.0=47...(13) H ARG 70 - HG2 ARG 370 far 0 77 0 - 5.8-7.9 H GLU 41 - HG2 ARG 370 far 0 77 0 - 8.9-13.2 Violated in 2 structures by 0.02 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 5.50 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.64: H ARG 74 + HG2 ARG 70 OK 64 78 83 99 3.7-5.8 2610/1193=81, 2606/3.0=70, 2605/3.0=68, 995/2.5=39...(7) H ARG 74 - HG2 ARG 370 poor 18 78 33 70 5.1-6.2 4.6/2574=52, 3.6/2586=27, 4.6/1902=11, 1001/1782=5 Violated in 7 structures by 0.08 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.4-2.7 3.0=100 H ARG 70 - HA ARG 370 far 0 100 0 - 5.9-8.9 H GLU 41 - HA ARG 70 far 0 100 0 - 8.4-10.3 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.82: H ARG 74 + HA ARG 70 OK 82 100 83 100 2.0-4.1 314=86, 290/319=48, 2704/2688=37, 2605/1188=34...(11) H ARG 74 - HA ARG 370 far 0 100 0 - 7.4-9.0 Violated in 7 structures by 0.27 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 9 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLU 67 - HG2 GLN 71 far 0 81 0 - 3.7-7.6 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.0-6.6 QB GLU 67 - HG2 GLN 371 far 0 81 0 - 4.5-11.6 QB GLN 71 - HG2 GLN 371 far 0 100 0 - 5.9-12.7 QG GLU 90 - HG2 GLN 371 far 0 100 0 - 6.8-15.1 HB2 LEU 68 - HG2 GLN 371 far 0 83 0 - 7.5-12.8 QB GLU 85 - HG2 GLN 71 far 0 83 0 - 9.2-12.6 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 9.2-11.9 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 12 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.3-3.0 3.0=100 HG3 GLN 64 - HB3 GLN 364 far 1 49 3 - 1.9-12.8 HG2 GLU 113 - HB3 GLN 364 far 0 83 0 - 6.1-18.4 HG3 GLN 71 - QB GLN 371 far 0 100 0 - 6.4-13.3 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 7.4-12.3 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 7.8-12.7 QB GLU 90 - QB GLN 371 far 0 87 0 - 7.9-12.4 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 8.6-11.5 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 9.3-13.3 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 9.6-16.4 HG3 GLN 64 - QB GLN 371 far 0 60 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 1 out of 8 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 371 far 8 76 10 - 2.1-8.6 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 3.9-10.2 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 4.8-9.1 HG2 GLN 71 - HG3 GLN 371 far 0 99 0 - 6.1-15.7 HA ARG 44 - HG3 GLN 371 far 0 83 0 - 6.6-10.5 QB PRO 40 - QG GLN 82 far 0 75 0 - 8.1-16.1 HG2 GLN 64 - HG3 GLN 371 far 0 95 0 - 9.7-16.7 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 6 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 0 63 0 - 4.7-7.9 QB ALA 63 + HG2 GLN 371 far 0 98 0 - 8.6-11.0 QG ARG 74 + HG2 GLN 371 far 0 63 0 - 9.4-14.4 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.9-13.0 Violated in 20 structures by 2.38 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 9 assignments used, quality = 0.00: QG ARG 74 + QG GLN 82 far 2 62 3 - 4.1-8.6 QG ARG 74 + HG3 GLN 71 far 0 63 0 - 5.2-9.3 QG ARG 74 + QG GLN 382 far 0 62 0 - 7.7-15.0 QB ALA 63 + HG3 GLN 371 far 0 98 0 - 8.5-12.3 QG ARG 74 + HG3 GLN 371 far 0 63 0 - 9.1-15.3 QB ALA 63 + QG GLN 82 far 0 98 0 - 9.1-16.2 Violated in 20 structures by 2.27 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 371 far 0 81 0 - 6.2-11.4 QG1 VAL 77 + QG GLN 82 far 0 80 0 - 6.7-10.9 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 7.2-10.0 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 8.0-12.3 QG1 VAL 88 + QG GLN 382 far 0 88 0 - 8.3-15.0 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 8.5-12.4 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 9.5-13.4 Violated in 20 structures by 2.91 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 5.8-10.5 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 7.5-9.9 QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 8.8-12.0 Violated in 20 structures by 2.07 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 - 6.6-10.3 HA PRO 75 + QG GLN 82 far 0 99 0 - 7.6-12.4 HA PRO 75 + QG GLN 382 far 0 99 0 - 8.8-16.2 Violated in 20 structures by 5.51 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-3.7 3.5=100 HE22 GLN 71 - HG2 GLN 371 far 0 100 0 - 6.5-16.3 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 5.24 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.89: H TRP 72 + HG2 GLN 71 OK 89 99 90 100 2.8-5.0 5.1=100 HZ2 TRP 72 - HG2 GLN 371 far 7 96 8 - 5.0-8.7 H TRP 72 - HG2 GLN 371 far 2 99 3 - 5.2-11.1 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 6.2-9.3 QE PHE 47 - HG2 GLN 371 far 0 90 0 - 6.3-10.1 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.6-10.4 Violated in 4 structures by 0.07 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 8 assignments used, quality = 0.97: HE21 GLN 71 + HG2 GLN 71 OK 97 99 98 100 2.1-3.5 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.0-9.9 HE21 GLN 71 - HG2 GLN 371 far 0 99 0 - 5.1-14.9 H ALA 43 - HG2 GLN 371 far 0 96 0 - 5.5-11.5 H ALA 42 - HG2 GLN 371 far 0 100 0 - 6.1-12.1 H ALA 42 - HG2 GLN 71 far 0 100 0 - 7.8-12.3 H GLN 82 - HG2 GLN 71 far 0 81 0 - 9.4-13.4 H GLU 85 - HG2 GLN 71 far 0 100 0 - 9.5-12.0 Violated in 1 structures by 0.01 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.88: H GLN 71 + HG2 GLN 71 OK 88 98 90 100 1.3-3.2 271=97, 275/2.5=72, 272/1.8=61, 225/5.1=31...(10) H GLN 71 - HG2 GLN 371 far 0 98 0 - 7.2-12.5 Violated in 4 structures by 0.17 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.1-4.1 3.5=100 HE22 GLN 71 - HG3 GLN 371 far 0 100 0 - 4.9-17.2 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 7 assignments used, quality = 0.92: H TRP 72 + HG3 GLN 71 OK 92 99 93 100 3.5-5.5 5.1=100 HZ2 TRP 72 - HG3 GLN 371 far 2 96 3 - 4.7-9.0 H TRP 72 - HG3 GLN 371 far 0 99 0 - 6.1-12.2 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 6.8-9.9 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 6.9-10.9 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 7.5-11.2 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 9.7-13.9 Violated in 1 structures by 0.01 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.95: HE21 GLN 71 + HG3 GLN 71 OK 90 95 95 100 2.2-3.9 3.5=100 H GLN 82 + QG GLN 82 OK 50 65 85 92 2.1-4.0 4.4=59, 3.0/305=53, 347/4.3=28, 335/7.1=13...(9) HE21 GLN 71 - HG3 GLN 371 far 0 95 0 - 4.0-15.6 H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.8-9.8 H GLU 85 - QG GLN 82 far 0 100 0 - 5.1-6.8 H GLN 82 - QG GLN 382 far 0 65 0 - 6.2-13.7 H ALA 43 - HG3 GLN 371 far 0 87 0 - 6.3-12.7 H ALA 42 - HG3 GLN 371 far 0 100 0 - 6.9-12.9 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.3-12.4 H GLU 85 - QG GLN 382 far 0 100 0 - 8.6-12.7 H GLU 85 - HG3 GLN 71 far 0 100 0 - 9.7-12.7 H GLN 82 - HG3 GLN 71 far 0 65 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 4.18 A increased from 3.72 A): 1 out of 5 assignments used, quality = 0.85: H GLN 71 + HG3 GLN 71 OK 85 92 93 100 1.7-4.3 2624/1.8=88, 272=87, 275/2.5=81, 225/5.1=42...(8) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.3-8.0 H ARG 74 - QG GLN 82 far 0 65 0 - 7.2-11.2 H GLN 71 - HG3 GLN 371 far 0 92 0 - 7.4-13.5 H ARG 74 - HG3 GLN 371 far 0 65 0 - 8.1-13.5 Violated in 3 structures by 0.03 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.1-2.9 3.1=100 H TYR 52 - HB3 GLN 364 far 0 67 0 - 5.7-10.9 H GLN 71 - QB GLN 371 far 0 98 0 - 7.1-10.7 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.6-11.4 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 2 assignments used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.4-2.9 2.9=100 H GLN 71 - HA GLN 371 far 0 98 0 - 7.8-11.9 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 2.6-3.2 3.6=100 H TRP 72 - HA GLN 371 far 0 95 0 - 5.8-9.7 HZ2 TRP 72 - HA GLN 371 far 0 99 0 - 6.3-8.3 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 7.8-8.8 H GLU 67 - HA GLN 71 far 0 60 0 - 7.8-9.9 H GLU 67 - HA GLN 371 far 0 60 0 - 9.1-12.7 QE PHE 47 - HA GLN 371 far 0 97 0 - 9.2-10.9 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.7-11.0 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 3.1-4.0 3.9=100 QE PHE 47 - HB3 GLN 364 poor 18 90 35 58 1.9-4.8 2342/1.8=48, 2.2/301=5, 93/6.1=5, 318/7.2=5...(6) H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.5-6.4 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 4.6-8.1 HZ2 TRP 72 - QB GLN 371 far 0 100 0 - 5.0-7.6 H TRP 72 - QB GLN 371 far 0 85 0 - 5.6-9.4 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 5.8-8.4 H GLU 67 - HB3 GLN 364 far 0 63 0 - 6.0-12.3 H GLU 67 - QB GLN 71 far 0 76 0 - 6.1-8.2 QE PHE 47 - QB GLN 371 far 0 100 0 - 6.7-8.5 H GLU 67 - QB GLN 371 far 0 76 0 - 6.8-11.1 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.0-9.1 HZ2 TRP 72 - HB3 GLN 364 far 0 91 0 - 8.5-11.9 Violated in 6 structures by 0.01 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 1.6-3.4 1629=90, 223/220=63, 2635/1.8=61, 125/124=41...(9) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.5-9.3 QG ARG 74 - HB3 TRP 372 far 0 63 0 - 5.8-12.1 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 6.4-10.6 QG ARG 66 - HB3 TRP 372 far 0 76 0 - 7.0-9.8 QB ALA 43 - HB3 TRP 372 far 0 100 0 - 7.2-10.6 HG2 LYS 80 - HB3 TRP 72 far 0 99 0 - 9.2-14.9 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.50 A increased from 5.27 A): 1 out of 5 assignments used, quality = 0.59: ?HB3 LEU 73 + HB3 TRP 72 OK 59 98 60 100 5.0-6.0 2636/1.8=97, 754/4.6=96, 209/124=44, 236/6.1=37...(10) HG LEU 73 - HB3 TRP 72 far 0 100 0 - 5.8-8.2 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 5.8-8.5 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 7.9-12.6 Violated in 7 structures by 0.15 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.75: QB ALA 43 + HB2 TRP 72 OK 75 97 78 100 2.0-4.6 1629/1.8=96, 223/3.9=77, 125/4.2=53, 1630=37...(7) ?HB3 LEU 73 - HB2 TRP 72 poor 9 46 20 - 4.5-5.9 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 6.2-10.7 QB ALA 43 - HB2 TRP 372 far 0 97 0 - 6.5-9.8 QG ARG 66 - HB2 TRP 372 far 0 63 0 - 7.5-10.1 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 8.4-11.6 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 9.8-14.2 HG2 LYS 80 - HB2 TRP 72 far 0 100 0 - 9.9-15.2 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 = 0.80: ?HB3 LEU 73 + HB2 TRP 72 OK 80 97 83 100 4.5-5.9 2634/1.8=97, 754/4.6=95, 209/4.2=50, 236/6.1=37...(10) HG LEU 73 - HB2 TRP 72 far 0 99 0 - 5.7-7.7 HG LEU 73 - HB2 TRP 372 far 0 99 0 - 6.6-11.7 Violated in 3 structures by 0.03 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 5.46 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.85: HA CYS 69 + HB3 TRP 72 OK 85 97 88 100 3.5-5.6 2553=92, 2638/1.8=81, 123/124=78, 247/228=76...(9) HA CYS 69 - HB3 TRP 372 far 0 97 0 - 8.9-11.6 Violated in 4 structures by 0.17 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 = 0.47: HA CYS 69 + HB2 TRP 72 OK 47 90 53 100 4.8-6.2 2637/1.8=82, 123/4.2=78, 247/3.9=66, 2537/3.9=65...(7) HA CYS 69 - HB2 TRP 372 far 0 90 0 - 8.2-10.8 Violated in 10 structures by 0.34 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 2.5-3.3 3.9=100 HD1 TRP 72 - HB3 TRP 372 far 0 60 0 - 6.0-10.5 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 3.0-3.5 228=99, 315/4.6=38, 5.4/220=28, 247/2553=28...(12) HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.3-6.5 H TRP 72 - HB3 TRP 372 far 0 99 0 - 6.5-9.6 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 7.9-10.1 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 8.4-10.3 QE PHE 47 - HB3 TRP 372 far 0 89 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.77 A increased from 4.24 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.2-4.6 4.6=100 H LEU 73 - HB3 TRP 372 far 0 99 0 - 7.8-12.4 H ARG 78 - HB3 TRP 72 far 0 65 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 1 out of 4 assignments used, quality = 0.53: H GLN 71 + HB3 TRP 72 OK 53 60 90 98 4.7-5.4 4.6/228=76, 7.4=42, 6.9/2637=36, 2928/7.6=33...(9) H GLN 71 - HB3 TRP 372 far 11 60 18 - 3.8-8.0 H ARG 74 - HB3 TRP 72 far 2 95 3 - 5.3-6.8 H ARG 74 - HB3 TRP 372 far 0 95 0 - 8.3-12.2 Violated in 4 structures by 0.04 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.37: H ARG 44 + HB3 TRP 72 OK 37 63 65 92 2.6-5.9 3.6/2633=83, 647/3.9=45, 4.6/695=9 H ARG 44 - HB3 TRP 372 far 0 63 0 - 9.0-13.5 H ARG 48 - HB3 TRP 72 far 0 63 0 - 9.8-12.1 Violated in 3 structures by 0.05 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 2.6-3.1 3.9=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.26 A increased from 4.01 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 3.7-4.1 3.9=100 H TRP 72 - HB2 TRP 372 far 0 99 0 - 4.9-8.3 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.2-6.5 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 8.7-10.7 HZ2 TRP 72 - HB2 TRP 372 far 0 95 0 - 9.3-10.9 Violated in 0 structures by 0.00 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 2.2-4.5 4.6=100 H LEU 73 - HB2 TRP 372 far 0 99 0 - 6.1-11.1 H ARG 78 - HB2 TRP 72 far 0 65 0 - 8.5-10.6 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 2 assignments used, quality = 0.00: H ARG 74 + HB2 TRP 72 far 2 98 3 - 4.7-6.6 H ARG 74 + HB2 TRP 372 far 0 98 0 - 6.7-10.7 Violated in 19 structures by 1.45 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 5.31 A increased from 4.72 A): 3 out of 12 assignments used, quality = 0.90: QE MET 83 + HA LEU 73 OK 82 100 83 100 3.0-5.7 1635/4.1=87, 2937/4.1=67, 996/3.6=42, ~1898=38...(13) HG2 ARG 70 + HA LEU 373 OK 31 63 50 100 2.5-3.8 3646/3.0=91, ~2572=67, ~2567=46, 2586=19...(12) HB3 ARG 74 + HA LEU 73 OK 20 71 30 95 4.3-6.0 5.6=83, 6.8/2650=41, 6.9/1922=31, 7.6/236=16 HB3 ARG 74 - HA LEU 373 poor 19 71 28 - 3.8-8.8 QB LEU 84 - HA LEU 73 poor 18 89 20 - 4.5-6.7 QB LEU 84 - HA LEU 373 far 0 89 0 - 5.5-7.8 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 5.7-8.7 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 6.1-10.2 QE MET 83 - HA LEU 373 far 0 100 0 - 6.1-7.9 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 6.2-10.6 HB2 LEU 45 - HA LEU 73 far 0 89 0 - 7.4-12.0 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-3.0 753/3.0=91, 1900/2.9=90, 1899=82, 1895/4.1=74...(10) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 5.1-6.4 QD2 LEU 87 - HA LEU 373 far 0 65 0 - 5.3-7.2 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 - HA LEU 73 far 0 92 0 - 4.3-7.0 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-3.0 3.0=100 HA ARG 74 - HB3 ARG 374 far 0 99 0 - 7.6-12.1 Violated in 0 structures by 0.00 A. Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 1 out of 11 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 113 far 0 75 0 - 5.4-6.3 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 5.6-11.0 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 5.6-19.0 HD2 PRO 112 - HB3 GLU 381 far 0 86 0 - 6.7-15.1 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 6.9-15.6 HA ARG 74 - HB2 ARG 374 far 0 100 0 - 7.3-12.6 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 7.3-9.8 HA ALA 102 - HB3 GLU 413 far 0 75 0 - 7.7-24.8 HA GLN 64 - HB3 GLU 81 far 0 79 0 - 7.9-16.3 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 8.2-13.0 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 1 out of 3 assignments used, quality = 0.89: HA ARG 74 + QD ARG 74 OK 89 99 90 100 1.3-4.2 4.2=95, 1265/2.1=89, 3.8/2675=19, 5.6/2701=12...(6) HA ARG 74 - QD ARG 374 far 0 99 0 - 4.5-12.8 HA GLN 64 - QD ARG 74 far 0 87 0 - 9.1-14.8 Violated in 5 structures by 0.06 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.1-3.4 3.4=100 HA ARG 74 - QG ARG 374 far 0 99 0 - 5.0-12.1 HA GLN 64 - HG LEU 345 far 0 46 0 - 8.9-12.7 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 70 - QG ARG 74 poor 12 57 35 62 3.6-5.4 2610/4.3=29, 2688/4.4=24, 1904/6.7=15, 319/6.6=9 HA MET 83 - QG ARG 74 far 9 90 10 - 3.6-8.6 HA ARG 70 - QG ARG 374 far 0 57 0 - 5.2-11.3 HA MET 83 - QG ARG 374 far 0 90 0 - 5.8-13.0 HA ARG 70 - HG LEU 45 far 0 28 0 - 9.1-14.3 Violated in 12 structures by 0.35 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 8 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 far 15 85 18 - 1.5-4.5 HD3 PRO 75 - QG ARG 374 far 0 85 0 - 5.5-12.3 QD ARG 74 - QG ARG 374 far 0 100 0 - 5.6-13.2 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 6.6-9.9 HD2 ARG 44 - HG LEU 345 far 0 51 0 - 7.7-15.6 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 8.1-12.6 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 8.4-12.6 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 8 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 poor 20 57 35 - 3.3-7.0 HB2 LEU 87 + HG LEU 45 far 0 60 0 - 6.5-12.0 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 7.6-9.9 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 7.7-11.9 HB VAL 88 + HG LEU 45 far 0 60 0 - 7.8-14.5 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 8.8-14.5 HB VAL 88 + QG ARG 74 far 0 100 0 - 9.8-13.4 HB VAL 88 + QG ARG 374 far 0 100 0 - 9.9-14.9 Violated in 10 structures by 0.37 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + QD ARG 74 far 0 95 0 - 6.7-10.5 HG2 GLU 41 + QD ARG 74 far 0 100 0 - 7.9-15.0 HB VAL 88 + QD ARG 74 far 0 98 0 - 8.6-14.0 HB2 LEU 87 + QD ARG 374 far 0 95 0 - 8.7-12.4 Violated in 20 structures by 4.13 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 - 5.5-10.4 QG ARG 74 - QD ARG 374 far 0 100 0 - 5.6-13.2 QG ARG 66 - QD ARG 374 far 0 100 0 - 6.1-11.2 QB ALA 43 - QD ARG 74 far 0 78 0 - 7.4-10.0 QB ALA 43 - QD ARG 374 far 0 78 0 - 9.5-14.0 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 18 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 GLU 41 - HG LEU 45 poor 13 58 23 - 1.9-6.8 HG LEU 84 - QG ARG 74 far 9 89 10 - 2.1-4.8 QE MET 83 - QG ARG 74 poor 6 63 40 24 1.5-4.3 1641/2.1=13, 2937/6.4=6, 996/4.3=6, 1921/6.4=2 QE MET 83 - QG ARG 374 far 0 63 0 - 3.1-10.8 QB ARG 48 - HG LEU 45 far 0 44 0 - 3.6-6.8 HG LEU 84 - QG ARG 374 far 0 89 0 - 5.3-11.3 HG LEU 86 - HG LEU 45 far 0 59 0 - 5.8-14.2 HG LEU 87 - QG ARG 74 far 0 99 0 - 5.9-8.9 HG LEU 87 - QG ARG 374 far 0 99 0 - 6.0-10.3 HG LEU 86 - QG ARG 74 far 0 100 0 - 6.3-11.5 HB3 ARG 74 - QG ARG 374 far 0 100 0 - 6.3-13.5 HG LEU 87 - HG LEU 45 far 0 58 0 - 6.4-14.7 HG LEU 86 - QG ARG 374 far 0 100 0 - 6.9-11.4 QB ARG 48 - HG LEU 345 far 0 44 0 - 8.4-14.6 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 8.8-13.8 HG LEU 87 - HG LEU 345 far 0 58 0 - 9.7-17.0 HG3 PRO 112 - QG ARG 374 far 0 83 0 - 9.8-17.1 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 9 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 QB ARG 46 - HG LEU 45 far 0 60 0 - 3.3-6.9 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 4.0-7.9 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 5.1-15.7 HB2 ARG 74 - QG ARG 374 far 0 100 0 - 6.3-13.2 QB ARG 46 - HG LEU 345 far 0 60 0 - 7.0-17.6 HB2 LEU 65 - HG LEU 45 far 0 37 0 - 7.8-13.6 HB2 LEU 93 - HG LEU 345 far 0 57 0 - 9.1-20.7 HB2 LEU 93 - HG LEU 45 far 0 57 0 - 9.5-18.1 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 2.0-3.3 3.2=100 HD3 PRO 75 + HB3 ARG 74 OK 52 73 75 95 1.2-2.9 2677=55, 1.8/2684=53, 994/3.9=47, 2663/1.8=21...(10) HD2 ARG 70 - HB3 ARG 74 poor 15 68 23 - 1.9-6.8 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 5.0-9.2 QD ARG 74 - HB3 ARG 374 far 0 99 0 - 7.0-14.4 HD2 ARG 44 - HB3 GLU 341 far 0 74 0 - 7.2-15.1 HD3 PRO 75 - HB3 ARG 374 far 0 73 0 - 7.7-12.4 HD2 ARG 44 - HB3 ARG 74 far 0 85 0 - 8.1-13.3 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 8.6-14.6 HD2 ARG 44 - HB3 ARG 374 far 0 85 0 - 9.2-13.8 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 9.2-10.3 HD2 ARG 70 - HB3 GLU 41 far 0 58 0 - 9.2-13.1 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 18 assignments used, quality = 0.98: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-3.5 3.2=100 HD3 PRO 75 + HB2 ARG 74 OK 44 60 75 97 2.5-3.8 4.8=54, ~2684=52, 994/3.9=52, 2677/1.8=47...(10) HD2 ARG 70 - HB2 ARG 74 poor 18 81 23 - 1.6-6.8 HA LEU 73 - HB2 ARG 374 far 8 63 13 - 3.6-9.6 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.2-5.5 QD ARG 74 - HB3 GLU 81 far 0 79 0 - 4.3-9.4 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 4.3-12.2 QD ARG 74 - HB3 GLU 381 far 0 79 0 - 6.1-17.3 QD ARG 74 - HB2 ARG 374 far 0 96 0 - 6.4-14.0 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 6.9-12.6 HD3 PRO 75 - HB2 ARG 374 far 0 60 0 - 7.0-12.1 HD2 ARG 44 - HB2 ARG 74 far 0 73 0 - 7.5-13.1 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 8.0-10.4 HD2 ARG 44 - HB2 ARG 374 far 0 73 0 - 8.5-13.2 HD2 ARG 70 - HB3 GLU 413 far 0 54 0 - 8.6-20.4 HA LEU 73 - HB3 GLU 381 far 0 48 0 - 9.4-14.9 QD ARG 74 - HB3 GLU 413 far 0 68 0 - 9.8-21.5 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 18 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 QG ARG 66 - HB3 GLU 81 far 9 85 10 - 2.9-9.7 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 3.6-13.9 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 4.0-7.9 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 5.1-15.7 QG ARG 66 - HB2 ARG 374 far 0 100 0 - 6.0-9.9 QG ARG 74 - HB2 ARG 374 far 0 100 0 - 6.3-13.2 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 6.6-8.9 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 6.7-13.3 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 7.0-9.9 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 7.5-13.5 QB ALA 43 - HB2 ARG 374 far 0 78 0 - 9.1-14.0 QB ALA 43 - HB3 GLU 81 far 0 61 0 - 9.5-16.2 HG12 ILE 100 - HB3 GLU 413 far 0 70 0 - 9.9-20.8 Violated in 0 structures by 0.00 A. Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 1 out of 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 poor 13 54 25 - 1.9-6.8 QB ALA 43 - HB3 GLU 341 far 0 68 0 - 5.0-12.1 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 5.6-6.3 QG ARG 74 - HB3 ARG 374 far 0 100 0 - 6.3-13.5 QG ARG 66 - HB3 ARG 374 far 0 100 0 - 6.4-11.0 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.4-9.4 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 7.4-9.8 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 8.8-13.8 QG ARG 66 - HB3 GLU 341 far 0 92 0 - 9.1-14.6 QB ALA 95 - HB3 GLU 41 far 0 61 0 - 9.2-15.5 QB ALA 43 - HB3 ARG 374 far 0 78 0 - 9.7-14.3 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 9 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 5.3-10.5 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 6.2-8.4 QB ARG 46 - HB3 GLU 341 far 0 93 0 - 6.6-15.6 HB3 GLU 81 - HB3 ARG 374 far 0 89 0 - 8.2-17.5 HB2 ARG 74 - HB3 ARG 374 far 0 100 0 - 8.5-13.8 HB2 LEU 65 - HB3 GLU 41 far 0 63 0 - 8.5-14.4 HB2 LEU 93 - HB3 GLU 41 far 0 90 0 - 9.0-18.5 HB2 LEU 93 - HB3 GLU 341 far 0 90 0 - 9.9-20.8 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 25 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 3 63 5 - 2.6-4.1 HG LEU 86 - HB3 GLU 381 far 2 85 3 - 1.9-10.4 HG LEU 84 - HB2 ARG 74 lone 1 89 38 4 1.5-4.0 ~1937=4 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 4.0-7.9 QE MET 83 - HB3 GLU 381 far 0 48 0 - 4.1-11.9 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.2-6.6 QE MET 83 - HB2 ARG 374 far 0 63 0 - 5.2-11.1 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 5.3-10.5 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 5.6-9.6 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 5.9-11.6 HG3 PRO 112 - HB3 GLU 381 far 0 65 0 - 5.9-14.1 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 6.0-10.1 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 6.4-13.1 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.6-8.1 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 6.6-9.3 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 6.8-11.6 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.9-13.7 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 7.0-12.0 HG LEU 86 - HB2 ARG 374 far 0 100 0 - 7.0-14.1 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 7.5-12.1 HB3 ARG 74 - HB3 GLU 381 far 0 85 0 - 8.2-17.5 HB3 ARG 74 - HB2 ARG 374 far 0 100 0 - 8.5-13.8 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 8.9-11.7 HB ILE 100 - HB3 GLU 413 far 0 67 0 - 9.9-20.6 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 - 7.6-10.5 H LEU 87 + QD ARG 374 far 0 73 0 - 8.0-12.7 Violated in 20 structures by 3.72 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.36: H ARG 78 + QD ARG 74 OK 36 87 50 83 2.5-6.5 2673/2.1=64, 1025/1641=33, 296/8.4=18, 8.6/2701=8 H LEU 73 - QD ARG 74 far 13 89 15 - 3.6-6.0 H ARG 78 - QD ARG 374 far 7 87 8 - 4.8-13.1 H LEU 73 - QD ARG 374 far 0 89 0 - 5.4-12.4 Violated in 13 structures by 0.50 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 7 98 8 - 3.6-5.5 H LEU 84 + HA ARG 374 far 0 98 0 - 7.3-11.1 Violated in 19 structures by 2.10 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 0 out of 4 assignments used, quality = 0.00: H TRP 72 + HA ARG 74 far 9 93 10 - 4.2-6.5 HZ2 TRP 72 + HA ARG 74 far 0 100 0 - 6.7-9.7 H TRP 72 + HA ARG 374 far 0 93 0 - 7.5-10.9 HZ2 TRP 72 + HA ARG 374 far 0 100 0 - 7.9-10.3 Violated in 18 structures by 1.03 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 ARG 78 + HB3 ARG 74 far 12 97 13 - 3.1-5.9 H LEU 84 + HB3 ARG 74 far 0 97 0 - 4.3-6.8 H ARG 78 + HB3 ARG 374 far 0 97 0 - 7.2-12.0 H LEU 84 + HB3 ARG 374 far 0 97 0 - 7.2-12.6 H LEU 84 + HB3 GLU 41 far 0 87 0 - 8.6-13.8 H CYS 49 + HB3 GLU 41 far 0 89 0 - 9.5-11.3 Violated in 16 structures by 1.32 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 1 out of 5 assignments used, quality = 0.22: H ARG 78 + QG ARG 74 OK 22 100 33 68 2.9-5.2 2669/2.1=37, 4.3/8198=17, 2714/6.3=16, 296/7.7=16...(6) H LEU 84 - QG ARG 74 far 6 83 8 - 1.7-6.1 H LEU 84 - QG ARG 374 far 0 83 0 - 4.8-11.4 H ARG 78 - QG ARG 374 far 0 100 0 - 4.9-12.4 H CYS 49 - HG LEU 45 far 0 60 0 - 5.7-8.7 Violated in 12 structures by 1.54 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 50 97 55 93 1.8-4.4 3.2/2684=46, 2653/3.8=35, 5.1/313=28, ~2677=28...(12) HD3 ARG 70 - HD2 PRO 75 far 10 83 13 - 2.6-5.6 QD ARG 74 - HD2 PRO 375 far 0 97 0 - 6.1-12.5 HD3 PRO 75 - HD2 PRO 375 far 0 99 0 - 6.9-11.8 HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 7.3-13.6 HD3 ARG 70 - HD2 PRO 375 far 0 83 0 - 7.6-11.2 HD2 ARG 44 - HD2 PRO 375 far 0 100 0 - 9.2-12.3 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 2 96 3 - 4.3-7.6 HG3 ARG 70 + HA PRO 75 far 0 96 0 - 5.0-9.9 HB3 ARG 78 + HA PRO 375 far 0 96 0 - 6.6-10.7 HG3 ARG 70 + HA PRO 375 far 0 96 0 - 9.1-10.8 Violated in 19 structures by 1.34 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 1 out of 8 assignments used, quality = 0.55: HB3 ARG 74 + HD3 PRO 75 OK 55 76 75 96 1.2-2.9 2684/1.8=71, 4.8=48, 3.9/2704=41, 6.7/2703=15...(11) HG LEU 84 - HD3 PRO 75 far 2 100 3 - 3.6-7.3 HG LEU 87 - HD3 PRO 75 far 0 96 0 - 5.4-9.8 HG LEU 87 - HD3 PRO 375 far 0 96 0 - 5.9-10.9 HG LEU 84 - HD3 PRO 375 far 0 100 0 - 7.0-12.5 HG LEU 86 - HD3 PRO 375 far 0 92 0 - 7.4-12.8 HB3 ARG 74 - HD3 PRO 375 far 0 76 0 - 7.7-12.4 HG LEU 86 - HD3 PRO 75 far 0 92 0 - 9.8-12.4 Violated in 10 structures by 0.49 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 0 out of 8 assignments used, quality = 0.00: HG3 ARG 70 - HD3 PRO 75 poor 19 100 23 82 3.6-6.9 3.9/2688=44, 2594/1.8=27, 1.8/2585=24, ~2590=16...(8) ?HB3 LEU 73 - HD3 PRO 75 far 1 58 3 - 4.1-5.8 HG3 ARG 70 - HD3 PRO 375 far 0 100 0 - 5.7-8.1 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.3-9.0 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 6.4-12.1 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 8.7-12.1 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.2-11.0 Violated in 11 structures by 0.21 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 5.50 A increased from 4.80 A): 2 out of 4 assignments used, quality = 0.81: ?HB3 LEU 73 + HD3 PRO 75 OK 70 91 80 96 4.1-5.8 752/2703=60, 998/2704=52, 1905/2688=30, 235/6.7=29...(8) HB2 LEU 73 + HD3 PRO 75 OK 38 95 40 100 4.0-6.9 1.8/2681=82, 4.6/2704=71, 4.0/2703=66, 6.8/2677=45...(8) ?HB3 LEU 73 - HD3 PRO 375 far 14 91 15 - 4.5-8.1 HB2 LEU 73 - HD3 PRO 375 lone 2 95 38 7 2.9-8.1 1902/2585=3, 242/7.8=3 Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 4.45 A increased from 3.96 A): 1 out of 6 assignments used, quality = 0.92: QD1 LEU 84 + HD3 PRO 75 OK 92 100 93 100 1.8-4.2 3006/1.8=94, 2697/2.9=72, 3007/3.6=63, 2996/2688=53...(12) ?HB3 LEU 73 - HD3 PRO 75 far 5 95 5 - 4.1-5.8 ?HB3 LEU 73 - HD3 PRO 375 far 5 95 5 - 4.5-8.1 QD1 LEU 87 - HD3 PRO 375 far 2 100 3 - 4.3-8.5 QD1 LEU 87 - HD3 PRO 75 far 2 100 3 - 4.4-6.6 QD1 LEU 84 - HD3 PRO 375 far 0 100 0 - 4.9-8.7 Violated in 5 structures by 0.06 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.79: ?HB3 LEU 73 + HD3 PRO 75 OK 79 100 80 99 4.1-5.8 999/2704=91, 753/2703=47, 1904/2688=25, 1895/6.9=23...(9) ?HB3 LEU 73 - HD3 PRO 375 far 15 100 15 - 4.5-8.1 Violated in 1 structures by 0.02 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 70 + HD2 PRO 75 far 15 100 15 - 3.2-6.5 HG3 ARG 70 + HD2 PRO 375 far 0 100 0 - 5.5-8.8 HB3 ARG 78 + HD2 PRO 375 far 0 100 0 - 5.5-11.2 HB3 ARG 78 + HD2 PRO 75 far 0 100 0 - 6.0-8.8 HB3 LEU 68 + HD2 PRO 75 far 0 90 0 - 9.6-11.4 Violated in 18 structures by 0.56 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.67 A increased from 4.15 A): 1 out of 6 assignments used, quality = 0.77: QD1 LEU 84 + HD2 PRO 75 OK 77 93 83 100 2.8-4.3 3006=93, 2680/1.8=80, 2697/2.9=77, 3007/3.6=64...(12) ?HB3 LEU 73 - HD2 PRO 75 far 14 96 15 - 4.4-7.0 ?HB3 LEU 73 - HD2 PRO 375 far 5 96 5 - 4.5-7.3 QD1 LEU 84 - HD2 PRO 375 far 0 93 0 - 5.3-8.3 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 5.6-8.4 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 6.0-7.4 Violated in 7 structures by 0.18 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.72: HB3 ARG 74 + HD2 PRO 75 OK 72 76 98 98 1.1-2.9 2677/1.8=77, 4.8=52, 3.9/313=50, 3.2/2675=20...(9) HG LEU 84 - HD2 PRO 75 far 5 100 5 - 3.9-6.9 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 6.9-10.4 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 7.0-11.0 HB3 ARG 74 - HD2 PRO 375 far 0 76 0 - 7.6-11.3 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 7.9-12.0 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 9.1-13.5 Violated in 3 structures by 0.04 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.98: QG PRO 75 + HD2 PRO 75 OK 98 98 100 100 2.2-2.2 2.2=100 QB ARG 70 - HD2 PRO 75 poor 20 89 23 - 1.9-5.4 QB GLU 76 - HD2 PRO 375 far 0 100 0 - 4.0-7.6 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.1-6.2 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 4.6-11.6 QG PRO 75 - HD2 PRO 375 far 0 98 0 - 5.5-10.7 QB ARG 70 - HD2 PRO 375 far 0 89 0 - 6.2-9.2 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 6.9-10.7 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 7.6-14.6 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 7 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 2.9-3.5 2.9=100 QB PRO 75 - HD2 PRO 375 far 0 100 0 - 5.6-11.7 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 6.9-14.2 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 7.6-10.7 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 8.2-10.9 HG3 PRO 40 - HD2 PRO 375 far 0 87 0 - 8.3-13.3 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + HD2 PRO 75 poor 20 100 20 - 3.0-5.4 HA ARG 70 + HD2 PRO 375 far 0 100 0 - 7.4-10.2 Violated in 19 structures by 1.22 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.89 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.88: HA ARG 70 + HD3 PRO 75 OK 88 99 90 99 2.8-5.1 2996/2680=70, 3.9/2678=65, 2610/2704=62, 319/2703=44...(10) HA ARG 70 - HD3 PRO 375 far 0 99 0 - 7.3-10.9 Violated in 3 structures by 0.04 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 12 76 45 36 2.3-3.8 5.4/2688=19, 6.4/2703=14, 4.9/1010=6, 2699/2.2=2 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 6.6-9.6 HD2 PRO 75 - HD3 PRO 375 far 0 100 0 - 6.9-11.8 HA GLN 71 - HD3 PRO 375 far 0 76 0 - 8.0-13.1 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 9.1-16.4 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 4 assignments used, quality = 0.00: HB2 LYS 80 + HA PRO 75 far 2 100 3 - 2.4-8.2 HB2 LYS 80 + HA PRO 375 far 0 100 0 - 7.6-15.7 QB ARG 66 + HA PRO 75 far 0 99 0 - 9.2-12.0 QB ARG 66 + HA PRO 375 far 0 99 0 - 9.9-14.2 Violated in 19 structures by 2.78 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: HG LEU 84 + HA PRO 75 far 0 95 0 - 3.6-8.6 HB3 ARG 74 + HA PRO 75 far 0 99 0 - 3.8-5.2 HG LEU 87 + HA PRO 75 far 0 100 0 - 6.1-12.0 HG LEU 87 + HA PRO 375 far 0 100 0 - 6.5-12.8 HG LEU 86 + HA PRO 375 far 0 100 0 - 7.1-15.2 HG LEU 84 + HA PRO 375 far 0 95 0 - 7.7-13.2 HB3 ARG 74 + HA PRO 375 far 0 99 0 - 8.0-12.9 HG LEU 86 + HA PRO 75 far 0 100 0 - 8.7-13.8 Violated in 20 structures by 0.64 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 8 assignments used, quality = 0.25: QG1 VAL 77 + HA PRO 75 OK 25 100 28 90 3.3-4.9 1007/3.5=44, 2764/2714=33, 2763/6.4=22, 3146/3.5=17...(10) QG2 VAL 77 - HA PRO 375 far 7 95 8 - 3.3-7.4 QG1 VAL 77 - HA PRO 375 lone 4 100 23 18 2.0-6.0 8196/8.8=12, 1007/3.5=7 QG2 VAL 77 - HA PRO 75 far 0 95 0 - 4.3-6.8 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 4.8-12.0 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 6.2-9.7 Violated in 10 structures by 0.14 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.25: QD1 LEU 84 + HA PRO 75 OK 25 98 25 100 1.8-5.7 3007=97, 2697/2.2=82, 1636/1643=81, 3006/3.6=68...(11) QD1 LEU 84 - HA PRO 375 far 2 98 3 - 4.4-10.0 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 4.7-10.1 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 5.3-8.7 Violated in 10 structures by 0.45 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 far 2 100 3 - 2.8-8.0 QB ARG 66 + QB PRO 75 far 0 99 0 - 8.6-10.6 HB2 LYS 80 + QB PRO 375 far 0 100 0 - 8.7-15.4 QB ARG 66 + QB PRO 375 far 0 99 0 - 8.7-12.6 Violated in 19 structures by 3.47 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 7 assignments used, quality = 0.24: QD1 LEU 84 + QB PRO 75 OK 24 98 25 99 1.5-6.0 3007/2.2=71, 3006/2.9=68, 2680/2.9=53, 1008/3.9=32...(10) QD1 LEU 84 - QB PRO 375 far 15 98 15 - 3.4-9.1 ?HB3 LEU 73 - QB PRO 375 far 12 96 13 - 3.5-9.2 QD1 LEU 87 - QB PRO 375 far 7 98 8 - 3.3-9.8 QD1 LEU 87 - QB PRO 75 far 0 98 0 - 4.6-8.5 QD2 LEU 89 - QB PRO 375 far 0 97 0 - 9.5-18.3 Violated in 10 structures by 0.93 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 - 7.4-12.2 HA GLN 107 - HG LEU 393 far 0 73 0 - 7.5-19.9 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.0-14.5 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 16 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 112 - HG LEU 393 poor 6 73 28 32 1.3-11.4 3743/2.1=19, 3742/1684=6, 1037/3.0=5, 442/5.2=3 HA GLN 105 - HG LEU 93 far 4 58 8 - 3.3-9.0 HA GLN 71 - QG PRO 75 lone 3 76 50 9 1.5-3.9 2689/2.2=9 HB3 SER 111 - HG LEU 393 far 2 95 3 - 3.9-16.6 HA PHE 92 - HG LEU 393 far 0 94 0 - 4.4-9.5 HA PHE 92 - HG LEU 93 far 0 94 0 - 4.8-7.8 HA PRO 112 - HG LEU 93 far 0 73 0 - 4.8-8.6 HA GLN 105 - HG LEU 393 far 0 58 0 - 5.3-14.2 HD2 PRO 75 - QG PRO 375 far 0 100 0 - 5.5-10.7 HB3 SER 79 - QG PRO 375 far 0 100 0 - 6.2-15.9 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.9-10.0 HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.3-12.0 QA GLY 121 - HG LEU 393 far 0 66 0 - 7.4-20.1 HA GLN 71 - QG PRO 375 far 0 76 0 - 7.8-12.3 HA ILE 100 - HG LEU 93 far 0 94 0 - 9.8-15.0 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 = 0.99: 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 64 99 68 96 2.6-5.4 2653/5.6=43, ~2677=39, ~2684=39, 2675/2.9=29...(10) HD3 ARG 70 - QB PRO 75 far 4 71 5 - 2.7-7.1 QD ARG 74 - QB PRO 375 far 2 99 3 - 4.0-12.3 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 5.2-12.0 HD2 ARG 44 - QB PRO 75 far 0 99 0 - 8.5-14.2 HD3 ARG 70 - QB PRO 375 far 0 71 0 - 8.6-11.1 HD2 ARG 44 - QB PRO 375 far 0 99 0 - 8.7-13.5 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 39 97 43 96 2.9-5.5 ~2677=38, ~2684=37, 2653/5.2=36, 2675/2.2=29...(11) HD3 ARG 70 - QG PRO 75 poor 18 83 28 78 2.6-5.7 ~2678=37, 2590/2.2=20, 2605/6.1=19, ~2592=16...(8) QD ARG 74 - QG PRO 375 far 2 97 3 - 4.0-12.7 HD3 PRO 75 - QG PRO 375 far 0 99 0 - 5.7-11.5 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 6.6-12.5 HD3 ARG 70 - QG PRO 375 far 0 83 0 - 7.5-9.6 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 8.5-11.7 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 = 0.85: H LEU 73 + HD3 PRO 75 OK 85 100 85 100 2.0-3.8 2707/1.8=86, 290/2704=76, 4.0/2681=51, 319/2688=48...(13) H LEU 73 - HD3 PRO 375 far 0 100 0 - 5.6-9.6 Violated in 6 structures by 0.22 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 1.4-3.3 313/1.8=89, 994=68, 3.9/2677=54, 995/2.2=43...(15) H ARG 74 - HD3 PRO 375 far 0 100 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 2.6-3.9 310/1.8=93, 5.6=87, 2719/2.2=86, 292/2704=61...(10) H GLU 76 - HD3 PRO 375 far 0 97 0 - 7.3-10.4 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 = 0.82: H ARG 74 + HD2 PRO 75 OK 82 100 83 100 1.2-3.5 313=100, 994/1.8=89, 3.9/2684=53, 290/2707=44...(16) H ARG 74 - HD2 PRO 375 far 0 100 0 - 5.3-9.2 Violated in 11 structures by 0.16 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.67: H LEU 73 + HD2 PRO 75 OK 67 100 68 100 2.1-4.8 290/313=79, 2703/1.8=73, 6.7/2684=33, 8321/2683=32...(11) H LEU 73 - HD2 PRO 375 far 0 100 0 - 5.3-8.5 Violated in 15 structures by 0.79 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 5.18 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.74: H ARG 78 + HA PRO 75 OK 74 83 90 99 3.2-4.7 2764/2694=64, 1647/1643=62, 306/3.5=57, 295/6.4=40...(9) H LEU 84 - HA PRO 75 far 15 100 15 - 3.8-8.9 H LEU 84 - HA PRO 375 far 0 100 0 - 5.8-13.0 H ARG 78 - HA PRO 375 far 0 83 0 - 7.0-9.9 Violated in 5 structures by 0.07 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 3.1-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 7.1-11.2 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: H LEU 93 + HG LEU 93 poor 19 97 20 - 3.0-4.8 H LEU 93 + HG LEU 393 far 0 97 0 - 4.7-9.1 H LEU 62 + HG LEU 393 far 0 85 0 - 8.0-11.2 H LEU 62 + HG LEU 93 far 0 85 0 - 8.9-12.4 Violated in 14 structures by 0.52 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.7-2.7 4.8=100 H GLU 76 - QG PRO 375 far 0 100 0 - 5.4-9.7 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 12 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 88 95 95 98 2.2-2.8 3.2=70, 1611/1.8=52, 3.2/424=30, 4.0/233=25...(16) QD1 LEU 122 - HG13 ILE 100 far 2 87 3 - 2.8-7.0 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 4.0-6.1 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 4.3-8.1 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 5.2-8.6 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 6.5-10.0 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 7.9-10.2 QD1 LEU 122 - HG13 ILE 400 far 0 87 0 - 8.3-13.8 QD2 LEU 122 - HG13 ILE 400 far 0 85 0 - 8.3-15.2 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 8.8-16.2 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 1 out of 6 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 4.9-8.1 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 5.5-8.8 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.0-11.3 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 9.5-11.7 HB3 LEU 122 - QD1 ILE 400 far 0 99 0 - 9.9-12.4 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 - 5.2-8.6 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 - 7.9-11.4 QD2 LEU 89 + QD1 ILE 400 far 0 71 0 - 8.2-13.6 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 9.2-12.5 QD1 LEU 65 + QD1 ILE 400 far 0 98 0 - 9.3-10.7 Violated in 20 structures by 5.75 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: HB3 PRO 58 + QD1 ILE 400 poor 19 97 20 - 2.6-6.9 HG3 GLN 101 + QD1 ILE 100 far 7 96 8 - 2.9-6.7 HB2 GLN 101 + QD1 ILE 100 far 5 99 5 - 3.0-5.9 HB3 PRO 58 + QD1 ILE 100 far 2 97 3 - 3.3-6.3 HG3 GLN 101 + QD1 ILE 400 far 2 96 3 - 2.9-12.8 QB GLU 99 + QD1 ILE 100 far 0 85 0 - 3.4-5.1 HB2 GLN 101 + QD1 ILE 400 far 0 99 0 - 4.2-12.2 QB GLU 99 + QD1 ILE 400 far 0 85 0 - 5.5-10.0 HB2 GLU 125 + QD1 ILE 100 far 0 99 0 - 6.4-13.6 QB GLN 105 + QD1 ILE 100 far 0 57 0 - 6.8-9.1 QG PRO 126 + QD1 ILE 100 far 0 100 0 - 7.6-14.6 QB GLN 105 + QD1 ILE 400 far 0 57 0 - 8.3-13.7 QG PRO 126 + QD1 ILE 400 far 0 100 0 - 9.3-17.8 Violated in 17 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 = 0.93: HG2 PRO 97 + QD1 ILE 100 OK 90 97 93 100 1.6-3.6 2.3/2728=63, 3385=63, 2.3/3412=51, 3386/2.1=39...(18) HB VAL 119 + QD1 ILE 100 OK 26 73 58 61 1.8-4.8 3.0/2730=29, ~3953=26, ~3945=21, ~3946=7 HG2 PRO 97 - QD1 ILE 400 far 0 97 0 - 4.4-9.3 HB VAL 119 - QD1 ILE 400 far 0 73 0 - 4.9-8.7 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.3-11.7 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.8-10.7 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 9.7-17.2 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 9.8-16.0 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.05 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.90: HB2 PRO 97 + QD1 ILE 100 OK 90 97 93 100 2.9-5.2 3.0/2728=93, 3395/2.1=81, 3.0/3412=81, 2.3/2726=76...(15) HB2 PRO 97 - QD1 ILE 400 poor 17 97 50 35 3.7-11.2 7.1/3487=22, 3396=11, 3.8/2731=4 HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 9.0-13.8 Violated in 2 structures by 0.02 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 8 assignments used, quality = 0.99: HD3 PRO 97 + QD1 ILE 100 OK 99 100 100 100 1.6-3.1 1.8/3412=57, 2.3/2726=49, 3327/3472=36, 3374=35...(18) HD3 PRO 97 - QD1 ILE 400 far 0 100 0 - 4.1-8.5 QD ARG 103 - QD1 ILE 100 far 0 99 0 - 5.3-7.9 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.6-10.9 HB2 PHE 50 - QD1 ILE 100 far 0 81 0 - 7.6-13.3 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 8.1-14.4 HB2 PHE 50 - QD1 ILE 400 far 0 81 0 - 8.7-12.8 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 9.2-12.9 Violated in 1 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.34: QD ARG 123 + QD1 ILE 100 OK 34 100 45 75 1.7-5.1 ~4039=32, 4040/8114=30, 4026=21, 2.5/631=11...(10) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 5.1-8.0 Violated in 8 structures by 0.40 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 = 0.84: HA VAL 119 + QD1 ILE 100 OK 84 92 95 97 3.8-5.0 3945/2.1=77, 3948/3472=49, ~3953=47, 3946/3.0=31 HA VAL 119 - QD1 ILE 400 far 0 92 0 - 6.7-9.6 Violated in 1 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 2 out of 18 assignments used, quality = 0.98: HD2 PRO 97 + QD1 ILE 100 OK 97 100 98 100 1.7-3.6 3412=88, 1.8/2728=80, 2.3/2726=55, 3413/3472=41...(16) HD3 PRO 58 + QD1 ILE 400 OK 27 100 48 56 1.5-4.5 3483/3.2=31, 2161/3486=15, 2160/237=14, 3481/2.1=10...(6) HD3 PRO 58 - QD1 ILE 100 far 15 100 15 - 1.8-8.4 HD2 PRO 97 - QD1 ILE 400 far 7 100 8 - 3.5-9.2 HA GLU 54 - QD1 ILE 400 far 7 92 8 - 2.4-8.3 HD3 PRO 98 - QD1 ILE 400 lone 7 85 50 16 1.6-13.7 3483/3.2=7, 3.8/2727=5, ~3405=3, 3481/2.1=2 HA GLU 54 - QD1 ILE 100 far 5 92 5 - 2.7-8.8 HA3 GLY 94 - QD1 ILE 400 far 0 63 0 - 5.2-14.0 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 5.3-7.4 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 5.9-8.3 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 7.8-14.7 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.9-10.5 HA GLU 113 - QD1 ILE 400 far 0 87 0 - 8.0-13.8 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 8.2-15.2 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.8-11.7 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 9.3-12.6 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 9.4-19.9 HA ARG 48 - QD1 ILE 100 far 0 87 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 4.37 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 3.5-4.2 4.2=100 HA ILE 100 - QD1 ILE 400 far 0 99 0 - 7.7-10.5 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 8.3-9.9 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 3.1-3.7 424=93, 1617/3.2=65, 3.0/233=64, ~237=38...(17) Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.8-2.9 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 5.8-12.7 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.7-3.7 1005=97, 3.0/2744=80, 1011/1.8=80, 294/5.0=56...(10) H GLU 76 - HG2 GLU 376 far 2 100 3 - 4.5-12.0 Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-3.0 3.1=100 H GLU 76 - QB GLU 376 far 7 100 8 - 3.9-10.7 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 = 0.97: H GLU 76 + HG3 GLU 76 OK 97 100 98 100 1.9-4.1 1011=99, 1005/1.8=90, 1007/2753=57, 294/5.0=56...(11) H GLU 76 - HG3 GLU 376 far 0 100 0 - 4.9-12.2 Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.25 A increased from 3.40 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 2.5-4.0 3.9=100 HG3 GLU 76 - HA GLU 376 far 0 100 0 - 4.5-14.1 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 6.3-14.3 Violated in 0 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.97: HG2 GLU 76 + HA GLU 76 OK 97 99 100 98 2.5-3.8 2748=88, 1005/3.0=45, ~1011=29, ~2741=28...(7) HG2 GLU 76 - HA GLU 376 far 0 99 0 - 4.1-14.2 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 8.9-14.7 HG2 GLU 85 - HA GLU 376 far 0 100 0 - 9.6-19.3 Violated in 2 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 2.1-2.3 2.5=100 HG3 GLU 76 - QB GLU 376 far 7 100 8 - 2.0-12.9 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 3.7-10.8 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 7.7-13.3 HG3 GLU 85 - QB GLU 376 far 0 60 0 - 9.8-17.9 HB2 PRO 38 - QB GLU 76 far 0 81 0 - 9.8-13.7 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 5 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 2 99 3 - 2.0-11.8 HG2 GLU 85 - QB GLU 376 far 0 100 0 - 8.5-17.8 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 9.5-14.0 HG2 GLU 81 - QB GLU 376 far 0 73 0 - 9.7-17.6 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 9 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.5-4.0 3.9=100 HA LEU 118 - QG GLU 125 far 0 81 0 - 4.4-12.4 HA GLU 76 - HG3 GLU 376 far 0 100 0 - 4.5-14.1 HA2 GLY 57 - QG GLU 425 far 0 76 0 - 5.4-20.2 HA ARG 103 - QG GLU 425 far 0 71 0 - 5.7-25.9 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 6.2-11.7 HA ARG 103 - QG GLU 125 far 0 71 0 - 6.8-14.4 HA GLU 60 - QG GLU 425 far 0 50 0 - 6.8-25.2 HA GLU 67 - HG3 GLU 376 far 0 92 0 - 8.7-14.2 Violated in 3 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 4 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.5-3.8 2744=99, 3.0/1005=52, ~1011=32, ~2741=31...(7) HA GLU 76 - HG2 GLU 376 far 0 100 0 - 4.1-14.2 HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 7.5-12.4 HA GLU 67 - HG2 GLU 376 far 0 92 0 - 8.9-13.7 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 - 3.1-14.3 QG GLN 105 - QG GLU 425 far 0 80 0 - 4.3-25.0 HG2 GLU 60 - QG GLU 425 far 0 74 0 - 6.1-25.4 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 7.1-27.7 HB2 PRO 58 - QG GLU 425 far 0 83 0 - 9.1-20.8 HG2 GLN 101 - QG GLU 425 far 0 64 0 - 9.3-25.9 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 4 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 - 3.1-14.3 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 4.7-12.6 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 8.8-15.7 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 1 out of 20 assignments used, quality = 0.21: QG1 VAL 77 + HG3 GLU 76 OK 21 93 25 92 2.2-4.7 2754/1.8=67, 2763/5.0=27, 1007/1011=26, 3146/2.5=24...(7) QG2 VAL 77 - HG3 GLU 376 far 17 100 18 - 2.0-11.1 QG1 VAL 77 - HG3 GLU 376 far 14 93 15 - 2.5-9.9 QG2 ILE 100 - QG GLU 125 far 2 76 3 - 3.2-9.6 QD1 LEU 122 - QG GLU 125 far 2 62 3 - 3.4-8.7 QD2 LEU 122 - QG GLU 125 far 2 60 3 - 3.3-8.3 QG2 VAL 77 - HG3 GLU 76 far 0 100 0 - 4.5-6.9 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 5.1-12.1 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.3-11.7 QQG VAL 104 - QG GLU 425 far 0 68 0 - 6.0-17.2 QQG VAL 104 - QG GLU 125 far 0 68 0 - 7.6-11.9 QD2 LEU 86 - HG3 GLU 76 far 0 100 0 - 7.7-13.7 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 8.0-18.6 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 9.2-17.0 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 9.6-20.5 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 9.8-16.0 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 9.8-19.0 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 9.9-14.4 Violated in 20 structures by 0.62 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.77 A increased from 3.55 A): 1 out of 8 assignments used, quality = 0.79: QG1 VAL 77 + HG2 GLU 76 OK 79 93 85 99 2.0-4.0 2779=79, 2753/1.8=79, 1007/1005=33, 2763/5.0=31...(8) QG2 VAL 77 - HG2 GLU 376 far 12 100 13 - 2.0-11.1 QG1 VAL 77 - HG2 GLU 376 far 9 93 10 - 3.5-8.9 QG2 VAL 77 - HG2 GLU 76 far 0 100 0 - 3.9-5.8 QD2 LEU 86 - HG2 GLU 76 far 0 100 0 - 7.2-13.0 QD2 LEU 86 - HG2 GLU 376 far 0 100 0 - 9.6-13.9 Violated in 3 structures by 0.08 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 5.03 A increased from 4.74 A): 1 out of 5 assignments used, quality = 0.90: H VAL 77 + HG3 GLU 76 OK 90 100 90 100 3.5-5.1 5.0=100 H VAL 77 - HG3 GLU 376 far 12 100 13 - 4.6-13.6 H ARG 123 - QG GLU 125 far 3 62 5 - 5.0-7.5 H ALA 117 - QG GLU 125 far 0 54 0 - 5.5-14.9 H ALA 61 - QG GLU 425 far 0 81 0 - 9.7-23.0 Violated in 1 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 3.2-4.0 4.0=100 H VAL 77 - QB GLU 376 far 7 97 8 - 3.8-12.7 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 2.5-3.3 3.6=100 H VAL 77 - HA GLU 376 far 0 97 0 - 4.9-13.6 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 4.37 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + HB VAL 77 OK 87 100 88 100 1.9-4.0 1024=100, 1738/2.1=73, 295/2774=72, 2764/2.1=63...(13) H LEU 84 - HB VAL 77 far 0 83 0 - 4.5-9.2 H LEU 84 - HB VAL 377 far 0 83 0 - 5.3-10.7 H ARG 78 - HB VAL 377 far 0 100 0 - 6.0-11.3 Violated in 7 structures by 0.05 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 5.50 A increased from 4.98 A): 2 out of 10 assignments used, quality = 0.91: QD PHE 92 + QG1 VAL 88 OK 86 100 88 99 3.4-5.2 2395/8282=49, 3192/5.8=31, 4.5/2769=31, 1852/8202=29...(19) QD PHE 92 + QG1 VAL 388 OK 38 100 40 95 2.3-6.1 2395/8282=28, 4.5/2769=26, 186/886=24, 147/2262=24...(18) HZ PHE 92 - QG1 VAL 388 far 5 62 8 - 5.4-8.8 H PHE 50 - QG1 VAL 88 far 0 70 0 - 6.5-11.2 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.8-8.4 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 6.9-10.5 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.9-11.8 HE22 GLN 59 - QG1 VAL 388 far 0 99 0 - 8.2-10.7 H PHE 50 - QG1 VAL 388 far 0 70 0 - 9.3-12.2 H LEU 96 - QG1 VAL 388 far 0 91 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG1 VAL 88 far 0 84 0 - 4.9-7.5 QD PHE 47 + QG1 VAL 388 far 0 84 0 - 6.1-8.3 Violated in 20 structures by 1.21 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 1 out of 17 assignments used, quality = 0.28: QE PHE 47 + QG1 VAL 88 OK 28 99 30 95 3.0-5.8 3154/3.2=56, ~3153=44, ~3153=42, 315/2364=41...(12) H TRP 72 - QG1 VAL 77 far 8 63 13 - 4.2-6.6 QE PHE 47 - QG1 VAL 388 far 5 99 5 - 4.4-6.7 H GLU 67 - QG1 VAL 88 far 0 93 0 - 4.7-7.3 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 4.9-6.9 H GLU 67 - QG1 VAL 388 far 0 93 0 - 5.0-8.1 HZ2 TRP 72 - QG1 VAL 88 far 0 98 0 - 5.7-8.7 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 5.8-8.3 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 5.8-8.1 H TRP 72 - QG1 VAL 377 far 0 63 0 - 6.0-8.2 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 6.0-8.2 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 6.1-8.6 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 7.0-9.6 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 8.5-10.0 QE PHE 47 - QG1 VAL 77 far 0 100 0 - 9.4-11.9 H GLU 67 - QG1 VAL 377 far 0 93 0 - 9.6-11.8 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.7-11.7 Violated in 10 structures by 0.37 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 1.6-2.2 1737/2.1=83, 4.0=82, 2.9/672=71, 2774/2.1=67...(14) H VAL 77 - QG1 VAL 377 far 0 97 0 - 4.0-8.0 H GLY 94 - QG1 VAL 388 far 0 88 0 - 5.1-8.1 H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.2-7.5 H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.5-7.7 H ALA 61 - QG1 VAL 388 far 0 100 0 - 6.4-9.5 Violated in 0 structures by 0.00 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 1.9-3.8 4.3=78, 1738/2.1=72, 3.6/672=65, 295/2763=54...(14) H LEU 84 - QG1 VAL 77 far 2 100 3 - 3.6-7.4 H LEU 84 - QG1 VAL 377 far 0 100 0 - 4.7-8.7 H ARG 78 - QG1 VAL 377 far 0 87 0 - 4.8-8.7 H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.5-9.7 H CYS 49 - QG1 VAL 88 far 0 88 0 - 7.6-11.5 H LEU 84 - QG1 VAL 388 far 0 100 0 - 7.7-11.5 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.79: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.0-3.4 4.1=90, 3159/2.1=52, 365/4.0=46, 1138/2.1=26...(16) H LEU 89 + QG1 VAL 388 OK 31 70 58 77 1.3-7.0 1132/8282=23, 3163/2.1=11, 2314/2262=11, 4.6/8205=11...(17) H SER 79 - QG1 VAL 77 far 2 99 3 - 4.0-6.5 H ALA 116 - QG1 VAL 388 far 0 65 0 - 5.3-9.6 H LEU 68 - QG1 VAL 88 far 0 82 0 - 6.0-9.5 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.9-8.9 H SER 79 - QG1 VAL 377 far 0 99 0 - 7.1-9.9 H LEU 68 - QG1 VAL 388 far 0 82 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 1 out of 3 assignments used, quality = 0.81: H SER 79 + QG2 VAL 77 OK 81 99 83 100 3.0-5.7 1036=93, 1035/1729=81, 4.6/1738=73, 4.9/2817=66...(13) H SER 79 - QG2 VAL 377 far 0 99 0 - 6.1-10.0 H LEU 89 - QG2 VAL 77 far 0 71 0 - 9.7-14.6 Violated in 6 structures by 0.11 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 5.02 A increased from 4.01 A): 2 out of 2 assignments used, quality = 0.94: H ARG 66 + QG1 VAL 88 OK 92 97 95 100 2.6-5.0 3.0/2430=83, 3162/2.1=74, 945=71, ~8234=66...(22) H ARG 66 + QG1 VAL 388 OK 28 97 30 95 3.8-6.0 4.9/8282=61, 941/2426=22, ~3139=21, 945=21...(16) Violated in 1 structures by 0.02 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 2 out of 4 assignments used, quality = 0.98: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.2-3.8 4.0=98, 3161/2.1=70, 3160/2.1=61, 365/4.1=47...(16) H VAL 88 + QG1 VAL 388 OK 29 97 38 79 1.9-6.6 1122=22, 1124/2262=21, 365/3166=14, 3161/2.1=14...(14) H VAL 88 - QG1 VAL 77 far 0 97 0 - 7.7-11.7 H VAL 88 - QG1 VAL 377 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 5.42 A increased from 4.82 A): 2 out of 2 assignments used, quality = 0.96: H PHE 92 + QG1 VAL 88 OK 85 100 85 100 1.6-5.2 1165/2.1=84, 3158/3.2=55, 413/1159=52, 1169=45...(13) H PHE 92 + QG1 VAL 388 OK 71 100 73 98 2.6-5.3 2401/8282=52, 1169=38, 1167/7.5=34, 413/1159=31...(17) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QG1 VAL 77 OK 100 100 100 100 2.4-3.6 1007=86, 294/2763=77, 1005/2779=67, 3.5/2694=62...(12) H GLU 76 - QG1 VAL 377 poor 18 100 25 72 2.3-7.3 ~1736=49, 1741/2.1=29, 1007=13, 3.5/2694=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 - 5.7-10.3 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 - 6.5-10.9 H LEU 84 - HA VAL 77 far 0 100 0 - 7.2-10.7 H LEU 84 - HA VAL 377 far 0 100 0 - 7.6-12.8 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 2.7-3.7 4.0=90, 1737/2.1=85, 2763/2.1=71, 295/1024=48...(12) H VAL 77 - HB VAL 377 far 0 97 0 - 4.0-10.3 Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 14 assignments used, quality = 0.45: QE MET 83 + HB VAL 77 OK 45 97 48 99 1.6-4.0 1638=95, 1645/2776=28, 1647/4.4=27, 1018/2774=17...(11) HB3 ARG 74 - HB VAL 77 lone 3 95 25 13 1.4-6.7 ~8198=13 HB3 ARG 74 - HB VAL 377 far 0 95 0 - 4.0-9.9 QE MET 83 - HB VAL 377 far 0 97 0 - 4.1-8.3 HG2 ARG 78 - HB VAL 77 far 0 90 0 - 4.5-6.9 QB LEU 84 - HB VAL 377 far 0 60 0 - 4.6-9.8 QB LEU 84 - HB VAL 77 far 0 60 0 - 6.0-9.0 HG LEU 86 - HB VAL 77 far 0 81 0 - 6.0-13.7 HG LEU 87 - HB VAL 77 far 0 73 0 - 6.4-10.9 HB2 LEU 86 - HB VAL 77 far 0 83 0 - 7.3-15.2 HG LEU 86 - HB VAL 377 far 0 81 0 - 7.8-15.8 HG LEU 87 - HB VAL 377 far 0 73 0 - 8.8-13.0 HB3 GLU 41 - HB VAL 77 far 0 97 0 - 8.9-18.1 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 8.9-14.8 Violated in 11 structures by 0.61 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 5.28 A increased from 4.22 A): 1 out of 9 assignments used, quality = 0.92: HB3 ARG 78 + HB VAL 77 OK 92 100 93 100 3.2-4.5 1729/2.1=96, 1645/1638=92, 1026/2759=77, 2.9/2792=66...(9) ?HB3 LEU 73 - HB VAL 77 poor 12 59 20 - 3.6-7.8 HB3 LYS 80 - HB VAL 377 far 9 71 13 - 3.4-11.3 HG3 ARG 70 - HB VAL 377 far 0 100 0 - 5.7-9.4 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 8.2-11.8 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 8.3-12.3 HG3 ARG 70 - HB VAL 77 far 0 100 0 - 8.4-11.7 HB2 ARG 44 - HB VAL 77 far 0 81 0 - 9.1-18.1 Violated in 4 structures by 0.03 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 5.0-10.0 HB2 LEU 87 + QG2 VAL 377 far 0 71 0 - 8.8-11.3 HB VAL 88 + QG2 VAL 77 far 0 60 0 - 8.9-14.3 HB VAL 88 + QG2 VAL 377 far 0 60 0 - 10.0-13.9 Violated in 20 structures by 4.22 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 7 99 8 - 1.7-7.0 HG3 GLU 113 - QG1 VAL 388 far 2 95 3 - 2.0-7.9 HB VAL 77 - QG1 VAL 377 far 0 81 0 - 3.0-8.2 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 4.0-8.8 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 5.8-9.1 HG3 GLU 81 - QG1 VAL 377 far 0 99 0 - 7.4-12.7 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 7.4-14.4 HG3 GLU 81 - QG1 VAL 77 far 0 99 0 - 8.2-11.6 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 8.5-12.0 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 8.6-11.2 HB2 MET 83 - QG1 VAL 388 far 0 98 0 - 8.6-12.0 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.8-11.9 HG3 GLU 41 - QG1 VAL 88 far 0 86 0 - 8.8-14.4 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 9.2-12.0 HG3 GLU 81 - QG1 VAL 388 far 0 98 0 - 9.4-15.4 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.68 A increased from 3.10 A): 1 out of 16 assignments used, quality = 0.69: HG2 GLU 76 + QG1 VAL 77 OK 69 85 83 98 2.0-4.0 2754=74, 1.8/2753=71, 1015/2763=35, 1005/1007=32...(8) HG2 GLU 76 - QG1 VAL 377 far 4 85 5 - 3.5-8.9 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 6.1-9.8 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 6.3-9.2 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 6.5-12.2 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 6.8-11.1 HG2 GLU 85 - QG1 VAL 77 far 0 78 0 - 6.9-10.7 HG2 GLU 114 - QG1 VAL 388 far 0 77 0 - 7.1-12.8 HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 7.4-11.4 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.9-11.6 HG2 GLU 85 - QG1 VAL 377 far 0 78 0 - 8.0-13.0 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 8.3-12.0 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 8.3-12.0 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 8.4-12.3 HG2 GLU 67 - QG1 VAL 377 far 0 99 0 - 9.8-13.8 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 9.9-13.6 Violated in 3 structures by 0.09 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.50 A increased from 5.16 A): 0 out of 2 assignments used, quality = 0.00: HG2 MET 83 + HB2 ARG 78 far 15 97 15 - 4.8-6.4 HG2 MET 83 + HB2 ARG 378 far 0 97 0 - 8.4-12.8 Violated in 18 structures by 0.57 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.0-4.0 3.5=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 5.6-12.1 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 1 out of 3 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 - 9.7-13.2 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 - 8.4-12.9 Violated in 20 structures by 5.84 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 2.0-3.6 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 4 78 5 - 5.0-8.0 HE2 LYS 80 - HB3 ARG 378 far 2 78 3 - 4.9-10.0 HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 9.0-15.2 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.53 A increased from 4.26 A): 1 out of 7 assignments used, quality = 0.88: QG2 VAL 77 + HG3 ARG 78 OK 88 97 90 100 2.0-5.0 2817/1.8=90, 1729/2.9=72, 2.1/2792=52, 1738/2831=51...(11) QG1 VAL 77 - HG3 ARG 78 far 10 99 10 - 4.4-6.9 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 4.9-10.7 QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 5.6-11.6 QG2 VAL 77 - HG3 ARG 378 far 0 97 0 - 6.9-11.9 QD2 LEU 86 - HG3 ARG 378 far 0 99 0 - 8.5-12.6 Violated in 3 structures by 0.19 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.1-3.2 3.8=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 40 + HG3 ARG 78 far 0 71 0 - 7.4-16.9 Violated in 20 structures by 7.27 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 2.2-3.6 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 9.3-14.9 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 PRO 97 + HB3 GLU 53 far 0 56 0 - 4.6-11.1 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 4.9-11.4 HA HIS 51 + HB3 GLU 353 far 0 58 0 - 5.4-10.3 HA HIS 51 + HB3 GLU 53 far 0 58 0 - 5.7-8.3 Violated in 20 structures by 2.46 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 12 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 far 5 97 5 - 1.8-4.9 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 3.8-9.9 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 5.7-14.7 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 7.3-10.9 QE MET 83 - HG3 ARG 378 far 0 97 0 - 7.6-10.3 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 8.0-14.8 QB LEU 84 - HG3 ARG 378 far 0 60 0 - 8.4-12.9 HG LEU 87 - HG3 ARG 78 far 0 73 0 - 8.4-13.8 HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 8.7-14.5 HB3 GLU 41 - HG3 ARG 78 far 0 97 0 - 9.4-18.4 HG LEU 86 - HG3 ARG 378 far 0 81 0 - 9.6-14.9 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 = 0.80: HB VAL 77 + HG3 ARG 78 OK 80 100 80 100 3.2-6.1 2.1/2786=94, ~2817=82, 2776/2.9=74, 4.4/2831=67...(9) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 7.6-14.1 HG3 GLU 41 - HG3 ARG 78 far 0 99 0 - 9.3-18.8 Violated in 8 structures by 0.11 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB PRO 40 - HG3 ARG 78 far 0 68 0 - 4.9-13.1 HB2 ASP 37 - HG3 ARG 78 far 0 57 0 - 9.9-20.1 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 4.8-10.7 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.1-9.4 Violated in 0 structures by 0.00 A. Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 1 out of 5 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 366 far 0 54 0 - 6.6-12.1 HB3 TRP 72 - HD3 ARG 366 far 0 57 0 - 7.5-11.5 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 8.9-16.4 HB2 ASP 37 - HD2 ARG 78 far 0 96 0 - 9.0-20.8 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 1 out of 12 assignments used, quality = 0.90: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 - HD3 ARG 78 far 14 97 15 - 2.9-5.5 HG LEU 86 - HD3 ARG 78 far 2 81 3 - 3.8-14.0 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 5.0-11.0 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 5.9-14.3 QE MET 83 - HD3 ARG 378 far 0 97 0 - 6.2-11.7 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 7.1-11.7 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 7.6-13.7 QB LEU 84 - HD3 ARG 378 far 0 60 0 - 8.3-13.6 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 9.0-14.4 HG LEU 86 - HD3 ARG 378 far 0 81 0 - 9.3-15.7 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 10.0-18.9 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 3 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.1-3.8 3.5=100 HB3 LEU 87 - HD3 ARG 78 far 0 90 0 - 8.9-16.2 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 4 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 far 4 85 5 - 2.3-11.4 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 7.5-11.0 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.0-4.0 3.5=100 Violated in 3 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 5 98 5 - 2.8-9.9 QD1 LEU 86 + HD3 ARG 378 far 0 98 0 - 8.1-13.2 Violated in 18 structures by 2.63 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.50 A increased from 4.80 A): 1 out of 7 assignments used, quality = 0.97: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 3.4-5.6 2817/3.0=92, 2786/3.0=85, 1729/3.5=83, 1738/2837=60...(10) QG1 VAL 77 - HD3 ARG 78 far 12 99 13 - 4.9-7.3 QD2 LEU 86 - HD3 ARG 78 far 10 99 10 - 3.3-10.7 QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 6.5-12.0 QD2 LEU 86 - HD3 ARG 378 far 0 99 0 - 7.9-13.5 QG2 VAL 77 - HD3 ARG 378 far 0 97 0 - 8.2-12.7 Violated in 1 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 0 out of 40 assignments used, quality = 0.00: QB GLU 67 + HD3 ARG 66 poor 14 48 30 - 3.4-6.9 QB GLU 67 + HD2 ARG 66 poor 14 46 30 - 3.5-6.9 QB GLU 85 + HD3 ARG 66 poor 11 50 23 - 3.0-9.8 QB GLU 85 + HD2 ARG 66 far 8 48 18 - 3.3-9.0 QB GLU 67 + HD3 ARG 366 far 6 48 13 - 4.5-8.6 HB2 LEU 68 + HD3 ARG 366 far 4 53 8 - 3.3-10.5 HB2 LEU 68 + HD2 ARG 366 far 4 51 8 - 3.9-10.0 HG3 MET 83 + HD2 ARG 78 far 2 99 3 - 4.0-8.5 QB GLN 71 + HD2 ARG 366 far 0 68 0 - 5.3-9.8 QG GLU 90 + HD3 ARG 366 far 0 70 0 - 5.4-10.1 QB GLU 67 + HD2 ARG 366 far 0 46 0 - 5.4-8.6 QB GLN 71 + HD3 ARG 366 far 0 70 0 - 5.5-10.0 QB GLU 85 + HD3 ARG 366 far 0 50 0 - 5.6-10.2 QB GLU 85 + HD2 ARG 366 far 0 48 0 - 5.6-10.4 HB3 GLN 64 + HD2 ARG 66 far 0 68 0 - 5.8-9.3 HB3 GLN 64 + HD3 ARG 66 far 0 70 0 - 5.8-10.0 QG GLU 90 + HD2 ARG 366 far 0 67 0 - 6.0-9.1 HB3 GLN 64 + HD2 ARG 366 far 0 68 0 - 6.4-12.4 HB3 GLN 64 + HD3 ARG 366 far 0 70 0 - 6.7-12.4 HB2 LEU 68 + HD2 ARG 66 far 0 51 0 - 7.1-10.3 QB GLU 114 + HD3 ARG 366 far 0 34 0 - 7.3-16.4 QG GLU 90 + HD2 ARG 66 far 0 67 0 - 7.3-10.2 HG3 MET 83 + HD3 ARG 366 far 0 69 0 - 7.4-13.3 QB GLU 85 + HD2 ARG 378 far 0 81 0 - 7.8-15.3 HB2 LEU 68 + HD3 ARG 66 far 0 53 0 - 7.9-10.4 HG3 MET 83 + HD2 ARG 366 far 0 66 0 - 8.0-14.2 HB2 GLU 60 + HD3 ARG 66 far 0 55 0 - 8.2-15.0 HG3 MET 83 + HD3 ARG 66 far 0 69 0 - 8.4-14.9 QB GLU 114 + HD2 ARG 366 far 0 32 0 - 8.4-15.7 HB2 GLU 60 + HD2 ARG 66 far 0 53 0 - 8.4-14.1 QG GLU 90 + HD3 ARG 66 far 0 70 0 - 8.5-11.4 QB GLN 71 + HD2 ARG 66 far 0 68 0 - 8.6-11.4 QB GLN 71 + HD3 ARG 66 far 0 70 0 - 8.6-11.4 QB GLU 85 + HD2 ARG 78 far 0 81 0 - 8.8-13.4 QG GLU 90 + HD2 ARG 78 far 0 100 0 - 9.0-17.5 HG3 MET 83 + HD2 ARG 378 far 0 99 0 - 9.3-14.0 HG3 MET 83 + HD2 ARG 66 far 0 66 0 - 9.3-13.5 QB GLU 114 + HD3 ARG 66 far 0 34 0 - 9.4-17.0 HB2 GLU 60 + HD2 ARG 366 far 0 53 0 - 9.7-15.8 QB GLU 114 + HD2 ARG 66 far 0 32 0 - 9.9-15.8 Violated in 3 structures by 0.02 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 1 out of 38 assignments used, quality = 0.90: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.4-3.0 3.0=100 QE MET 83 - HD2 ARG 78 far 10 97 10 - 2.8-5.1 QB LEU 84 - HD2 ARG 366 far 4 34 13 - 3.1-7.6 QB LEU 84 - HD3 ARG 366 far 4 35 10 - 2.8-7.2 HG LEU 87 - HD2 ARG 366 far 3 43 8 - 2.9-8.0 HG LEU 87 - HD3 ARG 366 far 2 45 5 - 2.6-7.9 QB LEU 84 - HD3 ARG 66 far 1 35 3 - 3.5-7.8 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 4.3-7.2 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 4.9-13.8 HG LEU 87 - HD2 ARG 66 far 0 43 0 - 5.0-9.2 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 5.0-10.6 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.6-11.0 QE MET 83 - HD2 ARG 378 far 0 97 0 - 5.9-10.9 HB2 LEU 86 - HD2 ARG 66 far 0 50 0 - 6.0-11.1 HB2 LEU 86 - HD3 ARG 66 far 0 52 0 - 6.2-12.3 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 6.4-11.7 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 6.4-11.4 HB3 ARG 74 - HD3 ARG 366 far 0 62 0 - 6.6-12.1 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 6.7-11.8 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 7.0-13.8 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 7.1-11.5 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 7.1-13.5 QB ARG 48 - HD3 ARG 366 far 0 71 0 - 7.2-13.1 HB3 ARG 74 - HD2 ARG 366 far 0 60 0 - 7.2-11.9 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 7.3-11.9 HB3 ARG 74 - HD3 ARG 66 far 0 62 0 - 7.5-12.8 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 7.6-14.5 QE MET 83 - HD3 ARG 66 far 0 65 0 - 7.6-12.5 QE MET 83 - HD3 ARG 366 far 0 65 0 - 7.6-11.9 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 7.8-13.5 QE MET 83 - HD2 ARG 366 far 0 62 0 - 7.8-11.8 QB ARG 48 - HD2 ARG 366 far 0 68 0 - 8.0-13.3 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.1-11.4 QB LEU 84 - HD2 ARG 378 far 0 60 0 - 8.2-12.7 QE MET 83 - HD2 ARG 66 far 0 62 0 - 8.7-11.8 HB3 ARG 74 - HD2 ARG 66 far 0 60 0 - 8.9-11.7 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 9.6-17.7 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 1 out of 16 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 4 85 5 - 3.6-10.3 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 4.7-14.2 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 6.4-13.7 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 7.1-15.1 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 7.3-13.9 HB2 ARG 44 - HD2 ARG 366 far 0 44 0 - 7.5-13.1 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 7.7-12.5 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 7.7-11.8 HB2 ARG 44 - HD3 ARG 366 far 0 46 0 - 7.7-12.5 HB2 ARG 44 - HD3 ARG 66 far 0 46 0 - 8.3-12.9 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 23 assignments used, quality = 0.97: HB3 ARG 78 + HD2 ARG 78 OK 97 100 98 100 2.0-3.6 3.5=100 QB ALA 63 - HD3 ARG 366 far 7 57 13 - 1.7-9.7 QB ALA 63 - HD2 ARG 366 far 7 54 13 - 1.6-8.8 HB3 LEU 68 - HD3 ARG 366 far 1 57 3 - 3.4-9.4 HB3 LEU 68 - HD2 ARG 366 far 1 54 3 - 3.4-10.6 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 3.8-9.8 QB ALA 63 - HD2 ARG 66 far 0 54 0 - 3.9-7.2 QB ALA 63 - HD3 ARG 66 far 0 57 0 - 3.9-7.8 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 4.6-9.2 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 4.9-9.4 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 5.5-9.0 QB ALA 117 - HD3 ARG 366 far 0 66 0 - 6.5-15.7 QB ALA 117 - HD2 ARG 366 far 0 63 0 - 7.8-15.4 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 7.9-11.1 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 8.1-11.6 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 8.9-17.0 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.0-15.2 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 9.1-15.8 Violated in 2 structures by 0.02 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 16 assignments used, quality = 0.95: HB2 ARG 78 + HD2 ARG 78 OK 95 100 95 100 2.0-3.8 3.5=100 HB3 LEU 87 - HD3 ARG 366 poor 16 58 28 - 1.7-6.2 HB3 LEU 87 - HD2 ARG 366 poor 15 56 28 - 1.6-5.5 HB3 LEU 87 - HD2 ARG 66 far 1 56 3 - 3.7-7.6 HB3 LEU 87 - HD3 ARG 66 far 0 58 0 - 3.9-9.1 QB GLN 91 - HD3 ARG 366 far 0 50 0 - 5.3-9.3 QB GLN 91 - HD2 ARG 366 far 0 48 0 - 6.0-8.6 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 6.2-12.5 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 6.2-10.5 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 6.4-10.6 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 6.9-11.5 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 7.3-12.7 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 7.5-11.9 HB3 LEU 87 - HD2 ARG 78 far 0 90 0 - 9.6-15.1 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.8-15.1 Violated in 2 structures by 0.03 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 5.30 A increased from 4.47 A): 5 out of 26 assignments used, quality = 0.96: QG2 VAL 77 + HD2 ARG 78 OK 83 97 85 100 2.5-5.5 2817/3.0=89, 2786/3.0=82, 1729/3.5=80, 2802/1.8=77...(12) QG1 VAL 88 + HD3 ARG 66 OK 42 65 65 100 2.1-5.3 8198/2.5=60, 2430/5.3=55, ~3150=49, 2426/3.2=48...(16) QG1 VAL 88 + HD2 ARG 66 OK 39 62 63 100 1.5-4.4 8198/2.5=60, 2430/5.3=55, 2426/3.2=48, ~3145=45...(17) QG1 VAL 88 + HD2 ARG 366 OK 25 62 43 93 2.9-7.4 ~3139=25, 2412/2.5=24, 2426/3.2=23, ~2411=21...(15) QG1 VAL 88 + HD3 ARG 366 OK 23 65 38 95 3.6-6.9 ~3150=29, ~3139=25, 2412/2.5=24, 2426/3.2=23...(16) QG1 VAL 77 - HD2 ARG 78 far 12 99 13 - 4.4-7.3 QD2 LEU 86 - HD2 ARG 78 far 10 99 10 - 4.5-10.0 QD2 LEU 86 - HD3 ARG 366 far 3 69 5 - 4.6-9.0 QD2 LEU 86 - HD3 ARG 66 far 3 69 5 - 4.9-11.3 ?HB3 LEU 73 - HD3 ARG 366 far 2 70 3 - 5.0-9.7 ?HB3 LEU 73 - HD2 ARG 366 far 2 67 3 - 5.0-9.8 QD2 LEU 86 - HD2 ARG 66 far 2 66 3 - 5.0-10.8 QD2 LEU 86 - HD2 ARG 366 far 0 66 0 - 5.4-9.5 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 5.5-11.9 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 7.6-12.4 QG1 VAL 77 - HD2 ARG 366 far 0 66 0 - 7.9-12.4 QG1 VAL 77 - HD3 ARG 366 far 0 68 0 - 8.1-12.3 QD2 LEU 86 - HD2 ARG 378 far 0 99 0 - 8.5-12.6 QD2 LEU 118 - HD3 ARG 366 far 0 53 0 - 8.7-17.9 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 8.7-13.2 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 8.9-13.0 QG2 VAL 77 - HD3 ARG 66 far 0 66 0 - 9.5-14.9 QG1 VAL 77 - HD3 ARG 66 far 0 68 0 - 9.9-13.6 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 11 assignments used, quality = 0.00: QD1 LEU 86 + HD2 ARG 78 far 10 98 10 - 3.5-9.9 QD1 LEU 86 + HD3 ARG 366 far 3 67 5 - 3.7-8.9 QD1 LEU 86 + HD3 ARG 66 far 2 67 3 - 4.5-10.1 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 4.6-8.7 QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 4.7-8.7 QD1 LEU 86 + HD2 ARG 378 far 0 98 0 - 8.3-13.4 Violated in 16 structures by 1.88 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 0 out of 3 assignments used, quality = 0.00: HA MET 83 + HD3 ARG 78 far 9 89 10 - 3.4-9.3 HD3 PRO 40 + HD3 ARG 78 far 0 87 0 - 6.2-15.8 HA MET 83 + HD3 ARG 378 far 0 89 0 - 9.7-15.2 Violated in 16 structures by 1.69 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 378 far 0 85 0 - 3.9-12.3 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 8.0-10.7 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 7 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QB ALA 63 - HB3 GLU 353 far 0 63 0 - 7.6-14.1 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 8.7-13.1 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.1-13.7 QB ALA 117 - HB3 GLU 353 far 0 73 0 - 9.1-18.1 HB2 LEU 96 - HB3 GLU 353 far 0 71 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 1 out of 3 assignments used, quality = 0.96: HB2 ARG 78 + HG2 ARG 78 OK 96 100 100 96 2.2-2.8 2.9=93, 3.0/272=19, 4.6/2830=16, ~273=10 QG ARG 124 - HB3 GLU 353 far 0 46 0 - 8.9-20.5 Violated in 1 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 1 out of 13 assignments used, quality = 0.29: QG2 VAL 77 + HG2 ARG 78 OK 29 97 30 99 2.4-5.1 2786/1.8=62, 1729/2.9=58, 1738/4.9=36, 2802/3.0=35...(13) QG1 VAL 77 - HG2 ARG 78 far 0 99 0 - 4.7-7.1 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 5.2-10.7 QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 6.6-12.2 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 6.7-10.8 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 6.7-12.0 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 7.4-12.2 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 8.3-13.6 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 8.4-12.9 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.6-14.4 QD2 LEU 86 - HG2 ARG 378 far 0 99 0 - 8.7-12.6 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 9.2-13.8 Violated in 11 structures by 0.73 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.3-3.0 3.0=100 QB TYR 52 - HB3 GLU 353 far 1 54 3 - 4.7-8.4 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 4.9-6.6 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 6.4-13.1 Violated in 0 structures by 0.00 A. Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 6.1-9.7 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 6.3-11.3 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 4 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 - 9.6-13.2 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 9.6-14.2 Violated in 0 structures by 0.00 A. Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.8-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 4.9-11.3 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 7.6-9.8 Violated in 0 structures by 0.00 A. Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 2 out of 8 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.6-3.2 1645=100, 1642/3.5=54, 1025/1026=42, 1638/2776=39...(14) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-3.0 2.9=100 HB3 ARG 74 - HB3 ARG 78 poor 16 78 20 - 2.8-8.6 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 6.2-10.6 QE MET 83 - HB3 ARG 378 far 0 100 0 - 6.7-9.6 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.2-12.6 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.3-9.6 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 7.7-12.9 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.50 A increased from 5.29 A): 1 out of 2 assignments used, quality = 0.69: HG2 MET 83 + HB3 ARG 78 OK 69 97 73 98 4.4-6.0 3.3/1645=96, ~277=32, ~272=24 HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 7.1-11.5 Violated in 10 structures by 0.19 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 2.7-3.3 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 5.8-7.9 H LEU 84 - HB3 ARG 378 far 0 87 0 - 6.9-11.7 H ARG 78 - HB3 ARG 378 far 0 100 0 - 8.1-11.5 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 2 assignments used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 1.6-3.2 4.6=100 H SER 79 - HB3 ARG 378 far 0 96 0 - 9.3-12.9 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 3.4-4.0 4.1=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 5.8-8.5 H LEU 84 - HB2 ARG 378 far 0 87 0 - 7.9-12.9 H ARG 78 - HB2 ARG 378 far 0 100 0 - 9.3-13.1 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.3-3.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 5.25 A increased from 4.43 A): 1 out of 5 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 4.2-5.2 4.9=100 H LEU 84 - HG2 ARG 78 far 0 87 0 - 5.8-9.9 H ARG 78 - HG2 ARG 378 far 0 100 0 - 7.4-13.2 H LEU 84 - HG2 ARG 378 far 0 87 0 - 8.9-14.4 H ARG 124 - HB3 GLU 353 far 0 42 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 1.5-4.2 4.9=77, 1035/2.9=77, 328/3.8=65, 4.6/2816=63...(10) H GLU 60 - HB3 GLU 53 far 0 50 0 - 5.4-11.1 H GLU 60 - HB3 GLU 353 far 0 50 0 - 6.2-11.7 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 3.1-4.5 4.9=83, 1026/2.9=81, 1738/2786=54, 2835/3.0=50...(11) H LEU 84 - HG3 ARG 78 far 0 98 0 - 5.1-9.8 H ARG 78 - HG3 ARG 378 far 0 96 0 - 7.8-13.3 H LEU 84 - HG3 ARG 378 far 0 98 0 - 9.1-14.2 Violated in 2 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 = 0.63: H VAL 77 + HG3 ARG 78 OK 63 93 68 99 4.9-6.4 1737/2786=80, 295/2831=77, 2774/2792=62, 2763/7.3=39 H VAL 77 - HG3 ARG 378 far 0 93 0 - 6.2-13.6 Violated in 12 structures by 0.24 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 2.2-4.4 4.9=100 Violated in 0 structures by 0.00 A. Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 1 out of 10 assignments used, quality = 0.74: H ARG 78 + HD2 ARG 78 OK 74 96 78 100 4.0-5.8 1026/3.5=87, 2831/3.0=83, 2837/1.8=81, 2.9/273=80...(12) H LEU 84 - HD3 ARG 66 far 2 67 3 - 5.2-11.6 H LEU 84 - HD3 ARG 366 far 0 67 0 - 6.0-11.1 H LEU 84 - HD2 ARG 366 far 0 64 0 - 6.2-11.3 H ARG 78 - HD2 ARG 378 far 0 96 0 - 6.3-14.8 H LEU 84 - HD2 ARG 66 far 0 64 0 - 6.4-11.0 H LEU 84 - HD2 ARG 78 far 0 98 0 - 6.6-10.0 H CYS 49 - HD3 ARG 366 far 0 65 0 - 7.6-14.5 H LEU 84 - HD2 ARG 378 far 0 98 0 - 7.8-13.9 H CYS 49 - HD2 ARG 366 far 0 62 0 - 8.3-14.7 Violated in 8 structures by 0.05 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 + HD2 ARG 66 far 6 56 10 - 4.6-9.7 H GLU 85 + HD3 ARG 66 far 4 58 8 - 3.7-10.5 H GLN 82 + HD2 ARG 378 far 2 99 3 - 5.2-13.8 HE21 GLN 71 + HD3 ARG 366 far 2 68 3 - 5.6-9.9 H GLU 85 + HD3 ARG 366 far 1 58 3 - 5.4-10.5 H GLU 114 + HD3 ARG 366 far 1 39 3 - 5.4-15.3 H GLN 82 + HD2 ARG 78 far 0 99 0 - 5.6-11.4 H GLU 85 + HD2 ARG 366 far 0 56 0 - 6.0-10.7 HE21 GLN 71 + HD2 ARG 366 far 0 66 0 - 6.1-10.3 H GLU 114 + HD2 ARG 366 far 0 37 0 - 6.7-14.4 H GLN 82 + HD3 ARG 66 far 0 68 0 - 7.3-13.0 H GLU 85 + HD2 ARG 78 far 0 90 0 - 7.6-12.8 H ALA 43 + HD2 ARG 366 far 0 68 0 - 7.9-15.0 H GLU 114 + HD3 ARG 66 far 0 39 0 - 8.0-16.2 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 8.2-10.8 H GLN 82 + HD2 ARG 66 far 0 66 0 - 8.3-12.7 H GLU 114 + HD2 ARG 66 far 0 37 0 - 8.4-15.3 H GLN 82 + HD3 ARG 366 far 0 68 0 - 8.5-13.5 HE21 GLN 71 + HD3 ARG 66 far 0 68 0 - 8.6-11.0 H ALA 43 + HD3 ARG 366 far 0 71 0 - 8.9-14.6 H GLN 82 + HD2 ARG 366 far 0 66 0 - 9.1-14.0 H ALA 42 + HD2 ARG 78 far 0 85 0 - 9.4-19.6 H GLU 85 + HD2 ARG 378 far 0 90 0 - 9.9-15.9 Violated in 18 structures by 0.62 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.62: H ARG 78 + HD3 ARG 78 OK 62 96 65 100 3.0-5.8 1021=95, 1026/3.5=88, 2831/3.0=84, 2835/1.8=83...(11) H LEU 84 - HD3 ARG 78 far 2 98 3 - 5.3-10.7 H ARG 78 - HD3 ARG 378 far 0 96 0 - 7.5-14.9 H LEU 84 - HD3 ARG 378 far 0 98 0 - 7.9-15.1 Violated in 8 structures by 0.07 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 2.0-5.0 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(9) H SER 79 - HD3 ARG 378 far 0 96 0 - 8.7-15.1 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 7 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.0-5.0 1030/1.8=90, 1035/3.5=87, 2830/3.0=86, 3.6/273=74...(10) H SER 79 - HD2 ARG 378 far 0 96 0 - 8.7-13.8 H GLY 39 - HD2 ARG 78 far 0 73 0 - 8.8-20.4 H GLU 60 - HD3 ARG 366 far 0 45 0 - 9.2-15.9 H GLU 60 - HD3 ARG 66 far 0 45 0 - 9.3-14.1 H GLU 60 - HD2 ARG 66 far 0 43 0 - 9.8-13.1 H GLU 60 - HD2 ARG 366 far 0 43 0 - 9.9-14.6 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 5 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 - 8.0-10.1 HA VAL 77 - HB3 SER 379 far 0 73 0 - 8.4-14.6 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 9.2-17.4 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 - 5.2-9.7 HA GLN 71 - HB2 SER 79 far 0 71 0 - 8.3-12.1 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 9.2-17.4 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 4 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 4.9-9.0 HA GLN 71 - HA SER 79 far 0 71 0 - 8.4-11.7 HD2 PRO 75 - HA SER 379 far 0 100 0 - 10.0-14.7 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.0-3.3 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 8.3-13.9 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 = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 2.8-4.5 346=88, 334/332=72, 344/1.8=57, 1049/7.3=39...(9) H GLU 81 - HB3 SER 379 far 0 99 0 - 6.5-13.5 Violated in 0 structures by 0.00 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 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 - 9.7-15.5 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 84 + HB3 LYS 80 far 15 100 15 - 2.1-6.4 QD1 LEU 87 + HB3 LYS 380 far 0 100 0 - 5.1-10.3 QD1 LEU 87 + HB3 LYS 80 far 0 100 0 - 5.7-10.3 QD1 LEU 84 + HB3 LYS 380 far 0 100 0 - 6.2-10.3 QD2 LEU 89 + HB3 LYS 80 far 0 100 0 - 8.0-15.8 QD1 LEU 65 + HB3 LYS 80 far 0 96 0 - 9.8-15.6 Violated in 19 structures by 0.94 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 - 3.9-10.2 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 6.7-13.4 HB2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.6-13.8 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 2.0-3.4 3.3=100 QB LEU 84 - HB3 LYS 80 far 2 98 3 - 3.4-8.6 HG2 ARG 70 - HB3 LYS 80 far 2 83 3 - 3.5-8.5 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 3.9-12.3 QE MET 83 - HB3 LYS 380 far 0 98 0 - 4.5-9.1 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.6-6.2 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 5.2-14.7 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 7.5-11.3 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 8.0-10.7 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 8.2-13.9 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 9.5-13.0 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 LYS 80 - QD LYS 380 far 0 100 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.42 A increased from 4.56 A): 1 out of 8 assignments used, quality = 0.91: QD1 LEU 84 + QD LYS 80 OK 91 100 95 96 3.5-5.3 2861/284=77, 2860/3.3=65, 1046/2896=50 QD1 LEU 84 - QD LYS 380 far 7 100 8 - 5.0-8.2 QD1 LEU 87 - QD LYS 380 far 2 100 3 - 5.3-9.1 QD1 LEU 87 - QD LYS 80 far 0 100 0 - 6.3-9.6 QD2 LEU 89 - QD LYS 80 far 0 100 0 - 8.6-15.4 QD1 LEU 65 - QD LYS 80 far 0 96 0 - 9.4-14.7 Violated in 0 structures by 0.00 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 2.1-2.5 2.5=100 HG2 ARG 70 - HG3 LYS 80 far 7 100 8 - 2.4-8.7 HG2 ARG 78 - HG3 LYS 380 far 4 71 5 - 3.6-11.7 QB LEU 84 - HG3 LYS 80 far 2 96 3 - 3.4-9.6 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 6.5-12.1 HB2 LEU 86 - HG3 LYS 380 far 0 81 0 - 7.7-16.4 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.7-11.8 QD LYS 80 - HG3 LYS 380 far 0 100 0 - 9.6-14.0 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.3-4.2 3.6=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.1-3.7 3.6=100 HD2 ARG 78 - HG2 LYS 380 far 14 92 15 - 3.6-8.9 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 6.3-13.9 HD2 ARG 66 - HG2 LYS 380 far 0 97 0 - 6.9-16.7 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 7.2-12.5 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 5 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-4.4 4.8=100 HD2 ARG 78 - HB3 LYS 380 far 16 92 18 - 3.6-10.3 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 6.4-13.7 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 7.1-15.1 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 7.7-11.8 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.95: HE3 LYS 80 + HB3 LYS 80 OK 95 100 95 100 2.0-5.3 4.8=100 Violated in 4 structures by 0.02 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 5.50 A increased from 4.66 A): 1 out of 7 assignments used, quality = 0.74: QD1 LEU 84 + HB2 LYS 80 OK 74 100 75 98 2.5-5.7 2861/3.0=87, 2853/3.3=68, 1046/2888=55, ~812=11 QD1 LEU 87 - HB2 LYS 380 far 5 100 5 - 4.8-9.3 QD1 LEU 84 - HB2 LYS 380 far 5 100 5 - 4.9-9.1 QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.1-10.0 QD2 LEU 89 - HB2 LYS 80 far 0 100 0 - 9.4-15.7 Violated in 6 structures by 0.03 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 7 assignments used, quality = 0.92: QD1 LEU 84 + HA LYS 80 OK 92 100 98 94 2.0-4.3 2860/3.0=44, 2853/284=41, 1046/3.6=40, 3025/2904=37...(8) QD1 LEU 87 - HA LYS 380 far 0 100 0 - 5.0-9.1 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.3-8.9 QD1 LEU 84 - HA LYS 380 far 0 100 0 - 5.9-8.3 QD2 LEU 89 - HA LYS 80 far 0 100 0 - 8.8-15.3 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 2.1-2.4 2.5=100 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 3.7-9.4 HG2 ARG 78 - HE3 LYS 380 far 0 71 0 - 5.0-9.8 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.2-9.8 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 7.1-10.3 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 8.0-12.9 QD LYS 80 - HE3 LYS 380 far 0 100 0 - 8.2-13.8 HB2 LEU 86 - HE3 LYS 380 far 0 81 0 - 9.8-16.2 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 4 assignments used, quality = 0.97: HG2 LYS 80 + HE3 LYS 80 OK 97 100 98 100 2.3-4.2 3.6=100 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 9.0-13.7 Violated in 5 structures by 0.01 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 = 0.90: HB2 LYS 80 + HE3 LYS 80 OK 90 100 90 100 1.8-4.9 4.8=100 QB ARG 66 - HE3 LYS 80 far 0 90 0 - 6.3-12.1 HB2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.1-16.3 Violated in 4 structures by 0.01 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.36 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.5-4.2 3.6=100 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 9.4-17.3 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 3.5-11.9 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 6.9-11.0 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.97: HB2 LYS 80 + HE2 LYS 80 OK 97 100 98 100 1.5-4.3 1.8/2871=77, 4.8=68, 3.0/285=53, 4.0/1039=44...(11) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 6.0-11.3 HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.8-15.1 Violated in 1 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 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 poor 7 76 30 31 1.9-6.0 1650/1039=13, 1644/2877=10, 1025/1020=7, 1034/1029=5 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 4.0-8.8 QE MET 83 - HE2 LYS 380 far 0 76 0 - 5.0-8.8 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.5-8.5 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.1-9.7 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 6.3-11.3 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 7.8-12.9 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 8.7-11.7 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 9.0-15.1 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.1-3.7 3.6=100 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 8.7-13.7 Violated in 1 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.76: HB3 LYS 80 + HE2 LYS 80 OK 76 81 95 100 2.0-4.4 1.8/2868=77, 4.8=68, 3.0/285=53, 4.0/1039=44...(12) HG3 ARG 70 - HE2 LYS 80 far 2 98 3 - 4.2-9.9 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 4.9-10.0 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 5.0-8.0 Violated in 2 structures by 0.01 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 5.14 A increased from 4.33 A): 1 out of 6 assignments used, quality = 0.58: HB3 LYS 80 + HE3 LYS 80 OK 58 63 93 100 2.0-5.3 4.8=100 HG3 ARG 70 - HE3 LYS 80 far 7 100 8 - 3.9-10.1 HB3 ARG 78 - HE3 LYS 380 far 5 100 5 - 4.5-8.9 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.4-8.6 Violated in 5 structures by 0.02 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.50 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.65: QB PRO 75 + HE3 LYS 80 OK 65 100 80 81 2.1-6.1 2879/2.5=61, 2874/1.8=52 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 8.8-15.0 Violated in 7 structures by 0.09 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.50 A increased from 5.02 A): 1 out of 6 assignments used, quality = 0.24: QB PRO 75 + HE2 LYS 80 OK 24 81 30 99 2.0-6.4 2879/2.5=97, 2873/1.8=52, 8.6/1020=7 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.0-9.8 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 8.1-16.1 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 8.5-13.8 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 9.3-14.6 HG3 PRO 40 - HE2 LYS 80 far 0 100 0 - 9.9-17.8 Violated in 17 structures by 0.43 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 1.9-3.9 3.6=100 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 5.19 A increased from 4.61 A): 1 out of 6 assignments used, quality = 0.89: HA SER 79 + HE3 LYS 80 OK 89 100 90 99 2.7-5.2 2877/1.8=92, 3.6/1037=68, 4.8/731=54, ~1029=16 HB2 SER 79 - HE3 LYS 80 far 10 100 10 - 4.1-7.3 HA VAL 77 - HE3 LYS 380 far 9 92 10 - 3.3-11.5 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 5.6-9.6 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 8.2-14.9 HA SER 79 - HE3 LYS 380 far 0 100 0 - 8.9-13.9 Violated in 1 structures by 0.00 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.89: HA SER 79 + HE2 LYS 80 OK 89 100 93 97 2.0-4.3 2876/1.8=59, 3.6/1039=55, 4.8/285=41, 6.5/2868=28...(9) HB2 SER 79 - HE2 LYS 80 poor 20 100 20 - 2.6-6.4 HA VAL 77 - HE2 LYS 380 far 2 78 3 - 4.4-11.6 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 6.2-8.7 HA SER 79 - HE2 LYS 380 far 0 100 0 - 9.3-14.4 HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 9.3-14.6 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 11 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.4 3.3=100 HG3 ARG 70 - QD LYS 80 far 12 100 13 - 2.1-7.8 HB3 ARG 78 - QD LYS 380 far 7 100 8 - 2.3-6.7 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.3-8.3 HB3 LEU 68 - QD LYS 80 far 0 97 0 - 7.9-13.6 QB ALA 63 - QD LYS 80 far 0 76 0 - 8.4-14.5 QB ALA 63 - QD LYS 380 far 0 76 0 - 8.4-15.4 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 8.5-12.2 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 9.5-13.0 Violated in 0 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 0 out of 7 assignments used, quality = 0.00: QB PRO 75 - QD LYS 80 poor 15 81 30 62 2.0-5.5 2874/2.5=35, 2697/2853=24, 2873/2.5=22 QB GLU 67 - QD LYS 80 far 0 96 0 - 6.1-11.5 QB GLU 85 - QD LYS 80 far 0 95 0 - 6.1-9.2 QB GLU 85 - QD LYS 380 far 0 95 0 - 6.9-12.9 QB PRO 75 - QD LYS 380 far 0 81 0 - 8.0-12.5 QG GLU 90 - QD LYS 380 far 0 57 0 - 8.7-14.0 QB GLU 67 - QD LYS 380 far 0 96 0 - 8.8-16.9 Violated in 15 structures by 0.86 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 6 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 - 2.0-8.8 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.8-10.1 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 7.3-13.7 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 7.4-12.9 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 7.8-12.9 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 2.1-2.4 2.5=100 HE3 LYS 80 - QD LYS 380 far 0 100 0 - 8.2-13.8 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 7.0-14.4 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 7.1-14.5 HG3 GLU 76 + HG3 LYS 380 far 0 60 0 - 7.9-16.1 HB VAL 88 + HG3 LYS 80 far 0 97 0 - 8.4-16.5 HB2 LEU 87 + HG3 LYS 380 far 0 93 0 - 9.9-16.2 Violated in 20 structures by 4.91 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 4 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 8.4-13.9 Violated in 0 structures by 0.00 A. Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 1 out of 6 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 ARG 78 - HG3 LYS 380 far 2 85 3 - 3.5-10.9 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.4-11.7 HB3 LEU 68 - HG3 LYS 80 far 0 89 0 - 9.3-16.3 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 3 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 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 - 3.3-11.4 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 8.0-11.3 HB3 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.6-13.8 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 2.2-2.6 3.0=100 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 1.9-3.8 4.7=95, 1048/1.8=94, 334/4.0=58, 1047/3.0=58...(15) H GLU 81 - HB2 LYS 380 far 0 99 0 - 8.7-12.4 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.7-3.0 4.7=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 7 assignments used, quality = 0.00: H GLU 67 + HG3 LYS 80 far 0 96 0 - 6.6-13.6 HH2 TRP 72 + HG3 LYS 80 far 0 78 0 - 6.6-13.2 HH2 TRP 72 + HG3 LYS 380 far 0 78 0 - 8.4-14.7 HZ2 TRP 72 + HG3 LYS 80 far 0 97 0 - 8.7-15.4 QE PHE 47 + HG3 LYS 80 far 0 99 0 - 9.5-17.2 H GLU 67 + HG3 LYS 380 far 0 96 0 - 9.7-19.2 HZ2 TRP 72 + HG3 LYS 380 far 0 97 0 - 9.9-16.2 Violated in 20 structures by 6.33 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 - 7.3-14.5 Violated in 20 structures by 14.03 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-3.4 1039=96, 1037/1.8=89, 2.9/285=81, 3.6/2877=77...(17) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 2.7-5.0 2896/2.5=81, 1044=81, 1048/2871=79, 3.6/285=75...(10) H ARG 66 - HE2 LYS 80 far 0 60 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.7-4.9 1037=99, 1039/1.8=96, 2.9/731=81, 1041/3.6=75...(11) H LYS 80 - HE3 LYS 380 far 0 100 0 - 9.8-14.9 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 = 0.89: H GLU 81 + QD LYS 80 OK 89 99 90 100 3.9-5.0 1049/3.3=84, 1048/3.3=80, 5.3=79, 3.6/284=78...(16) H GLU 81 - QD LYS 380 far 0 99 0 - 8.3-12.3 Violated in 1 structures by 0.01 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 2.5-4.2 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 7.6-11.4 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 2.1-3.5 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 8.6-14.6 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 2.1-3.7 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.3-3.6 3.6=100 H GLU 81 - HA LYS 380 far 0 99 0 - 8.8-13.1 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 2.7-2.9 2.9=100 H LYS 80 - HA LYS 380 far 0 100 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 5.50 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.85: H MET 83 + HA LYS 80 OK 85 97 88 100 3.0-5.6 336/3.6=76, 1074/2861=66, 353/2904=58, 338/2905=54...(9) H MET 83 - HA LYS 380 far 0 97 0 - 6.2-9.4 Violated in 1 structures by 0.01 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.50 A increased from 5.18 A): 1 out of 4 assignments used, quality = 0.72: H LEU 84 + HA LYS 80 OK 72 99 73 100 2.2-6.0 3025/2861=83, 353/2903=65, 2917/5.4=59, 337/3.6=58...(8) H ARG 78 - HA LYS 80 poor 8 65 50 26 5.0-6.1 1026/8.8=16, 1020/285=11 H ARG 78 - HA LYS 380 far 0 65 0 - 5.6-10.9 H LEU 84 - HA LYS 380 far 0 99 0 - 6.1-9.9 Violated in 3 structures by 0.04 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 5.29 A increased from 4.98 A): 2 out of 5 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.4-5.3 335/3.6=88, 1060/3.0=77, 338/2903=59, 6.4=56...(14) H GLU 85 + HA LYS 80 OK 23 90 28 95 3.8-8.1 5.2/2861=56, 355/2904=50, 356/2903=45, 385/8.1=25...(8) H GLU 85 - HA LYS 380 far 0 90 0 - 7.1-11.6 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 7.9-11.3 H GLN 82 - HA LYS 380 far 0 99 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.85 A increased from 3.63 A): 1 out of 6 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.5-3.8 3.8=100 HA GLU 81 - HG2 GLU 85 far 4 58 8 - 3.5-6.5 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 4.7-8.5 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 9.0-14.7 HD2 PRO 40 - HG2 GLU 85 far 0 65 0 - 9.3-19.2 HA2 GLY 110 - HG2 GLU 385 far 0 37 0 - 9.7-17.3 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 3.0-4.1 3.8=100 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 8.9-13.8 Violated in 2 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 10 assignments used, quality = 0.94: H GLN 82 + HG2 GLU 81 OK 89 100 93 97 1.8-3.4 1058/1.8=65, 335/1052=46, 1062/2.9=42, 5.0=37...(9) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 2.2-3.3 1085=85, 3037/1.8=64, ~1389=33, ~325=32...(10) H GLN 82 - HG2 GLU 85 far 2 65 3 - 3.2-5.9 H GLU 85 - HG2 GLU 81 far 0 85 0 - 4.4-6.9 H GLU 85 - HG2 GLU 385 far 0 49 0 - 6.2-9.2 H GLN 82 - HG2 GLU 385 far 0 65 0 - 7.1-10.8 H GLU 85 - HG2 GLU 381 far 0 85 0 - 7.3-12.6 H GLN 82 - HG2 GLU 381 far 0 100 0 - 7.4-14.8 HE21 GLN 71 - HG2 GLU 81 far 0 97 0 - 8.7-14.7 H GLU 114 - HG2 GLU 385 far 0 41 0 - 9.3-16.7 Violated in 0 structures by 0.00 A. Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.9-2.3 1052=98, 1051/1.8=88, 1050/2.9=77, 2920/2.9=68...(11) H GLU 81 - HG2 GLU 85 far 0 65 0 - 4.5-7.7 H GLU 81 - HG2 GLU 385 far 0 65 0 - 6.1-11.1 H GLU 81 - HG2 GLU 381 far 0 100 0 - 9.2-15.3 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 2.0-3.7 1052/1.8=91, 1051=83, 1050/2.9=81, 2920/2.9=72...(11) H GLU 81 - HG3 GLU 381 far 0 100 0 - 9.0-15.2 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 6 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 2.0-4.0 1058=99, 1062/2.9=59, 2911/1.8=58, 335/2913=53...(9) H GLU 85 - HG3 GLU 81 far 0 85 0 - 4.5-6.6 H GLN 82 - HG3 GLU 381 far 0 100 0 - 7.5-13.9 H GLU 85 - HG3 GLU 381 far 0 85 0 - 7.6-11.5 HE21 GLN 71 - HG3 GLU 81 far 0 97 0 - 8.8-16.1 H GLU 114 - HG3 GLU 381 far 0 73 0 - 10.0-21.2 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 2.6-2.9 3.0=100 H GLU 81 - HA GLU 381 far 0 100 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 5 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.0-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 58 97 73 82 2.1-5.4 355/2917=53, 385/5.4=35, 356/2918=32, 2919/3.0=7 H GLU 85 - HA GLU 381 far 0 97 0 - 5.7-9.3 H GLN 82 - HA GLU 381 far 0 95 0 - 6.5-12.1 HE21 GLN 71 - HA GLU 81 far 0 100 0 - 7.4-13.4 Violated in 0 structures by 0.00 A. Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.54: H LEU 84 + HA GLU 81 OK 54 100 65 83 2.6-5.2 353/2918=42, 337/3.0=39, 2904/5.4=23, 355/2916=21...(6) H LEU 84 - HA GLU 381 far 0 100 0 - 4.5-9.4 H ARG 78 - HA GLU 381 far 0 83 0 - 5.5-14.5 H ARG 78 - HA GLU 81 far 0 83 0 - 7.7-10.2 Violated in 5 structures by 0.13 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 3.1-4.9 338/3.6=82, 353/2917=77, 336/3.0=75, 6.9=41...(6) H MET 83 - HA GLU 381 far 9 90 10 - 4.3-9.9 Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 4.36 A increased from 3.87 A): 2 out of 18 assignments used, quality = 0.98: H GLN 82 + HB3 GLU 81 OK 97 100 98 100 3.1-4.3 4.6=84, 1058/2.9=72, 335/2920=65, 2911/2.9=50...(9) H GLU 114 + HB3 GLU 113 OK 25 28 88 100 2.4-4.5 4.2=100 H GLU 85 - HB3 GLU 81 poor 19 85 40 57 3.0-6.3 385/6.0=28, 2916/3.0=24, 356/7.3=17, 2905/5.8=5 H GLN 82 - HB2 ARG 74 far 2 85 3 - 4.3-7.0 H GLU 114 - HB3 GLU 413 far 1 28 3 - 4.0-13.3 H GLU 85 - HB2 ARG 74 far 0 67 0 - 5.1-6.8 H GLU 85 - HB3 GLU 381 far 0 85 0 - 5.5-11.4 H GLN 82 - HB3 GLU 381 far 0 100 0 - 5.6-14.1 H LEU 118 - HB3 GLU 413 far 0 33 0 - 5.6-16.1 H LEU 118 - HB3 GLU 113 far 0 33 0 - 5.8-9.2 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 7.0-10.1 HE21 GLN 71 - HB3 GLU 81 far 0 97 0 - 7.4-15.3 H GLU 85 - HB2 ARG 374 far 0 67 0 - 8.7-12.9 H GLU 85 - HB3 GLU 413 far 0 34 0 - 8.9-16.2 H GLU 114 - HB3 GLU 381 far 0 73 0 - 9.1-19.3 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.6-12.7 H ALA 42 - HB2 ARG 74 far 0 61 0 - 9.7-14.1 HE21 GLN 71 - HB2 ARG 374 far 0 81 0 - 9.9-15.0 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 5 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 3.6-3.8 4.0=88, 1050/1.8=87, 1051/2.9=61, 1052/2.9=60...(11) H GLU 81 - HB2 ARG 74 far 0 85 0 - 4.4-6.4 H GLU 81 - HB3 GLU 381 far 0 100 0 - 7.6-14.3 H GLU 81 - HB3 GLU 413 far 0 47 0 - 9.5-19.9 H GLU 81 - HB2 ARG 374 far 0 85 0 - 9.7-13.6 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 3 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.4-3.2 4.0=87, 2920/1.8=74, 1051/2.9=61, 1052/2.9=60...(11) H GLU 81 - HB2 GLU 381 far 0 100 0 - 8.1-15.2 H GLU 81 - HB2 GLU 413 far 0 66 0 - 8.8-20.1 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 13 assignments used, quality = 0.55: H GLU 114 + HB2 GLU 113 OK 40 42 100 96 1.8-3.9 4.2=76, 4.9/3851=40, 536/4.0=39, 1277/6.1=18...(10) H GLN 82 + HB2 GLU 81 OK 25 100 25 99 2.7-4.3 1062/1.8=61, 1058/2.9=59, 4.6=58, 335/2921=53...(9) H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.1-7.4 H GLU 114 - HB2 GLU 413 far 0 42 0 - 4.6-12.6 H GLU 85 - HB2 GLU 381 far 0 85 0 - 5.4-11.1 H GLN 82 - HB2 GLU 381 far 0 100 0 - 5.8-13.4 HE21 GLN 71 - HB2 GLU 81 far 0 97 0 - 6.3-14.4 H LEU 118 - HB2 GLU 113 far 0 49 0 - 7.0-9.0 H LEU 118 - HB2 GLU 413 far 0 49 0 - 7.2-15.8 H GLU 85 - HB2 GLU 413 far 0 50 0 - 7.9-16.0 H LEU 118 - HB3 GLU 360 far 0 77 0 - 8.8-16.9 H GLN 82 - HB2 GLU 413 far 0 66 0 - 9.6-19.5 H GLU 114 - HB2 GLU 381 far 0 73 0 - 9.7-20.1 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 + QB GLN 382 far 0 90 0 - 8.8-17.0 Violated in 20 structures by 7.35 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 4.3-4.4 5.4=100 HA TRP 72 - HA GLN 371 far 6 58 10 - 3.8-9.2 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 4.18 A increased from 3.72 A): 1 out of 5 assignments used, quality = 0.78: H GLN 71 + HG3 GLN 71 OK 78 84 93 100 1.7-4.3 2624/1.8=84, 272=83, 275/2.5=74, 225/5.1=40...(8) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.3-8.0 H ARG 74 - QG GLN 82 far 0 76 0 - 7.2-11.2 H GLN 71 - HG3 GLN 371 far 0 84 0 - 7.4-13.5 H ARG 74 - HG3 GLN 371 far 0 75 0 - 8.1-13.5 Violated in 3 structures by 0.03 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 14 assignments used, quality = 0.94: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 22 99 23 98 3.3-5.3 385=94, 356/3.6=36, 355/6.7=17, 2916/5.4=10...(8) HE21 GLN 71 - HA GLN 71 far 1 59 3 - 3.6-5.7 HE21 GLN 71 - HA GLN 371 far 0 59 0 - 6.9-14.4 H ALA 43 - HA GLN 71 far 0 58 0 - 7.3-9.6 H GLU 85 - HA GLN 382 far 0 99 0 - 7.6-12.4 H GLN 82 - HA GLN 382 far 0 92 0 - 7.8-13.3 H GLU 85 - HA LEU 89 far 0 79 0 - 8.1-10.0 H ALA 43 - HA GLN 371 far 0 58 0 - 8.2-11.0 H GLN 82 - HA GLN 71 far 0 49 0 - 8.5-13.2 H ALA 42 - HA GLN 371 far 0 54 0 - 8.6-11.5 H GLU 85 - HA LEU 389 far 0 79 0 - 8.9-13.2 H GLU 85 - HA GLN 71 far 0 56 0 - 9.3-11.7 H ALA 42 - HA GLN 71 far 0 54 0 - 9.5-11.7 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 = 0.97: HE21 GLN 71 + HG3 GLN 71 OK 93 98 95 100 2.2-3.9 3.5=100 H GLN 82 + QG GLN 82 OK 60 76 85 92 2.1-4.0 4.4=59, 3.0/305=53, 338/4.3=31, 335/7.1=14...(9) HE21 GLN 71 - HG3 GLN 371 far 0 98 0 - 4.0-15.6 H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.8-9.8 H GLU 85 - QG GLN 82 far 0 100 0 - 5.1-6.8 H GLN 82 - QG GLN 382 far 0 76 0 - 6.2-13.7 H ALA 43 - HG3 GLN 371 far 0 93 0 - 6.3-12.7 H ALA 42 - HG3 GLN 371 far 0 100 0 - 6.9-12.9 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.3-12.4 H GLU 85 - QG GLN 382 far 0 100 0 - 8.6-12.7 H GLU 85 - HG3 GLN 71 far 0 100 0 - 9.7-12.7 H GLN 82 - HG3 GLN 71 far 0 75 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QG GLN 382 far 0 68 0 - 8.4-18.6 Violated in 20 structures by 10.93 A. 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 - 4.7-8.1 H SER 79 + HA GLN 71 far 0 59 0 - 8.6-11.5 H SER 79 + HA GLN 382 far 0 100 0 - 9.3-16.0 Violated in 20 structures by 3.11 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 0 out of 2 assignments used, quality = 0.00: H SER 79 + QG GLN 82 poor 20 100 20 - 1.9-7.4 H SER 79 + QG GLN 382 far 0 100 0 - 8.7-15.7 Violated in 20 structures by 1.80 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.50 A increased from 5.08 A): 2 out of 2 assignments used, quality = 0.73: H PHE 92 + HA LEU 89 OK 57 82 70 99 2.7-5.7 4.0/1386=68, 406/3.6=54, 413/6.9=45, 1165/6.1=45...(13) H PHE 92 + HA LEU 389 OK 37 82 48 94 2.2-8.7 1167/4.3=76, 1168/3.0=31, 2769/5.5=21, 1164/5.3=16...(11) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 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 1.7-4.7 2.1/1635=99, 3067/1636=65, 2956/3.3=61, 2970/4.2=48...(24) QD2 LEU 73 - QE MET 383 far 2 100 3 - 4.6-6.6 Violated in 1 structures by 0.00 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + QB LEU 84 OK 95 95 100 100 1.4-4.1 3.1/2999=72, 3067/2.3=56, 2.1/2939=42, ~8279=40...(35) QD2 LEU 73 + QB LEU 384 OK 47 95 50 98 1.8-3.5 ~8312=57, 8186/3117=30, 2.1/2939=23, 3067/2.3=21...(27) 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 = 0.97: QD1 LEU 73 + QB LEU 84 OK 94 99 95 100 1.8-4.3 3.1/2999=79, 8279/2.5=73, 2997/2.3=68, 2.1/2938=54...(32) QD1 LEU 73 + QB LEU 384 OK 51 99 53 99 1.1-4.2 ~3067=52, 8280/3114=43, 2993/2.5=34, 2969/3000=26...(22) ?HB3 LEU 73 - QB LEU 84 poor 16 39 43 - 1.9-5.3 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 7.1-9.4 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 7.3-10.5 QD2 LEU 62 - QB LEU 84 far 0 96 0 - 7.7-10.3 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.9-3.9 8279=71, 3115/3123=62, 2997/816=59, 2939/2.5=46...(30) QD1 LEU 73 + HA LEU 384 OK 39 99 40 98 3.0-5.1 8278/3128=57, 8280/3124=40, 2993/3.6=28, 2939/2.5=25...(19) ?HB3 LEU 73 - HA LEU 84 poor 12 39 30 - 4.0-5.7 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 6.7-9.9 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 8.2-10.8 HB3 ARG 44 - HA LEU 384 far 0 81 0 - 9.1-12.3 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 9.2-12.0 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 1.5-2.7 2.1/8279=69, 3067/816=67, ~2999=62, 2938/2.5=61...(32) QD2 LEU 73 + HA LEU 384 OK 61 99 63 99 3.1-5.1 8186/3123=68, 2938/2.5=30, 2.1/2940=26, 3067/816=26...(19) 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 2.2-3.0 2.9=100 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 4.2-11.2 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 4.2-8.8 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 5.6-9.2 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 8 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 3.8-9.2 QB GLU 85 - HG2 MET 383 far 0 65 0 - 4.8-10.4 QB GLU 85 - HG2 MET 83 far 0 65 0 - 5.2-6.7 QG GLU 90 - HG2 MET 383 far 0 97 0 - 7.0-10.1 QB GLU 67 - HG2 MET 383 far 0 63 0 - 8.5-16.7 QG GLU 90 - HG2 MET 83 far 0 97 0 - 9.0-13.0 QB GLN 71 - HG2 MET 83 far 0 98 0 - 9.4-12.0 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 2.2-3.0 2.9=100 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 4.9-9.5 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 5.6-8.6 HB3 LEU 87 - HG2 MET 383 far 0 63 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 MET 83 far 3 56 5 - 3.0-7.5 HB3 ARG 78 + HG2 MET 83 far 0 85 0 - 4.4-6.0 HG3 ARG 70 + HG2 MET 383 far 0 85 0 - 6.4-11.7 HG3 ARG 70 + HG2 MET 83 far 0 85 0 - 6.8-10.3 HB3 ARG 78 + HG2 MET 383 far 0 85 0 - 7.1-11.5 Violated in 19 structures by 0.62 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 2 out of 17 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.0-3.4 3.3=100 QB LEU 84 + HG2 MET 83 OK 44 93 48 99 2.8-4.5 2.3/3002=62, 3.1/2983=39, ~1636=27, ~2980=27...(22) QB LEU 84 - HG2 MET 383 far 5 93 5 - 2.5-6.3 QD LYS 80 - HG2 MET 383 far 3 63 5 - 1.9-7.7 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 4.4-7.0 QD LYS 80 - HG2 MET 83 far 0 63 0 - 4.5-7.3 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 4.8-8.5 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 5.1-8.6 QE MET 83 - HG2 MET 383 far 0 100 0 - 5.4-8.6 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 5.6-10.2 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 6.6-8.8 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 6.9-11.8 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 7.3-10.1 HG2 ARG 78 - HG2 MET 383 far 0 100 0 - 8.5-14.3 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 9.3-14.5 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 84 + HG2 MET 83 OK 95 100 95 100 1.5-3.4 3002=100, 1636/3.3=95, 2962/2.9=72, 1080/2983=63...(13) QD1 LEU 87 + HG2 MET 83 OK 76 100 78 98 2.9-4.9 2.1/2961=79, 3097/2983=41, 3123/6.3=35, 3133/2949=33...(10) QD1 LEU 84 - HG2 MET 383 poor 20 100 28 72 3.8-5.6 ~3000=49, 2.3/3005=13, 2954/1.8=12, 3004/3.0=12...(7) ?HB3 LEU 73 - HG2 MET 83 poor 19 95 20 - 3.0-7.5 QD1 LEU 87 - HG2 MET 383 far 17 100 18 - 4.2-7.0 QD2 LEU 89 - HG2 MET 383 far 0 100 0 - 8.8-14.4 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + HG2 MET 83 OK 92 100 93 100 1.8-3.9 2956/1.8=91, 2973/3.8=77, 2937/3.3=74, 2970/2.9=73...(26) QD2 LEU 73 + HG2 MET 383 OK 25 100 38 66 4.3-5.8 3067/3002=23, ~2955=15, 1082/5.0=15, 2941/7.0=12...(9) Violated in 0 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 4 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 3.8-9.2 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.2-10.0 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 8.4-13.0 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 2.1-3.2 3.3=100 QB LEU 84 - HG3 MET 383 far 10 81 13 - 1.9-6.3 QB LEU 84 - HG3 MET 83 far 6 81 8 - 3.6-5.2 HG LEU 86 - HG3 MET 83 far 2 60 3 - 3.6-8.1 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 4.3-8.5 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 4.4-7.8 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 5.2-11.2 HG LEU 86 - HG3 MET 383 far 0 60 0 - 5.3-9.2 QE MET 83 - HG3 MET 383 far 0 100 0 - 5.6-8.6 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.9-9.1 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 7.9-10.8 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 9.3-13.1 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 9.5-14.3 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 2.6-3.0 2.9=100 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 5.6-9.4 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 6.0-9.0 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 7.1-11.8 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 78 + HG3 MET 83 far 15 85 18 - 2.9-5.9 ?HB3 LEU 73 + HG3 MET 83 poor 13 56 23 - 4.0-6.5 HG3 ARG 70 + HG3 MET 383 far 0 85 0 - 5.2-10.2 HG3 ARG 70 + HG3 MET 83 far 0 85 0 - 7.3-10.0 HB3 ARG 78 + HG3 MET 383 far 0 85 0 - 8.4-12.3 Violated in 5 structures by 0.09 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 3 out of 8 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 97 100 98 100 1.2-4.8 3002/1.8=96, 1636/3.3=94, 2962/2.9=69, 1080/2980=64...(14) QD1 LEU 87 + HG3 MET 83 OK 76 100 78 98 2.6-5.0 ~2961=56, 3133/2956=46, 3097/4.9=38, 3115/2955=35...(10) QD1 LEU 84 + HG3 MET 383 OK 33 100 48 69 2.7-5.1 ~3000=47, 3004/3.0=11, ~3005=11, 2997/2955=11...(7) ?HB3 LEU 73 - HG3 MET 83 poor 12 95 35 35 4.0-6.5 1932/2956=17, 1918/2955=13, 1901/1903=8, 318/6.3=2 QD1 LEU 87 - HG3 MET 383 far 0 100 0 - 4.9-7.6 QD2 LEU 89 - HG3 MET 383 far 0 100 0 - 8.7-14.9 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.9-4.4 1635/3.3=95, 2.1/2956=89, 2963/2.9=69, 3.1/1898=64...(22) QD1 LEU 73 + HG3 MET 383 OK 37 100 58 65 3.2-6.8 1081/5.0=17, 2939/6.7=14, ~2949=13, 2969/3.0=12...(9) ?HB3 LEU 73 - HG3 MET 83 poor 5 39 53 24 4.0-6.5 1777/2956=16, 242/1903=6, 3115/2954=2 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HG3 MET 83 OK 92 100 93 100 1.6-4.8 2973/3.8=66, 2937/3.3=62, 2970/2.9=61, 2949/1.8=52...(22) QD2 LEU 73 - HG3 MET 383 far 7 100 8 - 4.1-7.1 Violated in 2 structures by 0.03 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 383 far 0 100 0 - 3.8-12.3 HG3 GLU 81 - HB3 MET 83 far 0 100 0 - 4.5-9.0 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 6.2-11.1 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 7 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.6-3.0 2.9=100 QB GLU 85 - HB3 MET 383 far 3 65 5 - 2.8-11.1 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 5.6-9.4 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.8-7.2 QG GLU 90 - HB3 MET 383 far 0 97 0 - 7.7-11.7 QG GLU 90 - HB3 MET 83 far 0 97 0 - 8.6-13.3 QB GLN 71 - HB3 MET 83 far 0 98 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 MET 83 - HB3 MET 383 far 0 100 0 - 4.9-9.5 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.7-12.5 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 MET 83 far 7 100 8 - 3.2-8.1 QD2 LEU 87 + HB3 MET 83 far 0 93 0 - 5.5-6.9 QD2 LEU 87 + HB3 MET 383 far 0 93 0 - 5.7-8.0 Violated in 14 structures by 0.31 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 1 out of 4 assignments used, quality = 0.35: QD2 LEU 87 + HG2 MET 83 OK 35 93 45 84 3.2-5.3 2.1/2948=29, 3134/2949=24, 3124/6.3=21, 3114/6.8=20...(9) ?HB3 LEU 73 - HG2 MET 83 poor 20 100 20 - 3.0-7.5 QD2 LEU 87 - HG2 MET 383 far 0 93 0 - 5.0-7.1 Violated in 4 structures by 0.05 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.60 A increased from 4.33 A): 1 out of 8 assignments used, quality = 0.87: QD1 LEU 84 + HB3 MET 83 OK 87 100 88 100 2.4-5.2 3002/2.9=78, 1636/4.2=77, 1080/4.3=66, 3004/1.8=57...(14) QD1 LEU 84 - HB3 MET 383 far 12 100 13 - 3.1-6.5 QD1 LEU 87 - HB3 MET 83 far 7 100 8 - 4.0-6.3 ?HB3 LEU 73 - HB3 MET 83 far 5 95 5 - 3.2-8.1 QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.0-9.3 QD2 LEU 89 - HB3 MET 383 far 0 100 0 - 8.5-14.9 QD2 LEU 89 - HB3 MET 83 far 0 100 0 - 9.5-13.5 Violated in 1 structures by 0.03 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 5.27 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.84: QD1 LEU 73 + HB3 MET 83 OK 84 99 85 100 3.0-5.8 1635/4.2=83, 2.1/2964=73, 2969/1.8=71, 2972/3.0=65...(20) QD1 LEU 73 - HB3 MET 383 far 7 99 8 - 5.1-8.2 ?HB3 LEU 73 - HB3 MET 83 far 3 39 8 - 3.2-8.1 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 9.0-13.8 Violated in 6 structures by 0.07 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 73 + HB3 MET 83 OK 87 99 88 100 3.2-5.2 1784/3.0=92, 2970/1.8=89, 2.1/2963=83, 2956/2.9=82...(19) QD2 LEU 73 - HB3 MET 383 far 0 99 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 far 3 40 8 - 1.9-7.4 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 5.6-9.4 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 6.2-11.1 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 6.8-10.7 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 2.2-2.7 2.9=100 QB GLU 85 - HB2 MET 383 far 3 65 5 - 2.6-10.0 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 5.0-10.0 QB GLU 85 - HB2 MET 83 far 0 65 0 - 5.6-7.4 QG GLU 90 - HB2 MET 83 far 0 97 0 - 7.5-12.2 QG GLU 90 - HB2 MET 383 far 0 97 0 - 7.6-10.8 QB GLU 67 - HB2 MET 383 far 0 63 0 - 8.9-14.8 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 3 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 1.6-4.2 3002/2.9=76, 2962/1.8=75, 1636/4.2=74, 1080/2987=63...(13) QD1 LEU 87 + HB2 MET 83 OK 53 100 55 97 2.6-5.2 3115/2969=40, ~2961=39, 3097/4.3=39, 3133/2970=38...(10) QD1 LEU 84 + HB2 MET 383 OK 22 100 30 75 1.7-5.6 2.3/3000=60, 3004=13, 2954/3.0=9, ~3005=7...(7) ?HB3 LEU 73 - HB2 MET 83 far 10 95 10 - 1.9-7.4 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 4.9-9.0 QD2 LEU 89 - HB2 MET 383 far 0 100 0 - 7.8-13.9 QD2 LEU 89 - HB2 MET 83 far 0 100 0 - 8.7-13.2 QD2 LEU 45 - HB2 MET 83 far 0 95 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 1 out of 5 assignments used, quality = 0.94: QD1 LEU 73 + HB2 MET 83 OK 94 99 95 100 1.8-4.6 1635/4.2=79, 2.1/2970=78, 2963/1.8=76, 2972/3.0=60...(23) QD1 LEU 73 - HB2 MET 383 poor 19 99 25 77 4.2-7.1 2939/3000=32, 1081/4.2=18, 2955/3.0=16, 2939/5.8=16...(9) ?HB3 LEU 73 - HB2 MET 83 far 7 39 18 - 1.9-7.4 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 7.7-13.3 Violated in 3 structures by 0.03 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HB2 MET 83 OK 92 100 93 100 1.8-5.2 2973/3.0=84, 2956/2.9=73, 2964/1.8=67, 2.1/2969=63...(21) QD2 LEU 73 - HB2 MET 383 far 5 100 5 - 4.7-7.9 Violated in 1 structures by 0.01 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 4.27 A increased from 3.60 A): 1 out of 6 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.7-4.2 3.8=100 QB GLU 85 - HA MET 83 far 8 65 13 - 4.1-5.9 QB GLU 85 - HA MET 383 far 7 65 10 - 2.2-8.9 HG3 MET 83 - HA MET 383 far 0 100 0 - 6.4-9.5 QG GLU 90 - HA MET 383 far 0 97 0 - 6.8-10.3 QG GLU 90 - HA MET 83 far 0 97 0 - 7.3-11.6 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.50 A increased from 4.62 A): 1 out of 4 assignments used, quality = 0.77: QD1 LEU 73 + HA MET 83 OK 77 99 78 100 3.5-6.3 1924=99, 2.1/2973=99, 2963/3.0=74, 1635/5.2=72...(16) ?HB3 LEU 73 - HA MET 83 far 3 39 8 - 4.5-8.4 QD1 LEU 73 - HA MET 383 far 0 99 0 - 5.9-8.4 HB3 ARG 44 - HA MET 83 far 0 81 0 - 9.0-13.6 Violated in 7 structures by 0.18 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.35: QD2 LEU 73 + HA MET 83 OK 35 100 35 100 2.6-5.3 1784=93, 3068/3062=55, 2970/3.0=42, 2956/3.8=40...(18) QD2 LEU 73 - HA MET 383 far 0 100 0 - 6.6-8.3 Violated in 8 structures by 0.24 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: QD2 LEU 45 + HA MET 83 far 0 65 0 - 9.3-14.9 Violated in 20 structures by 3.21 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 9 assignments used, quality = 0.61: QD2 LEU 86 + HA MET 83 OK 61 98 75 83 1.8-3.8 2.1/3062=69, 1098/382=40, 1090/6.9=12 QG2 VAL 77 - HA MET 83 far 12 95 13 - 2.8-7.3 QG1 VAL 77 - HA MET 83 far 5 100 5 - 3.7-8.6 QD2 LEU 86 - HA MET 383 far 0 98 0 - 4.9-7.3 QG2 VAL 77 - HA MET 383 far 0 95 0 - 6.8-10.6 QG1 VAL 77 - HA MET 383 far 0 100 0 - 6.9-11.0 QG1 VAL 88 - HA MET 83 far 0 99 0 - 7.9-11.3 QG1 VAL 88 - HA MET 383 far 0 99 0 - 8.0-12.5 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 0 out of 12 assignments used, quality = 0.00: HG LEU 86 + HA MET 83 far 11 60 18 - 2.5-6.2 HG2 ARG 78 + HA MET 83 far 2 99 3 - 3.4-10.3 QB LEU 84 + HA MET 383 far 0 81 0 - 3.6-5.5 QE MET 83 + HA MET 83 far 0 100 0 - 3.8-5.4 HB2 LEU 86 + HA MET 83 far 0 96 0 - 3.8-6.5 QB LEU 84 + HA MET 83 far 0 81 0 - 5.4-5.7 HG LEU 86 + HA MET 383 far 0 60 0 - 6.2-9.8 HB3 ARG 74 + HA MET 83 far 0 81 0 - 6.5-9.9 QE MET 83 + HA MET 383 far 0 100 0 - 6.9-9.0 HB3 GLU 41 + HA MET 83 far 0 85 0 - 7.1-13.3 HB2 LEU 86 + HA MET 383 far 0 96 0 - 8.0-11.1 HB3 ARG 74 + HA MET 383 far 0 81 0 - 8.4-14.0 Violated in 8 structures by 0.07 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 4.35 A increased from 3.66 A): 1 out of 14 assignments used, quality = 1.00: QE MET 83 + HB2 MET 83 OK 100 100 100 100 1.9-3.9 4.2=100 QB LEU 84 - HB2 MET 383 poor 19 81 33 73 2.2-5.5 3000=61, 2.3/3004=9, 3005/3.0=9, ~2954=5...(7) QB LEU 84 - HB2 MET 83 poor 16 81 20 - 3.8-6.1 HG LEU 86 - HB2 MET 83 far 6 60 10 - 4.2-7.4 HG2 ARG 78 - HB2 MET 83 far 5 99 5 - 2.0-9.3 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 4.5-8.3 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.0-8.4 QE MET 83 - HB2 MET 383 far 0 100 0 - 5.6-8.1 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 5.9-11.9 HG LEU 86 - HB2 MET 383 far 0 60 0 - 6.5-10.0 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 7.1-12.5 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 7.7-11.3 HG2 ARG 78 - HB2 MET 383 far 0 99 0 - 9.9-15.4 HB2 LEU 45 - HB2 MET 83 far 0 81 0 - 10.0-15.8 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 3.3-3.6 3.6=100 H ARG 78 - HA MET 83 far 2 85 3 - 4.1-9.6 H LEU 84 - HA MET 383 far 0 100 0 - 5.0-8.2 H ARG 78 - HA MET 383 far 0 85 0 - 8.7-12.5 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 2.8-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 5.5-9.4 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + HG3 MET 83 OK 97 100 98 100 1.7-3.6 4.9=83, 1078/2.9=75, 2983/1.8=74, 2985/2.9=70...(17) H LEU 84 - HG3 MET 383 far 12 100 13 - 3.0-8.4 H ARG 78 - HG3 MET 83 far 11 85 13 - 3.6-6.9 H ARG 78 - HG3 MET 383 far 0 85 0 - 6.7-11.4 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.66 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 1.5-4.5 1068/1.8=89, 5.0=78, 1070/3.3=67, 353/2980=60...(10) H MET 83 - HG3 MET 383 far 5 97 5 - 4.5-9.6 Violated in 0 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 2 out of 4 assignments used, quality = 0.92: H GLU 85 + HG2 MET 83 OK 81 99 83 100 3.8-5.2 354/2983=72, 356/2984=64, 5.2/3002=63, 1087/6.8=44...(10) H GLN 82 + HG2 MET 83 OK 58 92 65 96 3.8-6.7 338/1068=76, 1646/3.3=45, 1056/7.4=33, 7.5/2983=32...(6) H GLN 82 - HG2 MET 383 far 9 92 10 - 4.7-11.3 H GLU 85 - HG2 MET 383 far 0 99 0 - 5.8-9.6 Violated in 0 structures by 0.00 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.90: H LEU 84 + HG2 MET 83 OK 90 97 93 100 1.2-2.3 4.9=89, 2980/1.8=79, 1078/2.9=76, 2985/2.9=75...(15) H ARG 78 - HG2 MET 83 far 7 97 8 - 4.6-6.6 H LEU 84 - HG2 MET 383 far 5 97 5 - 4.5-8.0 H ARG 78 - HG2 MET 383 far 0 97 0 - 7.2-12.0 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: H MET 83 + HG2 MET 83 OK 92 100 93 100 1.6-4.1 1068=100, 2981/1.8=60, 1070/3.3=56, 1074/3002=45...(9) H MET 83 - HG2 MET 383 far 0 100 0 - 5.5-10.3 Violated in 1 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 2.2-3.7 4.3=96, 1078/1.8=79, 353/3.8=61, 2980/2.9=53...(18) H ARG 78 - HB3 MET 83 far 17 97 18 - 2.4-7.9 H LEU 84 - HB3 MET 383 far 5 97 5 - 3.6-9.1 H ARG 78 - HB3 MET 383 far 0 97 0 - 6.9-12.9 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 2.2-3.3 3.8=100 H MET 83 - HB3 MET 383 far 5 97 5 - 4.0-10.7 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 = 0.97: H LEU 84 + HB2 MET 83 OK 97 100 98 100 1.9-4.0 4.3=98, 2985/1.8=75, 348/3.8=64, 2980/2.9=56...(18) H ARG 78 - HB2 MET 83 far 13 85 15 - 2.6-8.0 H LEU 84 - HB2 MET 383 far 7 100 8 - 2.8-7.8 H ARG 78 - HB2 MET 383 far 0 85 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.6-3.7 3.8=100 H MET 83 - HB2 MET 383 far 5 100 5 - 4.1-9.6 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 5.50 A increased from 4.54 A): 2 out of 5 assignments used, quality = 0.82: HA LEU 84 + HB3 MET 83 OK 64 71 90 100 4.6-5.6 3.0/2985=90, 2991/1.8=90, 6.1=74, 4.0/2962=72...(12) HA LYS 80 + HB3 MET 83 OK 50 100 53 96 3.6-7.9 2861/2962=68, 2903/3.8=62, 2904/4.3=52, 2905/6.9=30 HA LYS 80 - HB3 MET 383 far 17 100 18 - 3.3-7.6 HA LEU 84 - HB3 MET 383 far 4 71 5 - 5.4-9.5 HA ARG 66 - HB3 MET 83 far 0 96 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 5.11 A increased from 4.54 A): 1 out of 6 assignments used, quality = 0.64: HA LEU 84 + HB2 MET 83 OK 64 71 90 100 3.7-5.3 3.0/2987=82, ~2985=60, 6.1=60, 8279/2969=47...(12) HA LYS 80 - HB2 MET 383 far 17 100 18 - 3.8-7.2 HA LYS 80 - HB2 MET 83 far 12 100 13 - 2.4-7.7 HA LEU 84 - HB2 MET 383 far 5 71 8 - 3.9-8.5 HA ARG 66 - HB2 MET 383 far 0 96 0 - 8.4-12.4 HA ARG 66 - HB2 MET 83 far 0 96 0 - 8.4-11.7 Violated in 4 structures by 0.04 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 384 poor 20 100 20 - 1.7-5.9 QD1 LEU 84 - HG LEU 384 far 2 100 3 - 3.0-7.1 QD1 LEU 87 - HG LEU 84 far 0 100 0 - 3.6-5.3 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 7.4-11.9 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 8.0-11.3 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 9.3-14.0 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 9.4-13.4 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 6 assignments used, quality = 0.72: QD1 LEU 73 + HG LEU 84 OK 52 100 53 100 2.1-4.1 2997/2.1=63, 8279/3.7=46, 2939/2.5=35, ~3067=34...(23) QD1 LEU 73 + HG LEU 384 OK 41 100 48 87 1.4-4.1 ~3067=44, 2997/2.1=24, 2939/2.5=19, ~3067=13...(16) QD2 LEU 62 - HG LEU 384 far 0 99 0 - 8.9-12.0 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 9.4-13.0 Violated in 3 structures by 0.02 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.55 A increased from 2.40 A): 2 out of 16 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.9-2.4 2.3=100 QE MET 83 + QD1 LEU 84 OK 38 93 43 97 1.5-3.3 1636=91, 3.3/3002=22, 1635/2997=21, 1070/1074=14...(10) ?HB3 LEU 73 - QD1 LEU 84 poor 6 28 20 - 1.7-4.2 HG2 ARG 70 - QD1 LEU 84 far 0 92 0 - 2.7-5.0 QB LEU 84 - QD1 LEU 384 far 0 100 0 - 2.8-5.7 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 3.5-5.3 HG2 ARG 70 - QD1 LEU 384 far 0 92 0 - 4.1-6.3 QE MET 83 - QD1 LEU 384 far 0 93 0 - 4.1-6.0 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 5.0-8.2 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 5.7-8.6 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 6.3-8.5 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.6-8.4 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 7.5-11.0 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 8.3-11.6 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 8.8-14.2 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 far 11 73 15 - 1.5-3.2 HG LEU 87 - QD1 LEU 84 far 2 95 3 - 2.2-4.9 HG LEU 84 - QD1 LEU 384 far 0 100 0 - 3.0-7.1 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 3.3-5.9 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 4.1-7.1 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.6-7.7 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 6.0-8.8 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 8.3-11.1 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.5-14.6 HG3 PRO 112 - QD1 LEU 384 far 0 100 0 - 8.8-13.0 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 9.4-13.0 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 9.6-14.6 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 53 77 1.3-3.0 2688/2680=20, 3.0/990=19, ~8249=18, 1195/2.3=16...(11) HA ARG 70 - QD1 LEU 384 far 0 98 0 - 5.4-7.2 Violated in 19 structures by 0.71 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 3.09 A increased from 2.74 A): 2 out of 8 assignments used, quality = 0.93: QD1 LEU 73 + QD1 LEU 84 OK 89 100 90 99 1.4-2.0 1635/1636=54, 2.1/3067=39, 8279/4.0=25, 1918=25...(29) QD1 LEU 73 + QD1 LEU 384 OK 33 100 50 66 1.3-2.9 2993/2.1=19, 2.1/3067=15, 1918=12, 2939/2.3=12...(14) ?HB3 LEU 73 - QD1 LEU 84 poor 11 39 28 - 1.7-4.2 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 7.4-9.9 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 8.8-10.5 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.2-11.5 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.26: QD2 LEU 86 + QB LEU 384 OK 26 100 48 55 1.5-4.2 3049/3117=22, 2.1/3055=13, 3077/3009=12, 1090/4.0=9...(7) QD2 LEU 86 - QB LEU 84 far 12 100 13 - 3.2-4.9 QG2 VAL 77 - QB LEU 384 far 5 99 5 - 3.0-7.4 QG1 VAL 77 - QB LEU 384 far 2 98 3 - 3.7-7.6 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 4.3-7.0 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 4.5-6.2 QG1 VAL 88 - QB LEU 84 far 0 95 0 - 5.5-7.5 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 6.2-9.0 Violated in 20 structures by 4.24 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 86 - QB LEU 384 far 7 96 8 - 2.6-5.8 ?HB3 LEU 73 - QB LEU 84 lone 4 83 28 18 1.9-5.3 3169/2.3=12, 3169/3117=7 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 5.4-8.1 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 5.8-7.1 HB3 LEU 65 - QB LEU 84 far 0 100 0 - 6.1-9.3 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 7.5-11.1 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 7.8-10.7 Violated in 20 structures by 1.76 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 0 out of 9 assignments used, quality = 0.00: HB2 MET 83 - QB LEU 384 poor 10 76 28 47 2.2-5.5 3004/2.3=10, 2.9/3005=10, 2977=8, 2970/2938=8...(9) HB2 MET 83 - QB LEU 84 far 8 76 10 - 3.8-6.1 HB VAL 77 - QB LEU 384 far 0 99 0 - 4.6-9.8 HG3 GLU 81 - QB LEU 84 far 0 76 0 - 5.3-7.7 HB VAL 77 - QB LEU 84 far 0 99 0 - 6.0-9.0 HG3 GLU 113 - QB LEU 384 far 0 65 0 - 6.8-14.0 HG3 GLU 41 - QB LEU 84 far 0 100 0 - 8.2-14.2 HG3 GLU 81 - QB LEU 384 far 0 76 0 - 8.5-11.4 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 9.8-15.5 Violated in 20 structures by 0.98 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 5.20 A increased from 4.16 A): 2 out of 6 assignments used, quality = 0.78: HB2 LEU 87 + QB LEU 84 OK 73 81 90 100 2.4-4.5 3.1/3117=63, 3.1/3114=58, 4.2/3015=52, 4.0/3011=50...(20) HB2 LEU 87 + QB LEU 384 OK 20 81 28 92 3.8-6.2 7.1/2998=36, 3.1/3114=29, 3.1/3117=29, ~3124=19...(17) HB VAL 88 - QB LEU 84 far 2 71 3 - 5.2-8.1 HB VAL 88 - QB LEU 384 far 0 71 0 - 6.7-9.6 HG2 GLU 67 - QB LEU 384 far 0 68 0 - 7.2-12.2 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.8-10.2 Violated in 4 structures by 0.06 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.82: HG2 MET 83 + QD1 LEU 84 OK 82 100 83 99 1.5-3.4 3.3/1636=74, 2.9/2962=45, 2983/1080=39, 1068/1074=37...(12) HG2 MET 83 - QD1 LEU 384 far 2 100 3 - 3.8-5.6 HB2 CYS 69 - QD1 LEU 84 far 0 97 0 - 4.4-7.0 HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 6.1-8.9 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 7.6-10.5 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 8.2-10.7 Violated in 0 structures by 0.00 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 84 far 0 57 0 - 5.2-8.0 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 6.2-9.9 HG2 GLU 67 + QD1 LEU 384 far 0 89 0 - 7.7-13.6 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 8.0-10.7 Violated in 20 structures by 2.90 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 4.25 A increased from 3.40 A): 2 out of 8 assignments used, quality = 0.81: HB2 MET 83 + QD1 LEU 84 OK 76 85 90 100 1.6-4.2 2.9/3002=70, 4.2/1636=68, 1.8/2962=68, 1078/1080=60...(14) HB VAL 77 + QD1 LEU 84 OK 22 97 30 74 3.5-7.1 2775/1636=69, 7.3/1008=17 HB2 MET 83 - QD1 LEU 384 poor 18 85 25 84 1.7-5.6 3000/2.3=73, 2970/3067=10, 2968=9, 2969/2997=9...(9) HB VAL 77 - QD1 LEU 384 far 5 97 5 - 3.5-7.1 HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 5.2-7.9 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 7.2-11.5 HG3 GLU 41 - QD1 LEU 84 far 0 99 0 - 7.8-12.5 HG3 GLU 113 - QD1 LEU 384 far 0 76 0 - 8.7-15.2 Violated in 0 structures by 0.00 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 3 out of 4 assignments used, quality = 0.85: HG2 MET 83 + QB LEU 84 OK 72 87 83 100 2.8-4.5 3002/2.3=84, 4.9/1079=72, ~1636=63, ~2980=56...(24) HG2 MET 83 + QB LEU 384 OK 29 87 35 94 2.5-6.3 2.9/3000=86, 2961/3114=17, 2949/2938=11, ~2954=9...(10) HB2 CYS 69 + QB LEU 84 OK 28 73 48 80 3.6-6.4 4.7/8249=59, 6.0/1195=15, 2563/3117=13, ~2560=13...(8) HB2 CYS 69 - QB LEU 384 far 0 73 0 - 5.7-8.8 Violated in 0 structures by 0.00 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 1 out of 6 assignments used, quality = 0.24: HD2 PRO 75 + QD1 LEU 84 OK 24 100 25 97 2.8-4.3 1.8/2680=49, 2.9/2697=48, 3.6/3007=42, 2683=42...(11) HB3 SER 79 - QD1 LEU 84 far 5 99 5 - 3.6-6.6 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 4.2-5.9 HD2 PRO 75 - QD1 LEU 384 far 0 100 0 - 5.3-8.3 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 6.6-10.5 HA GLN 71 - QD1 LEU 384 far 0 68 0 - 7.2-10.4 Violated in 18 structures by 1.01 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.25: HA PRO 75 + QD1 LEU 84 OK 25 99 25 100 1.8-5.7 2695=66, 2.2/2697=66, 1643/1636=60, 3.6/3006=56...(11) HA PRO 75 - QD1 LEU 384 far 0 99 0 - 4.4-10.0 Violated in 10 structures by 0.71 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 GLU 67 + QB LEU 384 far 0 93 0 - 4.6-9.0 HA LEU 86 + QB LEU 384 far 0 99 0 - 4.7-7.1 HA GLU 67 + QB LEU 84 far 0 93 0 - 5.2-8.3 HA LEU 86 + QB LEU 84 far 0 99 0 - 6.0-6.5 HA GLU 76 + QB LEU 84 far 0 100 0 - 7.6-10.4 HA GLU 76 + QB LEU 384 far 0 100 0 - 8.5-13.4 Violated in 20 structures by 1.42 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.60 A increased from 3.87 A): 2 out of 6 assignments used, quality = 0.92: H LEU 86 + QB LEU 84 OK 87 99 88 100 3.8-4.4 383/2.5=74, 358/3012=71, 361/1079=64, 3023/2.3=52...(19) H LEU 86 + QB LEU 384 OK 40 99 45 90 3.4-4.9 3077/2998=69, 1101/2938=15, 363/3011=15, 1100/2939=13...(11) HD1 TRP 72 - QB LEU 84 far 0 85 0 - 7.1-9.5 HZ PHE 47 - QB LEU 84 far 0 90 0 - 7.2-10.5 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 8.3-11.1 HZ PHE 47 - QB LEU 384 far 0 90 0 - 8.6-11.4 Violated in 5 structures by 0.07 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.61 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.94: H LEU 87 + QB LEU 84 OK 92 97 95 100 3.4-4.6 3017/2.5=72, 357/3012=57, 1104/3117=50, 364/3015=45...(15) H LEU 87 + QB LEU 384 OK 31 97 35 91 2.5-5.0 1105/2998=60, 1104/3117=23, 363/3009=18, 4.7/3114=18...(11) Violated in 4 structures by 0.05 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.97: H GLU 85 + QB LEU 84 OK 97 100 98 100 2.3-3.7 1087=93, 354/1079=65, 3024/2.3=46, 3021/2.5=34...(12) H GLN 82 - QB LEU 84 far 0 73 0 - 4.7-6.9 H GLU 85 - QB LEU 384 far 0 100 0 - 4.8-6.0 H GLN 82 - QB LEU 384 far 0 73 0 - 6.9-9.3 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 7.2-8.8 HE21 GLN 71 - QB LEU 384 far 0 97 0 - 8.1-12.3 H ALA 42 - QB LEU 84 far 0 100 0 - 10.0-14.4 Violated in 2 structures by 0.01 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 2.2-3.0 3.1=100 H LEU 84 - QB LEU 384 far 5 100 5 - 3.0-5.6 H ARG 78 - QB LEU 384 far 0 68 0 - 6.1-10.5 H ARG 78 - QB LEU 84 far 0 68 0 - 6.4-8.2 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 4.2-5.1 353/1079=95, 1074/2.3=80, 356/3012=69, 6.2=60...(10) H MET 83 - QB LEU 384 far 5 90 5 - 4.6-7.1 Violated in 0 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.74: H VAL 88 + QB LEU 84 OK 74 93 80 99 3.7-5.8 3020/2.5=74, 364/3011=57, 5.0/3117=50, 4.2/3001=48...(9) H VAL 88 - QB LEU 384 far 7 93 8 - 5.2-7.5 Violated in 4 structures by 0.04 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 2.9-3.4 383=86, 358/3.6=84, 361/3.0=70, 363/3017=62...(20) H LEU 86 - HA LEU 384 far 0 93 0 - 5.5-7.3 HZ PHE 47 - HA LEU 84 far 0 73 0 - 7.9-10.8 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.4-10.6 HZ PHE 47 - HA LEU 384 far 0 73 0 - 9.0-11.5 HD1 TRP 72 - HA LEU 384 far 0 65 0 - 9.5-12.5 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 2.4-3.5 1104/3123=52, 357/3.6=49, 3011/2.5=46, 363/383=45...(15) H LEU 87 - HA LEU 384 far 0 85 0 - 4.7-7.1 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 6 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 2.8-3.5 3.6=100 H GLU 85 - HA LEU 384 far 0 100 0 - 5.7-7.6 H GLN 82 - HA LEU 84 far 0 73 0 - 6.5-7.7 H GLN 82 - HA LEU 384 far 0 73 0 - 8.3-11.0 H ALA 42 - HA LEU 84 far 0 100 0 - 9.1-14.1 H ALA 43 - HA LEU 84 far 0 92 0 - 9.7-13.5 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 2.6-2.9 3.0=100 H LEU 84 - HA LEU 384 far 0 100 0 - 5.5-6.9 H ARG 78 - HA LEU 84 far 0 68 0 - 6.8-9.7 H ARG 78 - HA LEU 384 far 0 68 0 - 9.4-12.9 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 4.3-5.7 3015/2.5=74, 364/3017=70, 5.0/3123=63, 3102/3128=61...(9) H VAL 88 - HA LEU 384 far 0 93 0 - 5.8-8.4 Violated in 5 structures by 0.02 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 = 0.85: H GLU 85 + HG LEU 84 OK 85 97 88 100 2.7-4.9 1087/2.5=94, 3024/2.1=88, 354/3022=85, 5.5=82...(7) H GLU 85 - HG LEU 384 far 5 97 5 - 5.1-8.0 HE21 GLN 71 - HG LEU 84 far 0 85 0 - 6.1-10.5 HE21 GLN 71 - HG LEU 384 far 0 85 0 - 9.8-16.3 Violated in 5 structures by 0.10 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 = 0.92: H LEU 84 + HG LEU 84 OK 92 100 93 100 1.5-3.7 1079/2.5=80, 3025/2.1=79, 5.3=37, ~816=35...(15) H LEU 84 - HG LEU 384 far 7 100 8 - 3.0-7.0 H ARG 78 - HG LEU 84 far 0 68 0 - 5.8-8.5 H ARG 78 - HG LEU 384 far 0 68 0 - 6.2-10.9 Violated in 5 structures by 0.05 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.50 A increased from 4.57 A): 1 out of 6 assignments used, quality = 0.75: H LEU 86 + QD1 LEU 84 OK 75 93 80 100 4.7-5.7 358/3024=76, 361/1080=75, 3016/816=74, 3009/2.3=60...(11) H LEU 86 - QD1 LEU 384 far 9 93 10 - 5.1-7.2 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 7.0-8.9 HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 7.5-9.1 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 8.6-10.6 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 8.7-11.6 Violated in 2 structures by 0.02 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.58 A increased from 4.08 A): 1 out of 6 assignments used, quality = 0.93: H GLU 85 + QD1 LEU 84 OK 93 97 95 100 3.4-4.7 1087/2.3=88, 354/1080=80, 3.6/816=77, 5.2=68...(15) H GLU 85 - QD1 LEU 384 far 0 97 0 - 5.4-7.5 HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 5.9-8.7 HE21 GLN 71 - QD1 LEU 384 far 0 85 0 - 7.7-12.4 H ALA 42 - QD1 LEU 84 far 0 99 0 - 9.0-12.4 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.0-11.8 Violated in 2 structures by 0.01 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + QD1 LEU 84 OK 97 100 98 100 1.6-2.9 1080=100, 1079/2.3=71, 3022/2.1=54, 3.0/816=53...(18) H ARG 78 - QD1 LEU 84 far 3 68 5 - 3.3-5.3 H LEU 84 - QD1 LEU 384 far 0 100 0 - 3.6-6.5 H ARG 78 - QD1 LEU 384 far 0 68 0 - 5.7-8.5 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 1 out of 4 assignments used, quality = 0.58: H ARG 74 + QD1 LEU 84 OK 58 63 93 99 1.7-3.1 4.6/8321=50, 4.8/3006=46, 4.8/2680=39, 314/2996=35...(15) H GLN 71 - QD1 LEU 84 far 5 93 5 - 4.1-5.6 H GLN 71 - QD1 LEU 384 far 0 93 0 - 5.8-9.5 H ARG 74 - QD1 LEU 384 far 0 63 0 - 5.9-7.2 Violated in 3 structures by 0.04 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 6 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 84 far 0 87 0 - 6.4-9.3 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 6.4-9.2 HE ARG 44 + QD1 LEU 384 far 0 71 0 - 7.1-10.0 H ARG 66 + QD1 LEU 384 far 0 87 0 - 7.9-10.2 H LEU 65 + QD1 LEU 84 far 0 60 0 - 9.0-11.8 H LEU 65 + QD1 LEU 384 far 0 60 0 - 9.9-11.9 Violated in 20 structures by 1.87 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 - 5.2-7.9 QD1 LEU 84 + HG3 GLU 381 far 0 96 0 - 7.2-11.5 QD1 LEU 87 + HG3 GLU 381 far 0 96 0 - 7.3-9.9 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 7.6-10.0 QD2 LEU 89 + HG3 GLU 381 far 0 93 0 - 7.9-16.6 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 8.3-13.4 QD1 LEU 65 + HG3 GLU 81 far 0 100 0 - 9.7-16.2 Violated in 20 structures by 2.33 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 16 assignments used, quality = 0.00: QD2 LEU 89 + HG2 GLU 385 far 0 56 0 - 4.8-12.0 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 4.9-7.2 QD1 LEU 87 + HG2 GLU 85 far 0 58 0 - 4.9-6.7 QD1 LEU 84 + HG2 GLU 85 far 0 58 0 - 5.2-7.0 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 5.4-9.4 QD1 LEU 84 + HG2 GLU 385 far 0 58 0 - 5.9-9.1 QD1 LEU 87 + HG2 GLU 385 far 0 58 0 - 6.1-8.9 QD1 LEU 84 + HG2 GLU 381 far 0 96 0 - 6.8-11.5 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 7.6-10.0 QD1 LEU 87 + HG2 GLU 381 far 0 96 0 - 7.7-10.1 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 8.3-13.2 QD2 LEU 89 + HG2 GLU 381 far 0 93 0 - 8.6-16.6 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 9.0-13.8 QD1 LEU 65 + HG2 GLU 385 far 0 65 0 - 9.9-14.8 Violated in 20 structures by 0.49 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.54 A increased from 4.03 A): 1 out of 8 assignments used, quality = 0.54: QD2 LEU 86 + HG3 GLU 85 OK 54 68 83 97 1.9-4.9 2.1/3057=74, 3031/1.8=49, 6.6/1389=30, 1098/5.8=28...(8) QD2 LEU 86 - HG3 GLU 385 far 7 68 10 - 3.9-5.8 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 5.1-11.2 QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 5.3-8.5 QG1 VAL 77 - HG3 GLU 85 far 0 95 0 - 7.0-11.3 QG1 VAL 77 - HG3 GLU 385 far 0 95 0 - 9.1-13.3 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 9.9-14.3 Violated in 1 structures by 0.02 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 5.44 A increased from 4.35 A): 1 out of 13 assignments used, quality = 0.63: QD2 LEU 86 + HG2 GLU 85 OK 63 68 93 100 2.4-5.5 3030/1.8=97, ~3057=73, 1098/5.8=42, 7.9=32...(7) QD2 LEU 86 - HG2 GLU 385 poor 9 68 38 37 3.8-6.2 2998/6.6=27, 1090/1085=12 QD2 LEU 86 - HG2 GLU 381 far 6 37 15 - 4.0-8.9 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 6.1-10.0 QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 6.3-9.2 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 6.5-12.2 QG1 VAL 77 - HG2 GLU 381 far 0 57 0 - 6.7-12.5 QG1 VAL 77 - HG2 GLU 85 far 0 95 0 - 6.9-10.7 QG1 VAL 77 - HG2 GLU 81 far 0 57 0 - 7.6-11.0 QG1 VAL 77 - HG2 GLU 385 far 0 95 0 - 8.0-13.0 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 9.3-11.9 Violated in 4 structures by 0.06 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 88 + HA GLU 85 far 5 90 5 - 3.7-6.4 QG1 VAL 88 + HA GLU 385 far 0 90 0 - 4.7-9.8 QG1 VAL 77 + HA GLU 85 far 0 83 0 - 7.7-10.5 QG1 VAL 77 + HA GLU 385 far 0 83 0 - 8.1-12.0 QD1 LEU 93 + HA GLU 85 far 0 96 0 - 8.6-13.4 QD1 LEU 93 + HA GLU 385 far 0 96 0 - 9.1-13.3 Violated in 20 structures by 1.77 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 0 out of 10 assignments used, quality = 0.00: QG1 VAL 88 + QB GLU 85 far 5 90 5 - 4.1-7.3 QG1 VAL 88 + QB GLU 385 far 0 90 0 - 4.7-10.3 QG1 VAL 77 + QB GLU 85 far 0 83 0 - 7.1-10.1 QG1 VAL 77 + QB GLU 385 far 0 83 0 - 7.2-11.1 QD1 LEU 93 + QB GLU 85 far 0 96 0 - 8.4-13.0 QD2 LEU 118 + QB GLU 385 far 0 99 0 - 8.8-17.0 QD1 LEU 93 + QB GLU 385 far 0 96 0 - 8.8-13.1 QD1 LEU 118 + QB GLU 385 far 0 98 0 - 9.3-15.8 Violated in 20 structures by 1.22 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.50 A increased from 4.82 A): 1 out of 7 assignments used, quality = 0.27: HB2 SER 79 + HG2 GLU 81 OK 27 52 83 63 2.0-5.6 342/5.0=37, 344/4.9=31, 331/7.3=15 HA SER 79 - HG2 GLU 81 poor 16 52 30 - 4.5-7.4 HB2 SER 79 - HG2 GLU 85 far 7 89 8 - 5.0-7.4 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 6.3-18.3 HA SER 79 - HG2 GLU 381 far 0 52 0 - 7.7-18.2 HA SER 79 - HG2 GLU 85 far 0 89 0 - 7.7-9.6 HB2 SER 79 - HG2 GLU 385 far 0 89 0 - 10.0-13.3 Violated in 1 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 - 5.8-9.1 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.4-10.5 HB2 SER 79 + HG3 GLU 385 far 0 89 0 - 9.1-14.0 HA GLU 41 + HG3 GLU 85 far 0 100 0 - 9.3-14.5 Violated in 20 structures by 2.01 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: H SER 111 + HG3 GLU 385 far 0 100 0 - 8.7-15.5 H SER 111 + HG3 GLU 85 far 0 100 0 - 9.9-15.0 Violated in 20 structures by 5.36 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 1.8-3.7 1085/1.8=73, 3.0/1389=63, 5.2=43, 358/5.8=24...(10) H GLN 82 - HG3 GLU 85 far 0 100 0 - 4.3-6.7 H GLU 85 - HG3 GLU 385 far 0 83 0 - 6.0-8.6 H GLN 82 - HG3 GLU 385 far 0 100 0 - 7.8-11.4 H GLU 114 - HG3 GLU 385 far 0 76 0 - 8.4-15.5 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 385 far 0 99 0 - 9.1-16.5 Violated in 20 structures by 7.48 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 94 96 100 98 2.2-3.3 1085=75, 3037/1.8=62, ~1389=32, ~325=32...(10) H GLN 82 + HG2 GLU 81 OK 53 60 93 96 1.8-3.4 1058/1.8=63, 1062/2.9=41, 5.0=37, 335/4.9=31...(10) H GLN 82 - HG2 GLU 85 far 2 97 3 - 3.2-5.9 H GLU 85 - HG2 GLU 81 far 0 58 0 - 4.4-6.9 H GLU 85 - HG2 GLU 385 far 0 96 0 - 6.2-9.2 H GLN 82 - HG2 GLU 385 far 0 97 0 - 7.1-10.8 H GLU 85 - HG2 GLU 381 far 0 58 0 - 7.3-12.6 H GLN 82 - HG2 GLU 381 far 0 60 0 - 7.4-14.8 HE21 GLN 71 - HG2 GLU 81 far 0 65 0 - 8.7-14.7 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 385 far 0 99 0 - 6.9-13.4 H SER 111 + QB GLU 85 far 0 99 0 - 8.4-11.9 Violated in 20 structures by 4.18 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.1-2.7 3.3=100 H GLN 82 - QB GLU 85 poor 20 100 20 - 3.5-5.2 H GLU 85 - QB GLU 385 far 0 65 0 - 4.8-9.6 H GLU 114 - QB GLU 385 far 0 90 0 - 6.3-15.0 H GLN 82 - QB GLU 385 far 0 100 0 - 6.7-11.7 H GLU 114 - QB GLU 85 far 0 90 0 - 9.7-13.3 HE21 GLN 71 - QB GLU 85 far 0 87 0 - 9.8-13.3 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 4 assignments used, quality = 0.00: H GLU 113 + QB GLU 385 far 5 100 5 - 4.6-13.3 H GLU 113 + QB GLU 85 far 0 100 0 - 8.0-12.4 H GLY 110 + QB GLU 385 far 0 99 0 - 8.7-14.3 H GLY 110 + QB GLU 85 far 0 99 0 - 8.9-13.1 Violated in 18 structures by 1.89 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 2.6-2.8 3.0=100 H GLU 85 - HA GLU 385 far 0 83 0 - 4.6-9.8 H GLN 82 - HA GLU 85 far 0 100 0 - 5.3-7.0 H GLU 114 - HA GLU 385 far 0 76 0 - 7.6-15.9 H GLN 82 - HA GLU 385 far 0 100 0 - 7.9-13.7 HE21 GLN 71 - HA GLU 85 far 0 97 0 - 9.3-13.1 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 10 100 10 - 3.9-5.6 H VAL 88 + HA GLU 385 far 0 100 0 - 5.9-8.3 Violated in 19 structures by 0.98 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.4-2.8 2.9=100 HB3 LEU 89 - HA LEU 386 poor 9 100 25 37 2.2-8.0 1886=20, 1131/3088=13, 1.8/1888=6, 3170/3.0=3 HB3 LEU 89 - HA LEU 86 far 7 100 8 - 2.6-6.3 HB3 LEU 86 - HA LEU 386 far 0 99 0 - 4.7-9.5 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 5.9-12.5 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 6.5-11.2 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 7.7-11.8 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 8.2-11.3 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 - 4.5-8.8 Violated in 0 structures by 0.00 A. Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 1 out of 10 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 386 far 6 83 8 - 2.6-8.3 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 4.1-8.2 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 4.2-8.0 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 4.4-11.8 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 6.2-11.9 QG2 VAL 77 - HB3 LEU 386 far 0 100 0 - 7.4-13.5 QG1 VAL 77 - HB3 LEU 386 far 0 90 0 - 7.9-12.7 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 13 assignments used, quality = 0.26: QD1 LEU 87 + QD2 LEU 86 OK 26 99 60 44 1.3-2.9 1104/1105=16, 8271/8187=10, 3123/8.8=9, 2.1/3050=8...(7) QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 2.8-6.0 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 3.2-5.3 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.7-4.8 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 3.9-7.6 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.4-8.0 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 5.4-10.6 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 5.5-10.7 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 6.1-11.1 QD2 LEU 45 - QD2 LEU 386 far 0 90 0 - 7.0-13.8 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.8-15.2 Violated in 3 structures by 0.05 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 23 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 OK 22 100 28 80 1.7-4.2 2.1/3049=67, 3100/1105=21, 3099/3077=13, 3132/8187=5...(6) HG2 ARG 123 - QD2 LEU 122 poor 18 72 25 - 1.9-7.5 HG LEU 87 - QD2 LEU 386 far 10 100 10 - 2.0-6.4 HG2 ARG 103 - QD2 LEU 122 far 4 54 8 - 2.3-5.4 HB ILE 100 - QD2 LEU 122 far 4 77 5 - 2.0-6.7 HG LEU 84 - QD2 LEU 386 far 2 99 3 - 2.2-6.2 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 3.1-9.8 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 3.9-6.5 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 4.1-8.8 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 5.7-8.7 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 5.8-7.9 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 6.1-12.6 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 6.4-12.4 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.7-10.0 HB3 GLU 41 - QD2 LEU 386 far 0 92 0 - 7.1-14.2 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 7.1-9.6 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 7.3-12.0 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 7.5-11.4 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 8.0-19.8 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 8.3-15.5 HG2 ARG 103 - QD2 LEU 422 far 0 54 0 - 8.9-18.6 QB ARG 48 - QD2 LEU 386 far 0 63 0 - 9.8-14.2 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 14 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 386 far 5 99 5 - 2.3-7.1 ?HB3 LEU 73 - QD2 LEU 86 far 4 84 5 - 3.3-6.7 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 4.2-8.0 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.3-7.4 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.1-11.4 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 6.5-11.5 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 7.7-14.2 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 7.8-15.8 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 8.8-14.4 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.9-12.7 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 9.2-19.6 HB3 LEU 93 - QD2 LEU 386 far 0 60 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 0 out of 15 assignments used, quality = 0.00: HB2 LEU 87 + QD2 LEU 86 far 10 78 13 - 2.8-4.7 HB VAL 88 + QD2 LEU 386 far 9 87 10 - 3.1-9.7 HB2 LEU 87 + QD2 LEU 386 far 6 78 8 - 2.8-7.2 QG GLU 125 + QD2 LEU 122 far 2 78 3 - 3.3-8.3 HG2 GLU 41 + QD2 LEU 86 far 0 97 0 - 3.9-10.3 QB GLN 107 + QD2 LEU 122 far 0 76 0 - 4.0-10.1 HB VAL 88 + QD2 LEU 86 far 0 87 0 - 5.7-7.5 HB2 PRO 126 + QD2 LEU 122 far 0 76 0 - 5.8-11.8 HG2 PRO 97 + QD2 LEU 122 far 0 56 0 - 6.4-11.2 HG3 GLU 76 + QD2 LEU 86 far 0 81 0 - 7.7-13.7 HB2 PRO 126 + QD2 LEU 422 far 0 76 0 - 8.4-24.8 HG2 GLU 41 + QD2 LEU 386 far 0 97 0 - 8.6-15.9 HG2 PRO 97 + QD2 LEU 422 far 0 56 0 - 8.7-15.6 QG GLU 125 + QD2 LEU 422 far 0 78 0 - 9.6-20.5 HG3 GLU 76 + QD2 LEU 386 far 0 81 0 - 9.9-14.4 Violated in 6 structures by 0.06 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 11 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 89 - QD1 LEU 386 far 0 99 0 - 3.9-8.2 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 4.5-8.8 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.5-9.0 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 6.5-10.1 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 7.2-10.5 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 8.1-12.7 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 9.0-11.6 HB3 LEU 93 - QD1 LEU 86 far 0 60 0 - 9.6-13.9 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 87 - QD1 LEU 86 poor 20 100 20 - 1.9-5.7 HG LEU 84 - QD1 LEU 386 far 17 99 18 - 1.7-5.2 HG LEU 87 - QD1 LEU 386 far 15 100 15 - 1.6-6.4 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 4.0-8.2 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 4.5-6.7 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 5.2-9.2 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 5.3-8.7 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 5.9-12.9 HB3 GLU 41 - QD1 LEU 386 far 0 92 0 - 6.4-14.4 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 6.9-9.9 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 7.1-10.4 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.2-10.3 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.4-12.1 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 3.25 A increased from 2.89 A): 2 out of 20 assignments used, quality = 0.99: HB2 LEU 86 + QD1 LEU 86 OK 99 99 100 100 2.2-3.2 3.1=100 QB LEU 84 + QD1 LEU 386 OK 23 90 45 56 1.4-3.5 2998/2.1=48, 3009/1099=7, 3011/5.1=4, 321/2.1=4 QB LEU 84 - QD1 LEU 86 far 2 90 3 - 3.3-5.4 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 4.0-8.2 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 4.0-10.4 QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.4-6.4 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 4.7-9.2 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 5.4-8.6 QE MET 83 - QD1 LEU 386 far 0 100 0 - 5.9-8.2 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 6.0-10.4 HB3 GLU 41 - QD1 LEU 386 far 0 73 0 - 6.4-14.4 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 6.6-10.9 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 6.9-9.9 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 7.1-10.4 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.4-12.1 HG2 ARG 78 - QD1 LEU 386 far 0 100 0 - 8.4-13.2 HB2 LEU 45 - QD1 LEU 386 far 0 90 0 - 9.0-15.9 HB2 LEU 62 - QD1 LEU 86 far 0 85 0 - 9.0-13.2 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 0 out of 8 assignments used, quality = 0.00: HG3 MET 83 + QD1 LEU 86 poor 20 99 20 - 3.1-5.3 QG GLU 90 + QD1 LEU 86 poor 18 89 20 - 2.8-7.4 HG3 MET 83 + QD1 LEU 386 far 0 99 0 - 5.0-7.4 QG GLU 90 + QD1 LEU 386 far 0 89 0 - 5.2-8.2 QB GLN 71 + QD1 LEU 86 far 0 90 0 - 8.0-11.2 HB2 LEU 68 + QD1 LEU 86 far 0 99 0 - 8.5-12.9 QB GLN 71 + QD1 LEU 386 far 0 90 0 - 8.8-11.8 HB2 LEU 68 + QD1 LEU 386 far 0 99 0 - 9.0-12.0 Violated in 17 structures by 0.41 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.54 A increased from 4.04 A): 1 out of 12 assignments used, quality = 0.87: HG3 GLU 85 + QD1 LEU 86 OK 87 100 90 96 1.9-4.2 3030/2.1=75, 5.8/3080=40, ~3031=37, 1389/6.6=30...(7) HG3 GLU 85 - QD1 LEU 386 far 2 100 3 - 3.9-7.1 HB2 LEU 89 - QD1 LEU 386 far 2 99 3 - 4.6-8.8 HG2 PRO 40 - QD1 LEU 86 lone 0 98 23 1 2.0-9.4 HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 5.1-7.6 HG2 PRO 40 - QD1 LEU 386 far 0 98 0 - 7.7-14.8 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 8.2-13.8 HG3 GLU 114 - QD1 LEU 386 far 0 96 0 - 8.6-13.7 HB2 PRO 38 - QD1 LEU 86 far 0 98 0 - 8.7-15.5 HG3 GLU 67 - QD1 LEU 86 far 0 100 0 - 9.0-12.9 HG3 GLU 76 - QD1 LEU 386 far 0 68 0 - 9.4-15.8 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 9.6-13.6 Violated in 7 structures by 0.09 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 = 0.54: HG2 MET 83 + QD1 LEU 86 OK 54 73 78 96 3.8-5.6 3.8/3062=84, 2949/3068=43, 2961/6.9=29, 2982/7.3=14...(7) HB2 CYS 69 - QD1 LEU 386 far 13 87 15 - 4.7-9.1 HB2 CYS 69 - QD1 LEU 86 far 9 87 10 - 4.4-8.8 HG2 MET 83 - QD1 LEU 386 lone 3 73 35 10 4.5-6.9 6.8/3055=9 HD3 ARG 44 - QD1 LEU 386 far 0 97 0 - 6.1-12.4 HB3 ASP 37 - QD1 LEU 86 far 0 83 0 - 7.8-17.1 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 8.6-11.0 Violated in 10 structures by 0.13 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 - 3.3-9.4 HD3 ARG 78 + QD1 LEU 86 far 4 83 5 - 2.8-9.9 QB PRO 40 + QD1 LEU 386 far 0 90 0 - 7.5-13.1 HB3 TRP 72 + QD1 LEU 86 far 0 97 0 - 7.5-9.7 HA ARG 44 + QD1 LEU 386 far 0 85 0 - 7.9-14.3 HD3 ARG 78 + QD1 LEU 386 far 0 83 0 - 8.1-13.2 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 8.6-11.3 HB3 TRP 72 + QD1 LEU 386 far 0 97 0 - 9.3-13.2 Violated in 16 structures by 1.14 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: HD2 ARG 78 + QD1 LEU 86 far 5 68 8 - 3.5-9.9 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 4.6-8.7 HD2 ARG 66 + QD1 LEU 386 far 0 100 0 - 4.7-8.7 HA CYS 69 + QD1 LEU 86 far 0 65 0 - 5.0-9.3 HE2 LYS 80 + QD1 LEU 386 far 0 99 0 - 5.8-10.4 HA CYS 69 + QD1 LEU 386 far 0 65 0 - 6.3-10.4 HB2 PHE 92 + QD1 LEU 386 far 0 95 0 - 8.2-11.6 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 8.3-12.0 HD2 ARG 78 + QD1 LEU 386 far 0 68 0 - 8.3-13.4 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 9.4-11.4 Violated in 17 structures by 1.01 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: HA LEU 73 + QD1 LEU 86 far 0 100 0 - 4.3-7.0 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 5.0-10.1 HD2 ARG 70 + QD1 LEU 386 far 0 100 0 - 6.3-10.2 HA LEU 73 + QD1 LEU 386 far 0 100 0 - 7.6-11.1 QD ARG 46 + QD1 LEU 86 far 0 73 0 - 8.5-12.7 Violated in 20 structures by 1.81 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.89 A increased from 3.66 A): 1 out of 3 assignments used, quality = 0.71: HA MET 83 + QD1 LEU 86 OK 71 90 85 92 2.1-4.8 2975/2.1=59, 1784/3068=57, 382/3080=35, 3.8/3058=28 HD3 PRO 40 - QD1 LEU 86 far 2 85 3 - 3.1-11.8 HA MET 83 - QD1 LEU 386 far 0 90 0 - 5.5-7.6 Violated in 2 structures by 0.09 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 15 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 far 5 90 5 - 2.6-5.8 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 5.8-7.1 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 6.3-10.3 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 6.4-12.2 QE MET 83 - HB3 LEU 86 far 0 100 0 - 6.4-8.9 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 7.4-12.7 HB3 GLU 41 - HB3 LEU 386 far 0 73 0 - 8.3-17.4 QE MET 83 - HB3 LEU 386 far 0 100 0 - 8.4-10.8 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 8.6-14.2 HB2 LEU 62 - HB3 LEU 86 far 0 85 0 - 9.2-15.5 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 9.2-11.9 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 9.5-14.7 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 12 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 2 97 3 - 3.2-8.5 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.2-7.7 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 4.7-9.3 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 4.8-8.7 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 5.8-10.6 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 6.4-12.2 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 6.5-10.0 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 7.0-9.6 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 7.3-14.1 HB3 GLU 41 - HB3 LEU 386 far 0 76 0 - 8.3-17.4 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 9.5-15.0 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HB3 LEU 86 far 0 83 0 - 4.4-6.7 QD2 LEU 73 + HB3 LEU 386 far 0 83 0 - 5.2-8.7 Violated in 20 structures by 0.95 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 1 out of 2 assignments used, quality = 0.27: QD2 LEU 73 + HG LEU 86 OK 27 100 28 99 3.3-5.9 3068/2.1=98, 1101/3075=42, 1102/3076=40, 3133/7.9=14...(7) QD2 LEU 73 - HG LEU 386 far 2 100 3 - 4.0-7.6 Violated in 11 structures by 0.54 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 1.4-3.2 2.1/2997=55, 2937/1636=37, 1932=32, 2938/2.3=32...(33) QD2 LEU 73 + QD1 LEU 384 OK 38 100 50 76 1.7-3.2 2.1/2997=21, 1932=16, 2938/2.3=16, ~2993=15...(18) 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 = 0.23: QD2 LEU 73 + QD1 LEU 86 OK 23 100 33 71 2.1-4.5 3066/2.1=30, 1784/3062=26, 1101/3080=19, 1102/5.0=16...(8) QD2 LEU 73 - QD1 LEU 386 far 0 100 0 - 3.2-6.9 Violated in 19 structures by 0.61 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 386 poor 14 60 23 - 1.6-8.0 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 4.4-8.6 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 6.3-10.3 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.2-13.1 HB3 LEU 45 - HB2 LEU 86 far 0 63 0 - 8.3-17.1 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 8.6-13.1 HB3 LEU 93 - HB2 LEU 386 far 0 99 0 - 9.6-16.3 HB3 LEU 93 - HB2 LEU 86 far 0 99 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.7 3.9=100 H LEU 86 - HB3 LEU 386 far 10 100 10 - 3.7-8.1 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 6.6-13.2 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 8.2-12.0 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 9.3-13.1 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 86 far 2 97 3 - 3.9-8.7 HZ2 TRP 72 + HB3 LEU 86 far 0 78 0 - 5.6-8.9 HZ2 TRP 72 + HB3 LEU 386 far 0 78 0 - 5.9-13.0 HH2 TRP 72 + HB3 LEU 386 far 0 97 0 - 5.9-11.8 QE PHE 47 + HB3 LEU 386 far 0 87 0 - 7.0-12.5 QE PHE 47 + HB3 LEU 86 far 0 87 0 - 8.1-11.6 H GLU 67 + HB3 LEU 386 far 0 100 0 - 9.3-12.9 H GLU 67 + HB3 LEU 86 far 0 100 0 - 9.8-14.0 Violated in 19 structures by 0.77 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.8-3.7 3.9=100 H LEU 86 - HB2 LEU 386 far 0 97 0 - 4.9-8.0 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 8.0-13.0 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 9.0-12.5 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 0 out of 6 assignments used, quality = 0.00: HH2 TRP 72 + HB2 LEU 86 far 0 85 0 - 5.2-9.3 HZ2 TRP 72 + HB2 LEU 86 far 0 93 0 - 6.5-8.9 HH2 TRP 72 + HB2 LEU 386 far 0 85 0 - 7.3-11.9 HZ2 TRP 72 + HB2 LEU 386 far 0 93 0 - 7.3-12.9 QE PHE 47 + HB2 LEU 386 far 0 97 0 - 8.3-12.6 QE PHE 47 + HB2 LEU 86 far 0 97 0 - 8.8-11.7 Violated in 19 structures by 1.22 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.18 A increased from 3.52 A): 1 out of 5 assignments used, quality = 0.95: H LEU 86 + HG LEU 86 OK 95 100 95 100 2.1-3.9 3077/2.1=84, 1099/2.1=82, 1096/3.0=71, 3.9/342=69...(17) H LEU 86 - HG LEU 386 lone 3 100 28 11 3.7-8.5 1097/7.3=5, 359/3076=4, 3009/321=2 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 6.9-11.9 HZ PHE 47 - HG LEU 386 far 0 95 0 - 7.0-13.7 HZ PHE 47 - HG LEU 86 far 0 95 0 - 7.7-12.8 Violated in 5 structures by 0.02 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.74 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.87: H LEU 87 + HG LEU 86 OK 87 100 88 100 3.0-4.5 1105/2.1=88, 4.6/342=71, 359/3075=68, 1108/3.0=67...(14) H LEU 87 - HG LEU 386 poor 7 100 30 25 3.2-8.7 3091/7.3=7, 3083/3.0=7, 3082/2.1=6, 3011/321=3...(6) H ARG 46 - HG LEU 86 far 0 63 0 - 9.6-17.0 Violated in 0 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + QD2 LEU 86 OK 97 100 98 100 1.2-2.7 1098=98, 1099/2.1=65, 3.0/827=56, 1096/3.1=53...(23) H LEU 86 - QD2 LEU 386 far 2 100 3 - 2.4-5.3 HD1 TRP 72 - QD2 LEU 86 far 0 90 0 - 5.2-9.9 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 6.3-10.2 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 6.5-11.0 HD1 TRP 72 - QD2 LEU 386 far 0 90 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 1 out of 12 assignments used, quality = 0.22: HZ2 TRP 72 + QD2 LEU 86 OK 22 93 30 78 2.4-6.5 193=59, 121/6.3=22, 3095/3049=21, 192/6.9=13 HH2 TRP 72 - QD2 LEU 86 poor 18 85 28 79 1.6-5.6 2.5/193=52, 205/3049=31, 120/6.3=21, 3090/6.9=13 H ARG 103 - QD2 LEU 122 far 3 54 5 - 3.9-6.7 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 4.2-8.0 H ILE 100 - QD2 LEU 122 far 0 63 0 - 4.3-8.1 HZ2 TRP 72 - QD2 LEU 386 far 0 93 0 - 5.0-9.6 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.7-9.7 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 6.6-10.4 H GLU 67 - QD2 LEU 386 far 0 98 0 - 7.1-10.4 H GLU 67 - QD2 LEU 86 far 0 98 0 - 7.3-11.8 H ILE 100 - QD2 LEU 422 far 0 63 0 - 7.4-17.1 H ARG 103 - QD2 LEU 422 far 0 54 0 - 8.6-18.6 Violated in 11 structures by 0.42 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 7 assignments used, quality = 0.00: H ARG 124 + QD2 LEU 122 far 2 78 3 - 3.4-5.8 H LEU 73 + QD2 LEU 86 far 0 97 0 - 4.6-8.7 H ARG 78 + QD2 LEU 86 far 0 73 0 - 5.8-9.8 H ARG 108 + QD2 LEU 122 far 0 68 0 - 6.0-13.2 H LEU 73 + QD2 LEU 386 far 0 97 0 - 7.4-10.6 H ARG 78 + QD2 LEU 386 far 0 73 0 - 7.6-11.0 H ARG 124 + QD2 LEU 422 far 0 78 0 - 9.7-18.5 Violated in 20 structures by 1.11 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + QD1 LEU 86 OK 97 100 98 100 1.2-3.6 1099=97, 3077/2.1=72, 1096/3.1=57, 3075/2.1=57...(23) H LEU 86 - QD1 LEU 386 far 5 100 5 - 2.3-6.3 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.9-10.7 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 6.1-9.2 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 6.7-10.5 HD1 TRP 72 - QD1 LEU 386 far 0 90 0 - 8.3-13.4 Violated in 7 structures by 0.03 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 0 out of 6 assignments used, quality = 0.00: HZ2 TRP 72 + QD1 LEU 86 far 10 98 10 - 4.3-6.4 HZ2 TRP 72 + QD1 LEU 386 far 2 98 3 - 4.2-10.0 QE PHE 47 + QD1 LEU 86 far 0 95 0 - 5.4-9.9 QE PHE 47 + QD1 LEU 386 far 0 95 0 - 6.6-9.7 H TRP 72 + QD1 LEU 86 far 0 97 0 - 7.1-9.7 H TRP 72 + QD1 LEU 386 far 0 97 0 - 8.0-11.4 Violated in 14 structures by 0.43 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 1.4-3.9 5.0=93, 1105/2.1=92, 359/3080=81, 1102/3068=74...(16) H LEU 87 - QD1 LEU 386 poor 9 100 28 33 1.8-6.9 3091/7.0=9, 3011/3055=8, 3083/3.1=7, 3076/2.1=6...(6) H ARG 46 - QD1 LEU 86 far 0 63 0 - 8.7-12.5 Violated in 0 structures by 0.00 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.3-4.2 4.6=91, 359/1096=69, 1105/3.1=68, 3076/3.0=54...(14) H LEU 87 - HB3 LEU 386 poor 10 100 28 37 2.7-9.3 369/1120=9, 1108=8, 357/1088=7, 3091/7.3=6...(8) Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.70 A increased from 4.18 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 3.5-4.6 4.6=100 H LEU 87 - HB2 LEU 386 far 10 100 10 - 4.1-8.3 Violated in 0 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 6 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 - 6.2-8.6 H ILE 100 - HA ARG 103 far 0 67 0 - 6.9-7.8 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.8-10.7 HZ2 TRP 72 - HA LEU 386 far 0 98 0 - 8.0-13.0 QE PHE 47 - HA LEU 386 far 0 95 0 - 8.1-11.9 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.9-2.9 3.0=100 H LEU 86 - HA LEU 386 far 0 100 0 - 6.2-9.1 HZ PHE 47 - HA LEU 86 far 0 95 0 - 7.9-10.8 HZ PHE 47 - HA LEU 386 far 0 95 0 - 7.9-12.4 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 9.9-13.4 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 0 out of 3 assignments used, quality = 0.00: H GLU 90 + HA LEU 86 poor 15 73 20 - 3.1-6.8 H GLU 90 + HA LEU 386 far 0 73 0 - 5.3-10.7 H ALA 117 + HA ARG 403 far 0 63 0 - 8.0-22.1 Violated in 16 structures by 0.77 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 1 out of 8 assignments used, quality = 0.22: H LEU 89 + HA LEU 86 OK 22 97 30 75 3.4-5.7 3.9/1888=35, 1131/1886=32, 365/6.9=25, 1138/7.5=14 H LEU 89 - HA LEU 386 poor 12 97 33 37 2.1-8.2 1131/1886=21, 3.9/1888=8, 3166/7.6=5, 3189/1888=5 H GLN 101 - HA ARG 103 far 0 47 0 - 6.4-7.0 H GLY 127 - HA ARG 403 far 0 34 0 - 7.5-31.2 H GLY 127 - HA ARG 103 far 0 34 0 - 8.4-19.5 H SER 79 - HA LEU 86 far 0 78 0 - 9.2-12.7 H ALA 116 - HA ARG 403 far 0 61 0 - 9.4-19.2 H ALA 116 - HA LEU 386 far 0 95 0 - 9.8-14.3 Violated in 19 structures by 1.66 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.45 A increased from 3.75 A): 3 out of 4 assignments used, quality = 0.82: HZ3 TRP 72 + QD2 LEU 87 OK 68 78 88 99 1.8-4.8 2.4/3090=74, ~3094=46, 4.3/192=39, ~203=33...(13) HE3 TRP 72 + QD2 LEU 87 OK 25 99 28 94 3.8-5.8 4.3/3090=51, 3094/2.1=44, 5.0/192=33, 211/3134=32...(9) HZ3 TRP 72 + QD2 LEU 387 OK 23 78 43 69 2.2-6.4 1925/8280=39, 218/3134=17, 2.4/3090=16, 215=12...(7) HE3 TRP 72 - QD2 LEU 387 far 5 99 5 - 4.3-6.9 Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 1 out of 6 assignments used, quality = 0.87: HH2 TRP 72 + QD2 LEU 87 OK 87 100 90 97 1.4-3.2 204=56, 2.5/192=34, 120/4.0=32, 203/2.1=30...(14) HH2 TRP 72 - QD2 LEU 387 poor 19 100 35 55 1.7-4.8 206/8280=16, 204=15, 207/3134=14, 2.4/3089=7...(8) H GLU 67 - QD2 LEU 387 far 2 99 3 - 3.1-5.9 QE PHE 47 - QD2 LEU 87 far 0 65 0 - 4.2-6.8 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 4.6-6.1 H GLU 67 - QD2 LEU 87 far 0 99 0 - 4.8-7.4 Violated in 4 structures by 0.10 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 4.27 A increased from 3.60 A): 2 out of 2 assignments used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 94 97 98 100 2.5-4.1 1104/2.1=86, 3100/2.1=80, 4.7=75, 1110/3.1=66...(17) H LEU 87 + QD2 LEU 387 OK 41 97 45 95 3.1-5.0 1927/8280=33, 2.9/847=28, 1106=27, 1110/354=22...(20) Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 0 out of 4 assignments used, quality = 0.00: H GLU 90 + QD2 LEU 87 far 0 100 0 - 5.4-7.9 H GLU 90 + QD2 LEU 387 far 0 100 0 - 6.3-8.5 H ALA 63 + QD2 LEU 387 far 0 93 0 - 8.2-10.9 H ALA 63 + QD2 LEU 87 far 0 93 0 - 9.5-12.0 Violated in 20 structures by 1.56 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 5.19 A increased from 4.37 A): 2 out of 2 assignments used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 93 97 95 100 2.0-4.4 5.0=100 H VAL 88 + QD2 LEU 387 OK 63 97 70 93 3.0-5.4 3.6/847=31, 4.2/354=29, 3102/3127=24, 364/3091=23...(15) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HE3 TRP 72 - QD1 LEU 87 poor 20 57 40 87 3.6-4.9 4.3/205=28, ~3089=26, 211/3133=22, ~215=19...(11) HE3 TRP 72 - QD1 LEU 387 far 0 57 0 - 6.4-7.8 Violated in 10 structures by 0.10 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 3 out of 8 assignments used, quality = 0.99: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 1.5-2.9 3090/2.1=74, 120/4.0=55, 203/2.1=51, 205=50...(19) HZ2 TRP 72 + QD1 LEU 87 OK 70 76 93 100 1.5-3.7 190/2.1=62, 193/3049=46, ~3090=45, 192/2.1=45...(16) HH2 TRP 72 + QD1 LEU 387 OK 23 97 28 87 3.0-6.6 ~8227=49, 207/8186=48, 3090/2.1=16, 3090/3109=15...(10) HZ2 TRP 72 - QD1 LEU 387 far 0 76 0 - 4.5-7.0 H GLU 67 - QD1 LEU 387 far 0 100 0 - 4.9-7.6 H GLU 67 - QD1 LEU 87 far 0 100 0 - 4.9-8.8 QE PHE 47 - QD1 LEU 87 far 0 85 0 - 5.1-7.4 QE PHE 47 - QD1 LEU 387 far 0 85 0 - 6.1-7.8 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.4-3.2 1104=99, 3100/2.1=69, 1105/3049=60, 2.9/348=58...(20) H LEU 87 - QD1 LEU 387 far 5 100 5 - 3.5-6.8 H ARG 46 - QD1 LEU 87 far 0 60 0 - 7.7-11.3 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.84: H LEU 84 + QD1 LEU 87 OK 84 89 95 100 2.8-4.4 3.0/3123=75, 3.1/3117=57, ~3128=44, ~3114=33...(18) H LEU 84 - QD1 LEU 387 poor 16 89 25 74 3.9-6.6 3.1/3117=26, 1082/8186=25, ~3124=18, 3.0/8273=17...(9) H ARG 78 - QD1 LEU 87 far 0 100 0 - 5.8-8.9 H ARG 78 - QD1 LEU 387 far 0 100 0 - 8.2-11.0 Violated in 2 structures by 0.02 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.92: H VAL 88 + QD1 LEU 87 OK 90 97 93 100 3.9-4.4 5.0=77, 364/1104=75, 1119/3.1=73, 3.6/348=69...(17) H VAL 88 + QD1 LEU 387 OK 21 97 30 73 3.0-6.2 3093/2.1=25, 1123=15, 371/348=14, 3015/3117=14...(12) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 5.42 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.85: H LEU 86 + HG LEU 87 OK 85 100 85 100 2.6-5.7 363/3100=89, 3103/3.0=68, 377/3.7=67, 383/3128=64...(16) H LEU 86 - HG LEU 387 far 10 100 10 - 5.0-8.4 HZ PHE 47 - HG LEU 87 far 0 92 0 - 6.1-9.4 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.2-10.1 HZ PHE 47 - HG LEU 387 far 0 92 0 - 7.6-9.8 HD1 TRP 72 - HG LEU 387 far 0 87 0 - 8.1-12.0 Violated in 4 structures by 0.12 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.85: H LEU 87 + HG LEU 87 OK 85 100 85 100 1.4-4.3 1104/2.1=77, 1110/3.0=58, 1109=49, 1106/2.1=44...(17) H LEU 87 - HG LEU 387 far 0 100 0 - 4.7-6.9 H ARG 46 - HG LEU 87 far 0 60 0 - 9.8-14.4 Violated in 4 structures by 0.06 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 = 0.80: H VAL 88 + HG LEU 87 OK 80 97 83 100 2.7-4.6 1119/3.0=84, 364/3100=80, 5.5=76, 3098/2.1=68...(15) H VAL 88 - HG LEU 387 poor 19 97 20 - 3.9-7.2 Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 5.50 A increased from 4.97 A): 1 out of 6 assignments used, quality = 0.80: H LEU 86 + HB3 LEU 87 OK 80 100 80 100 3.7-5.5 359/4.0=89, 377/3.0=76, 3099/3.0=71, 3105/1.8=64...(12) HZ PHE 47 - HB3 LEU 87 poor 18 92 20 - 3.6-7.9 H LEU 86 - HB3 LEU 387 far 17 100 18 - 4.5-8.9 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 6.2-9.8 HZ PHE 47 - HB3 LEU 387 far 0 92 0 - 6.2-10.2 HD1 TRP 72 - HB3 LEU 387 far 0 87 0 - 9.0-11.9 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 1.5-3.1 4.2=100 H VAL 88 - HB3 LEU 387 far 2 100 3 - 4.4-6.8 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 5.50 A increased from 4.79 A): 1 out of 6 assignments used, quality = 0.55: H LEU 86 + HB2 LEU 87 OK 55 96 58 100 4.1-5.9 363/1110=89, 3103/1.8=80, 377/3.0=73, 3099/3.0=70...(17) HZ PHE 47 - HB2 LEU 87 poor 14 78 30 62 4.5-7.2 3153/5.8=57, 370/4.2=10 H LEU 86 - HB2 LEU 387 far 2 96 3 - 5.4-9.9 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 5.9-9.0 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 6.8-8.7 HD1 TRP 72 - HB2 LEU 387 far 0 71 0 - 7.6-11.9 Violated in 13 structures by 0.20 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 2.3-3.6 4.0=100 H LEU 87 - HB2 LEU 387 far 5 97 5 - 3.6-8.4 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 = 0.97: H VAL 88 + HB2 LEU 87 OK 97 100 98 100 1.7-3.8 4.2=100 H VAL 88 - HB2 LEU 387 far 2 100 3 - 4.4-6.4 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 2.1-3.5 4.0=100 H LEU 87 - HB3 LEU 387 far 14 97 15 - 3.6-7.1 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 3 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 33 100 43 79 1.4-4.0 3115/8280=24, 3116=16, 2.1/3111=13, 3.1/354=9...(20) QD1 LEU 84 + QD2 LEU 87 OK 22 100 28 78 1.5-3.4 8312/8280=27, 2.3/3114=19, 3067/8222=16, 816/3124=13...(13) QD1 LEU 84 - QD2 LEU 387 far 0 100 0 - 3.0-4.6 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 4.7-8.0 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 5.3-7.9 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 5.9-8.4 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 5.9-8.8 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 6.9-10.9 QD2 LEU 45 - QD2 LEU 387 far 0 96 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.91 A increased from 3.13 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + QD2 LEU 387 OK 84 99 85 100 2.2-4.3 8280=100, 8278/2.1=81, ~8186=46, ~8271=41...(17) QD1 LEU 73 + QD2 LEU 87 OK 84 99 85 100 1.4-3.5 3115/2.1=79, 2.1/3134=50, ~3133=36, 3130/3.1=32...(24) ?HB3 LEU 73 - QD2 LEU 87 poor 14 39 83 43 2.8-4.7 206/3090=16, 195/192=10, 1777/3134=9, 217/3089=7...(6) HB3 ARG 44 - QD2 LEU 387 far 4 81 5 - 3.9-6.5 HB3 ARG 44 - QD2 LEU 87 far 2 81 3 - 3.8-7.0 ?HB3 LEU 73 - QD2 LEU 387 far 2 39 5 - 3.7-5.8 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 6.2-9.2 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.5-8.6 Violated in 0 structures by 0.00 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 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 40 100 50 80 1.1-3.8 3127=20, 2.1/3109=16, 3125/8280=14, 3.0/354=14...(18) HG LEU 86 - QD2 LEU 387 far 10 100 10 - 2.5-7.2 HG LEU 84 - QD2 LEU 87 far 7 92 8 - 3.1-4.7 HG LEU 86 - QD2 LEU 87 far 2 100 3 - 2.7-6.5 HG LEU 84 - QD2 LEU 387 far 2 92 3 - 2.9-6.2 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 5.0-8.6 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 5.4-9.4 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 6.0-9.0 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 6.8-10.0 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 7.4-11.0 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 7.7-10.8 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 8.3-10.2 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.9 3.1=100 HB2 LEU 87 + QD2 LEU 387 OK 41 100 45 91 1.5-4.5 354=28, 3130/8280=23, 3.0/847=21, 3.0/3127=19...(23) HB VAL 88 - QD2 LEU 387 far 0 100 0 - 3.8-7.1 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 3.9-6.5 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 7.6-10.6 HG2 GLU 41 - QD2 LEU 387 far 0 97 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.85 A increased from 3.08 A): 2 out of 22 assignments used, quality = 0.97: QB LEU 84 + QD2 LEU 87 OK 95 100 95 100 1.4-3.6 3117/2.1=53, 2.5/3124=38, ~3123=36, ~3128=32...(25) QB LEU 84 + QD2 LEU 387 OK 47 100 53 90 1.6-4.5 2939/8280=28, 3117/2.1=25, 2.5/3124=21, 2998/7.0=17...(23) HG2 ARG 70 - QD2 LEU 87 far 14 97 15 - 3.0-5.9 ?HB3 LEU 73 - QD2 LEU 387 far 1 28 5 - 3.7-5.8 HG2 ARG 70 - QD2 LEU 387 lone 1 97 35 3 3.0-5.0 1782/1780=1 HB2 LEU 86 - QD2 LEU 387 far 0 98 0 - 4.5-7.7 HB2 LEU 86 - QD2 LEU 87 far 0 98 0 - 4.5-7.4 QE MET 83 - QD2 LEU 87 far 0 87 0 - 5.2-6.4 QE MET 83 - QD2 LEU 387 far 0 87 0 - 5.7-7.9 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 6.5-8.9 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 6.8-9.6 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 6.8-11.0 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 7.1-10.8 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 7.4-9.7 HB2 LEU 45 - QD2 LEU 387 far 0 100 0 - 7.6-10.8 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.2-11.7 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 8.3-10.2 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 8.3-11.1 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 9.5-12.4 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 9.9-12.3 HG2 ARG 78 - QD2 LEU 387 far 0 95 0 - 10.0-13.1 Violated in 0 structures by 0.00 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 3.29 A increased from 2.92 A): 1 out of 8 assignments used, quality = 0.89: QD1 LEU 73 + QD1 LEU 87 OK 89 99 93 98 1.5-3.3 2.1/3133=43, 1918=28, 3110/2.1=23, ~3134=21...(23) QD1 LEU 73 - QD1 LEU 387 far 12 99 13 - 2.5-4.5 ?HB3 LEU 73 - QD1 LEU 87 poor 6 39 63 24 1.8-3.5 1777/3133=9, 206/205=7, 3110/2.1=6, 195/3095=3 HB3 ARG 44 - QD1 LEU 87 far 2 81 3 - 3.1-6.7 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 5.7-8.8 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 6.5-8.5 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 7.4-9.5 Violated in 0 structures by 0.00 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 38 100 45 85 1.4-4.0 3109=22, 3134/8186=17, 3111/2.1=16, 354/3.1=12...(22) ?HB3 LEU 73 + QD1 LEU 87 OK 28 100 45 63 1.8-3.5 1895/3115=26, 1894/3133=18, 1933=16, 204/205=7...(9) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 6.3-11.2 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 8.3-10.9 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.51 A increased from 3.12 A): 2 out of 21 assignments used, quality = 0.98: QB LEU 84 + QD1 LEU 87 OK 97 100 98 100 1.4-3.5 2.5/3123=54, 3114/2.1=39, 3.1/3097=29, ~3128=26...(28) QB LEU 84 + QD1 LEU 387 OK 44 100 50 89 1.2-3.5 2998/3049=57, 322=21, 3114/2.1=20, 2938/8186=19...(14) ?HB3 LEU 73 - QD1 LEU 87 poor 19 28 68 - 1.8-3.5 HG2 ARG 70 - QD1 LEU 387 far 5 97 5 - 2.8-5.6 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.0-5.9 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 4.1-5.6 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 4.3-6.7 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 5.3-9.1 HB2 LEU 86 - QD1 LEU 387 far 0 98 0 - 5.6-8.2 QE MET 83 - QD1 LEU 387 far 0 87 0 - 5.9-8.3 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 6.1-9.5 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 6.1-10.4 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 6.2-10.4 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 6.3-9.6 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 6.7-11.3 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 8.0-10.8 HG2 ARG 78 - QD1 LEU 387 far 0 95 0 - 8.8-13.7 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 9.4-13.2 HB2 LEU 45 - QD1 LEU 387 far 0 100 0 - 9.6-12.7 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 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 87 - QD1 LEU 387 far 15 100 15 - 1.7-6.1 HG LEU 84 - QD1 LEU 387 poor 8 92 25 33 1.7-5.9 2.5/322=12, ~3114=8, 3.7/8273=6, 8184/8186=6...(7) HG LEU 86 - QD1 LEU 87 far 2 100 3 - 3.0-4.8 HG LEU 84 - QD1 LEU 87 far 0 92 0 - 3.6-5.3 HG LEU 86 - QD1 LEU 387 far 0 100 0 - 3.9-7.5 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 4.1-7.7 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 5.2-8.2 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 6.1-9.1 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 6.3-10.9 HB3 GLU 41 - QD1 LEU 387 far 0 99 0 - 7.5-12.4 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 7.7-11.9 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 8.0-10.8 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 9.6-12.6 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 6 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 1.9-3.2 3.1=100 HB2 LEU 87 - QD1 LEU 387 far 15 99 15 - 2.7-6.9 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 4.0-7.1 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 5.1-9.1 HB VAL 88 - QD1 LEU 87 far 0 97 0 - 5.8-7.0 HG2 GLU 41 - QD1 LEU 387 far 0 89 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.3-2.1 318=53, 2.5/3117=39, 3128/2.1=39, 3124/2.1=32...(23) HA LEU 84 - QD1 LEU 387 poor 17 100 28 61 2.5-5.5 3124/2.1=18, 2.5/3117=18, 2941/8186=12, ~3114=9...(11) HA LEU 45 - QD1 LEU 87 far 0 100 0 - 5.8-9.7 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 8.2-10.9 HA LEU 45 - QD1 LEU 387 far 0 100 0 - 8.8-11.8 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 1.1-2.8 3123/2.1=74, 3128/2.1=60, 2.5/3114=47, 3017/4.7=38...(21) HA LEU 84 + QD2 LEU 387 OK 56 100 63 89 2.9-4.9 2940/8280=34, 2.5/3114=23, 3128/3127=17, 3123/3109=15...(16) HA LEU 45 - QD2 LEU 87 far 0 100 0 - 6.1-10.2 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 6.5-10.2 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 7.6-10.2 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.80 A increased from 4.51 A): 2 out of 8 assignments used, quality = 0.93: QD1 LEU 73 + HG LEU 87 OK 87 99 88 100 2.3-5.1 3115/2.1=92, 2.1/3132=56, 3130/3.0=53, ~3133=52...(22) QD1 LEU 73 + HG LEU 387 OK 47 99 48 100 3.4-5.6 8278=99, 8280/2.1=96, ~8229=73, ~8186=66...(14) ?HB3 LEU 73 - HG LEU 87 poor 18 39 48 - 3.1-5.9 HB3 ARG 44 - HG LEU 87 far 4 81 5 - 4.4-9.2 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 6.2-10.1 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 7.7-10.1 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 8.4-10.8 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 12 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 17 100 18 - 1.7-6.1 QD1 LEU 84 - HG LEU 87 far 7 100 8 - 2.2-4.9 ?HB3 LEU 73 - HG LEU 87 far 2 95 3 - 3.1-5.9 QD1 LEU 84 - HG LEU 387 far 0 100 0 - 3.3-5.9 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 6.4-10.7 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 6.5-10.4 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 6.6-12.3 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 6.6-9.6 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 7.2-11.1 QD2 LEU 45 - HG LEU 387 far 0 96 0 - 9.7-14.9 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 72 100 78 94 1.1-3.8 8224=31, 3110/8278=22, 354/3.0=21, 3109/2.1=20...(21) ?HB3 LEU 73 - HG LEU 87 poor 20 100 33 62 3.1-5.9 1933/2.1=27, 1894/3132=22, 1895/3125=20, 204/203=10 HG LEU 65 - HG LEU 87 far 0 63 0 - 6.7-12.5 HG LEU 65 - HG LEU 387 far 0 63 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 1.2-3.9 3123/2.1=80, 317=57, 3124/2.1=53, 3017/3100=46...(19) HA LEU 84 - HG LEU 387 far 15 100 15 - 3.1-6.6 HA LYS 80 - HG LEU 87 far 0 73 0 - 6.2-10.7 HA LEU 45 - HG LEU 87 far 0 100 0 - 7.9-12.6 HA LYS 80 - HG LEU 387 far 0 73 0 - 7.9-11.2 HA LEU 45 - HG LEU 387 far 0 100 0 - 9.5-14.6 HA LEU 62 - HG LEU 87 far 0 92 0 - 9.8-12.7 HA LEU 62 - HG LEU 387 far 0 92 0 - 9.8-11.9 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 9 assignments used, quality = 0.00: HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 4.8-9.4 HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 5.4-8.4 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 6.8-10.6 HG LEU 89 + HB2 LEU 387 far 0 97 0 - 7.1-11.8 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 7.6-12.9 QD LYS 80 + HB2 LEU 387 far 0 81 0 - 8.1-13.1 HB2 ARG 78 + HB2 LEU 87 far 0 87 0 - 9.3-13.6 Violated in 20 structures by 1.46 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 1 out of 8 assignments used, quality = 0.57: QD1 LEU 73 + HB2 LEU 87 OK 57 100 58 100 4.0-6.3 3115/3.1=90, 1927/1110=62, ~3133=53, 3125/3.0=52...(21) ?HB3 LEU 73 - HB2 LEU 87 poor 13 39 33 - 3.9-6.5 QD1 LEU 73 - HB2 LEU 387 far 5 100 5 - 4.9-7.5 HB3 ARG 44 - HB2 LEU 87 lone 0 92 25 1 3.2-6.7 QD2 LEU 62 - HB2 LEU 387 far 0 99 0 - 5.7-8.6 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 6.0-11.0 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 7.1-9.9 Violated in 4 structures by 0.10 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.68 A increased from 4.41 A): 2 out of 11 assignments used, quality = 0.92: HA LEU 84 + HB2 LEU 87 OK 90 97 93 100 2.8-4.6 3128/3.0=66, 3123/3.1=64, 3017/4.0=57, 3124/3.1=41...(15) HA ARG 66 + HB2 LEU 87 OK 21 65 55 59 3.0-5.5 8234/6.7=27, 2430/6.7=20, 8226/3.1=17, 8226/3113=12 HA ARG 66 - HB2 LEU 387 poor 16 65 48 53 1.3-5.2 8226/3.1=43, ~2427=6, ~2413=6, 8226/354=6 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 5.0-10.1 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 5.6-7.9 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.3-12.3 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 7.6-10.0 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 7.9-9.8 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 8.6-13.2 HA GLU 113 - HB2 LEU 387 far 0 71 0 - 9.6-14.6 HA LEU 45 - HB2 LEU 387 far 0 97 0 - 10.0-13.7 Violated in 0 structures by 0.00 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.6-3.5 3133/2.1=71, ~3115=61, 3134/2.1=58, 1102/3100=55...(22) QD2 LEU 73 + HG LEU 387 OK 45 100 45 100 2.7-6.5 2.1/8278=94, 8186/2.1=83, ~8270=69, ~8229=67...(15) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.3-1.9 2.1/3115=76, 3134/2.1=48, 1102/1104=41, 3132/2.1=35...(27) QD2 LEU 73 + QD1 LEU 387 OK 25 100 25 100 2.2-5.5 8186=92, 8187/3049=57, ~8229=48, ~8278=45...(19) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + QD2 LEU 87 OK 94 100 95 99 1.4-3.6 3133/2.1=46, ~3115=35, 207/3090=32, 1780=31...(28) QD2 LEU 73 + QD2 LEU 387 OK 59 100 60 98 1.7-4.1 2.1/8280=63, 8186/2.1=54, ~8270=40, ~8278=36...(18) Violated in 1 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 17 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 poor 14 100 33 45 1.9-6.9 635/3.0=10, 3166/4.4=10, 2768/3.9=8, 4.0/3160=5...(10) QD2 LEU 86 - HB VAL 388 far 6 83 8 - 3.1-9.7 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.7-7.5 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 6.0-10.4 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 7.1-11.2 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 8.3-15.0 QG2 VAL 77 - HB VAL 88 far 0 73 0 - 8.9-14.3 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 9.1-16.6 QD1 LEU 118 - HB2 PRO 426 far 0 68 0 - 9.3-23.8 QD1 LEU 118 - HB VAL 388 far 0 78 0 - 9.3-16.7 QG1 VAL 77 - HB VAL 88 far 0 99 0 - 9.4-14.1 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 9.5-18.2 QD2 LEU 118 - HB VAL 388 far 0 100 0 - 9.9-16.7 QG2 VAL 77 - HB VAL 388 far 0 73 0 - 10.0-13.9 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 15 100 15 - 1.7-5.1 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 6.9-10.6 QG2 VAL 88 - QG1 VAL 77 far 0 99 0 - 7.4-10.4 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 8.1-10.3 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 8.2-9.8 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 QG1 VAL 88 - QG2 VAL 388 far 15 100 15 - 1.7-5.1 QD2 LEU 86 - QG2 VAL 388 far 4 83 5 - 1.8-6.6 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.0-5.9 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 6.4-9.5 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 7.1-10.7 QG1 VAL 77 - QG2 VAL 88 far 0 99 0 - 7.4-10.4 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 7.4-9.3 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 7.8-10.7 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 8.2-9.8 QD2 LEU 118 - QG2 VAL 388 far 0 100 0 - 8.3-14.0 QD1 LEU 118 - QG2 VAL 388 far 0 78 0 - 8.4-13.3 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 14 assignments used, quality = 0.00: HG LEU 89 + HA VAL 388 poor 20 100 20 - 3.4-10.6 HB2 LEU 86 + HA VAL 388 far 0 57 0 - 4.7-11.7 HB2 LEU 62 + HA VAL 88 far 0 87 0 - 5.1-9.7 HG LEU 89 + HA VAL 88 far 0 100 0 - 5.4-7.7 HB2 LEU 62 + HA VAL 388 far 0 87 0 - 5.4-8.0 QB LEU 84 + HA VAL 88 far 0 81 0 - 5.9-7.5 QB LEU 84 + HA VAL 388 far 0 81 0 - 6.8-9.5 HG2 ARG 70 + HA VAL 88 far 0 97 0 - 6.8-11.8 HB2 LEU 86 + HA VAL 88 far 0 57 0 - 7.0-8.6 HB2 LEU 45 + HA VAL 88 far 0 81 0 - 7.6-11.5 HG2 ARG 70 + HA VAL 388 far 0 97 0 - 9.6-12.8 HG3 PRO 109 + HA VAL 388 far 0 93 0 - 9.7-15.3 QD LYS 80 + HA VAL 88 far 0 99 0 - 9.7-15.7 Violated in 20 structures by 0.92 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 2 out of 7 assignments used, quality = 0.51: QB ARG 66 + HA VAL 388 OK 36 85 50 85 1.4-3.8 2425/3.2=21, 2426/3.2=17, 2448/3.0=16, ~2411=15...(17) QB ARG 66 + HA VAL 88 OK 23 85 28 100 3.6-5.8 ~8234=47, 2425/3.2=44, ~3844=42, ~2429=42...(23) QB ALA 61 - HA VAL 88 far 7 95 8 - 4.6-7.7 HB3 PRO 112 - HA VAL 388 far 3 63 5 - 4.0-7.0 HB3 PRO 112 - HA VAL 88 far 2 63 3 - 4.1-7.8 QB ALA 61 - HA VAL 388 far 0 95 0 - 6.6-7.9 HB3 PRO 109 - HA VAL 388 far 0 99 0 - 9.0-15.3 Violated in 0 structures by 0.00 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 5 assignments used, quality = 0.46: QD2 LEU 65 + HA VAL 88 OK 46 97 50 94 2.0-5.8 2405/3154=38, ~2364=37, ~2365=34, 291/3153=33...(12) QD2 LEU 65 - HA VAL 388 far 14 97 15 - 4.7-7.3 HG2 ARG 44 - HA VAL 88 far 9 89 10 - 3.6-11.7 HG2 ARG 44 - HA VAL 388 far 0 89 0 - 6.0-13.2 Violated in 18 structures by 1.29 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.50 A increased from 5.12 A): 2 out of 7 assignments used, quality = 0.67: QD2 LEU 62 + HA VAL 388 OK 48 97 50 100 2.6-5.5 3148/3.2=89, ~8300=70, 1124/3.0=69, 2314/3.6=39...(12) QD2 LEU 62 + HA VAL 88 OK 37 97 40 96 4.1-6.6 2262/3.2=56, 1133/3.6=34, 2374/3140=32, ~2288=31...(10) HB3 ARG 44 - HA VAL 88 far 7 100 8 - 4.3-8.9 QD1 LEU 73 - HA VAL 88 far 0 90 0 - 7.5-9.6 HB3 ARG 44 - HA VAL 388 far 0 100 0 - 7.7-11.7 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 8.1-10.5 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 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 poor 13 100 25 53 2.1-4.5 4.2/1121=23, 1110/1107=17, 5.8/676=12, 6.7=9 HB2 LEU 87 - QG2 VAL 388 far 7 100 8 - 2.4-4.4 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 3.2-5.6 HG2 GLU 41 - QG2 VAL 88 far 0 99 0 - 8.1-13.9 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 HB VAL 88 - QG1 VAL 388 far 15 99 15 - 1.9-6.9 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 3.9-6.4 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 4.1-6.8 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 6.0-9.3 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 8.3-12.0 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 8.3-13.5 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 8.4-12.3 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 8.6-10.7 HG2 GLU 41 - QG1 VAL 88 far 0 93 0 - 9.0-15.0 HB VAL 88 - QG1 VAL 77 far 0 99 0 - 9.4-14.1 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 4.19 A increased from 3.52 A): 2 out of 15 assignments used, quality = 0.90: QG ARG 66 + QG2 VAL 88 OK 84 99 85 100 1.6-3.4 3.4/8234=75, 2411=65, 2.1/3145=61, 2.5/3150=44...(11) QG ARG 66 + QG2 VAL 388 OK 40 99 48 86 1.8-4.8 2411=32, 2.1/2425=26, 2.5/3150=26, ~3139=19...(11) HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 5.5-12.7 HG LEU 45 - QG2 VAL 88 far 0 90 0 - 6.2-12.6 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 6.2-9.3 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.2-10.5 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 7.0-9.1 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 7.1-9.5 QB ALA 95 - QG2 VAL 388 far 0 95 0 - 7.4-9.5 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 7.6-11.4 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 8.5-11.3 HG2 LYS 80 - QG2 VAL 388 far 0 76 0 - 8.5-15.0 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 8.6-12.4 Violated in 2 structures by 0.02 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.58 A increased from 3.18 A): 2 out of 11 assignments used, quality = 0.86: QB ARG 66 + QG2 VAL 88 OK 80 95 85 99 1.3-3.5 2.5/8234=73, 2425=55, 2.1/3144=36, 3.3/944=33...(14) QB ARG 66 + QG2 VAL 388 OK 32 95 48 72 1.5-4.2 2425=26, 2.1/2411=17, 3.2/3150=17, 2426/2.1=12...(12) HG3 PRO 112 - QG2 VAL 388 poor 17 68 25 - 2.0-7.5 HG3 PRO 112 - QG2 VAL 88 far 9 68 13 - 2.3-6.9 HG2 GLN 91 - QG2 VAL 388 far 7 97 8 - 2.6-8.9 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 3.9-7.5 HG LEU 84 - QG2 VAL 88 far 0 60 0 - 4.9-7.3 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 6.2-9.6 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 6.4-10.6 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 8.9-13.3 HG LEU 96 - QG2 VAL 388 far 0 68 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 2 out of 22 assignments used, quality = 0.44: QB GLU 76 + QG1 VAL 77 OK 27 77 38 93 2.4-3.8 2.5/2779=47, 2.5/2753=43, 4.0/2763=31, 3.1/1007=31...(9) HB2 LEU 65 + QG1 VAL 88 OK 24 78 40 76 1.5-4.3 1.8/2364=40, 2365=21, 4.2/945=16, ~3140=12...(9) QG PRO 75 - QG1 VAL 377 poor 19 86 23 - 1.5-5.8 QG PRO 75 - QG1 VAL 77 poor 18 86 30 70 1.8-4.4 3.5/2694=28, ~1735=20, 4.8/1007=19, 3286/2763=11...(8) QB GLU 76 - QG1 VAL 377 far 2 77 3 - 1.8-8.7 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 4.0-7.3 QB ARG 70 - QG1 VAL 377 far 0 97 0 - 4.6-6.2 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 5.4-6.7 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 5.7-10.0 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 6.3-12.8 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 6.4-9.2 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.5-9.0 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.0-11.6 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 7.4-10.3 HB3 GLU 81 - QG1 VAL 77 far 0 59 0 - 8.1-11.6 HB2 PRO 109 - QG1 VAL 388 far 0 78 0 - 8.3-12.6 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 8.3-13.3 HB VAL 104 - QG1 VAL 388 far 0 100 0 - 8.6-14.2 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 9.5-11.8 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 9.7-13.9 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 9.9-13.0 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 9.9-12.8 Violated in 14 structures by 0.49 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 0 out of 13 assignments used, quality = 0.00: HG2 GLN 91 + QG1 VAL 388 far 11 87 13 - 2.5-8.2 HG2 GLN 91 + QG1 VAL 88 far 11 87 13 - 2.8-6.3 QB ARG 66 + QG1 VAL 88 far 7 100 8 - 1.9-5.3 QB ARG 66 + QG1 VAL 388 far 5 100 5 - 2.7-5.5 HB2 LYS 80 + QG1 VAL 377 far 0 88 0 - 3.3-9.6 HB2 LYS 80 + QG1 VAL 77 far 0 88 0 - 6.2-9.0 HB3 PRO 109 + QG1 VAL 388 far 0 57 0 - 7.1-11.6 HG LEU 96 + QG1 VAL 388 far 0 87 0 - 7.6-13.2 QB ARG 66 + QG1 VAL 77 far 0 99 0 - 8.0-9.6 HG LEU 96 + QG1 VAL 88 far 0 87 0 - 8.2-12.4 QB ARG 66 + QG1 VAL 377 far 0 99 0 - 8.4-10.2 HB3 PRO 109 + QG1 VAL 88 far 0 57 0 - 8.5-10.5 HB2 LYS 80 + QG1 VAL 88 far 0 89 0 - 8.7-13.1 Violated in 13 structures by 0.25 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.30: QD2 LEU 62 + QG2 VAL 388 OK 30 100 33 92 3.0-4.4 ~8300=46, 1124/4.0=30, 2262/2.1=28, ~2270=23...(13) QD2 LEU 62 - QG2 VAL 88 far 17 100 18 - 3.3-5.3 HB3 ARG 44 - QG2 VAL 88 far 2 99 3 - 3.8-8.3 QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 5.1-7.4 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 5.2-7.4 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 8.4-11.6 Violated in 7 structures by 0.12 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 388 poor 19 100 23 86 2.0-6.9 1.8/3778=52, ~3777=27, 3788=15, 3789/2.1=14...(10) HG2 PRO 112 - QG2 VAL 88 far 10 100 10 - 3.3-5.6 Violated in 10 structures by 0.50 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 2 out of 7 assignments used, quality = 0.69: HD2 ARG 66 + QG2 VAL 88 OK 54 96 60 95 1.4-2.5 3.2/3145=46, 2.5/3144=42, 5.3/8234=38, ~8198=27...(13) HD2 ARG 66 + QG2 VAL 388 OK 32 96 48 71 1.3-5.7 2.5/2411=20, 3.2/2425=20, ~3139=13, 184/2429=12...(12) HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.1-6.8 HA CYS 69 - QG2 VAL 88 far 0 92 0 - 5.1-7.8 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 5.8-7.1 HA CYS 69 - QG2 VAL 388 far 0 92 0 - 6.1-9.0 HE2 LYS 80 - QG2 VAL 88 far 0 83 0 - 8.3-13.1 Violated in 4 structures by 0.16 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 0 out of 10 assignments used, quality = 0.00: HA ALA 63 - QG2 VAL 388 far 6 63 10 - 2.8-6.2 HA GLU 85 - QG2 VAL 88 lone 5 100 40 13 2.6-4.6 6.6/1107=12 HA GLU 85 - QG2 VAL 388 far 3 100 3 - 3.7-8.5 HA ALA 63 - QG2 VAL 88 far 2 63 3 - 3.3-6.8 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.8-9.6 HA GLU 114 - QG2 VAL 388 far 0 93 0 - 7.0-13.6 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 8.4-13.1 HA ALA 42 - QG2 VAL 88 far 0 93 0 - 8.8-13.8 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 9.2-11.0 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 9.5-12.9 Violated in 14 structures by 0.40 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 0 out of 8 assignments used, quality = 0.00: H GLY 128 + HB2 PRO 126 poor 20 89 23 - 2.2-6.6 H ARG 70 + HB VAL 88 far 0 96 0 - 5.8-9.3 H GLY 128 + HB2 PRO 426 far 0 89 0 - 6.7-37.4 H ALA 115 + HB VAL 388 far 0 100 0 - 7.3-14.7 H GLY 121 + HB2 PRO 126 far 0 80 0 - 7.4-15.2 H VAL 104 + HB2 PRO 426 far 0 80 0 - 8.1-29.4 H ARG 70 + HB VAL 388 far 0 96 0 - 8.3-11.2 H ALA 115 + HB VAL 88 far 0 100 0 - 9.2-13.4 Violated in 15 structures by 0.90 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.31: HZ PHE 47 + HA VAL 88 OK 31 96 45 72 2.4-4.6 2.2/3154=50, ~2762=28, 291/3140=17, 370/3.0=6 HZ PHE 47 - HA VAL 388 far 0 96 0 - 4.5-8.7 H LEU 86 - HA VAL 88 far 0 100 0 - 6.7-7.4 H LEU 86 - HA VAL 388 far 0 100 0 - 7.0-11.7 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 8.0-11.7 Violated in 5 structures by 0.06 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 5.04 A increased from 4.25 A): 1 out of 9 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 2.9-5.1 2.2/3153=97, 95=96, 2762/3.2=74, 2405/3140=40...(6) H GLU 67 - HA VAL 388 far 15 87 18 - 4.2-7.0 QE PHE 47 - HA VAL 388 far 7 100 8 - 3.3-7.5 HZ2 TRP 72 - HA VAL 88 far 5 100 5 - 4.1-7.8 H GLU 67 - HA VAL 88 far 0 87 0 - 5.4-8.0 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 5.4-7.6 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.8-9.4 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 7.4-9.8 H TRP 72 - HA VAL 88 far 0 73 0 - 9.9-12.3 Violated in 2 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 5.17 A increased from 4.86 A): 2 out of 3 assignments used, quality = 0.90: H GLN 91 + HA VAL 88 OK 85 99 90 95 2.9-4.0 413/3158=56, 1159/3.2=52, 403/6.5=43, 1153/3140=28...(7) H GLN 91 + HA VAL 388 OK 31 99 38 83 3.3-6.3 98/95=41, 1156/6.8=40, 1159/3.2=31, 1154/6.4=12...(7) H ALA 115 - HA VAL 388 far 0 76 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 1 out of 5 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.3-3.6 3.6=100 H LEU 89 - HA VAL 388 far 7 96 8 - 4.0-6.9 H LEU 68 - HA VAL 388 far 0 99 0 - 6.4-9.1 H LEU 68 - HA VAL 88 far 0 99 0 - 6.5-9.6 H ALA 116 - HA VAL 388 far 0 93 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.7-2.9 3.0=100 H VAL 88 - HA VAL 388 far 0 92 0 - 4.3-7.4 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.59: H PHE 92 + HA VAL 88 OK 59 92 65 98 3.7-6.1 1165/3.0=70, 413/3155=50, 2409/3140=35, 406/6.5=32...(10) H PHE 92 - HA VAL 388 far 11 92 13 - 5.1-7.7 Violated in 1 structures by 0.04 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.80: H LEU 89 + HB VAL 88 OK 80 81 100 100 1.4-3.8 4.5=92, 3166/2.1=58, 365/3.9=58, 1138/2.1=37...(9) H LEU 89 - HB VAL 388 poor 15 81 38 48 1.7-8.9 3166/2.1=25, 3163/2.1=13, 4.1/3135=8, 365/3160=7...(6) H LEU 68 - HB VAL 88 far 0 90 0 - 5.2-10.8 H ALA 116 - HB VAL 388 far 0 76 0 - 7.2-13.5 H LEU 68 - HB VAL 388 far 0 90 0 - 7.4-11.7 H ALA 116 - HB VAL 88 far 0 76 0 - 9.3-12.4 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 2.3-3.6 3.9=94, 3161/2.1=69, 2768/2.1=52, 401/4.5=39...(12) H VAL 88 - HB VAL 388 poor 15 92 28 58 1.7-7.6 2768/2.1=15, 3161/2.1=13, ~635=7, ~357=6...(12) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.91: H VAL 88 + QG2 VAL 88 OK 91 92 100 99 1.5-2.2 1121=77, 3.0/676=49, 3160/2.1=44, 2768/2.1=38...(12) H VAL 88 - QG2 VAL 388 poor 17 92 38 50 1.3-4.6 1121=14, 2768/2.1=11, 3.0/357=9, 3160/2.1=7...(10) Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.36 A increased from 4.11 A): 1 out of 2 assignments used, quality = 0.84: H ARG 66 + QG2 VAL 88 OK 84 97 88 100 1.4-4.2 3.0/8234=86, 944=81, 3.3/3145=51, 945/2.1=46...(11) H ARG 66 - QG2 VAL 388 poor 17 97 23 78 3.0-6.2 948/3148=23, 941/2425=22, 942/2411=18, ~3139=15...(9) Violated in 7 structures by 0.14 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 1.6-3.4 4.1=100 H LEU 89 - QG2 VAL 388 poor 12 60 38 55 2.0-5.5 2765/2.1=24, 1133/3148=13, 3.6/357=12, 3159/2.1=10...(7) H LEU 68 - QG2 VAL 88 far 0 73 0 - 5.0-8.4 H LEU 68 - QG2 VAL 388 far 0 73 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 0 out of 8 assignments used, quality = 0.00: QE PHE 47 + QG2 VAL 88 poor 20 98 20 - 3.3-5.3 H GLU 67 + QG2 VAL 88 far 15 97 15 - 3.8-5.9 HZ2 TRP 72 + QG2 VAL 88 far 2 95 3 - 3.9-6.7 HZ2 TRP 72 + QG2 VAL 388 far 2 95 3 - 4.1-6.3 QE PHE 47 + QG2 VAL 388 far 0 98 0 - 4.2-6.3 HH2 TRP 72 + QG2 VAL 88 far 0 83 0 - 4.3-6.5 HH2 TRP 72 + QG2 VAL 388 far 0 83 0 - 4.4-6.2 H GLU 67 + QG2 VAL 388 far 0 97 0 - 4.7-7.7 Violated in 7 structures by 0.09 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 2 87 3 - 4.1-7.0 QD PHE 47 + QG2 VAL 388 far 0 87 0 - 6.0-8.0 Violated in 20 structures by 1.85 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.87: H LEU 89 + QG1 VAL 88 OK 80 81 100 99 1.0-3.4 4.1=83, 3159/2.1=49, 365/4.0=46, 1138/2.1=31...(17) H LEU 89 + QG1 VAL 388 OK 34 81 55 77 1.3-7.0 1132/8282=25, 2314/2262=12, 3813/3777=11, 365/1122=10...(16) H SER 79 - QG1 VAL 77 far 2 95 3 - 4.0-6.5 H ALA 116 - QG1 VAL 388 far 0 76 0 - 5.3-9.6 H LEU 68 - QG1 VAL 88 far 0 90 0 - 6.0-9.5 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.9-8.9 H SER 79 - QG1 VAL 377 far 0 95 0 - 7.1-9.9 H LEU 68 - QG1 VAL 388 far 0 90 0 - 7.3-9.9 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): 2 out of 4 assignments used, quality = 0.81: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.2-3.8 4.0=98, 3161/2.1=69, 3160/2.1=60, 401/4.1=40...(16) H VAL 88 + QG1 VAL 388 OK 22 76 38 76 1.9-6.6 1122=17, 1124/2262=17, 3161/2.1=13, 3.0/635=12...(15) H VAL 88 - QG1 VAL 77 far 0 75 0 - 7.7-11.7 H VAL 88 - QG1 VAL 377 far 0 75 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 5.00 A increased from 4.00 A): 1 out of 9 assignments used, quality = 0.90: HB2 PHE 92 + HA LEU 89 OK 90 100 100 90 2.4-4.7 2.4/3192=48, 3185/856=39, 473/3.0=33, 1158/6.9=31...(8) HB2 PHE 92 - HA LEU 389 poor 17 100 33 53 1.8-7.6 3185/856=16, 2.4/3192=15, 4.0/2935=13, 473/2.9=10...(7) HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.0-8.2 HD2 ARG 66 - HA LEU 389 far 0 89 0 - 6.5-10.5 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 7.2-14.6 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.3-8.9 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 7.4-14.4 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 9.7-15.9 HA CYS 69 - HA LEU 89 far 0 97 0 - 9.8-13.6 Violated in 1 structures by 0.00 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 3 out of 18 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 87 +?HB3 LEU 73 OK 27 51 73 73 1.8-3.5 3117/2999=52, 3133/1781=34, 3095/191=16 QD1 LEU 84 +?HB3 LEU 73 OK 25 51 53 93 1.7-4.2 2.3/2999=89, 3067/1781=33, 2573/2582=2 QD2 LEU 89 - HB3 LEU 389 far 17 100 18 - 3.0-7.6 QD1 LEU 65 - HB3 LEU 389 far 7 96 8 - 3.5-9.9 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 4.0-9.3 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 5.6-9.5 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 6.0-8.0 QD2 LEU 45 - HB3 LEU 389 far 0 96 0 - 7.1-17.1 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.3-10.0 QD2 LEU 45 - HB3 LEU 89 far 0 96 0 - 8.1-14.3 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 8.8-12.6 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 20 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 QB LEU 84 -?HB3 LEU 73 poor 18 45 40 - 1.9-5.3 HB2 LEU 86 - HB3 LEU 389 poor 6 81 33 22 1.6-8.0 2.9/1886=18, ~1888=5 HB2 LEU 62 - HB3 LEU 89 far 5 98 5 - 3.6-10.9 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 3.9-9.1 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 4.4-8.6 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 5.1-9.8 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.4-8.1 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 7.5-10.3 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 7.5-11.1 HG3 PRO 109 - HB3 LEU 389 far 0 100 0 - 7.9-14.1 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 13 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 5 100 5 - 3.6-7.8 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 4.6-10.9 HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 5.2-8.1 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 6.9-11.9 HG3 GLU 114 - HB3 LEU 389 far 0 100 0 - 7.6-13.8 HG2 PRO 58 - HB3 LEU 89 far 0 97 0 - 9.4-14.8 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 8 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 389 far 5 100 5 - 2.9-9.3 HB3 LEU 89 - HB2 LEU 389 far 5 100 5 - 3.6-7.8 HB3 LEU 62 - HB2 LEU 89 far 2 76 3 - 3.9-10.7 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 4.5-7.1 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 5.1-11.5 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 5.1-9.6 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 6.8-10.4 Violated in 0 structures by 0.00 A. Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 1 out of 8 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 389 far 7 100 8 - 3.1-9.3 HB3 LEU 89 - HG LEU 389 far 5 100 5 - 3.9-9.1 HB3 LEU 86 - HG LEU 89 far 2 100 3 - 3.8-9.1 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 4.7-10.1 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 5.9-11.9 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 6.1-13.1 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 6.7-12.0 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 10 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 7 100 8 - 2.8-7.5 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 3.5-11.2 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 4.0-10.8 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 6.1-9.5 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 6.7-11.3 QD2 LEU 45 - HG LEU 389 far 0 96 0 - 6.7-17.8 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 8.3-11.6 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 8.8-14.2 QD2 LEU 45 - HG LEU 89 far 0 96 0 - 9.3-16.2 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 7 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 LEU 89 - HG LEU 389 far 7 96 8 - 3.8-9.9 HG3 GLU 85 - HG LEU 389 far 2 85 3 - 4.1-13.3 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.3-8.8 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.9-10.3 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 7.7-12.2 QB GLN 107 - HG LEU 89 far 0 81 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 5.50 A increased from 4.66 A): 2 out of 8 assignments used, quality = 0.85: QD2 LEU 62 + HA LEU 389 OK 63 100 65 98 1.4-3.6 3148/5.5=62, 2314/2.9=44, 1124/6.5=40, 3141/5.3=27...(14) QD2 LEU 62 + HA LEU 89 OK 60 100 70 86 2.2-6.0 1133/3.0=40, 2262/5.8=36, 147/3192=21, 3238/3168=21...(9) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.4-8.7 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 7.2-9.5 HB3 ARG 44 - HA LEU 389 far 0 100 0 - 9.3-16.0 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.6-15.8 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 14 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.0-3.2 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 2 100 3 - 3.3-6.8 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 3.5-8.5 HB3 LEU 86 - QD1 LEU 389 far 0 100 0 - 3.6-8.3 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 4.6-8.9 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 5.2-11.8 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 5.3-9.3 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 6.4-13.8 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 7.2-10.4 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 9.1-12.0 HB3 LEU 86 - QD1 LEU 345 far 0 61 0 - 9.1-17.1 HB3 LEU 89 - QD1 LEU 345 far 0 60 0 - 9.1-18.6 HB3 LEU 89 - QD1 LEU 45 far 0 60 0 - 9.7-15.4 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 19 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 2.0-2.4 3.1=96, ~1942=39, 1.8/1939=25, ~764=22...(11) HB2 LEU 86 - QD1 LEU 389 far 3 63 5 - 3.0-9.2 HB2 LEU 86 - QD1 LEU 89 far 2 63 3 - 3.0-7.3 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 3.4-9.7 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 5.3-9.7 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 5.3-7.9 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 6.0-10.5 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 6.0-8.9 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 6.3-13.5 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 6.7-9.8 HG3 PRO 109 - QD1 LEU 389 far 0 96 0 - 6.8-11.5 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.6-12.0 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.9-11.2 HG LEU 89 - QD1 LEU 345 far 0 60 0 - 8.9-19.7 QB LEU 84 - QD1 LEU 45 far 0 45 0 - 9.1-13.8 HB2 LEU 45 - QD1 LEU 389 far 0 85 0 - 9.2-19.3 QD LYS 80 - QD1 LEU 389 far 0 100 0 - 9.4-16.3 HB3 ARG 108 - QD1 LEU 389 far 0 65 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 1 out of 21 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-2.7 3.1=100 HB2 LEU 89 - QD1 LEU 389 far 14 96 15 - 3.2-9.3 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 3.6-7.7 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 3.6-10.8 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 4.0-7.5 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 5.2-8.0 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 5.6-8.0 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 5.8-9.6 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 6.7-9.6 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 7.6-12.4 HG3 GLU 76 - QD1 LEU 45 far 0 59 0 - 8.3-17.1 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 8.5-11.7 HB2 GLN 64 - QD1 LEU 345 far 0 60 0 - 8.8-13.0 HG2 PRO 58 - QD1 LEU 89 far 0 89 0 - 8.9-13.5 HB2 LEU 89 - QD1 LEU 45 far 0 54 0 - 8.9-15.7 HB2 GLN 64 - QD1 LEU 389 far 0 100 0 - 9.3-14.3 HB2 LEU 89 - QD1 LEU 345 far 0 54 0 - 9.4-17.7 HG3 GLU 85 - QD1 LEU 45 far 0 45 0 - 9.5-15.9 QB GLN 107 - QD1 LEU 389 far 0 81 0 - 9.5-13.7 HG2 PRO 40 - QD1 LEU 89 far 0 97 0 - 9.7-17.9 HG2 PRO 40 - QD1 LEU 389 far 0 97 0 - 10.0-20.3 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 5 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 5 100 5 - 3.4-9.7 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 3.6-8.5 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 4.3-12.3 QD1 LEU 45 - HG LEU 389 far 0 100 0 - 8.9-19.7 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 24 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.3-3.2 3.1=100 HB2 LEU 89 - QD2 LEU 389 poor 16 96 33 53 2.3-7.5 370=14, 3741/3744=9, 366/3.9=7, 369/2.1=6...(13) HG3 GLU 85 - QD2 LEU 389 far 2 85 3 - 3.4-10.9 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 4.2-8.4 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.1-7.3 HG3 GLU 67 - QD2 LEU 345 far 0 70 0 - 5.7-8.8 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 5.8-11.2 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 5.9-10.1 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 6.6-9.9 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 7.2-11.4 HB2 LEU 89 - QD2 LEU 45 far 0 92 0 - 7.2-14.5 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 7.7-12.0 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 7.7-11.8 HB2 LEU 89 - QD2 LEU 345 far 0 92 0 - 7.7-16.4 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 8.0-13.1 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 8.1-14.2 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 8.1-12.0 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 8.2-11.8 HB2 GLN 64 - QD2 LEU 389 far 0 100 0 - 8.3-13.3 HB VAL 119 - QD2 LEU 389 far 0 99 0 - 8.7-15.1 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 9.1-13.9 HG3 GLU 85 - QD2 LEU 45 far 0 81 0 - 9.3-15.5 HG3 GLU 67 - QD2 LEU 89 far 0 73 0 - 9.7-14.3 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 1 out of 23 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 86 - QD2 LEU 389 far 3 63 5 - 2.1-8.7 HG LEU 89 - QD2 LEU 389 far 2 100 3 - 2.8-7.5 HB2 LEU 45 - QD2 LEU 45 far 0 81 0 - 3.1-3.2 HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 3.7-7.8 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 3.9-8.5 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.5-9.3 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 4.8-8.2 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 5.5-9.3 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 6.1-10.0 HG LEU 89 - QD2 LEU 345 far 0 98 0 - 6.7-17.8 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 6.8-11.0 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 6.9-12.8 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.9-12.4 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.7-12.3 QD LYS 80 - QD2 LEU 89 far 0 100 0 - 8.6-15.4 HG3 PRO 109 - QD2 LEU 345 far 0 92 0 - 9.0-21.7 QB LEU 84 - QD2 LEU 45 far 0 81 0 - 9.2-13.7 HB2 LEU 45 - QD2 LEU 345 far 0 81 0 - 9.3-18.0 HG LEU 89 - QD2 LEU 45 far 0 98 0 - 9.3-16.2 HB2 LEU 86 - QD2 LEU 345 far 0 59 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 15 assignments used, quality = 0.84: HB3 LEU 89 + QD2 LEU 89 OK 84 100 88 96 1.9-3.2 3.1=86, 3.0/856=48, 1131/3198=29, ~363=17 HB3 LEU 86 - QD2 LEU 389 far 2 100 3 - 2.2-7.8 HB3 LEU 89 - QD2 LEU 389 far 2 100 3 - 3.0-7.6 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 4.0-8.3 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 4.0-7.2 HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 4.2-8.7 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 4.6-10.1 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.4-9.3 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 6.5-13.6 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 6.9-10.7 HB3 LEU 89 - QD2 LEU 345 far 0 98 0 - 7.1-17.1 HB3 LEU 89 - QD2 LEU 45 far 0 98 0 - 8.1-14.3 HB3 LEU 86 - QD2 LEU 345 far 0 98 0 - 8.4-16.1 Violated in 4 structures by 0.03 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 5.31 A increased from 4.25 A): 2 out of 11 assignments used, quality = 0.94: HB2 PHE 92 + QD2 LEU 89 OK 90 100 95 95 2.2-5.4 3168/856=61, 2.4/3200=58, 473/3198=32, 1158/7.8=26...(9) HB2 PHE 92 + QD2 LEU 389 OK 36 100 45 81 1.0-7.8 2.4/3200=35, 1158/1154=17, 3.0/3230=15, 5.9/3219=15...(13) HB2 CYS 49 - QD2 LEU 45 poor 13 83 30 54 3.3-6.9 2002/6.3=32, 7.3/748=31 HD2 ARG 66 - QD2 LEU 89 far 5 97 5 - 4.4-9.3 HD2 ARG 66 - QD2 LEU 389 far 2 97 3 - 5.3-10.9 HA CYS 69 - QD2 LEU 45 far 2 85 3 - 5.4-9.4 HB2 PHE 92 - QD2 LEU 345 far 0 98 0 - 8.4-14.9 HB2 CYS 49 - QD2 LEU 345 far 0 83 0 - 8.4-15.0 HB2 PHE 92 - QD2 LEU 45 far 0 98 0 - 8.4-13.2 HA CYS 69 - QD2 LEU 345 far 0 85 0 - 8.6-14.9 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 9.9-12.4 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): 2 out of 8 assignments used, quality = 0.75: H GLU 90 + HG LEU 89 OK 64 85 75 100 1.6-5.8 5.4=100 H GLU 90 + HG LEU 389 OK 31 85 38 99 1.6-9.6 1145=83, 4.6/1156=79, 406/1167=36, 3.6/865=18...(9) H GLY 94 - HG LEU 389 poor 10 98 23 47 4.6-14.7 430/1167=47 H GLY 94 - HG LEU 89 far 0 98 0 - 6.5-11.7 H ALA 117 - HG LEU 89 far 0 99 0 - 8.7-12.7 H ALA 61 - HG LEU 89 far 0 76 0 - 9.7-16.0 H ALA 117 - HG LEU 389 far 0 99 0 - 9.8-13.4 H ALA 61 - HG LEU 389 far 0 76 0 - 10.0-14.8 Violated in 1 structures by 0.01 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 2 out of 5 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-4.6 3198/2.1=96, 5.2=94, 1131/3.0=92, 3.0/363=89...(12) H LEU 89 + HG LEU 389 OK 33 100 35 94 2.2-9.4 412/1145=74, 7.6/1156=31, 3.0/865=18, 3196/2.1=15...(13) H ALA 116 - HG LEU 89 far 0 100 0 - 5.9-10.9 H ALA 116 - HG LEU 389 far 0 100 0 - 7.6-11.2 H GLN 59 - HG LEU 89 far 0 85 0 - 9.6-15.7 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 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 10 99 10 - 3.4-8.7 H ALA 116 - HB3 LEU 389 far 0 99 0 - 6.0-11.4 H ALA 116 - HB3 LEU 89 far 0 99 0 - 6.2-9.9 H GLN 59 - HB3 LEU 89 far 0 97 0 - 8.1-13.8 H GLN 59 - HB3 LEU 389 far 0 97 0 - 9.2-13.3 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 5 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.1-3.6 3.9=100 H LEU 89 - HB2 LEU 389 poor 19 100 33 60 1.8-8.2 3187/3.0=11, 3.0/366=11, 412/1889=10, 3196/3.1=9...(13) H ALA 116 - HB2 LEU 389 far 0 100 0 - 7.4-11.9 H ALA 116 - HB2 LEU 89 far 0 100 0 - 7.4-10.8 H GLN 59 - HB2 LEU 89 far 0 85 0 - 9.7-15.1 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 3.0=100 H GLU 85 - HA GLN 82 poor 19 75 25 - 3.3-5.3 H GLU 85 - HA GLN 382 far 0 75 0 - 7.6-12.4 H GLN 82 - HA GLN 382 far 0 76 0 - 7.8-13.3 H GLU 85 - HA LEU 89 far 0 96 0 - 8.1-10.0 H GLU 85 - HA LEU 389 far 0 96 0 - 8.9-13.2 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 9 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.3-2.7 3.0=100 H LEU 89 - HA LEU 389 far 5 100 5 - 2.9-7.6 H ALA 116 - HA LEU 89 far 0 100 0 - 6.9-8.7 H ALA 116 - HA LEU 389 far 0 100 0 - 7.4-9.2 H GLN 59 - HA LEU 89 far 0 85 0 - 8.4-12.3 H GLN 59 - HA LEU 389 far 0 85 0 - 8.6-11.3 H LEU 89 - HA GLN 382 far 0 83 0 - 8.8-16.4 H LEU 68 - HA LEU 389 far 0 100 0 - 9.0-13.6 H LEU 89 - HA GLN 82 far 0 83 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.50 A increased from 4.99 A): 2 out of 9 assignments used, quality = 0.76: QD PHE 92 + HA LEU 89 OK 69 98 75 94 3.8-4.9 2.4/3168=71, 3200/856=39, 2760/5.8=28, ~473=27...(7) QD PHE 92 + HA LEU 389 OK 22 98 35 64 2.9-8.0 3200/856=24, 147/3177=14, 4.5/2935=14, 2.4/3168=13...(7) HZ PHE 92 - HA LEU 389 far 0 89 0 - 6.4-9.9 HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.5-9.1 H LEU 96 - HA LEU 89 far 0 68 0 - 8.1-14.0 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 8.2-12.5 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 8.8-12.5 H PHE 50 - HA LEU 389 far 0 93 0 - 9.1-16.0 H LEU 96 - HA LEU 389 far 0 68 0 - 9.6-14.2 Violated in 4 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 = 0.85: HA SER 111 + QD1 LEU 89 OK 85 96 90 98 1.9-4.2 3737=88, 3.0/3194=38, ~3199=28, 5.0/3715=25...(8) HA SER 111 - QD1 LEU 389 poor 19 96 20 - 1.8-7.3 Violated in 3 structures by 0.01 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 5.35 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.90: H SER 111 + QD1 LEU 89 OK 90 100 90 100 3.7-5.5 3.0/3193=90, 3199/2.1=82, 537/1258=73, 3.5/3715=59...(7) H SER 111 - QD1 LEU 389 far 17 100 18 - 4.2-8.6 H GLN 107 - QD1 LEU 89 far 0 99 0 - 9.3-12.6 Violated in 3 structures by 0.07 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 10 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 3.4-4.2 4.4=100 H LEU 93 - QD1 LEU 389 poor 14 60 23 - 3.1-10.5 H LEU 93 - QD1 LEU 89 far 6 60 10 - 3.3-8.6 H LEU 62 - QD1 LEU 389 far 0 92 0 - 6.4-11.1 H LEU 62 - QD1 LEU 89 far 0 92 0 - 7.3-11.3 H GLN 64 - QD1 LEU 389 far 0 73 0 - 8.3-11.7 H LEU 45 - QD1 LEU 389 far 0 99 0 - 9.0-18.3 H GLN 64 - QD1 LEU 89 far 0 73 0 - 9.6-13.0 H LEU 93 - QD1 LEU 345 far 0 30 0 - 9.8-17.4 H LEU 93 - QD1 LEU 45 far 0 30 0 - 9.8-16.2 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 = 0.90: H LEU 89 + QD1 LEU 89 OK 90 100 90 100 3.6-4.3 3198/2.1=84, 4.7=84, 1131/3.1=76, ~856=54...(12) H LEU 89 - QD1 LEU 389 poor 18 100 33 55 2.2-9.0 3187/2.1=14, 3.0/364=11, 3189/3.1=11, ~865=9...(10) H ALA 116 - QD1 LEU 89 far 0 100 0 - 5.0-8.6 H ALA 116 - QD1 LEU 389 far 0 100 0 - 6.3-9.9 H LEU 68 - QD1 LEU 45 far 0 60 0 - 8.2-11.5 H LEU 68 - QD1 LEU 345 far 0 60 0 - 8.2-11.9 H LEU 89 - QD1 LEU 45 far 0 61 0 - 9.1-14.4 H GLN 59 - QD1 LEU 89 far 0 85 0 - 9.1-12.6 H LEU 68 - QD1 LEU 389 far 0 100 0 - 9.7-13.8 H GLN 59 - QD1 LEU 389 far 0 85 0 - 9.8-12.3 Violated in 4 structures by 0.05 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.32 A increased from 3.84 A): 1 out of 12 assignments used, quality = 0.98: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 3.3-4.3 4.4=98, 3.0/764=84, 685/3.1=78, 1949/2.1=75...(13) H LEU 93 - QD2 LEU 89 poor 14 83 35 49 3.2-7.6 4.6/3200=28, 4.7/3185=22, 1863/8.6=8 H LEU 93 - QD2 LEU 389 poor 13 83 33 47 1.5-8.6 4.6/3200=17, 3.6/3230=11, 4.7/3185=9, 6.9/3219=7...(8) H LEU 62 - QD2 LEU 389 far 0 99 0 - 4.8-9.3 H LEU 62 - QD2 LEU 89 far 0 99 0 - 5.0-10.1 H GLN 64 - QD2 LEU 389 far 0 92 0 - 6.6-10.5 H LEU 93 - QD2 LEU 345 far 0 79 0 - 7.3-15.6 H LEU 93 - QD2 LEU 45 far 0 79 0 - 7.4-14.1 H GLN 64 - QD2 LEU 89 far 0 92 0 - 7.5-11.9 H LEU 45 - QD2 LEU 345 far 0 98 0 - 8.2-16.1 H LEU 45 - QD2 LEU 389 far 0 100 0 - 9.5-17.0 H GLN 64 - QD2 LEU 345 far 0 88 0 - 9.6-12.6 Violated in 1 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 = 0.62: H LEU 89 + QD2 LEU 89 OK 62 100 63 100 1.6-3.9 3.0/856=77, 1131/3184=66, 4.7=59, 3196/2.1=50...(14) H LEU 89 - QD2 LEU 389 poor 20 100 20 - 3.4-7.5 H ALA 116 - QD2 LEU 89 far 2 100 3 - 4.0-7.5 H ALA 116 - QD2 LEU 389 far 0 100 0 - 5.4-9.8 H LEU 68 - QD2 LEU 345 far 0 98 0 - 6.4-10.9 H GLN 59 - QD2 LEU 89 far 0 85 0 - 7.3-11.2 H LEU 89 - QD2 LEU 45 far 0 98 0 - 7.5-13.2 H GLN 59 - QD2 LEU 389 far 0 85 0 - 7.6-10.7 H LEU 68 - QD2 LEU 45 far 0 98 0 - 8.0-11.3 H LEU 89 - QD2 LEU 345 far 0 98 0 - 8.8-15.6 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 5.17 A increased from 4.59 A): 1 out of 4 assignments used, quality = 0.92: H SER 111 + QD2 LEU 89 OK 92 100 93 99 3.1-5.3 3194/2.1=74, ~3737=62, ~3193=60, 5.9/3744=37...(8) H SER 111 - QD2 LEU 389 far 2 100 3 - 5.2-9.4 H GLN 107 - QD2 LEU 89 far 0 99 0 - 8.7-13.1 H SER 111 - QD2 LEU 345 far 0 98 0 - 9.9-21.5 Violated in 1 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 10 assignments used, quality = 0.30: QD PHE 92 + QD2 LEU 89 OK 30 97 43 72 2.7-5.6 2.4/3185=29, 1687/1680=25, 3192/856=21, 2760/6.5=14...(12) QD PHE 92 - QD2 LEU 389 poor 18 97 33 58 1.3-8.0 2.4/3185=12, 3.7/3230=10, 6.7/3219=7, 152/3793=7...(14) HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 6.6-11.4 H LEU 96 - QD2 LEU 89 far 0 99 0 - 7.2-13.1 H LEU 96 - QD2 LEU 389 far 0 99 0 - 7.4-12.7 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 7.8-12.3 H LEU 96 - QD2 LEU 45 far 0 97 0 - 8.4-15.4 QD PHE 92 - QD2 LEU 345 far 0 94 0 - 8.7-14.6 QD PHE 92 - QD2 LEU 45 far 0 94 0 - 8.8-12.7 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 9.3-14.1 Violated in 17 structures by 0.87 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 7 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QB GLU 90 - QG GLU 390 far 5 100 5 - 4.0-7.3 QG GLN 82 - QG GLU 390 far 0 68 0 - 7.2-13.0 HG2 GLU 113 - QG GLU 390 far 0 99 0 - 7.3-14.2 HG3 GLN 71 - QG GLU 390 far 0 78 0 - 7.6-15.3 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 8.3-13.7 QG GLN 82 - QG GLU 90 far 0 68 0 - 8.8-13.0 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 2.1-2.8 3.4=100 HA GLU 90 - QG GLU 390 far 0 99 0 - 4.5-8.1 HA ALA 42 - QG GLU 390 far 0 90 0 - 6.4-16.1 HA LEU 68 - QG GLU 390 far 0 73 0 - 6.6-13.4 HA ALA 43 - QG GLU 390 far 0 100 0 - 6.8-17.1 HA ALA 42 - QG GLU 90 far 0 90 0 - 8.0-15.6 HA2 GLY 39 - QG GLU 90 far 0 85 0 - 8.8-17.2 HA2 GLY 39 - QG GLU 390 far 0 85 0 - 8.9-18.6 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 87 - QB GLU 390 poor 20 100 20 - 4.0-6.6 HA LEU 87 - QB GLU 90 lone 1 100 80 1 2.5-4.3 HA GLU 41 - QB GLU 90 far 0 68 0 - 5.9-12.1 HA GLU 41 - QB GLU 390 far 0 68 0 - 6.1-12.9 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.7-12.5 HA PRO 38 - QB GLU 90 far 0 60 0 - 8.8-18.1 HA ALA 95 - QB GLU 390 far 0 100 0 - 9.8-13.1 Violated in 3 structures by 0.04 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 8 assignments used, quality = 0.23: QE PHE 47 + QB GLU 390 OK 23 81 33 89 1.2-7.3 402/3.2=64, 98/3.8=51, 314/5.0=22, 425/6.6=12 HZ2 TRP 72 - QB GLU 390 far 11 71 15 - 4.5-8.5 QE PHE 47 - QB GLU 90 far 8 81 10 - 4.3-6.7 H GLU 67 - QB GLU 390 far 7 100 8 - 4.2-8.2 HH2 TRP 72 - QB GLU 390 far 2 99 3 - 5.0-8.0 HH2 TRP 72 - QB GLU 90 far 2 99 3 - 5.0-8.6 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 5.7-8.4 H GLU 67 - QB GLU 90 far 0 100 0 - 8.3-11.9 Violated in 7 structures by 0.60 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 5 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.1-2.7 3.3=100 H GLU 90 - QB GLU 390 poor 10 96 23 46 3.9-5.4 1145/6.6=22, 403/3207=7, 406/1164=6, 1889/6.4=5...(10) H GLY 94 - QB GLU 90 far 0 90 0 - 5.8-8.5 H GLY 94 - QB GLU 390 far 0 90 0 - 7.5-10.2 H ALA 61 - QB GLU 390 far 0 57 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 2 out of 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.1-2.9 4.0=100 H GLN 91 + QB GLU 390 OK 22 100 33 68 4.1-6.1 1156/6.6=36, 413/1164=17, 1159/7.0=11, 1154/6.2=11...(8) 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 4 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.4-2.9 2.9=100 H GLU 90 - HA GLU 390 lone 4 87 30 14 2.9-6.8 3206/2.5=5, 1889/5.9=5, 3.3/374=3, ~374=1 H GLY 94 - HA GLU 90 far 0 97 0 - 4.8-8.6 H GLY 94 - HA GLU 390 far 0 97 0 - 6.7-10.5 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 6 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 91 - HG2 GLN 391 far 7 100 8 - 4.0-6.9 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 7.0-11.1 HB2 LEU 73 - HG2 GLN 91 far 0 76 0 - 8.8-16.5 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 391 far 9 89 10 - 2.4-9.2 HG2 GLN 91 - HG3 GLN 391 far 2 99 3 - 4.0-6.9 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 5.1-9.2 HG3 PRO 112 - HG3 GLN 391 far 0 78 0 - 5.7-14.8 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 5.9-12.6 HG LEU 84 - HG3 GLN 391 far 0 71 0 - 9.2-17.1 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 2.1-2.3 2.5=100 QB GLN 91 + HG3 GLN 391 OK 45 100 55 82 2.7-5.0 3217/8294=18, 378/3.8=13, 3.3/1155=11, 4.0/3224=9...(23) HB3 LEU 87 - HG3 GLN 91 far 2 100 3 - 3.9-10.1 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 5.4-12.0 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 5 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 far 15 100 15 - 2.3-5.3 HB3 LEU 87 - HG2 GLN 91 far 2 99 3 - 3.5-11.1 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 7.1-12.3 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 5.47 A increased from 4.87 A): 2 out of 11 assignments used, quality = 0.93: QD1 LEU 65 + HG2 GLN 91 OK 84 100 85 99 1.7-6.5 2.1/3214=49, 3218/2.5=44, ~3216=40, 2401/5.4=40...(14) QD1 LEU 65 + HG2 GLN 391 OK 57 100 58 100 2.7-4.6 8284=98, ~8294=84, 2.1/8296=54, 3219/3.8=45...(17) QD2 LEU 89 - HG2 GLN 391 poor 16 81 28 71 3.0-11.4 3219/3.8=30, 1154/4.8=19, 3218/2.5=12, 3200/7.7=10...(11) QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 5.7-8.5 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 5.7-9.6 QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 5.8-11.2 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 6.6-11.9 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 7.8-12.1 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.5-14.6 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 5.40 A increased from 4.32 A): 2 out of 5 assignments used, quality = 0.96: QD2 LEU 65 + HG2 GLN 91 OK 91 100 93 98 1.5-5.2 3216/1.8=52, 3217/2.5=49, 2.1/3213=41, 1171/5.4=34...(11) QD2 LEU 65 + HG2 GLN 391 OK 57 100 58 100 1.2-5.3 8294/1.8=100, 2.1/8284=96, 8296=54, 2402/7.7=32...(16) HG2 ARG 44 - HG2 GLN 91 far 2 99 3 - 4.2-13.5 HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 6.1-15.6 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 5.50 A increased from 4.75 A): 2 out of 11 assignments used, quality = 0.95: QD1 LEU 65 + HG3 GLN 391 OK 77 100 78 100 1.2-5.0 8284/1.8=100, 2.1/8294=73, ~8296=47, 3219/3.8=45...(19) QD1 LEU 65 + HG3 GLN 91 OK 77 100 78 99 1.5-5.7 2.1/3216=52, 3213/1.8=44, 3218/2.5=44, 2401/5.4=41...(15) QD2 LEU 89 - HG3 GLN 391 poor 18 92 25 77 3.8-11.5 3219/3.8=30, 1154/4.8=20, 3218/2.5=12, 3200/7.7=12...(13) QD2 LEU 45 - HG3 GLN 91 far 4 76 5 - 5.4-9.0 QD1 LEU 87 - HG3 GLN 91 far 0 95 0 - 5.9-10.2 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.2-9.0 QD1 LEU 87 - HG3 GLN 391 far 0 95 0 - 7.1-11.3 QD2 LEU 45 - HG3 GLN 391 far 0 76 0 - 7.3-11.6 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 8.4-14.7 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 9.3-13.7 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 5.23 A increased from 4.19 A): 2 out of 5 assignments used, quality = 0.90: QD2 LEU 65 + HG3 GLN 91 OK 80 100 83 98 1.9-4.3 3214/1.8=46, 3217/2.5=46, 1171/5.4=32, 2.1/3215=32...(13) QD2 LEU 65 + HG3 GLN 391 OK 50 100 50 100 1.0-5.4 ~8284=75, 8294=72, 8296/1.8=53, 2.1/3215=33...(20) HG2 ARG 44 - HG3 GLN 91 far 5 100 5 - 2.9-11.8 HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 5.6-14.5 Violated in 0 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + QB GLN 91 OK 89 100 90 99 1.8-5.3 2.1/3218=41, 3216/2.5=41, 3214/2.5=39, 1171/4.0=38...(16) QD2 LEU 65 + QB GLN 391 OK 55 100 55 100 1.2-4.4 8294/2.5=91, ~8284=60, 8296/2.5=51, 2402/6.0=44...(21) HG2 ARG 44 - QB GLN 91 far 5 99 5 - 3.9-10.9 HG2 ARG 44 - QB GLN 391 lone 3 99 25 12 3.3-11.9 319/314=7, 291/288=5 Violated in 0 structures by 0.00 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 3 out of 12 assignments used, quality = 0.97: QD1 LEU 65 + QB GLN 91 OK 89 100 90 99 2.2-4.7 2.1/3217=44, 2401/4.0=42, 3213/2.5=32, 1147/6.2=30...(21) QD1 LEU 65 + QB GLN 391 OK 60 100 60 100 1.2-4.2 8284/2.5=84, ~8294=60, 3219/2.5=46, 8289/6.0=45...(22) QD2 LEU 89 + QB GLN 391 OK 24 81 35 86 2.4-9.6 ~1156=52, 3219/2.5=30, 1154/3.4=20, 3200/6.0=12...(13) QD2 LEU 45 - QB GLN 91 far 11 60 18 - 3.6-8.0 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.2-7.5 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 5.5-9.4 QD1 LEU 87 - QB GLN 91 far 0 85 0 - 5.8-8.1 QD1 LEU 87 - QB GLN 391 far 0 85 0 - 6.6-9.3 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 8.5-11.4 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 8.8-11.7 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 2 out of 9 assignments used, quality = 0.58: QD1 LEU 65 + HA GLN 391 OK 42 100 43 98 3.6-5.9 8284/3.8=61, 8289/6.1=38, 292/87=29, 1154/3.0=26...(19) QD2 LEU 89 + HA GLN 391 OK 27 81 43 80 2.9-10.8 ~1156=52, 1154/3.0=20, 3200/6.1=10, 3218/2.5=9...(12) QD1 LEU 65 - HA GLN 91 far 10 100 10 - 4.3-6.5 QD2 LEU 45 - HA GLN 91 far 2 60 3 - 4.1-9.5 QD2 LEU 45 - HA GLN 391 far 0 60 0 - 5.1-11.5 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 5.4-7.9 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 7.1-10.6 QD1 LEU 87 - HA GLN 391 far 0 85 0 - 7.9-10.6 QD1 LEU 84 - HA GLN 391 far 0 85 0 - 9.7-13.6 Violated in 1 structures by 0.00 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 0 out of 9 assignments used, quality = 0.00: HA LEU 62 + HA GLN 391 far 2 65 3 - 4.0-7.6 HA LEU 45 + HA GLN 391 far 0 98 0 - 4.3-11.7 HA LEU 93 + HA GLN 391 far 0 100 0 - 4.3-11.1 HA LEU 45 + HA GLN 91 far 0 98 0 - 4.8-9.7 HA2 GLY 94 + HA GLN 91 far 0 100 0 - 5.0-6.4 HA2 GLY 94 + HA GLN 391 far 0 100 0 - 6.1-8.6 HA LEU 93 + HA GLN 91 far 0 100 0 - 6.2-7.7 HA LEU 62 + HA GLN 91 far 0 65 0 - 7.5-9.2 HA LEU 84 + HA GLN 391 far 0 98 0 - 9.1-13.8 Violated in 17 structures by 0.44 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 1 out of 18 assignments used, quality = 0.30: HA LEU 62 + HG2 GLN 391 OK 30 100 35 85 1.5-6.4 2368/8284=49, 428/4.9=47, 411/7.5=23, 1852/7.7=14 HA LEU 93 - HG2 GLN 391 poor 20 60 33 - 3.3-11.6 HA3 GLY 94 - HG2 GLN 91 poor 15 99 30 52 3.2-8.4 ~446=27, 3309/8.0=18, 7.9/1405=8, ~447=7 HA2 GLY 94 - HG2 GLN 91 poor 15 73 43 49 4.2-8.4 ~446=27, 3305/8.0=13, 7.9/1405=8, ~447=7 HA LEU 62 - HG2 GLN 91 far 13 100 13 - 4.7-8.4 HA ARG 66 - HG2 GLN 391 far 8 85 10 - 4.7-9.2 HA2 GLY 94 - HG2 GLN 391 far 7 73 10 - 4.9-9.1 HA3 GLY 94 - HG2 GLN 391 poor 6 99 23 27 4.5-10.8 ~446=10, 3309/8.4=8, 107/7.7=3, 7.9/1405=3...(6) HA ARG 66 - HG2 GLN 91 far 4 85 5 - 3.8-10.1 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 5.6-14.4 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 5.8-9.8 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 6.0-9.1 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 6.4-11.2 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 7.1-13.2 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 7.2-14.5 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 8.1-14.5 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 8.1-14.4 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 9.8-14.9 Violated in 6 structures by 0.16 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-3.9 3.5=100 HE22 GLN 91 - HG3 GLN 391 poor 20 96 25 82 3.5-7.8 4.0/3211=20, 1.7/3224=18, 1161=16, ~3227=16...(16) 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 4 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 38 100 43 88 3.2-8.3 3227/1.8=24, 4.0/3211=24, 1063=19, 1.7/1161=18...(17) HE22 GLN 105 - HG3 GLN 391 far 0 78 0 - 7.3-18.2 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 8.2-15.1 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 HE22 GLN 91 - HG2 GLN 391 poor 19 96 25 78 3.1-9.0 1.7/3227=21, 1163=15, ~3224=15, 1161/1.8=15...(14) 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 4 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 38 99 48 81 1.6-9.2 1065=21, 3224/1.8=20, 1859/3.8=16, 1.7/1163=14...(15) HE22 GLN 105 - HG2 GLN 391 far 0 92 0 - 6.4-17.7 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.50 A increased from 5.01 A): 2 out of 3 assignments used, quality = 0.85: QD2 LEU 62 + HA PHE 392 OK 68 97 70 100 2.6-5.3 8215/3.7=90, 8216/5.6=60, 1173/3.6=45, 2317/3.0=42...(27) QD2 LEU 62 + HA PHE 92 OK 55 97 58 99 2.2-6.2 8212/3.0=49, 3238/3.0=44, 2317/3.0=39, 147/3.7=38...(23) HB3 ARG 44 - HA PHE 92 far 0 83 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 5.45 A increased from 4.36 A): 2 out of 4 assignments used, quality = 0.95: QD2 LEU 65 + HA PHE 92 OK 91 99 93 100 1.6-5.6 1171/3.0=53, 2.1/2394=51, ~2401=43, ~1170=37...(25) QD2 LEU 65 + HA PHE 392 OK 47 99 48 100 1.7-6.5 281/3240=82, 2402/3.7=80, 2.1/2394=49, 8294/6.8=43...(31) HG2 ARG 44 - HA PHE 92 far 0 100 0 - 7.9-15.3 HG2 ARG 44 - HA PHE 392 far 0 100 0 - 8.3-17.2 Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 2 out of 6 assignments used, quality = 0.50: QD1 LEU 65 + HA PHE 92 OK 30 100 33 93 1.5-4.3 2394=51, 2401/3.0=28, 8285/3.0=23, 2.1/3229=17...(19) QD1 LEU 65 + HA PHE 392 OK 28 100 30 93 2.3-5.2 2394=49, 8289/3.7=45, 8285/3.0=19, 2401/3.0=14...(22) QD2 LEU 89 - HA PHE 392 poor 13 90 25 56 2.1-10.1 ~1167=25, 3200/3.7=12, 3219/5.4=8, 3185/3.0=6...(10) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 4.6-7.6 QD2 LEU 45 - HA PHE 92 far 0 73 0 - 7.6-11.9 QD2 LEU 45 - HA PHE 392 far 0 73 0 - 9.0-14.2 Violated in 4 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 392 far 0 100 0 - 5.6-10.5 QQG VAL 104 + HA PHE 92 far 0 100 0 - 6.0-7.9 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 8.3-9.9 QD1 ILE 100 + HA PHE 392 far 0 98 0 - 8.4-11.3 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 8.7-13.4 QD2 LEU 86 + HA PHE 392 far 0 85 0 - 9.2-13.8 QG2 ILE 100 + HA PHE 392 far 0 60 0 - 9.7-13.8 Violated in 20 structures by 2.53 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.31 A increased from 4.06 A): 2 out of 7 assignments used, quality = 0.95: QB ALA 95 + HA PHE 92 OK 91 98 98 95 1.5-4.4 2.9/449=53, 1716=43, ~426=25, 1177/435=25...(13) QB ALA 95 + HA PHE 392 OK 40 98 48 86 2.1-5.6 3274/5.4=33, 1716=19, 1728/3.0=18, 8163/449=16...(19) QG ARG 48 - HA PHE 92 far 0 92 0 - 4.6-9.0 QG ARG 48 - HA PHE 392 far 0 92 0 - 6.0-11.4 QG ARG 66 - HA PHE 392 far 0 96 0 - 7.0-10.4 QG ARG 66 - HA PHE 92 far 0 96 0 - 7.7-11.6 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 13 assignments used, quality = 0.92: QD1 LEU 65 + HB3 PHE 92 OK 77 99 83 95 1.7-5.1 8288/3.0=41, 8285=38, 2401/4.0=33, 2395/2.4=30...(13) QD1 LEU 65 + HB3 PHE 392 OK 66 99 68 99 1.2-6.3 8289/2.5=85, ~2402=44, 2394/3.0=37, 8285=32...(22) QD2 LEU 89 - HB3 PHE 392 poor 14 76 33 56 2.2-8.1 3200/2.5=20, 3230/3.0=13, 3219/6.0=11, 3185/1.8=10...(8) QD2 LEU 89 - HB3 PHE 92 far 9 76 13 - 2.6-6.3 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 6.0-7.7 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 6.6-9.3 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 7.5-10.6 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 8.6-11.1 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 8.9-11.9 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 9.4-11.5 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 9.6-11.0 QD2 LEU 89 - HB3 PHE 347 far 0 43 0 - 9.9-14.6 Violated in 1 structures by 0.01 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 5.06 A increased from 4.26 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB2 PHE 92 OK 85 100 85 99 2.9-5.2 8285/1.8=53, 8288/3.0=51, 2401/4.0=46, 8286=39...(19) QD2 LEU 89 + HB2 PHE 92 OK 75 90 88 94 2.2-5.4 856/3168=52, 3185=50, 3200/2.4=50, 3198/473=26...(9) QD1 LEU 65 + HB2 PHE 392 OK 65 100 65 100 1.8-6.6 8289/2.5=98, ~2402=62, 2394/3.0=45, 8285/1.8=44...(25) QD2 LEU 89 + HB2 PHE 392 OK 33 90 43 85 1.0-7.8 3200/2.5=30, 3185=20, 3219/6.0=16, 1154/1158=16...(15) QD2 LEU 45 - HB2 PHE 392 far 0 73 0 - 8.4-14.9 QD2 LEU 45 - HB2 PHE 92 far 0 73 0 - 8.4-13.2 QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 9.1-11.6 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 9.3-11.2 Violated in 0 structures by 0.00 A. Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.50 A increased from 5.33 A): 3 out of 13 assignments used, quality = 0.75: QB ALA 95 + HB3 PHE 92 OK 49 73 70 96 3.3-6.2 3232/3.0=50, ~449=43, ~3241=35, 1177/7.0=26...(11) QB ALA 95 + HB3 PHE 392 OK 34 73 50 92 3.4-7.6 ~445=27, 3232/3.0=22, 2.9/3245=22, 3274/6.0=21...(19) QB ALA 43 + HB3 PHE 47 OK 27 47 60 95 4.2-6.4 2504/2508=78, 4.8/1809=48, 1653/7.0=29, 9.0/3236=22 QG ARG 66 - HB3 PHE 347 poor 18 66 28 - 3.4-8.3 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 6.1-9.3 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 6.2-11.0 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.4-8.0 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 6.4-10.4 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 7.3-11.2 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 7.6-10.2 HG LEU 45 - HB3 PHE 347 far 0 36 0 - 8.1-15.4 QB ALA 43 - HB3 PHE 347 far 0 47 0 - 8.1-12.2 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 1 out of 15 assignments used, quality = 0.54: QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 3.7-4.6 677/675=79, 2505/2508=70, 3.4/662=59, 6.1=54...(7) HB2 LEU 65 - HB3 PHE 392 far 15 99 15 - 4.3-9.0 HB2 LEU 65 - HB3 PHE 92 far 12 99 13 - 3.0-7.5 HB2 LEU 93 - HB3 PHE 392 far 12 97 13 - 4.9-7.5 HB2 LEU 93 - HB3 PHE 92 far 5 97 5 - 3.2-6.8 HB2 LEU 65 - HB3 PHE 47 far 5 65 8 - 4.3-8.2 HB3 GLU 113 - HB3 PHE 392 far 0 78 0 - 6.5-12.0 HG LEU 118 - HB3 PHE 392 far 0 99 0 - 6.9-15.2 HB2 LEU 65 - HB3 PHE 347 far 0 65 0 - 7.8-9.8 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.1-11.9 QB ARG 46 - HB3 PHE 347 far 0 54 0 - 8.9-13.9 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 8.9-11.4 HB VAL 104 - HB3 PHE 392 far 0 71 0 - 8.9-14.5 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.0-13.9 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 9.1-12.7 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 9 assignments used, quality = 0.94: QD2 LEU 62 + HB3 PHE 92 OK 80 97 85 98 1.3-6.5 3238/1.8=44, 147/2.4=40, 8212=36, 2317/4.0=28...(16) QD2 LEU 62 + HB3 PHE 392 OK 70 97 73 100 1.4-3.4 8215/2.5=96, 8216/4.4=65, 3238/1.8=37, 1173/4.5=32...(24) HB3 ARG 44 - HB3 PHE 47 poor 18 48 38 - 3.4-6.2 HB3 ARG 44 - HB3 PHE 347 far 0 48 0 - 5.8-10.8 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 8.6-10.8 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 8.8-11.8 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 9.4-11.9 HB3 ARG 44 - HB3 PHE 92 far 0 83 0 - 9.8-13.6 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 2 assignments used, quality = 0.93: QD2 LEU 62 + HB2 PHE 92 OK 79 97 83 99 1.6-5.1 8212/1.8=51, 147/2.4=39, 2317/4.0=27, 2.1/2277=26...(23) QD2 LEU 62 + HB2 PHE 392 OK 65 97 68 100 1.6-4.2 8215/2.5=95, 8216/4.4=64, 8212/1.8=41, 1173/444=36...(28) 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 10 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 1.6-3.2 3.7=100 QD PHE 92 + HA PHE 392 OK 46 100 50 92 1.5-5.5 108=20, 2.4/384=20, 3244/3.0=19, 3248/3.0=19...(21) HZ PHE 92 - HA PHE 392 far 5 71 8 - 3.7-8.7 H LEU 96 - HA PHE 92 far 2 87 3 - 3.6-7.7 H PHE 50 - HA PHE 392 far 0 78 0 - 4.9-11.3 HE22 GLN 59 - HA PHE 392 far 0 100 0 - 5.2-11.6 H PHE 50 - HA PHE 92 far 0 78 0 - 5.7-10.0 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.7-6.5 H LEU 96 - HA PHE 392 far 0 87 0 - 5.9-7.6 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 8.2-12.0 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 4 assignments used, quality = 0.00: QD PHE 50 - HA PHE 392 poor 12 99 30 41 3.3-8.0 278/1716=27, 281/3229=14, 277/1604=5 QD PHE 50 - HA PHE 92 far 2 99 3 - 2.7-8.5 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 7.8-15.2 HD2 HIS 51 - HA PHE 392 far 0 85 0 - 8.7-15.0 Violated in 7 structures by 0.17 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 2 out of 11 assignments used, quality = 0.97: H ALA 95 + HA PHE 92 OK 95 98 98 100 2.6-4.4 449=78, 426/3.0=52, 2.9/3232=51, 431/435=50...(16) H ALA 95 + HA PHE 392 OK 37 98 45 85 2.9-6.2 445/3.7=30, 2.9/3232=22, 439/3.6=19, 449=19...(13) HE21 GLN 59 - HA PHE 392 far 2 100 3 - 4.8-13.0 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 5.2-8.3 HE21 GLN 64 - HA PHE 392 far 0 60 0 - 6.3-10.2 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 6.4-9.0 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 7.0-12.2 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 7.4-12.1 H GLY 57 - HA PHE 392 far 0 99 0 - 7.8-11.9 H PHE 47 - HA PHE 92 far 0 65 0 - 9.2-12.3 H PHE 47 - HA PHE 392 far 0 65 0 - 9.5-15.1 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 6 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 2.5-3.6 3.6=100 H LEU 62 + HA PHE 392 OK 39 90 50 87 1.4-4.0 ~428=36, 4.4/3228=22, 186/3.7=20, 887/2394=16...(18) H LEU 93 + HA PHE 392 OK 33 100 35 95 1.5-6.9 440/3.7=24, 444/384=21, 3249/3.0=20, 4.6/3239=18...(25) H LEU 62 - HA PHE 92 far 9 90 10 - 4.3-5.9 H GLN 64 - HA PHE 392 far 0 99 0 - 4.9-7.2 H GLN 64 - HA PHE 92 far 0 99 0 - 6.2-8.6 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.3-2.8 3.0=100 H PHE 92 + HA PHE 392 OK 26 99 30 88 2.9-5.5 3247/3.0=21, 429/3.0=19, 2401/2394=16, 424/3.7=15...(23) Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 2 out of 7 assignments used, quality = 1.00: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.8 2.4=100 QD PHE 92 + HB3 PHE 392 OK 83 99 88 96 1.4-5.4 3248/1.8=35, 3239/3.0=22, ~3248=19, 129/4.0=19...(22) H LEU 96 - HB3 PHE 92 far 0 98 0 - 5.7-9.8 HE22 GLN 59 - HB3 PHE 392 far 0 96 0 - 6.0-10.8 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 7.2-11.7 H LEU 96 - HB3 PHE 392 far 0 98 0 - 7.5-9.9 QD PHE 92 - HB3 PHE 47 far 0 63 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 2 out of 15 assignments used, quality = 0.71: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.6 4.1=100 H ALA 95 + HB3 PHE 392 OK 24 68 43 83 3.8-8.8 445/2.5=26, 2.9/3235=19, 439/4.5=17, 3241/3.0=16...(13) H ALA 95 - HB3 PHE 92 far 10 68 15 - 4.7-6.5 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 5.7-11.1 HE21 GLN 59 - HB3 PHE 392 far 0 78 0 - 5.7-12.3 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 6.1-9.5 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 6.3-11.1 H PHE 47 - HB3 PHE 347 far 0 62 0 - 7.3-12.3 HE21 GLN 64 - HB3 PHE 392 far 0 96 0 - 7.4-10.9 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 7.9-10.6 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 8.0-13.4 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 8.2-14.4 H ALA 95 - HB3 PHE 347 far 0 38 0 - 8.3-15.0 H ALA 95 - HB3 PHE 47 far 0 38 0 - 9.1-14.0 H GLY 57 - HB3 PHE 392 far 0 73 0 - 9.4-13.7 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 3 out of 10 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 1.8-3.9 444/1.8=93, 4.7=91, 440/2.4=49, 766/6.7=28...(16) H LEU 93 + HB3 PHE 392 OK 39 97 45 90 3.6-6.8 440/2.5=29, 3249/1.8=26, 4.6/3244=21, 3.6/685=20...(20) H LEU 62 + HB3 PHE 392 OK 25 71 45 77 2.1-5.2 4.4/3237=20, 186/2.5=18, ~1852=16, 187/4.4=15...(14) H LEU 62 - HB3 PHE 92 poor 16 71 23 - 2.6-7.3 H GLN 64 - HB3 PHE 392 far 0 90 0 - 5.0-8.3 H GLN 64 - HB3 PHE 92 far 0 90 0 - 5.7-10.6 H GLN 64 - HB3 PHE 347 far 0 54 0 - 6.7-8.3 H GLN 64 - HB3 PHE 47 far 0 54 0 - 7.0-10.9 H LEU 93 - HB3 PHE 347 far 0 61 0 - 9.7-16.5 H LEU 62 - HB3 PHE 47 far 0 40 0 - 9.8-12.3 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.2-3.2 4.0=100 H PHE 92 + HB3 PHE 392 OK 61 99 70 88 2.5-6.8 429/1.8=26, 424/2.5=21, 3.0/685=18, 4.5/3244=17...(18) H PHE 92 - HB3 PHE 347 far 0 63 0 - 7.7-12.6 H PHE 92 - HB3 PHE 47 far 0 63 0 - 8.4-12.0 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 = 1.00: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.6 2.4=100 QD PHE 92 + HB2 PHE 392 OK 82 99 85 97 2.1-4.7 3244/1.8=35, 440/444=22, 3239/3.0=22, 3.7/384=20...(28) H LEU 96 - HB2 PHE 92 far 0 98 0 - 5.8-9.8 HE22 GLN 59 - HB2 PHE 392 far 0 96 0 - 6.0-11.8 H LEU 96 - HB2 PHE 392 far 0 98 0 - 7.3-10.1 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.5-12.6 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.98: H LEU 93 + HB2 PHE 92 OK 96 97 100 100 1.8-3.2 444=95, 440/2.4=48, 3246/1.8=45, 4.6/429=36...(24) H LEU 93 + HB2 PHE 392 OK 54 97 63 89 3.2-5.8 440/2.5=28, 4.6/3248=20, 3.6/384=20, 3246/1.8=18...(21) H LEU 62 - HB2 PHE 392 poor 17 71 30 79 3.6-6.4 4.4/3238=19, 186/2.5=17, 4.4/2277=15, ~1852=15...(14) H LEU 62 - HB2 PHE 92 far 2 71 3 - 4.1-7.7 H GLN 64 - HB2 PHE 392 far 0 90 0 - 6.7-9.8 H GLN 64 - HB2 PHE 92 far 0 90 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.93: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.4-3.2 4.0=99, 4.6/444=44, 413/1158=39, 129/2.4=36...(15) H PHE 92 + HB2 PHE 392 OK 38 89 48 90 2.0-5.6 3247/1.8=27, 429=22, 129/2.5=21, 3.0/384=20...(18) 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 6 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.9-3.1 3.1=100 QD2 LEU 93 - HB3 LEU 393 far 2 99 3 - 3.3-8.2 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 4.1-11.8 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 4.2-8.8 QD1 LEU 45 - HB3 LEU 393 far 0 60 0 - 8.6-18.0 QD1 LEU 45 - HB3 LEU 93 far 0 60 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 4 out of 7 assignments used, quality = 0.97: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-3.2 3.1=100 QB ALA 115 + QD1 LEU 393 OK 29 78 50 73 1.2-7.0 4.9/3287=23, 2.9/3299=16, 6.2/3273=15, ~3293=14...(12) HB3 LEU 93 + QD1 LEU 393 OK 28 93 48 63 1.7-8.2 3283/1179=23, 3254=21, 1.8/395=16, 2.9/390=11...(9) QB ALA 115 + QD1 LEU 93 OK 24 78 58 53 1.6-4.9 1682/3270=21, 3253/2.1=15, 2.9/3299=10, 1687/3296=10...(8) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 5.7-10.1 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 5.9-9.2 HB3 LEU 45 - QD1 LEU 393 far 0 99 0 - 8.7-17.5 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 3 out of 7 assignments used, quality = 0.96: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 1.9-3.1 3.1=100 QB ALA 115 + QD2 LEU 93 OK 32 78 73 57 1.5-5.0 1682/3266=23, 1687/3289=14, 1688/3290=13, 3252/2.1=8...(9) QB ALA 115 + QD2 LEU 393 OK 21 78 45 59 1.8-8.6 2.9/3293=19, 4.9/3288=18, 1684/2.1=11, ~3299=10...(8) HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 3.3-8.2 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 4.8-10.3 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 5.0-10.6 HB3 LEU 45 - QD2 LEU 393 far 0 99 0 - 7.9-18.3 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-3.2 3.1=100 QD1 LEU 93 + HB3 LEU 393 OK 29 99 48 61 1.7-8.2 1179/1178=23, 395/1.8=16, 3252=15, 390/2.9=11...(9) QD1 LEU 118 - HB3 LEU 393 far 2 98 3 - 3.2-14.8 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 4.6-16.2 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 4.8-11.8 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 4.9-9.9 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.8-10.6 HB3 LEU 96 - HB3 LEU 393 far 0 81 0 - 7.6-11.1 Violated in 0 structures by 0.00 A. Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 1 out of 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 PRO 112 - HB3 LEU 393 far 0 60 0 - 3.3-11.4 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 3.7-17.9 HB2 LEU 93 - HB3 LEU 393 far 0 99 0 - 4.2-7.8 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 5.0-16.5 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 5.7-11.8 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.9-9.9 HB3 GLU 113 - HB3 LEU 393 far 0 85 0 - 6.1-17.5 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.9-9.6 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 7.0-12.2 HB2 LEU 65 - HB3 LEU 393 far 0 98 0 - 7.4-11.6 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 8.4-12.5 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.6-15.7 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 8.9-12.2 HB3 ARG 103 - HB3 LEU 393 far 0 81 0 - 9.6-19.3 QB ARG 46 - HB3 LEU 393 far 0 95 0 - 9.9-19.1 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 9 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 109 - HB3 LEU 393 far 5 100 5 - 2.5-16.7 HG LEU 93 - HB3 LEU 393 far 2 100 3 - 3.1-8.7 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 5.0-16.5 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 5.7-11.8 HB2 GLU 113 - HB3 LEU 393 far 0 71 0 - 6.2-16.7 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 6.8-10.7 HB2 ARG 103 - HB3 LEU 393 far 0 100 0 - 9.3-19.5 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 9.8-15.6 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 7 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 93 - HB2 LEU 393 far 0 100 0 - 4.2-7.8 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 5.8-9.5 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 6.4-11.4 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.2-12.8 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 7.3-11.0 HB3 LEU 45 - HB2 LEU 393 far 0 81 0 - 9.0-19.2 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + HB2 LEU 93 far 2 100 3 - 5.0-6.7 QD1 LEU 96 + HB2 LEU 393 far 0 100 0 - 5.2-9.4 Violated in 15 structures by 0.81 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.26: QD2 LEU 96 + HA LEU 93 OK 26 99 28 95 3.9-6.4 2.1/3261=83, ~3357=38, 153/6.3=16, 3349/8.3=13...(9) QD2 LEU 96 - HA LEU 393 far 7 99 8 - 3.9-8.3 Violated in 11 structures by 0.38 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 4.39 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 96 + HA LEU 93 OK 85 100 95 90 2.7-4.5 2.1/3260=65, 3357/2.9=44, 1181/3.6=19, 1201/1865=11...(10) QD1 LEU 96 - HA LEU 393 far 2 100 3 - 4.3-7.7 Violated in 2 structures by 0.03 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 93 - HG LEU 393 far 8 100 8 - 3.1-8.7 ?HB3 LEU 73 - QG PRO 375 far 4 75 5 - 3.0-8.6 HG LEU 62 - HG LEU 393 far 0 73 0 - 5.7-11.9 HG LEU 62 - HG LEU 93 far 0 73 0 - 6.5-12.2 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 9.7-14.2 HB3 LEU 65 - HG LEU 393 far 0 83 0 - 9.8-12.7 HB3 LEU 45 - HG LEU 393 far 0 81 0 - 9.9-21.0 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 HG LEU 73 - QG PRO 375 far 10 96 10 - 1.5-9.4 ?HB3 LEU 73 - QG PRO 375 far 2 94 3 - 3.0-8.6 QD1 LEU 89 - HG LEU 393 far 2 87 3 - 2.9-11.9 QD1 LEU 89 - HG LEU 93 far 2 87 3 - 3.2-8.9 HG LEU 73 - QG PRO 75 far 0 96 0 - 3.5-7.5 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 3.8-7.7 QD1 LEU 45 - HG LEU 393 far 0 78 0 - 9.0-19.9 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 4 87 5 - 3.0-8.6 QD1 LEU 86 + QG PRO 375 far 0 63 0 - 4.9-11.3 QD1 LEU 86 + QG PRO 75 far 0 63 0 - 8.1-10.2 QD1 LEU 86 + HG LEU 93 far 0 68 0 - 10.0-15.0 Violated in 20 structures by 2.59 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HG LEU 93 far 15 100 15 - 3.7-7.0 ?HB3 LEU 73 + QG PRO 375 far 11 71 15 - 3.0-8.6 QD1 LEU 96 + HG LEU 393 far 0 100 0 - 5.7-9.8 Violated in 19 structures by 0.71 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 15 assignments used, quality = 0.21: HG3 PRO 109 + QD2 LEU 93 OK 21 100 28 75 2.0-5.2 3270/2.1=57, ~3275=36, 1682/3253=8 HG3 PRO 109 - QD2 LEU 393 far 5 100 5 - 1.7-11.0 HG LEU 89 - QD2 LEU 93 far 2 83 3 - 3.6-8.5 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 4.1-10.5 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 4.3-12.3 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 5.0-9.6 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 5.9-10.0 HB2 ARG 108 - QD2 LEU 393 far 0 96 0 - 7.5-15.1 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 8.1-14.1 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 8.6-11.5 HB2 LEU 86 - QD2 LEU 393 far 0 95 0 - 8.8-14.0 HB2 LEU 45 - QD2 LEU 393 far 0 100 0 - 9.3-18.7 HG3 ARG 103 - QD2 LEU 393 far 0 99 0 - 9.3-16.2 QB LEU 84 - QD2 LEU 93 far 0 100 0 - 9.9-14.7 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 9.9-15.3 Violated in 13 structures by 0.88 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 17 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 93 - QD2 LEU 393 far 13 100 13 - 2.4-7.3 HG LEU 118 - QD2 LEU 393 far 7 100 8 - 1.5-14.1 HB3 GLU 113 - QD2 LEU 393 far 5 96 5 - 2.9-15.7 HB3 GLN 101 - QD2 LEU 93 far 2 83 3 - 3.4-6.9 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 3.5-10.7 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 3.6-7.7 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 4.7-8.8 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 6.8-17.5 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.8-10.6 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 7.5-11.6 HB3 ARG 103 - QD2 LEU 393 far 0 93 0 - 7.7-14.5 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 7.7-11.6 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.0-12.3 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 8.0-11.0 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 8.3-12.3 HB3 GLU 125 - QD2 LEU 393 far 0 100 0 - 9.6-22.0 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 13 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 393 far 5 92 5 - 1.6-12.7 HB2 GLU 113 - QD2 LEU 393 far 0 97 0 - 3.4-15.1 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 3.8-7.1 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 3.8-7.7 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.0-11.2 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 7.1-10.4 HB2 ARG 103 - QD2 LEU 393 far 0 97 0 - 7.4-15.3 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 7.7-11.7 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 8.7-15.9 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 9.0-12.3 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 9.1-13.2 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.74 A increased from 3.99 A): 1 out of 10 assignments used, quality = 0.62: QG GLN 105 + QD2 LEU 93 OK 62 68 93 98 1.9-4.8 2.3/1231=67, 2.3/1342=52, 3.3/3278=51, ~3297=42...(6) HG2 GLN 101 - QD2 LEU 93 far 10 100 10 - 4.0-7.4 HG2 GLU 114 - QD2 LEU 393 far 9 90 10 - 3.7-15.3 HB2 PRO 58 - QD2 LEU 393 far 2 85 3 - 3.8-9.0 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 5.5-9.6 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 6.3-9.8 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 6.6-9.1 HG2 GLN 101 - QD2 LEU 393 far 0 100 0 - 7.0-11.5 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 8.1-12.0 HG3 GLU 60 - QD2 LEU 393 far 0 83 0 - 9.5-12.9 Violated in 2 structures by 0.01 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 13 assignments used, quality = 0.39: HG3 PRO 109 + QD1 LEU 93 OK 39 100 45 86 1.8-6.0 3266/2.1=60, 2.3/3275=50, 3681=26, 1682/3252=4 HG3 PRO 109 - QD1 LEU 393 poor 12 100 35 36 1.8-9.3 1262/1265=18, 3681=10, 2.3/3272=8, 1682/3252=5 HG LEU 89 - QD1 LEU 93 far 0 83 0 - 3.7-8.9 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 4.4-9.8 HB2 ARG 108 - QD1 LEU 393 far 0 96 0 - 6.2-13.9 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.4-10.3 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 6.6-9.1 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 6.9-10.4 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.1-11.9 HB2 LEU 86 - QD1 LEU 393 far 0 95 0 - 8.4-12.3 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 9.6-13.2 HB2 LEU 45 - QD1 LEU 393 far 0 100 0 - 9.8-18.6 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 10.0-14.3 Violated in 14 structures by 1.34 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 2 out of 16 assignments used, quality = 0.95: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 1.9-2.7 3.1=92, 4.0/766=28, ~3253=22, ~391=21...(9) HB2 LEU 93 + QD1 LEU 393 OK 22 95 40 58 1.5-7.4 4.6/1179=18, 395=15, 1.8/3254=13, 2.9/390=9...(11) HG LEU 118 - QD1 LEU 393 far 5 98 5 - 1.7-12.0 HB3 GLU 113 - QD1 LEU 393 far 0 71 0 - 3.6-13.5 HB VAL 104 - QD1 LEU 93 far 0 78 0 - 3.9-8.3 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 3.9-10.1 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.2-8.6 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 5.2-11.1 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.1-11.7 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.1-11.8 HB2 LEU 65 - QD1 LEU 393 far 0 100 0 - 7.5-11.7 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 7.5-11.9 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.7-11.9 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.1-14.2 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 8.3-15.7 HB3 ARG 103 - QD1 LEU 393 far 0 65 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 11 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 poor 11 92 38 33 1.3-10.9 3702/1265=14, 2.3/3270=12, 3704/3299=9, 1684/3252=2 HG LEU 93 - QD1 LEU 393 far 5 98 5 - 3.0-6.9 HB2 GLU 113 - QD1 LEU 393 far 0 97 0 - 3.2-12.8 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 3.2-8.1 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 6.4-11.1 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 8.3-12.0 HB2 ARG 103 - QD1 LEU 393 far 0 97 0 - 8.9-14.0 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 9.2-12.9 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 9.3-16.2 HB3 GLU 60 - QD1 LEU 93 far 0 100 0 - 10.0-14.8 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 9 assignments used, quality = 0.35: HG2 GLU 114 + QD1 LEU 393 OK 35 90 43 91 2.9-13.2 3879=53, 1.8/3876=42, 4.0/3287=40, 1259/1265=27...(7) QG GLN 105 - QD1 LEU 93 far 7 68 10 - 3.1-5.2 HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 4.7-9.7 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.7-10.0 HG2 GLN 101 - QD1 LEU 93 far 0 100 0 - 6.1-8.2 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 6.3-8.4 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 6.5-9.5 HG2 GLN 101 - QD1 LEU 393 far 0 100 0 - 7.0-11.6 HG3 GLU 60 - QD1 LEU 93 far 0 83 0 - 9.9-15.8 Violated in 15 structures by 5.48 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 1 out of 4 assignments used, quality = 0.22: QB ALA 95 + HA LEU 393 OK 22 100 33 68 3.2-7.8 1177/3.6=14, 2.9/1865=11, 1716/5.4=11, ~439=10...(15) QB ALA 95 - HA LEU 93 far 0 100 0 - 4.6-6.4 QG ARG 48 - HA LEU 393 far 0 100 0 - 4.7-13.8 QG ARG 48 - HA LEU 93 far 0 100 0 - 6.2-12.2 Violated in 7 structures by 0.96 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.21: HD3 PRO 109 + QD1 LEU 93 OK 21 87 30 81 3.4-6.7 2.3/3270=62, ~3266=47, 5.6/1257=4 HD3 PRO 109 - QD1 LEU 393 far 11 87 13 - 4.0-10.4 Violated in 18 structures by 1.39 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 109 + QD2 LEU 93 poor 19 71 28 - 2.2-5.8 HD3 PRO 109 + QD2 LEU 393 far 2 71 3 - 4.0-11.8 Violated in 14 structures by 1.03 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.44: HA PHE 92 + HB2 LEU 93 OK 44 63 75 94 4.8-6.0 6.1=73, 6.4/3271=42, 6.8/3280=30, 3.7/144=23...(6) HA PHE 92 - HB2 LEU 393 poor 13 63 33 62 3.1-7.9 6.4/395=13, 6.8/3280=12, 1716/7.8=10, 3239/6.7=9...(11) HA GLU 90 - HB2 LEU 93 lone 2 89 35 8 2.8-8.0 8.4/144=7 HB3 SER 111 - HB2 LEU 393 far 2 65 3 - 4.9-15.1 HA GLU 90 - HB2 LEU 393 far 0 89 0 - 6.2-10.0 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 8.8-12.7 Violated in 7 structures by 0.06 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 1 out of 18 assignments used, quality = 0.32: HA GLN 105 + QD2 LEU 93 OK 32 93 48 73 2.3-6.1 3.3/3269=38, 3.0/3295=30, 5.4/1231=22, 5.4/1342=18 HA ALA 115 - QD2 LEU 393 poor 19 76 25 - 1.2-12.0 HA PRO 112 - QD2 LEU 393 poor 16 83 40 48 1.9-10.4 3279/2.1=28, 3804/3293=17, 1037/3.1=5, 442/4.7=4...(7) HA ALA 115 - QD2 LEU 93 far 9 76 13 - 3.5-6.4 HA GLN 91 - QD2 LEU 393 far 5 97 5 - 1.9-10.9 HA PRO 112 - QD2 LEU 93 far 2 83 3 - 3.6-7.5 HA LEU 89 - QD2 LEU 93 far 2 73 3 - 3.5-7.8 HA GLN 59 - QD2 LEU 393 far 0 100 0 - 4.9-11.3 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.3-7.2 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 5.4-9.1 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 5.4-9.9 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 5.6-16.5 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 6.1-10.5 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 6.1-11.5 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 7.7-12.2 QA GLY 106 - QD2 LEU 393 far 0 99 0 - 7.8-13.2 HA ARG 46 - QD2 LEU 393 far 0 81 0 - 9.3-18.7 QA GLY 127 - QD2 LEU 393 far 0 99 0 - 9.8-22.2 Violated in 14 structures by 1.04 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 1 out of 17 assignments used, quality = 0.26: HA PRO 112 + QD1 LEU 393 OK 26 99 43 62 1.8-8.1 3278/2.1=21, 5.9/1265=19, 3743=16, 3804/3299=16...(8) HA PRO 112 - QD1 LEU 93 far 15 99 15 - 2.5-7.2 HA PHE 92 - QD1 LEU 393 poor 13 83 25 63 3.2-8.6 435/1179=25, 3.6/3300=12, 3.7/3296=10, 442/766=8...(12) HA GLN 91 - QD1 LEU 393 poor 11 100 33 34 2.4-11.2 1861/1179=15, 1863/766=10, 6.9/3300=5, 6.7/3296=5...(6) HB3 SER 111 - QD1 LEU 393 poor 7 81 25 33 2.2-12.1 3.8/1265=33 HA GLN 105 - QD1 LEU 93 far 0 100 0 - 4.1-6.2 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 4.7-6.9 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 5.4-10.0 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 5.8-10.3 HA GLN 91 - QD1 LEU 93 far 0 100 0 - 5.8-7.2 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 6.8-10.3 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 6.9-15.3 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 6.9-11.4 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 7.2-9.2 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 7.7-12.4 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 8.6-14.3 QA GLY 127 - QD1 LEU 393 far 0 100 0 - 9.8-21.3 Violated in 14 structures by 2.46 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.6-4.3 1178/1.8=88, 4.6=86, 422/4.0=47, 5.0/3271=40...(14) H GLY 94 + HB2 LEU 393 OK 40 100 43 95 2.8-8.8 1179/3.1=65, 1176=25, 2.9/392=20, 1180/3.1=18...(16) H ALA 117 - HB2 LEU 393 far 2 95 3 - 4.3-14.7 H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.0-8.6 H GLU 90 - HB2 LEU 393 far 0 68 0 - 5.7-10.4 H ALA 61 - HB2 LEU 393 far 0 90 0 - 7.6-10.4 H ALA 117 - HB2 LEU 93 far 0 95 0 - 8.8-12.7 H ALA 61 - HB2 LEU 93 far 0 90 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.95: H LEU 93 + HB2 LEU 93 OK 95 100 95 100 2.1-4.1 4.0=100 H LEU 93 - HB2 LEU 393 far 0 100 0 - 4.4-7.2 H LEU 62 - HB2 LEU 393 far 0 93 0 - 6.7-9.4 H LEU 62 - HB2 LEU 93 far 0 93 0 - 7.8-10.7 H GLN 64 - HB2 LEU 393 far 0 100 0 - 9.9-12.8 Violated in 1 structures by 0.01 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.94: H LEU 93 + HB3 LEU 93 OK 94 99 95 100 3.0-3.4 765=98, 766/3.1=59, 767/3.1=50, 4.5/1178=37...(16) H LEU 93 - HB3 LEU 393 far 0 99 0 - 4.1-7.1 H LEU 62 - HB3 LEU 393 far 0 78 0 - 7.5-9.6 H LEU 62 - HB3 LEU 93 far 0 78 0 - 9.2-11.3 Violated in 2 structures by 0.02 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 5 assignments used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.1-3.8 1178=97, 1176/1.8=59, 4.5/765=51, 1180/3.1=35...(13) H GLY 94 - HB3 LEU 393 poor 20 99 20 - 3.8-8.1 H ALA 117 - HB3 LEU 393 far 8 81 10 - 3.3-16.1 H ALA 61 - HB3 LEU 393 far 0 99 0 - 8.0-10.4 H ALA 117 - HB3 LEU 93 far 0 81 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 5.50 A increased from 4.60 A): 2 out of 6 assignments used, quality = 0.73: QD PHE 92 + HG LEU 93 OK 66 83 80 100 2.2-5.9 3289/2.1=92, 3296/2.1=62, 1864/389=51, ~3290=46...(11) QD PHE 92 + HG LEU 393 OK 20 83 28 88 4.9-7.5 1864/389=25, 3296/2.1=25, ~3290=21, 440/5.2=19...(16) HE22 GLN 59 - HG LEU 393 far 2 73 3 - 3.8-16.9 H LEU 96 - HG LEU 93 far 0 100 0 - 5.9-10.6 H LEU 96 - HG LEU 393 far 0 100 0 - 6.3-10.9 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 8.0-15.4 Violated in 2 structures by 0.02 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: H LEU 93 + HG LEU 93 poor 20 99 20 - 3.0-4.8 H LEU 93 + HG LEU 393 far 0 99 0 - 4.7-9.1 H LEU 62 + HG LEU 393 far 0 78 0 - 8.0-11.2 H LEU 62 + HG LEU 93 far 0 78 0 - 8.9-12.4 Violated in 14 structures by 0.52 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.99 A increased from 4.70 A): 3 out of 6 assignments used, quality = 0.93: H VAL 77 + QG PRO 75 OK 86 90 100 96 2.9-5.0 294/4.8=62, 304/2.2=59, 7.1=34, 2763/7.9=24...(6) H GLY 94 + HG LEU 93 OK 29 73 40 100 4.3-5.6 3.6/389=76, 5.5=76, 1178/3.0=66, 1176/3.0=46...(11) H GLY 94 + HG LEU 393 OK 27 73 40 94 1.8-10.3 1179/2.1=71, 1180/2.1=21, 1176/3.0=18, 2.9/874=16...(14) H VAL 77 - QG PRO 375 far 9 90 10 - 4.7-9.4 H ALA 61 - HG LEU 393 far 0 95 0 - 8.3-12.1 H ALA 61 - HG LEU 93 far 0 95 0 - 9.8-14.6 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 11 assignments used, quality = 0.40: HA GLU 114 + QD1 LEU 393 OK 40 92 48 91 2.6-12.7 4.0/3273=52, 3288/2.1=51, 502/3876=31, 3.6/3299=25...(8) HA ALA 102 - QD1 LEU 93 far 0 57 0 - 5.8-9.1 HA GLU 114 - QD1 LEU 93 far 0 92 0 - 5.9-10.0 HD2 PRO 58 - QD1 LEU 393 far 0 97 0 - 7.2-12.0 HA GLU 85 - QD1 LEU 93 far 0 60 0 - 8.6-13.4 HA ALA 63 - QD1 LEU 93 far 0 100 0 - 9.1-13.7 HA GLU 85 - QD1 LEU 393 far 0 60 0 - 9.1-13.3 HD2 PRO 58 - QD1 LEU 93 far 0 97 0 - 9.3-12.3 HA ALA 102 - QD1 LEU 393 far 0 57 0 - 9.4-12.5 HA ALA 63 - QD1 LEU 393 far 0 100 0 - 9.6-11.9 HA TYR 52 - QD1 LEU 393 far 0 100 0 - 9.9-13.7 Violated in 13 structures by 5.18 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 1 out of 10 assignments used, quality = 0.38: HA GLU 114 + QD2 LEU 393 OK 38 100 45 84 2.7-14.9 3287/2.1=65, 3.6/3293=39, ~3880=9, 4.9/3253=8...(6) HA LEU 96 - QD2 LEU 93 far 0 83 0 - 5.9-9.9 HD2 PRO 58 - QD2 LEU 393 far 0 100 0 - 6.2-12.2 HA GLU 114 - QD2 LEU 93 far 0 100 0 - 6.4-10.4 HA LEU 96 - QD2 LEU 393 far 0 83 0 - 7.2-10.8 HD2 PRO 58 - QD2 LEU 93 far 0 100 0 - 7.9-12.6 HA ALA 63 - QD2 LEU 393 far 0 92 0 - 8.0-13.1 HA GLU 85 - QD2 LEU 93 far 0 95 0 - 8.5-14.1 HA TYR 52 - QD2 LEU 393 far 0 92 0 - 8.7-12.2 HA ALA 63 - QD2 LEU 93 far 0 92 0 - 9.9-13.9 Violated in 13 structures by 6.32 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 4.43 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.83: QD PHE 92 + QD2 LEU 93 OK 83 96 88 99 1.9-4.9 149=70, 4.6/3294=47, 3296/2.1=46, 2.2/3290=46...(14) HE22 GLN 59 - QD2 LEU 393 far 16 90 18 - 3.1-14.5 QD PHE 92 - QD2 LEU 393 far 10 96 10 - 4.2-6.4 H LEU 96 - QD2 LEU 93 far 2 100 3 - 4.5-7.7 H LEU 96 - QD2 LEU 393 far 0 100 0 - 5.0-9.2 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 6.7-12.0 Violated in 1 structures by 0.03 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.69 A increased from 4.42 A): 2 out of 5 assignments used, quality = 0.88: QE PHE 92 + QD2 LEU 93 OK 81 100 83 99 1.8-6.0 2.2/3289=80, ~3296=35, 6.4/3294=33, ~3284=32...(12) QE PHE 92 + QD2 LEU 393 OK 37 100 48 79 3.0-7.5 130/4.8=48, ~3296=14, 112/3.7=11, ~3284=10...(11) QD PHE 50 - QD2 LEU 393 far 0 65 0 - 7.6-10.8 HD2 HIS 51 - QD2 LEU 393 far 0 93 0 - 7.9-16.6 QD PHE 50 - QD2 LEU 93 far 0 65 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A): 3 out of 10 assignments used, quality = 0.77: HE21 GLN 101 + QD2 LEU 93 OK 54 92 93 64 1.9-6.0 455/6.2=31, 1865/391=24, 1199/3.1=23, 3307/6.2=8 H ALA 95 + QD2 LEU 93 OK 31 78 40 98 4.4-6.6 431/5.0=64, 6.6/391=50, 439/3294=40, 7.5=39...(8) H ALA 95 + QD2 LEU 393 OK 28 78 43 84 3.2-9.2 431/1180=22, 439/4.7=20, 3.4/881=19, 445/6.6=15...(12) HE21 GLN 59 - QD2 LEU 393 poor 20 87 23 - 3.4-15.4 HE21 GLN 101 - QD2 LEU 393 far 5 92 5 - 5.0-9.0 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 6.3-11.7 H LEU 122 - QD2 LEU 393 far 0 98 0 - 6.8-17.4 H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.0-12.2 H GLY 57 - QD2 LEU 393 far 0 83 0 - 9.6-13.5 H PHE 47 - QD2 LEU 393 far 0 93 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 3 out of 8 assignments used, quality = 0.97: H GLY 94 + QD2 LEU 93 OK 92 99 93 100 3.6-4.9 5.0=85, 3.6/391=80, 1178/3.1=76, 4.5/3294=53...(14) H GLY 94 + QD2 LEU 393 OK 47 99 48 98 2.9-8.9 1179/2.1=86, 1180=32, 1176/3.1=21, 2.9/881=18...(17) H ALA 117 + QD2 LEU 393 OK 20 81 50 50 1.9-14.3 577/3288=29, 7.7/3293=16, 3298/2.1=10, 6.2/3253=6 H ALA 117 - QD2 LEU 93 far 0 81 0 - 5.5-8.5 H ALA 61 - QD2 LEU 393 far 0 99 0 - 7.3-10.2 H ALA 61 - QD2 LEU 93 far 0 99 0 - 7.7-11.4 H ARG 123 - QD2 LEU 393 far 0 76 0 - 8.4-17.9 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.44: H ALA 115 + QD2 LEU 393 OK 44 97 50 90 1.3-11.9 3.6/3288=62, 3299/2.1=40, 3804/3278=15, ~1684=14...(11) H ALA 115 - QD2 LEU 93 poor 16 97 23 76 3.5-7.8 3698/3266=50, 3299/2.1=26, 2.9/3253=20, ~3252=8...(6) H VAL 104 - QD2 LEU 93 far 2 99 3 - 4.6-7.7 H GLY 121 - QD2 LEU 393 far 0 99 0 - 5.2-16.7 H VAL 104 - QD2 LEU 393 far 0 99 0 - 5.8-12.8 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.6-11.8 H GLY 128 - QD2 LEU 393 far 0 87 0 - 9.0-23.9 Violated in 13 structures by 4.40 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.28 A increased from 4.03 A): 1 out of 7 assignments used, quality = 0.92: H LEU 93 + QD2 LEU 93 OK 92 100 93 100 1.9-4.2 766/2.1=87, 767=85, 2.9/391=80, 765/3.1=71...(17) H LEU 93 - QD2 LEU 393 far 0 100 0 - 4.9-8.2 H LEU 62 - QD2 LEU 393 far 0 93 0 - 5.8-9.2 H LEU 62 - QD2 LEU 93 far 0 93 0 - 6.5-10.1 H GLN 64 - QD2 LEU 393 far 0 100 0 - 8.7-11.3 HE1 HIS 51 - QD2 LEU 393 far 0 73 0 - 9.5-17.7 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.50 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.72: H GLN 105 + QD2 LEU 93 OK 72 98 78 95 3.1-6.1 4.4/3269=65, 3.0/3278=63, 6.5/1231=41, 6.5/1342=35 H GLN 105 - QD2 LEU 393 far 0 98 0 - 6.0-11.7 H GLU 60 - QD2 LEU 393 far 0 97 0 - 6.8-12.1 H GLU 60 - QD2 LEU 93 far 0 97 0 - 8.7-12.6 Violated in 6 structures by 0.09 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 2 out of 6 assignments used, quality = 0.91: QD PHE 92 + QD1 LEU 93 OK 86 96 90 100 1.7-5.0 149/2.1=95, 4.6/766=61, 3284/2.1=46, 1864/3.9=42...(15) QD PHE 92 + QD1 LEU 393 OK 34 96 38 95 3.3-5.4 432/1179=27, 440/766=24, 1864/3.7=21, ~3290=17...(24) HE22 GLN 59 - QD1 LEU 393 far 2 90 3 - 3.9-12.8 H LEU 96 - QD1 LEU 393 far 0 100 0 - 5.5-9.8 H LEU 96 - QD1 LEU 93 far 0 100 0 - 5.6-9.1 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 6.8-13.3 Violated in 0 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.50 A increased from 5.24 A): 1 out of 4 assignments used, quality = 0.44: HE21 GLN 105 + QD1 LEU 93 OK 44 99 45 99 3.6-5.8 1342/2.1=78, ~1231=68, ~3269=65, 1.7/1230=42 HE21 GLN 105 - QD1 LEU 393 far 0 99 0 - 6.6-9.9 QD PHE 47 - QD1 LEU 393 far 0 99 0 - 8.0-13.1 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 9.0-12.5 Violated in 15 structures by 0.13 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.48 A increased from 4.62 A): 3 out of 6 assignments used, quality = 1.00: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.2-5.4 5.0=100 H GLY 94 + QD1 LEU 393 OK 50 99 50 100 1.3-8.7 1179=88, 1180/2.1=30, 1176/3.1=25, 2.9/877=23...(24) H ALA 117 + QD1 LEU 393 OK 29 81 50 72 1.9-12.3 577/3287=55, 7.7/3299=19, 3292/2.1=12, 1295/3252=11 H ALA 117 - QD1 LEU 93 far 0 81 0 - 5.6-10.5 H ALA 61 - QD1 LEU 93 far 0 99 0 - 7.8-12.1 H ALA 61 - QD1 LEU 393 far 0 99 0 - 8.5-10.3 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 7 assignments used, quality = 0.66: H ALA 115 + QD1 LEU 393 OK 50 100 50 100 1.0-9.8 3.6/3287=74, 4.9/3273=60, 3293/2.1=59, 566/1265=48...(19) H ALA 115 + QD1 LEU 93 OK 32 100 45 71 2.9-7.3 3698/3270=34, 3293/2.1=22, ~3253=15, 2.9/3252=13...(8) H VAL 104 - QD1 LEU 93 far 0 90 0 - 6.0-9.0 H GLY 121 - QD1 LEU 393 far 0 90 0 - 7.0-15.2 H VAL 104 - QD1 LEU 393 far 0 90 0 - 7.2-11.4 H GLY 121 - QD1 LEU 93 far 0 90 0 - 8.3-14.1 H GLY 128 - QD1 LEU 393 far 0 97 0 - 9.1-22.7 Violated in 13 structures by 0.97 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.69 A increased from 4.17 A): 2 out of 6 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.3-4.8 4.7=100 H LEU 93 + QD1 LEU 393 OK 45 100 48 94 2.6-7.2 4.5/1179=48, 2.9/390=20, 4.0/395=18, 765/3254=17...(21) H LEU 62 - QD1 LEU 393 far 0 93 0 - 7.0-9.3 H LEU 62 - QD1 LEU 93 far 0 93 0 - 7.1-10.6 H GLN 64 - QD1 LEU 393 far 0 100 0 - 9.7-12.1 H GLN 64 - QD1 LEU 93 far 0 100 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 0 out of 4 assignments used, quality = 0.00: H GLN 105 + QD1 LEU 93 far 9 71 13 - 4.5-7.0 H GLN 105 + QD1 LEU 393 far 0 71 0 - 6.6-10.3 H GLU 60 + QD1 LEU 393 far 0 68 0 - 8.2-11.7 H GLU 60 + QD1 LEU 93 far 0 68 0 - 9.0-13.3 Violated in 18 structures by 0.96 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 5.35 A increased from 4.51 A): 2 out of 4 assignments used, quality = 0.89: HE22 GLN 101 + HA2 GLY 94 OK 81 99 85 97 1.5-5.5 1.7/455=57, 433/2.9=38, 447/3.4=28, 456/1.8=25...(11) HE22 GLN 101 + HA2 GLY 394 OK 40 99 50 81 1.9-9.1 1209/3332=46, 1.7/455=35, 456/1.8=13, 456=12...(8) HE22 GLN 105 - HA2 GLY 94 poor 19 71 43 63 2.7-11.2 1231/6.2=29, 521=23, 521/5.3=19, 1230/6.2=15 HE22 GLN 105 - HA2 GLY 394 lone 5 71 40 17 3.7-15.6 1231/881=10, 1230/877=5, 521=1 Violated in 2 structures by 0.01 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 3 out of 8 assignments used, quality = 0.97: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.3-3.5 3.4=100 HE21 GLN 101 + HA2 GLY 94 OK 31 99 35 91 1.7-6.5 455=56, ~3306=22, 1.7/3302=19, ~433=16...(15) HE21 GLN 101 + HA2 GLY 394 OK 24 99 38 65 2.3-9.7 455=35, 1201/3332=26, ~3306=10, 1.7/3302=10...(7) H ALA 95 - HA2 GLY 394 far 12 93 13 - 2.4-6.5 HE21 GLN 59 - HA2 GLY 394 far 0 97 0 - 6.6-17.8 H PHE 47 - HA2 GLY 394 far 0 78 0 - 8.6-15.8 H GLY 57 - HA2 GLY 394 far 0 96 0 - 9.0-13.1 HE21 GLN 64 - HA2 GLY 394 far 0 73 0 - 9.9-13.5 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 5 assignments used, quality = 0.99: H GLY 94 + HA2 GLY 94 OK 99 99 100 100 2.3-2.9 2.9=100 H GLY 94 - HA2 GLY 394 far 17 99 18 - 2.5-7.2 H ALA 117 - HA2 GLY 394 far 0 81 0 - 6.5-18.0 H ALA 61 - HA2 GLY 394 far 0 99 0 - 6.7-10.0 H ALA 61 - HA2 GLY 94 far 0 99 0 - 8.5-11.3 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): 2 out of 7 assignments used, quality = 0.95: H LEU 93 + HA2 GLY 94 OK 91 99 93 100 5.0-5.6 5.9=79, 422/2.9=72, 765/5.9=57, 766/6.2=53...(15) H LEU 93 + HA2 GLY 394 OK 47 99 50 96 2.4-9.6 3357/3332=49, 422/3.0=26, 439/3.6=25, 4.0/392=22...(19) H LEU 62 - HA2 GLY 394 far 0 78 0 - 6.6-9.7 H LEU 62 - HA2 GLY 94 far 0 78 0 - 7.3-11.5 HE1 HIS 51 - HA2 GLY 394 far 0 90 0 - 8.3-15.3 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 8.8-14.2 H GLN 64 - HA2 GLY 394 far 0 95 0 - 9.6-11.6 Violated in 2 structures by 0.00 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 5.18 A increased from 4.61 A): 2 out of 4 assignments used, quality = 0.88: HE22 GLN 101 + HA3 GLY 94 OK 82 99 85 97 3.0-4.8 ~455=54, 1206/3340=46, 433/2.9=36, 447/3.4=26...(11) HE22 GLN 101 + HA3 GLY 394 OK 36 99 50 72 1.7-10.1 ~455=33, ~3303=14, 456/1.8=13, 456=12...(9) HE22 GLN 105 - HA3 GLY 94 far 11 71 15 - 3.1-10.0 HE22 GLN 105 - HA3 GLY 394 lone 1 71 40 2 3.5-16.4 521/1.8=1 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 10 assignments used, quality = 0.95: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.6-3.6 3.4=100 HE21 GLN 101 + HA3 GLY 94 OK 20 99 23 91 2.8-5.6 455/1.8=50, 1198/3340=30, 1.7/3306=27, ~3302=17...(14) HE21 GLN 101 - HA3 GLY 394 poor 12 99 25 49 2.5-10.6 455/1.8=30, 1.7/3306=12, ~3302=9, ~456=6 H ALA 95 - HA3 GLY 394 far 7 93 8 - 3.1-7.2 HE21 GLN 59 - HA3 GLY 394 far 0 97 0 - 6.7-17.9 H PHE 47 - HA3 GLY 394 far 0 78 0 - 7.3-15.8 H PHE 47 - HA3 GLY 94 far 0 78 0 - 9.1-15.6 HE21 GLN 64 - HA3 GLY 394 far 0 73 0 - 9.2-14.6 H GLY 57 - HA3 GLY 394 far 0 96 0 - 9.3-13.7 H LEU 122 - HA3 GLY 394 far 0 89 0 - 9.4-22.3 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 5 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.3-3.0 2.9=100 H GLY 94 - HA3 GLY 394 far 5 93 5 - 3.7-7.7 H ALA 117 - HA3 GLY 394 far 0 60 0 - 5.8-18.4 H ALA 61 - HA3 GLY 394 far 0 100 0 - 6.0-9.8 H ALA 61 - HA3 GLY 94 far 0 100 0 - 9.1-11.1 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): 2 out of 7 assignments used, quality = 0.85: H LEU 93 + HA3 GLY 94 OK 76 99 78 100 5.0-5.7 5.9=79, 422/2.9=72, 765/5.9=57, 766/6.2=53...(16) H LEU 93 + HA3 GLY 394 OK 38 99 48 81 3.7-9.7 422/3.0=26, 439/3.6=25, ~1866=15, 3300/6.1=14...(14) H LEU 62 - HA3 GLY 394 far 0 78 0 - 5.9-9.5 H GLN 64 - HA3 GLY 394 far 0 95 0 - 8.3-12.2 H LEU 62 - HA3 GLY 94 far 0 78 0 - 8.4-11.3 HE1 HIS 51 - HA3 GLY 394 far 0 90 0 - 8.5-16.1 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 9.2-14.5 Violated in 6 structures by 0.04 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 1 out of 10 assignments used, quality = 0.21: QB ALA 61 + QB ALA 395 OK 21 65 50 65 1.1-3.0 1666/278=25, 1667/1723=23, 8146/160=13, 1602/2059=11...(8) HG LEU 96 - QB ALA 395 far 15 99 15 - 2.4-8.3 HG LEU 96 - QB ALA 95 far 15 99 15 - 2.6-6.5 HG2 GLN 91 - QB ALA 95 far 11 63 18 - 2.4-6.4 QB ALA 61 - QB ALA 95 poor 9 65 53 27 1.4-3.3 8146/160=7, 1597/8169=5, 1602/2059=4, 1597/8295=4...(8) HG2 GLN 91 - QB ALA 395 far 2 63 3 - 2.7-7.6 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.1-10.2 QB ARG 66 - QB ALA 395 far 0 100 0 - 7.8-9.6 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 8.6-13.7 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 9.5-13.0 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 = 0.95: QD2 LEU 96 + QB ALA 95 OK 85 100 85 100 3.0-5.6 252/8175=83, 5.7=73, 1749/2059=66, 1743/5.7=57...(19) QD2 LEU 96 + QB ALA 395 OK 66 100 68 99 2.5-6.8 1112/2.9=74, ~1113=34, 252/246=33, 1749/2059=26...(21) 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 = 0.95: QD2 LEU 96 + HA LEU 96 OK 92 99 93 100 1.2-4.1 3.7=100 QD2 LEU 96 + HA LEU 396 OK 37 99 43 88 3.0-6.9 8180=23, 1112/6.2=20, ~1188=19, 1189/3.0=16...(18) Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 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 2 99 3 - 4.0-8.1 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 - 3.7-5.6 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.85 A increased from 4.57 A): 3 out of 10 assignments used, quality = 0.95: HG3 GLN 101 + HB3 LEU 96 OK 87 100 88 100 1.2-6.1 4092/3.1=71, 1.8/3599=62, 4090/1.8=59, ~3503=53...(29) HB2 GLN 101 + HB3 LEU 96 OK 44 98 45 100 3.0-6.6 3506/3317=68, ~3509=57, 3.0/3335=55, 3.0/3599=55...(30) HB3 PRO 58 + HB3 LEU 396 OK 26 65 53 76 1.6-7.7 1.8/3333=20, ~3324=16, 1747/3.1=15, ~1751=13...(14) HB3 PRO 58 - HB3 LEU 96 poor 17 65 43 59 2.1-6.9 1.8/3333=13, 3345/3.0=10, 1747/3.1=9, ~3337=8...(13) HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.2-7.1 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 5.4-9.6 HB3 PRO 97 - HB3 LEU 396 far 0 95 0 - 5.4-11.6 HG3 GLN 101 - HB3 LEU 396 far 0 100 0 - 5.6-11.0 HB2 GLN 101 - HB3 LEU 396 far 0 98 0 - 7.0-11.0 QB GLU 99 - HB3 LEU 396 far 0 100 0 - 8.4-12.1 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 = 0.91: HB3 LEU 96 + QD1 LEU 96 OK 91 100 93 99 1.9-3.2 3.1=93, 1743/2.1=61, 4.8/3325=17, 3335/3331=16...(12) QG2 ILE 100 - QD1 LEU 96 far 5 90 5 - 2.8-5.8 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.2-6.2 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 3.8-7.2 QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 4.0-6.6 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 4.6-8.1 QD1 LEU 118 - QD1 LEU 396 far 0 90 0 - 5.1-11.5 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.1-12.3 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 5.1-7.4 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 5.7-9.8 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 6.8-9.9 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 7.0-9.7 Violated in 3 structures by 0.02 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 93 + QD1 LEU 96 far 7 100 8 - 3.0-5.4 QD2 LEU 93 + QD1 LEU 396 far 0 100 0 - 4.4-8.2 QD1 LEU 89 + QD1 LEU 396 far 0 76 0 - 6.4-12.6 QD1 LEU 89 + QD1 LEU 96 far 0 76 0 - 6.9-10.2 QD1 LEU 45 + QD1 LEU 96 far 0 65 0 - 9.2-17.2 Violated in 20 structures by 0.81 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.3-3.0 3951=99, 3949/2.1=67, 3952/2.1=43, 2.1/1754=41...(12) QG1 VAL 119 - QD1 LEU 396 far 5 100 5 - 3.4-7.7 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 8.6-11.7 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 9.2-11.8 Violated in 0 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): 1 out of 6 assignments used, quality = 0.79: QB ALA 115 + QD1 LEU 96 OK 79 98 83 98 2.6-5.3 1679=79, 1681/3591=67, 1688/165=41, 178/182=32...(8) QB ALA 115 - QD1 LEU 396 far 12 98 13 - 1.9-8.1 HB3 LEU 93 - QD1 LEU 96 far 8 65 13 - 4.3-6.9 HG LEU 62 - QD1 LEU 396 far 2 100 3 - 4.3-10.2 HB3 LEU 93 - QD1 LEU 396 far 0 65 0 - 4.7-10.0 HG LEU 62 - QD1 LEU 96 far 0 100 0 - 4.8-10.5 Violated in 2 structures by 0.05 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-3.1 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 40 63 65 99 2.0-4.3 2.9/3463=40, ~3472=37, 3468=28, ~3465=27...(21) HB2 LEU 96 - QD1 LEU 396 far 15 100 15 - 2.8-8.3 QB ALA 117 - QD1 LEU 396 far 2 65 3 - 3.3-12.1 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 5.5-8.3 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 6.8-10.6 HG12 ILE 100 - QD1 LEU 396 far 0 63 0 - 7.2-9.2 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 7.4-9.7 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 8.1-10.7 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 9.2-11.1 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 9.5-15.5 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 9 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 4.0-8.1 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 4.2-8.5 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 4.3-7.6 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 6.2-8.8 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.5-10.1 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 7.6-13.9 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 8.2-14.6 HB2 ARG 124 - QD1 LEU 396 far 0 85 0 - 9.1-17.1 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 14 assignments used, quality = 0.95: HG3 GLN 101 + QD1 LEU 96 OK 87 100 88 100 1.1-3.2 1.8/3503=55, 4092=54, 4089/3331=47, 3.0/3506=42...(33) HB2 GLN 101 + QD1 LEU 96 OK 49 98 50 100 1.4-4.9 3.0/3331=57, 3506=51, 1.8/3513=48, 3.0/3503=44...(33) HB3 PRO 58 + QD1 LEU 396 OK 26 65 50 79 1.9-6.1 2139/3951=28, 2140/1754=21, 1.8/3324=19, 1747/2.1=10...(16) HB3 PRO 58 - QD1 LEU 96 far 8 65 13 - 3.3-6.9 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 4.5-10.5 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 5.5-10.9 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 5.6-7.2 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.2-7.7 HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 6.2-11.4 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 8.2-10.6 QG PRO 126 - QD1 LEU 396 far 0 83 0 - 8.2-19.0 HB2 GLU 125 - QD1 LEU 396 far 0 97 0 - 8.8-19.8 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.4-16.2 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 9.5-17.2 Violated in 0 structures by 0.00 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 10 assignments used, quality = 0.92: HG2 GLN 101 + QD1 LEU 96 OK 87 99 88 100 1.6-4.1 3503=87, 1.8/4092=65, 434/3331=61, 437/3506=54...(29) HB2 PRO 58 + QD1 LEU 396 OK 38 71 58 93 1.7-6.5 2133/3951=35, 2131/1754=28, 168/182=24, 156/165=16...(20) HB2 PRO 58 - QD1 LEU 96 poor 18 71 25 - 3.6-7.1 HG2 GLN 101 - QD1 LEU 396 far 7 99 8 - 3.7-10.8 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 4.7-6.6 HG3 GLU 60 - QD1 LEU 396 far 0 93 0 - 6.7-11.2 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 6.8-11.9 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 7.1-9.9 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 8.1-15.8 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 8.9-11.9 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 8 assignments used, quality = 0.97: HD3 PRO 97 + QD1 LEU 96 OK 97 100 98 100 2.4-4.6 4.8=97, 3327/2.1=91, 4.8/3317=65, ~3413=65...(19) HB2 PHE 50 - QD1 LEU 96 far 2 68 3 - 4.8-12.6 HD3 PRO 97 - QD1 LEU 396 far 0 100 0 - 5.4-8.3 QD ARG 103 - QD1 LEU 96 far 0 97 0 - 6.3-8.5 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 7.0-11.8 QD ARG 124 - QD1 LEU 396 far 0 96 0 - 8.2-16.4 QD ARG 103 - QD1 LEU 396 far 0 97 0 - 9.2-13.3 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.7-13.6 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 10 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.3-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 49 63 78 100 1.6-4.4 2.1/3472=74, 3.2/3465=64, 1.8/3471=36, 2.9/3464=33...(19) HB2 LEU 96 + QD2 LEU 396 OK 29 100 35 82 2.4-7.5 910=20, 3.0/3312=16, 3.8/1189=15, 1.8/8177=15...(18) QB ALA 117 - QD2 LEU 396 far 0 65 0 - 5.0-12.5 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 6.0-7.9 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 6.0-8.2 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 6.3-10.6 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 6.8-10.5 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 7.1-9.8 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 9.6-13.2 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 8 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 0.8-2.9 3414=89, 1.8/3413=71, 2728/3472=59, 241/252=58...(18) HD3 PRO 97 - QD2 LEU 396 far 2 100 3 - 3.9-7.0 QD ARG 103 - QD2 LEU 96 far 0 97 0 - 6.3-8.7 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 6.5-11.1 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 6.6-11.8 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 9.0-15.4 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 9.6-12.8 QD ARG 103 - QD2 LEU 396 far 0 97 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.97: 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 52 83 63 100 1.8-6.1 ~3472=57, 3468/2.1=56, 3469/2.1=50, ~3465=45...(12) HB2 LEU 96 - HG LEU 396 far 5 95 5 - 4.3-8.6 HG12 ILE 100 - HG LEU 396 far 0 83 0 - 7.1-10.9 QB ALA 63 - HG LEU 396 far 0 99 0 - 8.3-12.9 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 8.5-12.0 QB ALA 63 - HG LEU 96 far 0 99 0 - 8.7-13.0 HB3 LEU 122 - HG LEU 396 far 0 96 0 - 9.7-18.0 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 2.3-3.0 3.0=100 QG2 ILE 100 - HG LEU 96 far 9 73 13 - 3.5-7.9 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 4.6-7.8 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.0-8.8 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 5.2-9.6 QG2 ILE 100 - HG LEU 396 far 0 73 0 - 5.5-12.1 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 5.6-10.4 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 5.8-10.7 QD1 LEU 118 - HG LEU 396 far 0 99 0 - 5.8-14.7 QD2 LEU 118 - HG LEU 396 far 0 98 0 - 6.9-16.2 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 7.6-13.2 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 8.2-12.4 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 0 out of 8 assignments used, quality = 0.00: HA LEU 93 + HG LEU 96 poor 20 98 20 - 2.8-7.2 HA2 GLY 94 + HG LEU 396 far 12 100 13 - 3.5-12.4 HA3 GLY 94 + HG LEU 396 far 10 65 15 - 3.1-12.8 HA2 GLY 94 + HG LEU 96 far 2 100 3 - 4.3-9.2 HA3 GLY 94 + HG LEU 96 far 0 65 0 - 4.9-8.4 HA LEU 93 + HG LEU 396 far 0 98 0 - 5.6-9.5 HA LEU 62 + HG LEU 96 far 0 83 0 - 7.5-11.3 HA LEU 62 + HG LEU 396 far 0 83 0 - 8.2-13.0 Violated in 6 structures by 0.11 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 1.4-2.8 3500=90, 3501/3591=57, 3509/3.1=49, 2.9/1140=44...(31) HA GLN 101 - QD1 LEU 396 far 0 100 0 - 6.2-9.4 Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.26: HA2 GLY 94 + QD1 LEU 396 OK 26 100 45 59 1.8-10.7 2.9/1181=18, ~1112=18, 3.4/1113=17, 6.5/1188=8...(10) HA LEU 93 - QD1 LEU 96 far 15 100 15 - 2.7-4.5 HA2 GLY 94 - QD1 LEU 96 far 7 100 8 - 2.3-7.6 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 4.3-7.7 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.9-9.5 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 7.0-10.1 HA LEU 45 - QD1 LEU 96 far 0 98 0 - 9.0-17.4 HD3 PRO 126 - QD1 LEU 396 far 0 78 0 - 9.6-20.2 Violated in 8 structures by 2.38 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.50 A increased from 5.15 A): 3 out of 8 assignments used, quality = 0.92: HG2 GLN 101 + HB3 LEU 96 OK 77 99 78 100 1.3-6.9 3503/3.1=87, 3337/1.8=67, ~4092=64, 434/3335=63...(27) HB2 PRO 58 + HB3 LEU 396 OK 49 71 78 90 1.8-8.3 3324/3317=27, ~8178=20, 8.9/851=20, ~1751=18...(18) HB2 PRO 58 + HB3 LEU 96 OK 33 71 60 76 1.8-7.8 8260/3.8=19, ~8178=12, 3337/1.8=12, ~3345=11...(16) HG2 GLN 101 - HB3 LEU 396 far 7 99 8 - 5.0-11.2 QG GLU 99 - HB3 LEU 96 far 7 57 13 - 4.9-7.8 HG3 GLU 60 - HB3 LEU 396 far 0 93 0 - 6.4-12.0 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 7.2-13.5 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 7.6-10.5 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 6 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.4-4.3 4.8=100 HD3 PRO 97 - HB3 LEU 396 far 2 100 3 - 5.3-8.0 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 5.3-14.6 HB2 PHE 50 - HB3 LEU 396 far 0 68 0 - 5.8-12.4 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.8-11.5 QD ARG 103 - HB3 LEU 396 far 0 97 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.47 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.86: HA GLN 101 + HB3 LEU 96 OK 86 98 88 100 2.3-5.6 3509/1.8=97, 3331/3317=92, 3502/3.1=71, 3.8/3599=56...(27) HA GLN 101 - HB3 LEU 396 far 0 98 0 - 7.1-9.6 Violated in 3 structures by 0.03 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 12 assignments used, quality = 0.75: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 2.7-4.8 4.8=100 HA3 GLY 94 + HB3 LEU 396 OK 21 100 23 92 3.6-12.1 ~3332=64, ~1112=34, ~1181=23, ~1113=23...(14) HD3 PRO 58 - HB3 LEU 396 poor 15 76 20 - 1.3-6.7 HD3 PRO 58 - HB3 LEU 96 poor 15 76 20 - 4.1-10.0 HD2 PRO 97 - HB3 LEU 396 far 7 68 10 - 4.3-8.8 HA3 GLY 94 - HB3 LEU 96 far 2 100 3 - 4.9-8.8 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 6.8-10.5 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 7.1-11.6 HA GLU 113 - HB3 LEU 396 far 0 99 0 - 7.2-17.0 HA VAL 104 - HB3 LEU 396 far 0 100 0 - 7.8-15.2 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 8.3-11.9 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 9.3-13.4 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 = 0.86: HG2 GLN 101 + HB2 LEU 96 OK 82 99 83 100 1.5-6.8 3503/3.1=69, 434/3509=67, 3.5/1198=59, 1.8/4090=49...(29) HB2 PRO 58 + HB2 LEU 396 OK 21 71 38 78 2.7-8.6 3324/3.1=22, 3333/1.8=18, ~8178=15, ~1751=12...(17) HB2 PRO 58 - HB2 LEU 96 poor 14 71 33 63 3.0-8.6 8260/3.8=15, 3333/1.8=12, ~8178=9, ~3345=8...(14) QG GLU 99 - HB2 LEU 96 far 4 57 8 - 4.2-8.2 HG2 GLN 101 - HB2 LEU 396 far 0 99 0 - 5.9-10.2 HG3 GLU 60 - HB2 LEU 396 far 0 93 0 - 6.7-12.1 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 7.9-10.3 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 8.0-13.2 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 1.3-4.4 4.8=100 HD3 PRO 97 - HB2 LEU 396 far 0 97 0 - 5.8-8.3 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.9-12.0 QD ARG 103 - HB2 LEU 396 far 0 85 0 - 9.1-15.4 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 5.10 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.86: HA GLN 101 + HB2 LEU 96 OK 86 98 88 100 1.9-5.6 3509=97, 3331/3.1=86, 3335/1.8=72, 3502/3.1=63...(29) HA GLN 101 - HB2 LEU 396 far 0 98 0 - 6.5-10.2 HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.2-13.4 HD3 PRO 109 - HB2 LEU 396 far 0 60 0 - 9.9-17.8 Violated in 2 structures by 0.03 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 0 out of 9 assignments used, quality = 0.00: HA3 GLY 94 - HB2 LEU 396 far 17 100 18 - 3.5-11.4 HA3 GLY 94 - HB2 LEU 96 poor 17 100 23 74 4.4-7.5 3306/1206=24, 6.5/1186=22, 8.4=17, 3.4/3364=14...(10) HA2 GLY 94 - HB2 LEU 396 poor 15 65 23 - 3.3-10.8 HA2 GLY 94 - HB2 LEU 96 poor 15 65 23 - 4.1-7.4 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 6.5-10.2 HA GLU 113 - HB2 LEU 396 far 0 93 0 - 6.9-16.8 HA VAL 104 - HB2 LEU 396 far 0 95 0 - 7.1-16.2 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 7.2-11.5 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 8.3-11.6 Violated in 8 structures by 0.17 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 11 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.1-2.5 3.8=100 HD3 PRO 58 - HA LEU 96 poor 19 90 38 56 1.8-11.6 2162/3.0=11, 2.3/3344=8, ~8260=8, 1751/3.7=7...(16) HD3 PRO 58 - HA LEU 396 far 14 90 15 - 1.7-5.9 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 4.6-7.1 HA3 GLY 94 - HA LEU 396 far 0 97 0 - 6.1-11.4 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 6.6-8.5 HA LEU 62 - HA LEU 396 far 0 87 0 - 8.4-10.8 HA GLU 113 - HA LEU 396 far 0 100 0 - 8.7-15.7 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.9-10.3 HA VAL 104 - HA LEU 96 far 0 100 0 - 8.9-11.8 HA VAL 104 - HA LEU 396 far 0 100 0 - 9.7-17.5 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.0-2.8 3.8=100 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 5.0-8.2 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 5.50 A increased from 4.90 A): 2 out of 2 assignments used, quality = 0.79: QB TYR 52 + HA LEU 396 OK 72 87 85 98 1.0-5.9 3382/3.8=69, 2060/4.1=63, 2059/4.8=58, 1114/6.2=41 QB TYR 52 + HA LEU 96 OK 24 87 63 44 1.6-5.6 2059/5.0=22, 2060/8180=19, 2061/3.8=9, 2061/3341=2 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 10 assignments used, quality = 0.92: HG2 PRO 97 + HA LEU 96 OK 89 100 100 89 4.3-4.7 5.7=58, 3411/3.7=52, ~3374=22, ~3377=18 HG2 PRO 58 + HA LEU 96 OK 21 76 40 71 1.7-10.6 2.3/3341=17, ~8260=16, ~2162=13, 2.3/3345=12...(14) HG2 PRO 58 - HA LEU 396 poor 14 76 40 46 2.2-7.3 ~3333=12, 2.3/3345=10, ~3337=8, 5.0/3367=7...(8) HB VAL 119 - HA LEU 396 far 0 93 0 - 4.9-12.8 QG GLU 54 - HA LEU 96 far 0 83 0 - 5.7-10.6 HG2 PRO 97 - HA LEU 396 far 0 100 0 - 5.9-9.2 HB VAL 119 - HA LEU 96 far 0 93 0 - 5.9-8.1 QG GLU 54 - HA LEU 396 far 0 83 0 - 6.4-9.5 HB2 GLN 64 - HA LEU 396 far 0 100 0 - 8.8-13.0 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.2-14.4 Violated in 1 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): 4 out of 10 assignments used, quality = 0.98: HG3 GLN 101 + HA LEU 96 OK 85 97 88 100 3.7-6.0 4092/3.7=70, 4090/3.0=53, 4101/3.0=50, ~3599=45...(16) HB3 PRO 97 + HA LEU 96 OK 57 63 100 91 4.8-5.0 6.0=63, 2.3/3344=59, ~3374=22, ~3377=18...(6) HB3 PRO 58 + HA LEU 96 OK 43 96 55 81 1.9-8.5 ~8260=21, 3.0/3341=16, 2.3/3344=14, ~2162=14...(16) HB3 PRO 58 + HA LEU 396 OK 36 96 53 72 1.6-6.8 1747/4.1=16, ~3333=15, 2141/3.8=13, ~3337=10...(13) HB2 GLN 101 - HA LEU 96 far 7 99 8 - 4.3-6.8 HB3 PRO 97 - HA LEU 396 far 0 63 0 - 5.8-9.6 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.5-8.5 HG3 GLN 101 - HA LEU 396 far 0 97 0 - 6.9-10.2 HB2 GLN 101 - HA LEU 396 far 0 99 0 - 7.2-10.7 QB GLU 99 - HA LEU 396 far 0 89 0 - 8.2-11.6 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.52 A increased from 4.25 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + QD2 LEU 396 OK 87 100 88 100 2.0-4.3 2.2/252=94, 239/2.1=73, 240=58, 3974/1753=57...(14) QE TYR 52 + QD2 LEU 96 OK 57 100 73 78 2.3-4.4 240=41, 3485/3472=22, 228/3414=20, 3429/3411=14...(9) Violated in 0 structures by 0.00 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 4.42 A increased from 3.53 A): 4 out of 6 assignments used, quality = 0.99: H LEU 96 + QD2 LEU 96 OK 97 100 98 100 2.0-4.5 1186/3.1=77, 4.9=74, 3.8/1743=72, 4.8/3327=47...(20) H LEU 96 + QD2 LEU 396 OK 49 100 50 99 1.3-7.5 1188/2.1=50, 4.6/1112=41, 1189=35, 3487/3472=34...(28) HE22 GLN 59 + QD2 LEU 396 OK 42 89 50 95 1.5-10.5 ~851=38, 3353/2.1=32, 627/1315=32, 3976/1753=27...(19) QD PHE 92 + QD2 LEU 396 OK 25 95 33 80 3.8-7.7 153=43, 2.2/167=19, ~3354=16, ~165=16...(10) QD PHE 92 - QD2 LEU 96 poor 19 95 20 - 2.8-6.1 HE22 GLN 59 - QD2 LEU 96 far 11 89 13 - 3.8-8.4 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 396 far 0 73 0 - 7.2-12.9 HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 7.6-13.4 Violated in 20 structures by 5.94 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.79 A increased from 4.26 A): 2 out of 6 assignments used, quality = 0.92: QE PHE 92 + QD2 LEU 96 OK 87 100 88 100 1.2-5.2 163/3949=68, 167=66, 165/2.1=59, 3977/1753=50...(16) QE PHE 92 + QD2 LEU 396 OK 37 100 43 87 1.7-7.4 2.2/153=39, 167=29, 165/2.1=27, 2.2/183=17...(12) QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.5-9.6 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 5.7-12.6 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 6.4-9.2 HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 6.9-12.1 Violated in 0 structures by 0.00 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.20 A increased from 4.89 A): 5 out of 12 assignments used, quality = 0.98: HE21 GLN 101 + QD2 LEU 96 OK 84 99 85 100 3.4-5.4 1198/3.1=80, 1202=64, 1201/2.1=61, ~1206=56...(21) H ALA 95 + QD2 LEU 396 OK 47 95 50 100 2.2-9.3 1112=94, ~3332=60, 1113/2.1=55, 2.9/3311=31...(16) HE21 GLN 59 + QD2 LEU 396 OK 46 98 50 93 1.0-11.4 851/3.1=70, ~3353=30, 1.7/3347=19, 3361/2.1=16...(12) H ALA 95 + QD2 LEU 96 OK 40 95 43 100 4.1-6.4 1114/8179=53, 1111/5.7=50, 452/4.9=44, 7.0=41...(15) HE21 GLN 101 + QD2 LEU 396 OK 36 99 48 77 1.8-9.8 1202=25, 1201/2.1=23, ~1209=18, 1198/910=17...(13) HE21 GLN 59 - QD2 LEU 96 far 7 98 8 - 4.0-8.7 H GLY 57 - QD2 LEU 396 far 7 97 8 - 3.9-7.5 H GLY 57 - QD2 LEU 96 far 2 97 3 - 5.2-8.8 H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.9-8.5 HE21 GLN 64 - QD2 LEU 396 far 0 71 0 - 7.4-11.9 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 7.9-12.4 H LEU 122 - QD2 LEU 396 far 0 87 0 - 8.0-13.1 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 = 0.77: H VAL 119 + QD2 LEU 96 OK 77 99 78 100 3.8-6.0 3969/3949=98, 1315=98, 3.9/1753=88, 1314/2.1=77...(6) H VAL 119 - QD2 LEU 396 far 2 99 3 - 5.5-11.2 H GLN 91 - QD2 LEU 396 far 0 99 0 - 8.3-11.9 H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.8-12.0 Violated in 8 structures by 0.07 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 3 out of 8 assignments used, quality = 0.98: H GLN 101 + QD2 LEU 96 OK 94 99 95 100 2.2-5.4 1140/2.1=92, 1141=91, 4.4/3465=79, 2.9/1752=74...(23) H GLN 59 + QD2 LEU 396 OK 46 100 50 91 1.1-7.1 841/1753=66, 834/1751=23, 3.9/8178=22, 3358/2.1=19...(14) H GLN 59 + QD2 LEU 96 OK 25 100 58 44 2.7-8.4 3.9/8178=13, 834/1751=10, 133/3349=9, 164/153=7...(7) H ALA 116 - QD2 LEU 96 poor 18 92 40 49 3.9-7.4 964/3349=24, 3358/2.1=11, 965/153=9, 965/153=5...(7) H ALA 116 - QD2 LEU 396 far 11 92 13 - 4.1-11.0 H GLN 101 - QD2 LEU 396 far 0 99 0 - 5.8-8.9 H LEU 89 - QD2 LEU 396 far 0 89 0 - 8.3-14.2 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.5-13.3 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 10 assignments used, quality = 0.76: H LEU 96 + QD1 LEU 396 OK 42 96 48 92 1.6-7.8 1188=52, 1189/2.1=19, 6.5/3332=19, 4.6/1113=15...(19) HE22 GLN 59 + QD1 LEU 396 OK 42 98 48 90 1.3-11.2 856/8140=32, ~851=26, 3976/1754=21, 627/1314=21...(18) H LEU 96 + QD1 LEU 96 OK 28 96 30 98 1.5-5.0 1186/3.1=56, 3.8/3317=54, 4.9=43, 1189/2.1=34...(11) QD PHE 92 - QD1 LEU 96 far 5 100 5 - 3.6-5.2 QD PHE 92 - QD1 LEU 396 far 0 100 0 - 4.1-6.9 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 5.4-9.0 H PHE 50 - QD1 LEU 96 far 0 63 0 - 6.3-13.6 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.5-8.5 H PHE 50 - QD1 LEU 396 far 0 63 0 - 7.4-13.9 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 8.6-14.1 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.92: QE PHE 92 + QD1 LEU 96 OK 87 97 90 100 1.9-4.1 165=66, 163/3951=56, 1688/3320=46, 3349/2.1=44...(17) QE PHE 92 + QD1 LEU 396 OK 41 97 48 90 2.5-7.0 1657/8140=34, 165=30, ~153=23, 167/2.1=18...(19) QD PHE 50 - QD1 LEU 96 far 2 93 3 - 4.2-10.6 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 5.6-14.1 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 5.7-9.9 HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 6.8-13.7 Violated in 0 structures by 0.00 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 1.6-3.8 1198/3.1=71, 1201=69, 3.5/3503=63, 475/3331=61...(20) H ALA 95 + QD1 LEU 396 OK 50 100 50 100 2.5-9.6 3.4/3332=82, 1112/2.1=75, 1113=52, 431/1181=37...(16) HE21 GLN 59 + QD1 LEU 396 OK 47 100 50 94 1.7-12.0 851/3.1=62, 850/8140=41, 1.7/3353=37, 3361/2.1=13...(12) HE21 GLN 101 + QD1 LEU 396 OK 39 100 45 86 2.6-10.0 455/3332=43, 1201=26, 1199/1679=25, 1.7/1209=20...(9) H ALA 95 + QD1 LEU 96 OK 27 100 28 98 2.2-6.4 1111/5.7=44, 452/4.9=39, 7.0=32, ~3340=31...(16) HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 6.2-9.2 H GLY 57 - QD1 LEU 396 far 0 100 0 - 6.4-9.4 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.6-9.0 H GLY 57 - QD1 LEU 96 far 0 100 0 - 7.3-10.0 H LEU 122 - QD1 LEU 396 far 0 68 0 - 7.5-14.3 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 7 assignments used, quality = 0.76: H VAL 104 + QD1 LEU 96 OK 76 87 88 100 3.3-5.2 3.2/3591=92, 725=79, 4.0/3589=62, 738/3331=58...(8) H ALA 115 - QD1 LEU 396 far 2 100 3 - 4.2-11.8 H ALA 115 - QD1 LEU 96 far 0 100 0 - 5.2-8.6 H GLY 121 - QD1 LEU 396 far 0 87 0 - 5.9-14.1 H GLY 121 - QD1 LEU 96 far 0 87 0 - 6.4-9.0 H VAL 104 - QD1 LEU 396 far 0 87 0 - 8.1-10.9 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.7-18.4 Violated in 4 structures by 0.05 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 = 0.58: H LEU 93 + QD1 LEU 96 OK 58 97 60 99 3.9-6.4 2.9/3261=87, ~3260=58, 1661/8140=35, 6.4/165=32...(13) H LEU 93 - QD1 LEU 396 far 0 97 0 - 5.7-8.9 H LEU 62 - QD1 LEU 396 far 0 100 0 - 6.0-8.6 H LEU 62 - QD1 LEU 96 far 0 100 0 - 6.3-8.8 H GLN 64 - QD1 LEU 396 far 0 100 0 - 9.1-11.5 H GLN 64 - QD1 LEU 96 far 0 100 0 - 9.3-11.6 Violated in 8 structures by 0.12 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 4 out of 8 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 97 99 98 100 2.2-4.5 1140=99, 2.9/3331=84, 1141/2.1=67, 1134/4062=66...(22) H GLN 59 + QD1 LEU 396 OK 46 100 50 91 2.5-7.9 841/1754=40, 839/1679=38, 840/8140=38, 3.9/3324=19...(13) H ALA 116 + QD1 LEU 396 OK 43 92 50 94 2.0-10.1 2.9/8140=87, 482/1209=13, 3365/3.1=13, 481/1201=10...(9) H ALA 116 + QD1 LEU 96 OK 26 92 38 75 3.7-7.2 3.6/3320=60, 964/165=21, 3352/2.1=6, 482/1209=6...(7) H GLN 59 - QD1 LEU 96 far 5 100 5 - 4.4-8.9 H GLN 101 - QD1 LEU 396 far 0 99 0 - 6.6-9.7 H LEU 89 - QD1 LEU 396 far 0 89 0 - 8.0-13.8 H LEU 89 - QD1 LEU 96 far 0 89 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.32 A increased from 5.01 A): 1 out of 4 assignments used, quality = 0.86: H GLN 105 + QD1 LEU 96 OK 86 98 88 100 4.0-5.4 1220=97, 1219/3591=94, 637/725=68, 3577/3589=66...(6) H GLU 60 - QD1 LEU 396 far 10 97 10 - 5.0-9.4 H GLU 60 - QD1 LEU 96 far 0 97 0 - 6.8-8.8 H GLN 105 - QD1 LEU 396 far 0 98 0 - 8.5-11.0 Violated in 5 structures by 0.08 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.79 A increased from 3.83 A): 4 out of 10 assignments used, quality = 0.97: H LEU 96 + HG LEU 96 OK 88 96 93 100 1.3-4.8 4.9=95, 1186/3.0=84, 1189/2.1=52, 1187/3.0=50...(7) H LEU 96 + HG LEU 396 OK 45 96 50 95 1.7-8.3 1188/2.1=51, 1189/2.1=29, 3363/2.9=20, 1187/2.9=19...(18) HE22 GLN 59 + HG LEU 396 OK 34 98 40 88 1.5-14.3 ~851=47, 3353/2.1=35, 3972/3952=21, 3347/2.1=16...(10) QD PHE 92 + HG LEU 96 OK 23 100 25 91 3.8-7.7 153/2.1=40, ~165=39, ~3354=38, ~3349=36...(6) QD PHE 92 - HG LEU 396 poor 20 100 20 - 4.2-9.2 HE22 GLN 59 - HG LEU 96 far 0 98 0 - 6.1-12.1 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 7.4-11.6 H PHE 50 - HG LEU 96 far 0 63 0 - 8.2-15.6 H PHE 50 - HG LEU 396 far 0 63 0 - 8.7-16.6 HE22 GLN 107 - HG LEU 396 far 0 76 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.29 A increased from 4.98 A): 4 out of 10 assignments used, quality = 0.98: HE21 GLN 101 + HG LEU 96 OK 94 99 95 100 1.8-5.7 1198/3.0=84, 1201/2.1=62, ~1206=59, 1202/2.1=56...(8) HE21 GLN 59 + HG LEU 396 OK 41 98 45 93 1.5-15.1 851/2.9=74, ~3353=31, 1.7/3360=16, 3355/2.1=15...(8) H ALA 95 + HG LEU 96 OK 27 95 30 95 2.9-7.4 452/4.9=46, ~3340=41, 1111/6.8=37, 1113/2.1=30...(8) H ALA 95 + HG LEU 396 OK 26 95 28 99 2.8-10.6 1112/2.1=83, ~3332=61, 1113/2.1=55, ~3311=22...(9) HE21 GLN 101 - HG LEU 396 far 17 99 18 - 3.8-11.6 HE21 GLN 59 - HG LEU 96 far 0 98 0 - 5.8-12.4 H GLY 57 - HG LEU 396 far 0 97 0 - 6.6-10.3 H GLY 57 - HG LEU 96 far 0 97 0 - 7.0-11.8 H LEU 122 - HG LEU 396 far 0 87 0 - 7.7-17.6 H LEU 122 - HG LEU 96 far 0 87 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.9 3.8=100 H LEU 96 + HB3 LEU 396 OK 44 100 48 93 1.4-7.7 1188/3317=41, 1189/3.1=23, 1187=22, 3363/1.8=22...(19) HE22 GLN 59 + HB3 LEU 396 OK 29 89 40 82 1.5-13.8 1.7/851=55, 3353/3317=27, 3347/3.1=12, 3360/2.9=10...(10) QD PHE 92 - HB3 LEU 96 far 9 95 10 - 3.9-7.4 QD PHE 92 - HB3 LEU 396 far 0 95 0 - 4.9-8.9 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 6.3-10.1 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 2.1-3.6 3.8=100 H LEU 96 + HB2 LEU 396 OK 36 100 40 91 1.7-6.8 1188/3.1=39, 1189/3.1=21, 1187/1.8=21, 3366/2.8=17...(19) HE22 GLN 59 - HB2 LEU 396 poor 18 89 20 - 2.9-14.4 QD PHE 92 - HB2 LEU 96 far 2 95 3 - 4.3-7.4 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 4.6-9.2 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 4 out of 10 assignments used, quality = 0.97: HE21 GLN 101 + HB2 LEU 96 OK 85 100 85 100 1.0-6.6 1198=93, 1.7/1206=73, 475/3509=65, ~1208=56...(15) H ALA 95 + HB2 LEU 96 OK 52 100 53 99 3.8-6.2 3.4/3340=70, 452/3.8=55, 1111/5.7=50, 7.2=36...(11) H ALA 95 + HB2 LEU 396 OK 31 100 33 97 2.7-8.5 1112/3.1=72, 1113/3.1=49, ~3332=44, ~3311=17...(12) HE21 GLN 59 + HB2 LEU 396 OK 31 100 33 95 3.7-15.3 851/1.8=84, ~3353=24, 3361/2.9=14, 3355/3.1=13...(10) HE21 GLN 101 - HB2 LEU 396 far 2 100 3 - 4.9-9.6 H GLY 57 - HB2 LEU 396 far 0 100 0 - 5.9-10.0 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 6.6-11.2 H GLY 57 - HB2 LEU 96 far 0 100 0 - 8.1-10.7 H LEU 122 - HB2 LEU 396 far 0 68 0 - 8.6-18.0 H LEU 122 - HB2 LEU 96 far 0 68 0 - 9.5-12.1 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.50 A increased from 5.33 A): 2 out of 6 assignments used, quality = 0.78: H GLN 101 + HB2 LEU 96 OK 66 98 68 100 2.4-6.1 2.9/3509=92, 1140/3.1=84, 1141/3.1=74, ~3331=56...(14) H ALA 116 + HB2 LEU 396 OK 35 100 43 83 4.0-14.0 ~8140=62, 482/1206=24, 481/1198=20, 3358/3.1=14...(7) H GLN 59 - HB2 LEU 396 poor 12 90 25 51 4.5-9.7 3352/3.1=15, 3358/3.1=15, 3367/2.8=13, 3.9/3337=13...(7) H GLN 59 - HB2 LEU 96 far 0 90 0 - 6.3-10.5 H ALA 116 - HB2 LEU 96 far 0 100 0 - 6.7-10.6 H GLN 101 - HB2 LEU 396 far 0 98 0 - 7.7-9.9 Violated in 6 structures by 0.11 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 2.3-2.9 3.0=100 H LEU 96 + HA LEU 396 OK 38 100 43 90 2.6-6.6 1188/4.1=33, 460=24, 1187/2.8=18, 1189/4.1=18...(16) HE22 GLN 59 - HA LEU 396 far 13 89 15 - 3.1-12.5 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.5-7.2 QD PHE 92 - HA LEU 396 far 0 95 0 - 5.5-8.4 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 6.6-11.9 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): 1 out of 6 assignments used, quality = 0.40: H GLN 101 + HA LEU 96 OK 40 89 45 100 4.5-6.6 1140/3.7=70, 1141/3.7=61, ~3509=55, ~3339=46...(10) H GLN 59 - HA LEU 96 poor 12 73 35 48 4.1-10.9 3.9/3345=13, 2164/3341=11, 5.0/3344=10, 841/1760=8...(9) H GLN 59 - HA LEU 396 poor 12 73 40 41 3.1-7.9 3.9/3345=11, 3352/4.1=9, 3358/4.1=8, 3365/2.8=7...(7) H ALA 116 - HA LEU 396 far 0 99 0 - 6.6-13.3 H ALA 116 - HA LEU 96 far 0 99 0 - 7.5-11.7 H GLN 101 - HA LEU 396 far 0 89 0 - 8.0-11.5 Violated in 15 structures by 0.31 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H ALA 61 + HA LEU 396 far 2 98 3 - 5.6-7.1 H ALA 61 + HA LEU 96 far 0 98 0 - 5.6-7.9 H GLY 94 + HA LEU 96 far 0 100 0 - 6.3-8.4 H GLY 94 + HA LEU 396 far 0 100 0 - 6.8-10.4 H ALA 117 + HA LEU 396 far 0 83 0 - 7.2-15.3 H ALA 117 + HA LEU 96 far 0 83 0 - 8.4-12.5 Violated in 12 structures by 0.12 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 7 assignments used, quality = 0.00: H LEU 93 + HA LEU 96 far 0 71 0 - 6.3-9.2 H LEU 62 + HA LEU 396 far 0 97 0 - 7.0-8.5 H ALA 102 + HA LEU 96 far 0 65 0 - 7.0-8.9 H LEU 62 + HA LEU 96 far 0 97 0 - 7.1-9.3 H LEU 93 + HA LEU 396 far 0 71 0 - 8.4-9.9 H GLN 64 + HA LEU 96 far 0 83 0 - 8.9-12.7 H GLN 64 + HA LEU 396 far 0 83 0 - 9.9-12.0 Violated in 20 structures by 0.68 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 - 6.0-12.0 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 - 6.0-10.9 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 6 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.9 3.0=100 HD3 PRO 97 - HB3 PRO 397 far 0 100 0 - 4.4-11.1 HB2 PHE 50 - HB3 PRO 97 far 0 63 0 - 7.7-15.6 HB2 PHE 50 - HB3 PRO 397 far 0 63 0 - 8.8-13.9 QD ARG 103 - HB3 PRO 397 far 0 95 0 - 9.2-18.1 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 9.4-11.8 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 2 out of 10 assignments used, quality = 0.88: QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.6-3.1 2728=73, 3412/1.8=69, 3385/2.3=66, 3405/2.3=44...(18) HB3 LEU 96 + HD3 PRO 97 OK 55 90 63 98 1.4-4.3 3.1/3327=47, 4.8=43, 3.1/3325=36, ~3413=28...(15) QG2 ILE 100 - HD3 PRO 97 far 0 100 0 - 3.9-5.6 QD1 ILE 100 - HD3 PRO 397 far 0 73 0 - 4.1-8.5 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 5.3-8.0 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 5.7-10.7 QD1 LEU 118 - HD3 PRO 397 far 0 63 0 - 7.3-15.0 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.5-11.7 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 9.1-11.9 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.89 A increased from 4.35 A): 1 out of 5 assignments used, quality = 0.97: HG12 ILE 100 + HD2 PRO 97 OK 97 100 98 100 1.8-4.9 2.1/3412=96, 3386/2.3=80, ~2728=77, 3481=67...(16) HG12 ILE 100 - HD2 PRO 397 far 0 100 0 - 6.1-11.2 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 9.5-13.6 QB ALA 63 - HD2 PRO 97 far 0 60 0 - 9.5-13.7 QB ALA 63 - HD2 PRO 397 far 0 60 0 - 9.7-12.5 Violated in 3 structures by 0.04 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 2.4-4.6 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 0 100 0 - 5.4-8.3 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 = 0.99: HG12 ILE 100 + HD3 PRO 97 OK 97 99 98 100 1.8-3.5 2.1/2728=91, 3386/2.3=67, 1.8/3478=63, 3375/1.8=62...(15) HB2 LEU 96 + HD3 PRO 97 OK 64 65 98 100 1.3-4.4 4.8=75, 3.1/3327=67, 3.1/3325=53, 1186/4.8=50...(17) HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 5.8-8.3 HG12 ILE 100 - HD3 PRO 397 far 0 99 0 - 7.0-10.1 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.5-11.9 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 9.3-12.2 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 0 out of 8 assignments used, quality = 0.00: HB ILE 100 + HD3 PRO 97 far 15 100 15 - 3.7-5.7 HG2 ARG 123 + HD3 PRO 97 far 0 100 0 - 5.9-10.6 HB3 GLU 53 + HD3 PRO 397 far 0 68 0 - 6.0-11.8 HB ILE 100 + HD3 PRO 397 far 0 100 0 - 6.8-12.5 HG2 ARG 103 + HD3 PRO 97 far 0 90 0 - 7.4-10.5 HB3 GLU 53 + HD3 PRO 97 far 0 68 0 - 7.7-12.7 HG2 ARG 123 + HD3 PRO 397 far 0 100 0 - 8.9-14.0 HG2 GLN 91 + HD3 PRO 397 far 0 81 0 - 9.6-14.9 Violated in 19 structures by 0.58 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 11 assignments used, quality = 0.94: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-3.0 2.3=100 HB3 PRO 58 + HD3 PRO 397 OK 24 97 45 55 1.7-7.8 245/3421=16, 8178/3327=12, 2141/1.8=11, 2173/228=7...(10) HB3 PRO 58 - HD3 PRO 97 far 12 97 13 - 3.5-8.7 HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 4.0-6.4 QB GLN 59 - HD3 PRO 397 far 0 71 0 - 4.8-10.3 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 5.7-12.1 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 5.9-15.4 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 6.7-8.9 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 7.4-11.8 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.9-8.2 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.6-10.6 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 poor 12 81 38 40 1.6-8.1 2.3/3379=15, 2179/228=9, ~2141=8, ~2134=6...(7) HG2 PRO 58 - HD3 PRO 97 poor 9 81 38 30 2.2-11.0 2.3/1108=7, 3344/3.8=7, 2179/228=6, 2179/228=5...(7) QG GLU 54 - HD3 PRO 97 far 0 87 0 - 4.1-10.5 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 4.2-7.2 QG GLU 54 - HD3 PRO 397 far 0 87 0 - 4.4-9.4 HB VAL 119 - HD3 PRO 397 far 0 96 0 - 5.3-12.2 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 6.0-9.1 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 9.1-16.6 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 4 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.9-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 0 99 0 - 5.8-11.2 HB3 PHE 50 - HD3 PRO 97 far 0 71 0 - 8.2-14.3 HB3 PHE 50 - HD3 PRO 397 far 0 71 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.33: QB TYR 52 + HD3 PRO 397 OK 33 89 38 100 2.1-7.2 2.1/241=96, ~243=72, 2060/3327=56, ~3432=52...(14) QB TYR 52 - HD3 PRO 97 far 16 89 18 - 1.9-7.0 Violated in 7 structures by 0.64 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.0-2.8 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 5.0-8.2 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 = 0.95: HA PRO 97 + HD2 PRO 97 OK 95 100 95 100 3.6-4.1 3.6=100 HA PRO 97 - HD2 PRO 397 far 0 100 0 - 3.9-10.3 Violated in 1 structures by 0.02 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.71: QD1 ILE 100 + HG2 PRO 97 OK 71 73 98 100 1.6-3.6 3412/2.3=60, 2726=56, 2728/2.3=50, 3405/1.8=48...(18) QG2 ILE 100 - HG2 PRO 97 far 0 100 0 - 3.8-5.6 HB3 LEU 96 - HG2 PRO 97 far 0 90 0 - 4.1-6.6 QD1 ILE 100 - HG2 PRO 397 far 0 73 0 - 4.4-9.3 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 6.3-10.0 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 6.4-11.3 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.9-13.1 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 9.2-16.7 Violated in 2 structures by 0.02 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.51 A increased from 4.00 A): 1 out of 5 assignments used, quality = 0.97: HG12 ILE 100 + HG2 PRO 97 OK 97 99 98 100 2.7-4.4 2.1/3385=92, 3375/2.3=62, ~2728=60, ~3412=57...(17) HB2 LEU 96 - HG2 PRO 97 far 5 65 8 - 4.0-6.8 HG12 ILE 100 - HG2 PRO 397 far 0 99 0 - 7.2-11.4 HB2 LEU 96 - HG2 PRO 397 far 0 65 0 - 7.5-9.6 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 7.6-12.9 Violated in 3 structures by 0.01 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 8 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 3.5-9.9 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 4.6-10.3 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 4.9-15.6 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 6.3-9.7 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 6.6-13.8 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.7-7.9 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 6.8-11.4 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 2.7-2.7 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 0 100 0 - 5.2-11.1 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 6 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 - 6.0-9.1 HB2 PHE 50 - HG2 PRO 97 far 0 63 0 - 8.1-15.2 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 8.8-11.4 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 8.9-16.0 HB2 PHE 50 - HG2 PRO 397 far 0 63 0 - 9.6-14.1 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 2.7-2.7 2.3=100 QG GLU 54 - HB2 PRO 397 far 2 87 3 - 2.5-8.8 QG GLU 54 - HB2 PRO 97 far 2 87 3 - 2.7-9.3 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 5.1-11.8 HG2 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.2-11.1 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 5.8-14.8 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 5.9-11.0 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 6.0-15.6 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 7.9-16.9 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 10 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 10 98 10 - 2.5-3.8 QB GLU 54 - HB2 PRO 397 far 2 85 3 - 2.1-10.4 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 3.3-9.7 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.7-7.1 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.8-6.3 QB GLU 99 - HB2 PRO 397 far 0 98 0 - 5.8-12.2 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.0-10.9 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 9.8-12.7 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 10.0-12.9 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 2.3-2.3 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.1-5.5 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 5.5-11.7 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 5.7-11.9 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 6.1-15.0 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.0-12.5 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 8.5-13.4 QB GLN 59 - HB2 PRO 97 far 0 85 0 - 8.8-15.6 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 7 assignments used, quality = 0.00: HB ILE 100 + HB2 PRO 97 far 0 87 0 - 5.3-7.1 HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 5.3-12.0 HB3 GLU 53 + HB2 PRO 397 far 0 99 0 - 5.5-12.0 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 5.5-11.2 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 5.7-17.1 HB ILE 100 + HB2 PRO 397 far 0 87 0 - 5.8-15.7 HB3 ARG 124 + HB2 PRO 397 far 0 100 0 - 9.0-23.6 Violated in 20 structures by 1.15 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 95 + HB2 PRO 397 far 0 93 0 - 7.3-10.8 QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.6-8.7 QG ARG 48 + HB2 PRO 97 far 0 99 0 - 8.8-18.3 Violated in 20 structures by 2.94 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.97: HG13 ILE 100 + HB2 PRO 97 OK 97 100 98 100 2.3-4.8 ~3385=64, 3478/3.0=62, ~3386=56, 2.1/2727=56...(19) HG13 ILE 100 - HB2 PRO 397 far 0 100 0 - 4.9-12.9 Violated in 2 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.95 A increased from 4.17 A): 2 out of 10 assignments used, quality = 0.96: QD1 ILE 100 + HB2 PRO 97 OK 92 100 93 100 2.9-5.2 2728/3.0=91, 2.1/3395=80, 2727=77, 3412/3.0=77...(14) QG2 ILE 100 + HB2 PRO 97 OK 44 89 50 100 4.1-6.3 3.2/3395=68, 4.0/3416=56, ~3385=56, 3.0/2727=53...(20) QD1 ILE 100 - HB2 PRO 397 poor 18 100 50 36 3.7-11.2 3487/7.1=21, 2727=15, 2731/3.8=4 QG2 ILE 100 - HB2 PRO 397 far 16 89 18 - 4.7-13.1 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 5.6-9.4 QD1 LEU 122 - HB2 PRO 397 far 0 93 0 - 6.3-17.2 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.4-10.9 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.5-7.7 QD2 LEU 122 - HB2 PRO 397 far 0 92 0 - 6.8-17.6 QQG VAL 104 - HB2 PRO 397 far 0 97 0 - 7.8-13.3 Violated in 1 structures by 0.00 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 97 - HB2 PRO 397 far 0 100 0 - 5.8-11.2 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.9-10.5 HB2 PHE 50 - HB2 PRO 97 far 0 63 0 - 8.8-17.0 QD ARG 103 - HB2 PRO 397 far 0 95 0 - 9.1-17.9 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 9.3-21.4 HB2 PHE 50 - HB2 PRO 397 far 0 63 0 - 9.9-15.4 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 9 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 61 90 68 100 3.0-4.2 3.8=100 HA GLU 54 - HB2 PRO 97 far 5 96 5 - 2.3-10.8 HA GLU 54 - HB2 PRO 397 far 5 96 5 - 2.7-10.3 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 4.3-9.1 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 5.1-15.4 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 5.4-13.8 HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.1-9.8 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 9.0-21.2 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 8 assignments used, quality = 0.96: HD2 PRO 97 + HB3 PRO 97 OK 95 100 95 100 3.0-3.9 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 25 90 30 92 3.4-4.3 3.8=90, 465/6.5=14, 6.8/3345=2 HD3 PRO 58 - HB3 PRO 97 far 7 100 8 - 3.7-15.1 HA GLU 54 - HB3 PRO 397 far 7 96 8 - 2.1-9.4 HA GLU 54 - HB3 PRO 97 far 5 96 5 - 2.5-10.7 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 4.0-8.3 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 4.6-9.6 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 5.8-12.4 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 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 - 5.8-10.6 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 2.3-2.3 2.3=100 HB2 PRO 97 - HG3 PRO 98 far 0 99 0 - 4.1-5.5 HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 5.7-11.9 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 6.1-15.0 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 12 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 QD ARG 103 - HG3 PRO 398 far 0 97 0 - 5.3-21.8 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 5.9-15.4 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.7-8.9 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 6.7-25.7 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 7.4-10.0 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.9-8.2 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 8.1-13.2 HB2 PHE 50 - HG3 PRO 97 far 0 81 0 - 8.4-16.2 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 8.5-12.7 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 9.6-15.0 HB2 PHE 50 - HG3 PRO 397 far 0 81 0 - 9.9-14.9 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 97 - HG3 PRO 397 far 10 100 10 - 3.8-12.7 HA PRO 97 - HG3 PRO 98 far 2 98 3 - 4.3-4.7 HA PRO 97 - HG3 PRO 398 far 0 98 0 - 8.3-12.7 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 30 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 HA GLU 113 - HG2 PRO 409 far 12 79 15 - 2.4-15.2 HD3 PRO 58 - HG3 PRO 397 far 7 100 8 - 2.5-7.4 HA GLU 54 - HG3 PRO 97 far 2 96 3 - 2.9-9.8 HA GLU 54 - HG3 PRO 397 far 2 96 3 - 2.9-9.1 HD3 PRO 98 - HG3 PRO 397 far 2 90 3 - 3.3-14.7 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 4.0-13.3 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.4-8.1 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.5-6.1 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.0-5.7 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 5.7-15.4 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 5.8-9.6 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 6.0-14.2 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.2-9.1 HA GLU 54 - HG3 PRO 398 far 0 93 0 - 6.8-14.8 QA GLY 128 - HG2 PRO 409 far 0 83 0 - 7.5-26.8 HD3 PRO 112 - HG2 PRO 409 far 0 93 0 - 7.5-12.4 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.5-9.9 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.7-8.1 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 7.7-24.2 HD3 PRO 58 - HG3 PRO 98 far 0 98 0 - 8.1-19.7 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 8.2-25.9 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.0-11.1 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 9.2-13.3 QA GLY 128 - HG2 PRO 109 far 0 83 0 - 9.4-22.3 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 9.5-27.0 HD3 PRO 98 - HG3 PRO 398 far 0 87 0 - 9.5-12.1 HD3 PRO 58 - HG2 PRO 409 far 0 99 0 - 9.6-15.1 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 9.9-31.4 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 2 out of 28 assignments used, quality = 0.81: QD1 ILE 100 + HG3 PRO 97 OK 70 73 98 98 1.3-3.2 3385/1.8=61, 3412/2.3=50, 2728/2.3=42, ~3386=26...(14) QD1 LEU 118 + HG2 PRO 109 OK 36 61 60 97 1.6-5.9 3685/2.3=52, 3675/2.3=49, 3670/2.3=48, 3681/1.8=30...(12) QD1 ILE 100 - HG3 PRO 398 poor 14 70 20 - 3.1-14.9 QG2 ILE 100 - HG3 PRO 398 poor 11 98 50 23 1.6-16.7 3449/3.8=17, ~3483=4, 1193/5.0=1, ~2731=1 QG2 ILE 100 - HG3 PRO 97 far 10 100 10 - 3.0-4.7 QD2 LEU 118 - HG2 PRO 109 far 10 95 10 - 2.4-5.6 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 3.6-6.0 QD1 ILE 100 - HG3 PRO 397 far 0 73 0 - 4.4-9.3 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 5.8-11.2 QD2 LEU 118 - HG2 PRO 409 far 0 95 0 - 6.2-14.0 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 6.5-15.6 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 6.6-9.8 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 6.7-8.6 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 7.3-21.2 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 7.6-11.8 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 7.6-10.2 QG1 VAL 88 - HG2 PRO 409 far 0 99 0 - 7.8-11.9 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 7.8-9.2 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 8.1-16.2 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.2-11.7 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 8.2-12.0 HB3 LEU 96 - HG2 PRO 409 far 0 89 0 - 8.3-15.6 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.4-12.7 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.5-11.0 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 9.0-11.8 QD2 LEU 118 - HG3 PRO 398 far 0 94 0 - 9.7-22.6 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 9.9-17.5 QD2 LEU 118 - HG3 PRO 97 far 0 97 0 - 10.0-12.5 Violated in 1 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-2.7 2.3=100 HD3 PRO 58 - HG2 PRO 397 far 12 100 13 - 1.9-6.8 HA GLU 54 - HG2 PRO 397 far 6 85 8 - 1.5-7.7 HA GLU 54 - HG2 PRO 97 far 6 85 8 - 2.0-8.4 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 3.3-13.2 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 3.6-14.1 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 4.6-8.7 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.4-6.1 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 9.1-15.5 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 7 68 10 - 3.0-7.9 HD2 PRO 58 + HG2 PRO 97 far 3 68 5 - 3.8-11.8 HA LEU 96 + HG2 PRO 97 far 0 100 0 - 4.3-4.7 HA LEU 96 + HG2 PRO 397 far 0 100 0 - 5.9-9.2 Violated in 13 structures by 0.14 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 4.0-4.0 3.8=100 HA PRO 97 - HG2 PRO 397 far 7 100 8 - 3.5-12.0 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 96 + HG3 PRO 97 OK 97 99 98 100 1.9-4.8 3327/2.3=93, 3413/2.3=91, 1748/1.8=82, ~3325=57...(13) QD2 LEU 96 - HG3 PRO 398 far 5 97 5 - 4.7-13.5 QD2 LEU 96 - HG3 PRO 397 far 0 99 0 - 5.5-8.1 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 6.4-9.0 QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 7.3-10.4 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 8.8-12.4 Violated in 3 structures by 0.01 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.16 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + HG2 PRO 97 OK 87 99 88 100 2.9-4.9 3327/2.3=94, 3413/2.3=92, 252/243=88, 1748=84...(18) QD2 LEU 96 - HG2 PRO 397 far 0 99 0 - 5.4-8.4 Violated in 5 structures by 0.08 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 1 out of 13 assignments used, quality = 0.88: QD1 ILE 100 + HD2 PRO 97 OK 88 90 98 100 1.7-3.6 2728/1.8=73, 2731=67, 3385/2.3=66, 3405/2.3=44...(16) HB3 LEU 96 - HD2 PRO 97 poor 18 73 25 - 2.7-4.8 QD1 ILE 100 - HD2 PRO 397 far 7 90 8 - 3.5-9.2 HB3 LEU 96 - HD2 PRO 397 far 0 73 0 - 4.3-8.8 QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 4.4-6.6 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.0-7.5 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 5.7-11.5 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.0-10.3 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 7.1-11.6 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 7.9-11.5 QD1 LEU 122 - HD2 PRO 397 far 0 65 0 - 8.1-15.6 QD2 LEU 122 - HD2 PRO 397 far 0 63 0 - 8.7-15.9 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 9.2-17.1 Violated in 1 structures by 0.01 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + HD2 PRO 97 OK 87 99 88 100 1.7-4.3 3327/1.8=80, 4.8=63, 3472/3412=54, 1748/2.3=51...(19) QD2 LEU 96 - HD2 PRO 397 poor 20 99 20 - 3.9-7.9 Violated in 4 structures by 0.08 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 0.8-2.9 3327=100, 3413/1.8=71, 252/241=63, 3472/2728=62...(18) QD2 LEU 96 - HD3 PRO 397 far 2 100 3 - 3.9-7.0 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 96 + HD2 PRO 97 OK 91 96 95 100 2.5-5.4 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 0 96 0 - 5.5-9.1 Violated in 2 structures by 0.03 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 2.8-4.0 3418/2.3=83, 246=75, 3419/2.3=69, 233/3395=63...(12) H ILE 100 - HB2 PRO 397 far 0 98 0 - 6.7-13.3 H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.7-8.2 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 - 9.8-17.8 Violated in 20 structures by 8.99 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 8 assignments used, quality = 0.98: H ILE 100 + HG3 PRO 97 OK 98 100 100 98 2.3-3.4 246/2.3=75, 3419/1.8=58, 4.9/3405=31, 3435/5.6=31...(9) H ILE 100 - HG3 PRO 398 far 0 98 0 - 4.6-17.4 H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.0-7.3 H ARG 103 - HG3 PRO 398 far 0 96 0 - 6.4-20.7 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.5-7.9 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.2-11.8 H ARG 103 - HG3 PRO 98 far 0 96 0 - 8.3-10.6 H ILE 100 - HG3 PRO 397 far 0 100 0 - 8.4-11.0 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 3.9-4.9 3418/1.8=93, 246/2.3=86, 3492/3386=69, 4.9/3385=66...(10) H ILE 100 - HG2 PRO 397 far 0 98 0 - 8.2-11.5 H ARG 103 - HG2 PRO 97 far 0 93 0 - 8.2-9.7 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 = 0.95: QE TYR 52 + HD3 PRO 397 OK 88 96 93 100 2.2-4.3 2.2/241=98, ~243=78, 232/3.0=72, 237/2728=67...(15) QE TYR 52 + HD3 PRO 97 OK 61 96 68 94 2.1-4.5 228=38, 3423/1.8=35, 2.2/3421=32, 3485/2728=29...(10) Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 5.35 A increased from 4.75 A): 2 out of 2 assignments used, quality = 0.93: QD TYR 52 + HD3 PRO 397 OK 83 92 90 100 2.7-5.5 243/2.3=92, 241=91, 2.1/3382=84, 3432/2.3=82...(17) QD TYR 52 + HD3 PRO 97 OK 61 92 75 89 2.8-5.4 2.2/228=37, 3426/1.8=33, ~3423=26, ~3429=23...(10) 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 10 assignments used, quality = 0.87: 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 34 81 48 90 3.3-8.6 3487/2728=46, 1188/4.7=30, 463=24, 1189/3327=19...(12) HE22 GLN 59 - HD3 PRO 397 poor 19 100 35 55 4.2-13.4 3353/4.7=23, 3487/2728=17, 3347/3327=10, 3362/4.5=8...(6) HZ PHE 92 - HD3 PRO 397 poor 7 78 35 25 4.2-12.2 183/3327=12, 182/4.7=11, 2174/3379=4 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 5.2-8.5 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 6.2-12.2 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.6-8.9 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 7.0-10.1 H PHE 50 - HD3 PRO 97 far 0 85 0 - 8.2-16.1 H PHE 50 - HD3 PRO 397 far 0 85 0 - 9.5-15.3 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 = 0.89: QE TYR 52 + HD2 PRO 397 OK 78 87 90 100 1.5-4.1 ~241=70, ~243=67, 232/3.0=60, 231/2.3=53...(24) QE TYR 52 + HD2 PRO 97 OK 50 87 65 88 0.9-5.2 228/1.8=31, 2.2/3426=27, ~3421=20, 240/3413=19...(15) Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.87: QD TYR 52 + HD2 PRO 397 OK 77 81 95 100 1.5-4.4 241/1.8=79, 243/2.3=78, 3432/2.3=68, ~3382=53...(23) QD TYR 52 + HD2 PRO 97 OK 44 81 65 84 2.2-5.4 2.2/3423=29, 3421/1.8=27, ~228=25, ~3420=20...(10) 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 3.6-5.0 4.8=100 H LEU 96 + HD2 PRO 397 OK 29 99 33 91 3.9-8.0 1188/4.7=38, 3487/2731=35, 463/1.8=26, 1189/4.7=21...(13) HE22 GLN 59 - HD2 PRO 397 far 2 95 3 - 4.0-13.2 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 6.0-13.1 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 7.0-10.3 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.4-9.0 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 0 out of 11 assignments used, quality = 0.00: H GLY 57 - HD2 PRO 397 poor 11 96 23 53 3.5-6.5 400/3423=24, 4.1/1764=16, 823/2085=8, 5.8/979=8...(7) HE21 GLN 101 - HD2 PRO 97 far 10 99 10 - 4.8-9.3 H GLY 57 - HD2 PRO 97 far 7 96 8 - 4.4-9.8 HE21 GLN 59 - HD2 PRO 397 far 2 97 3 - 5.1-14.0 HE21 GLN 101 - HD2 PRO 397 far 0 99 0 - 6.2-11.6 H ALA 95 - HD2 PRO 397 far 0 93 0 - 6.4-10.6 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.6-8.3 HE21 GLN 59 - HD2 PRO 97 far 0 97 0 - 7.2-12.6 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 7.6-14.6 HE21 GLN 64 - HD2 PRO 397 far 0 73 0 - 9.0-13.1 H LEU 122 - HD2 PRO 97 far 0 89 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + HG2 PRO 397 OK 89 99 90 100 1.9-4.2 2.2/243=99, 232/2.3=77, ~241=67, 231=61...(14) QE TYR 52 + HG2 PRO 97 OK 57 99 68 85 1.7-4.6 228/2.3=35, 232/2.3=21, ~3421=21, 3485/2726=20...(9) 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 9 assignments used, quality = 0.00: HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 5.5-14.5 H LEU 96 + HG2 PRO 397 far 0 92 0 - 5.7-10.3 H LEU 96 + HG2 PRO 97 far 0 92 0 - 5.8-7.1 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 6.1-14.3 HZ PHE 92 + HG2 PRO 397 far 0 63 0 - 6.6-13.7 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 7.6-11.1 QD PHE 92 + HG2 PRO 397 far 0 100 0 - 8.8-12.0 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 9.0-10.7 H PHE 50 + HG2 PRO 97 far 0 71 0 - 9.3-17.1 Violated in 20 structures by 0.79 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 4 assignments used, quality = 0.25: QD TYR 52 + HG3 PRO 397 OK 25 85 30 100 3.8-6.9 243/1.8=85, 241/2.3=81, ~232=56, ~3382=53...(15) QD TYR 52 - HG3 PRO 97 far 15 85 18 - 2.5-6.9 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 6.4-8.7 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 6.9-9.2 Violated in 9 structures by 0.49 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 5.50 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.69: HA GLN 101 + HA PRO 98 OK 69 89 78 100 4.3-5.8 2.9/469=90, 3.8/4095=77, 3.6/3437=75, 3.8/4094=62...(11) HA GLN 101 - HA PRO 398 far 0 89 0 - 6.6-15.2 Violated in 8 structures by 0.10 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 - 9.0-12.7 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): 1 out of 4 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 3.8-5.2 454/469=82, 224/3.6=82, 3453/5.4=54, 246/5.0=54...(18) H ARG 103 - HA PRO 98 far 12 95 13 - 4.8-6.8 H ILE 100 - HA PRO 398 far 0 99 0 - 7.0-15.0 H ARG 103 - HA PRO 398 far 0 95 0 - 8.0-17.9 Violated in 2 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 0 out of 6 assignments used, quality = 0.00: H LEU 122 - HA PRO 398 poor 15 90 45 36 3.5-22.5 1675/3449=35 HE21 GLN 101 - HA PRO 98 far 0 99 0 - 5.1-8.0 H ALA 95 - HA PRO 98 far 0 92 0 - 8.2-10.7 H ALA 95 - HA PRO 398 far 0 92 0 - 8.9-13.6 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 9.2-20.4 HE21 GLN 101 - HA PRO 398 far 0 99 0 - 9.7-12.0 Violated in 14 structures by 0.67 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 3 assignments used, quality = 0.90: H ALA 102 + HA PRO 98 OK 90 93 98 99 1.9-4.2 467/469=66, 2.9/3448=59, 3.6/3433=48, 5.5/4095=41...(10) H GLY 106 - HA PRO 98 far 0 60 0 - 8.1-10.6 H ALA 102 - HA PRO 398 far 0 93 0 - 9.2-15.6 Violated in 1 structures by 0.04 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.29 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + HA PRO 98 OK 95 100 95 100 2.9-4.2 469=100, 454/3435=48, 467/3437=48, 453/3.6=48...(17) H GLN 101 - HA PRO 398 far 0 100 0 - 7.8-14.5 H ALA 116 - HA PRO 398 far 0 99 0 - 8.7-19.6 H GLN 59 - HA PRO 398 far 0 98 0 - 9.7-15.2 Violated in 4 structures by 0.06 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 3.0-3.6 3.6=100 H GLU 99 - HA PRO 398 far 0 78 0 - 9.0-13.3 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 2.7-4.1 3.9=100 H GLU 99 - HB2 PRO 398 far 0 95 0 - 8.5-14.4 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 4 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.8-4.6 3.9=100 H GLU 99 - HB3 PRO 398 far 0 95 0 - 7.4-15.2 H GLU 99 - HB VAL 104 far 0 65 0 - 8.3-10.9 H GLU 99 - HB VAL 404 far 0 65 0 - 8.6-19.2 Violated in 3 structures by 0.01 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 8 assignments used, quality = 0.52: H ARG 103 + HB VAL 104 OK 52 65 80 100 4.3-6.0 3583/1.9=95, 486/4.0=91, 3572/3.0=70, 495/4.4=64...(14) H ILE 100 - HB3 PRO 398 far 5 99 5 - 5.5-17.0 H ILE 100 - HB3 PRO 98 far 2 99 3 - 5.6-7.0 H ILE 100 - HB VAL 104 far 0 71 0 - 6.1-9.0 H ARG 103 - HB3 PRO 398 far 0 95 0 - 6.2-19.9 H ARG 103 - HB3 PRO 98 far 0 95 0 - 6.5-9.0 H ILE 100 - HB VAL 404 far 0 71 0 - 8.9-16.7 H ARG 103 - HB VAL 404 far 0 65 0 - 9.4-16.9 Violated in 7 structures by 0.07 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: HE22 GLN 107 + HB2 PRO 398 far 0 97 0 - 8.3-25.8 H LEU 96 + HB2 PRO 98 far 0 73 0 - 8.6-10.6 Violated in 20 structures by 4.01 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 2.6-3.3 1190/2.5=88, 5.6=88, 465/1.8=86, 1192/8.2=26...(6) H GLU 99 - HD2 PRO 398 far 0 95 0 - 6.1-13.6 Violated in 0 structures by 0.00 A. Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.94: H GLU 99 + HD3 PRO 98 OK 94 95 100 100 3.8-4.2 5.6=95, 1190/2.5=90, 3444/1.8=85, 1192/8.2=28...(7) H GLU 99 - HD3 PRO 398 far 2 95 3 - 5.6-14.8 H GLU 99 - HD2 PRO 426 far 0 86 0 - 9.5-27.8 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 2.1-2.7 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 7.5-10.4 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 - 7.1-11.4 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 5.13 A increased from 4.83 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 102 + HA PRO 98 OK 99 100 100 99 2.2-4.9 2.9/3437=75, 1793/469=55, 1796/2.3=46, 5.0/3433=44...(7) HB3 LEU 118 - HA PRO 398 far 0 73 0 - 6.7-23.3 QB ALA 102 - HA PRO 398 far 0 100 0 - 9.3-14.6 QB ALA 55 - HA PRO 398 far 0 98 0 - 9.8-15.2 Violated in 1 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 9 assignments used, quality = 0.00: QG2 ILE 100 - HA PRO 398 poor 13 76 48 36 2.6-15.0 1675/3436=30, 3405/3.8=5, 1193/3.6=2 HB3 LEU 96 - HA PRO 98 far 0 100 0 - 5.2-7.7 QD1 LEU 118 - HA PRO 398 far 0 98 0 - 5.4-19.2 QG2 ILE 100 - HA PRO 98 far 0 76 0 - 6.2-7.2 HB3 LEU 96 - HA PRO 398 far 0 100 0 - 6.8-13.2 QD2 LEU 118 - HA PRO 398 far 0 99 0 - 7.1-20.6 QD1 LEU 93 - HA PRO 98 far 0 96 0 - 8.0-11.3 QD1 LEU 93 - HA PRO 398 far 0 96 0 - 8.8-14.4 QD1 LEU 118 - HA PRO 98 far 0 98 0 - 9.6-12.4 Violated in 13 structures by 0.49 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 7 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.6-2.3 243=88, 3453/2.1=76, 3.6/416=66, 1674/1613=51...(16) H ARG 103 - QG GLU 99 far 0 87 0 - 5.3-6.8 QE PHE 47 - HG3 GLU 360 far 0 89 0 - 7.5-10.9 H ILE 100 - QG GLU 399 far 0 95 0 - 7.5-11.2 H GLU 67 - HG3 GLU 360 far 0 81 0 - 8.9-14.9 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.2-13.1 H ILE 100 - HG3 GLU 60 far 0 81 0 - 9.8-16.8 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 3 assignments used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.7-3.5 4.3=100 H GLU 99 - QG GLU 399 far 0 99 0 - 5.8-11.8 H GLU 99 - HG3 GLU 60 far 0 89 0 - 9.9-17.2 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 2.2-2.9 3.2=100 H GLU 99 - QB GLU 399 far 0 100 0 - 7.0-12.1 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 6 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.4-3.5 4.0=85, 243/2.1=76, 224/3.2=57, 4.0/1612=38...(16) H ARG 103 - QB GLU 99 far 0 99 0 - 6.1-6.9 H GLU 67 - HB2 GLU 413 far 0 38 0 - 7.1-18.4 H ILE 100 - QB GLU 399 far 0 100 0 - 8.9-10.6 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 9.3-15.6 H ARG 103 - HB2 GLU 413 far 0 56 0 - 9.7-23.8 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 25 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 - 3.0-5.3 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.6-6.5 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 5.1-11.4 QG PRO 126 - HG3 GLU 360 far 0 69 0 - 5.2-26.7 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.3-7.2 HB3 PRO 58 - HG3 GLU 360 far 0 53 0 - 5.4-11.2 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 5.8-11.4 QB GLU 99 - QG GLU 399 far 0 100 0 - 6.2-9.8 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 6.5-14.3 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.6-9.4 HB2 GLU 125 - HG3 GLU 360 far 0 84 0 - 6.9-28.8 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 7.1-10.9 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 7.3-13.8 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 7.5-14.2 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 7.7-12.8 QG PRO 126 - QG GLU 399 far 0 83 0 - 7.7-21.7 HG3 GLN 101 - HG3 GLU 60 far 0 89 0 - 8.2-15.2 HG3 GLN 101 - HG3 GLU 360 far 0 89 0 - 8.5-13.0 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 8.8-14.3 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 9.0-21.5 QG PRO 126 - QG GLU 99 far 0 83 0 - 9.5-14.8 QB GLU 99 - HG3 GLU 60 far 0 90 0 - 9.7-17.1 HB2 GLN 101 - HG3 GLU 60 far 0 86 0 - 9.8-17.0 HB2 GLN 101 - HG3 GLU 360 far 0 86 0 - 9.8-15.2 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 9 assignments used, quality = 0.58: HB2 ARG 103 + HA ILE 100 OK 58 60 100 97 2.6-4.3 2.9/3548=63, 2.9/3549=63, 3.3/3461=39, 4.0/3496=25...(9) HB3 PRO 98 - HA ILE 400 poor 18 78 23 - 4.1-19.8 QB ARG 123 - HA ILE 100 far 0 99 0 - 4.5-8.1 HB VAL 104 - HA ILE 100 far 0 100 0 - 4.6-7.9 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.5-6.5 QB ARG 123 - HA ILE 400 far 0 99 0 - 6.3-16.0 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.8-8.9 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 7.8-17.4 HB3 PRO 126 - HA ILE 400 far 0 92 0 - 9.0-27.5 Violated in 1 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 13 assignments used, quality = 0.00: HG3 GLN 101 + HB ILE 100 far 0 96 0 - 4.5-7.5 HG3 GLN 101 + HB ILE 400 far 0 96 0 - 4.6-17.0 HB2 GLN 101 + HB ILE 100 far 0 90 0 - 5.1-6.1 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.4-5.8 HB3 PRO 97 + HB ILE 400 far 0 99 0 - 5.7-15.9 QB GLU 54 + HB ILE 400 far 0 76 0 - 5.8-12.8 HB2 GLN 101 + HB ILE 400 far 0 90 0 - 5.8-16.4 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 6.6-7.9 QB GLU 54 + HB ILE 100 far 0 76 0 - 6.7-13.1 QB GLU 99 + HB ILE 400 far 0 100 0 - 6.8-13.5 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 8.2-15.5 QG PRO 126 + HB ILE 400 far 0 65 0 - 8.7-22.8 QG PRO 126 + HB ILE 100 far 0 65 0 - 9.8-16.9 Violated in 20 structures by 0.56 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.66: QG GLU 99 + HB ILE 100 OK 66 73 90 100 4.1-4.8 1613/2.1=79, 3477/2.9=70, 3475/2.9=67, ~1612=57...(12) QG GLU 125 - HB ILE 100 far 0 97 0 - 5.7-13.0 QG GLU 99 - HB ILE 400 far 0 73 0 - 6.9-12.5 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.4-9.9 Violated in 2 structures by 0.01 A. Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 0 out of 2 assignments used, quality = 0.00: HB2 PRO 97 + HB ILE 100 far 2 99 3 - 5.3-7.1 HB2 PRO 97 + HB ILE 400 far 0 99 0 - 5.8-15.7 Violated in 20 structures by 0.69 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 0 out of 5 assignments used, quality = 0.00: HD3 PRO 97 + HB ILE 100 far 17 100 18 - 3.7-5.7 QD ARG 103 + HB ILE 100 far 0 96 0 - 4.6-7.1 HD3 PRO 97 + HB ILE 400 far 0 100 0 - 6.8-12.5 QD ARG 124 + HB ILE 400 far 0 97 0 - 8.5-19.0 QD ARG 124 + HB ILE 100 far 0 97 0 - 8.7-12.6 Violated in 17 structures by 0.29 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 3.8-4.6 2.9/1136=91, 3331/3463=76, 6.1=71, ~1137=56...(16) HA GLN 101 - HB ILE 400 far 0 100 0 - 8.1-15.0 Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.44 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.93: QD ARG 103 + HA ILE 100 OK 93 97 95 100 3.1-5.6 2.5/3549=93, 2.5/3548=92, 3.3/3455=84, 4007/4005=62...(11) HD3 PRO 97 - HA ILE 100 far 2 87 3 - 5.4-7.2 HD3 PRO 97 - HA ILE 400 far 0 87 0 - 9.3-13.3 Violated in 1 structures by 0.03 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 400 far 0 65 0 - 9.9-15.4 Violated in 20 structures by 7.03 A. Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.82: QD1 LEU 96 + HB ILE 100 OK 82 100 83 100 1.7-5.2 ~3465=64, 3468/2.9=61, 2.1/3464=52, 1140/1136=52...(17) QD1 LEU 96 - HB ILE 400 far 0 100 0 - 6.7-10.7 Violated in 4 structures by 0.12 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 5.43 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + HB ILE 100 OK 87 100 88 100 1.8-5.5 3465/2.1=100, 2.1/3463=95, 3472/3.2=93, 3469/2.9=78...(16) QD2 LEU 96 - HB ILE 400 far 0 100 0 - 5.8-9.2 Violated in 6 structures by 0.05 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.21: QD2 LEU 96 + QG2 ILE 100 OK 21 100 23 94 2.9-6.0 3472/3.0=44, 3469/3.2=25, ~3463=24, 3471/3.2=21...(15) QD2 LEU 96 - QG2 ILE 400 far 0 100 0 - 4.5-8.5 Violated in 18 structures by 1.66 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 - 8.2-10.9 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 1 out of 8 assignments used, quality = 0.78: QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 QG2 ILE 100 - HG12 ILE 100 far 7 100 8 - 2.3-3.2 HB3 LEU 96 - HG12 ILE 100 far 7 87 8 - 1.8-5.6 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 5.5-8.8 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 6.6-10.5 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 6.8-9.3 QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 8.1-16.0 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 8.2-10.4 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 2.0-4.3 3463/2.9=69, 2.1/3469=67, ~3472=63, 3951/3953=61...(22) QD1 LEU 96 - HG12 ILE 400 far 0 100 0 - 7.2-9.2 Violated in 2 structures by 0.08 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 1.6-4.4 3472/2.1=97, 3465/3.2=91, 2.1/3468=84, 3471/1.8=72...(20) QD2 LEU 96 - HG12 ILE 400 far 0 100 0 - 6.0-8.2 Violated in 1 structures by 0.02 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + HG13 ILE 100 OK 92 100 93 100 3.0-5.6 3468/1.8=96, 3463/2.9=87, ~3472=82, 2.1/3471=82...(19) QD1 LEU 96 - HG13 ILE 400 far 0 100 0 - 7.3-9.5 Violated in 3 structures by 0.08 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + HG13 ILE 100 OK 90 100 90 100 2.0-5.8 3472/2.1=100, 3465/3.2=96, 3469/1.8=89, 2.1/3470=75...(18) QD2 LEU 96 - HG13 ILE 400 far 0 100 0 - 6.0-8.0 Violated in 3 structures by 0.05 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.62 A increased from 3.41 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QD1 ILE 100 OK 92 100 93 100 1.5-4.1 3465/3.0=62, 3327/2728=44, 8182/8114=40, 3469/2.1=37...(23) QD2 LEU 96 - QD1 ILE 400 far 2 100 3 - 3.6-6.7 Violated in 3 structures by 0.03 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 4 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 5.3-9.0 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 8.2-10.9 HB3 LEU 122 - HG13 ILE 400 far 0 96 0 - 9.7-17.1 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.37 A increased from 3.89 A): 2 out of 13 assignments used, quality = 0.88: QB GLU 99 + HG13 ILE 100 OK 85 97 88 100 3.0-4.6 2.1/3475=71, 3453/233=63, ~3477=53, ~2230=53...(14) HB2 GLN 101 + HG13 ILE 100 OK 22 100 23 98 3.9-6.0 3532/233=57, 1134/3491=54, 3506/3470=34, 6.1/424=32...(13) HB3 PRO 97 - HG13 ILE 100 poor 18 81 23 - 3.9-5.6 HG3 GLN 101 - HG13 ILE 100 far 12 100 13 - 4.0-7.8 HB3 PRO 58 - HG13 ILE 400 far 6 85 8 - 4.3-10.4 HB3 PRO 97 - HG13 ILE 400 far 4 81 5 - 4.3-13.2 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 5.6-14.6 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 6.0-9.2 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 6.7-13.9 QB GLU 99 - HG13 ILE 400 far 0 97 0 - 7.4-11.0 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 9.2-15.7 QG PRO 126 - HG13 ILE 400 far 0 96 0 - 9.2-23.2 HB2 GLU 125 - HG13 ILE 400 far 0 100 0 - 9.8-22.7 Violated in 0 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.6-3.5 3477/1.8=82, 1613/3.2=68, 2.1/3474=61, 3457/2.9=60...(12) QG GLU 99 - HG13 ILE 400 far 0 89 0 - 5.9-10.3 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 5.9-13.2 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 0 out of 13 assignments used, quality = 0.00: HB3 PRO 58 + HG12 ILE 400 far 7 96 8 - 3.3-9.5 HB2 GLN 101 + HG12 ILE 100 far 5 99 5 - 3.3-5.6 HG3 GLN 101 + HG12 ILE 100 far 0 97 0 - 3.7-6.2 QB GLU 99 + HG12 ILE 100 far 0 89 0 - 3.7-6.0 HB3 PRO 97 + HG12 ILE 100 far 0 63 0 - 4.5-5.9 HB3 PRO 58 + HG12 ILE 100 far 0 96 0 - 4.7-8.8 HB3 PRO 97 + HG12 ILE 400 far 0 63 0 - 5.3-13.6 HG3 GLN 101 + HG12 ILE 400 far 0 97 0 - 5.8-14.7 HB2 GLN 101 + HG12 ILE 400 far 0 99 0 - 7.1-14.3 QB GLU 99 + HG12 ILE 400 far 0 89 0 - 8.5-12.3 QG PRO 126 + HG12 ILE 100 far 0 100 0 - 9.5-17.9 QG PRO 126 + HG12 ILE 400 far 0 100 0 - 9.5-23.4 HB2 GLU 125 + HG12 ILE 100 far 0 100 0 - 9.6-17.1 Violated in 8 structures by 0.16 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.35 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.80: QG GLU 99 + HG12 ILE 100 OK 80 89 90 100 2.0-4.8 3475/1.8=74, 1613/3.2=65, 3457/2.9=57, 4.7/237=50...(11) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 6.9-14.6 QG GLU 99 - HG12 ILE 400 far 0 89 0 - 7.1-10.6 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.3-11.8 Violated in 4 structures by 0.05 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 2.4-4.6 2728/2.1=97, ~3412=74, 3.0/3395=69, ~3385=68...(16) QD ARG 103 - HG13 ILE 100 far 0 96 0 - 6.0-8.8 HD3 PRO 97 - HG13 ILE 400 far 0 100 0 - 6.7-10.1 QD ARG 124 - HG13 ILE 400 far 0 97 0 - 8.8-19.2 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 9.4-13.9 HB2 PHE 50 - HG13 ILE 100 far 0 65 0 - 10.0-17.2 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 8 assignments used, quality = 0.00: HD3 PRO 58 + HG13 ILE 400 poor 13 63 20 - 3.2-7.7 HD3 PRO 58 + HG13 ILE 100 far 5 63 8 - 4.1-12.4 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 7.3-9.7 HA3 GLY 94 + HG13 ILE 400 far 0 100 0 - 7.8-17.2 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 8.0-12.6 HA2 GLY 94 + HG13 ILE 400 far 0 57 0 - 8.5-16.1 HA GLU 113 + HG13 ILE 400 far 0 97 0 - 9.4-18.9 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 9.7-12.4 Violated in 18 structures by 1.04 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.86 A increased from 4.57 A): 2 out of 14 assignments used, quality = 0.97: HD2 PRO 97 + HG12 ILE 100 OK 96 98 98 100 1.8-4.9 3375=96, 3412/2.1=94, 2.3/3386=80, ~2728=77...(16) HD3 PRO 58 + HG12 ILE 400 OK 36 99 38 96 2.5-7.3 ~8117=63, ~8116=63, 3483/3.0=58, 2731/2.1=19 HD3 PRO 58 - HG12 ILE 100 far 12 99 13 - 3.1-12.2 HD3 PRO 98 - HG12 ILE 400 poor 8 68 50 22 3.3-16.1 3483/3.0=12, ~3405=5, 2731/2.1=5 HA GLU 54 - HG12 ILE 400 far 4 78 5 - 4.3-10.5 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 5.4-11.9 HD2 PRO 97 - HG12 ILE 400 far 0 98 0 - 6.1-11.2 HA3 GLY 94 - HG12 ILE 400 far 0 81 0 - 6.1-16.2 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 6.1-8.0 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 6.3-9.0 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 8.1-11.6 HA GLU 113 - HG12 ILE 400 far 0 97 0 - 8.8-18.4 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.8-18.5 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 9.0-17.9 Violated in 1 structures by 0.02 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 4.15 A increased from 3.91 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG12 ILE 100 OK 93 93 100 100 3.6-4.0 3.9=100 Violated in 2 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 14 assignments used, quality = 0.23: HD3 PRO 58 + HB ILE 400 OK 23 99 30 77 3.8-7.6 ~8117=43, ~8116=43, 2731/3.2=15, 3481/3.0=15 HD3 PRO 98 - HB ILE 400 lone 5 68 50 14 1.5-18.5 ~3405=6, 2731/3.2=4, 3481/3.0=3 HD2 PRO 97 - HB ILE 100 far 2 98 3 - 4.0-7.1 HA VAL 104 - HB ILE 100 far 2 96 3 - 4.7-7.0 HD3 PRO 58 - HB ILE 100 far 0 99 0 - 4.9-11.9 HA3 GLY 94 - HB ILE 400 far 0 81 0 - 5.6-18.2 HA GLU 54 - HB ILE 400 far 0 78 0 - 6.1-12.1 HA GLU 54 - HB ILE 100 far 0 78 0 - 6.5-13.1 HD2 PRO 97 - HB ILE 400 far 0 98 0 - 6.9-13.5 QA GLY 128 - HB ILE 100 far 0 60 0 - 7.2-17.5 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 8.1-9.5 HA3 GLY 94 - HB ILE 100 far 0 81 0 - 8.7-12.9 HA GLU 113 - HB ILE 400 far 0 97 0 - 9.4-18.2 HD2 PRO 126 - HB ILE 100 far 0 95 0 - 9.5-16.8 Violated in 19 structures by 2.22 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: HA ARG 123 + QD1 ILE 100 poor 20 89 23 - 2.7-8.5 HB THR 56 + QD1 ILE 100 far 0 85 0 - 5.1-11.3 HB THR 56 + QD1 ILE 400 far 0 85 0 - 5.3-9.3 HA LEU 122 + QD1 ILE 100 far 0 100 0 - 6.2-9.2 HA ARG 123 + QD1 ILE 400 far 0 89 0 - 8.9-12.5 HA ALA 61 + QD1 ILE 100 far 0 99 0 - 9.0-12.6 HA ALA 61 + QD1 ILE 400 far 0 99 0 - 9.5-11.1 Violated in 13 structures by 0.67 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 4.73 A increased from 3.98 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + QD1 ILE 400 OK 86 100 88 99 2.5-5.0 2.2/3486=84, 237=77, 231/3385=37, 3423/3412=26...(7) QE TYR 52 + QD1 ILE 100 OK 61 100 83 74 2.1-4.8 228/2728=26, 240/3472=25, 237=20, 2179/8117=17...(6) Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.30: QD TYR 52 + QD1 ILE 400 OK 30 98 33 93 3.0-6.4 2.2/237=68, 243/3385=50, 40/3412=27, 241/3374=26...(6) QD TYR 52 - QD1 ILE 100 poor 20 98 20 - 2.7-6.2 Violated in 7 structures by 0.63 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 8 assignments used, quality = 0.00: H LEU 96 - QD1 ILE 400 poor 15 95 50 32 2.5-10.0 3427/3412=11, 1187=8, 463/3374=7, 7.1/2727=5...(6) H LEU 96 - QD1 ILE 100 far 12 95 13 - 4.3-7.0 HE22 GLN 59 - QD1 ILE 400 poor 6 99 23 25 3.3-10.9 3521/7.1=14, 866/2731=5, 4101/8.8=3, 3422/3374=3 HE22 GLN 59 - QD1 ILE 100 far 2 99 3 - 5.0-8.8 QD PHE 92 - QD1 ILE 100 far 0 100 0 - 6.7-8.1 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 7.1-9.7 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 7.3-8.6 H PHE 50 - QD1 ILE 100 far 0 65 0 - 9.3-15.3 Violated in 0 structures by 0.00 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 1.6-3.8 233/2.1=80, 237/2.1=79, 1674/3.0=58, 3495/3.2=56...(22) H ARG 103 - QD1 ILE 100 far 0 98 0 - 4.3-6.6 H ILE 100 - QD1 ILE 400 far 0 100 0 - 5.5-10.2 H ARG 103 - QD1 ILE 400 far 0 98 0 - 8.0-12.9 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 1.5-4.4 1137/2.1=87, 454/3488=72, 1136/3.2=67, 3491/2.1=64...(18) H GLN 59 - QD1 ILE 400 lone 4 100 23 18 4.3-7.6 834/2731=12, 6.9/3487=6 H GLN 59 - QD1 ILE 100 far 0 100 0 - 4.6-8.6 H GLN 101 - QD1 ILE 400 far 0 99 0 - 5.0-11.1 H ALA 116 - QD1 ILE 400 far 0 89 0 - 5.7-11.3 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.1-8.5 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.3-15.2 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 3 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.6-2.4 233=95, 237/1.8=80, 3488/2.1=66, 3.0/424=61...(19) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.0-6.4 H ILE 100 - HG13 ILE 400 far 0 96 0 - 7.9-11.2 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 6 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 1.7-4.1 1137/1.8=98, 454/233=87, 5.2=82, 1136/2.9=80...(20) H GLN 59 - HG13 ILE 400 far 0 99 0 - 5.5-11.3 H GLN 59 - HG13 ILE 100 far 0 99 0 - 7.1-12.7 H GLN 101 - HG13 ILE 400 far 0 100 0 - 7.5-12.3 H ALA 116 - HG13 ILE 100 far 0 97 0 - 8.9-12.2 H ALA 116 - HG13 ILE 400 far 0 97 0 - 8.9-15.9 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.8-3.4 237=95, 233/1.8=77, 3488/2.1=62, 454/1137=56...(20) H ARG 103 - HG12 ILE 100 far 0 89 0 - 4.9-6.1 H ILE 100 - HG12 ILE 400 far 0 96 0 - 8.9-12.0 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 1.6-3.2 1137=93, 231/237=80, 3494/2.9=68, 4.4/1611=61...(19) H GLN 59 - HG12 ILE 400 far 2 81 3 - 4.4-10.5 H GLN 59 - HG12 ILE 100 far 0 81 0 - 5.6-12.1 H ALA 116 - HG12 ILE 400 far 0 100 0 - 7.5-15.2 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.6-11.0 H GLN 101 - HG12 ILE 400 far 0 93 0 - 8.5-12.3 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 4.08 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.8-4.0 1136=99, 474/3.0=68, 1137/2.9=66, 231/3495=65...(19) H GLN 59 - HB ILE 400 far 0 93 0 - 6.0-11.3 H GLN 59 - HB ILE 100 far 0 93 0 - 6.6-11.9 H GLN 101 - HB ILE 400 far 0 99 0 - 7.5-14.2 H ALA 116 - HB ILE 100 far 0 100 0 - 7.7-9.8 H ALA 116 - HB ILE 400 far 0 100 0 - 8.0-14.3 H GLY 127 - HB ILE 100 far 0 93 0 - 9.6-18.6 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 3 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.2-3.7 4.0=94, 1674/2.1=68, 233/2.9=66, 237/2.9=66...(21) H ARG 103 - HB ILE 100 far 5 98 5 - 3.9-5.1 H ILE 100 - HB ILE 400 far 0 100 0 - 7.4-13.9 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 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 84 98 90 95 2.8-3.9 235/3548=43, 4.0/3455=39, 3562/3549=34, 230/3497=32...(10) H ILE 100 - HA ILE 400 far 0 100 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.78: H ALA 102 + HA ILE 100 OK 78 81 98 100 3.0-5.2 4.5/474=69, 6.9=41, 1213/6.1=40, 1214/6.1=39...(15) H GLY 106 - HA ILE 100 far 0 99 0 - 6.9-8.8 H ALA 102 - HA ILE 400 far 0 81 0 - 9.5-17.1 Violated in 1 structures by 0.02 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.3-3.6 3.6=100 H GLN 59 - HA ILE 400 far 0 93 0 - 8.4-13.7 H GLN 59 - HA ILE 100 far 0 93 0 - 9.0-14.5 H GLY 127 - HA ILE 100 far 0 93 0 - 9.1-18.0 H GLN 101 - HA ILE 400 far 0 99 0 - 9.2-14.5 H ALA 116 - HA ILE 400 far 0 100 0 - 9.3-16.9 H ALA 116 - HA ILE 100 far 0 100 0 - 9.9-11.9 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 3 assignments used, quality = 0.00: H GLY 110 + QA GLY 428 far 0 100 0 - 9.1-27.4 H GLU 113 + QA GLY 128 far 0 97 0 - 9.7-21.9 H GLY 110 + QA GLY 128 far 0 100 0 - 10.0-23.0 Violated in 20 structures by 8.38 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 1.4-2.8 3331=100, 3591/3501=60, 3.1/3509=53, 1140/2.9=47...(33) QD1 LEU 96 - HA GLN 401 far 0 100 0 - 6.2-9.4 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 10 assignments used, quality = 0.94: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.7-2.5 3597=59, 3591/3331=44, 726/738=40, 1211/3.6=33...(14) QD1 ILE 100 - HA GLN 101 far 7 100 8 - 2.6-5.3 QD1 LEU 122 - HA GLN 101 far 0 90 0 - 4.3-7.1 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 4.8-9.1 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 4.9-5.5 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 5.6-11.5 QQG VAL 104 - HA GLN 401 far 0 95 0 - 6.3-10.4 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 6.3-13.3 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 7.4-16.1 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 7.8-18.0 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 2.3-4.9 2.1/3331=99, 1752=96, 3.1/3509=86, 1141/2.9=71...(31) QD2 LEU 96 - HA GLN 401 far 0 97 0 - 5.5-9.2 Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.25 A increased from 4.00 A): 1 out of 4 assignments used, quality = 0.82: QD1 LEU 96 + HG2 GLN 101 OK 82 93 88 100 1.6-4.1 4092/1.8=72, 3324=64, 3331/434=57, 4065/3.0=53...(30) QD1 LEU 96 - HG2 GLN 401 far 12 93 13 - 3.7-10.8 QD1 LEU 96 - QG GLN 105 far 0 61 0 - 4.5-6.5 QD1 LEU 96 - QG GLN 405 far 0 61 0 - 8.4-10.8 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.71 A increased from 3.30 A): 1 out of 23 assignments used, quality = 0.53: QQG VAL 104 + QG GLN 105 OK 53 62 88 97 2.5-4.1 3600/2.1=60, 3601/3.3=46, 1219/1215=46, 5.3=35...(10) QD1 ILE 100 - HG2 GLN 401 far 15 100 15 - 2.8-13.1 QD1 ILE 100 - HG2 GLN 101 far 10 100 10 - 2.5-7.1 QQG VAL 104 - HG2 GLN 101 far 7 94 8 - 3.6-5.0 QG2 ILE 100 - HG2 GLN 401 far 2 92 3 - 3.5-15.0 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 4.6-12.2 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 5.2-7.9 QQG VAL 104 - QG GLN 405 far 0 62 0 - 5.4-10.8 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 5.6-18.6 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 5.7-20.1 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.1-9.3 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.4-11.1 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.5-9.1 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 6.8-17.4 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.9-11.3 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 7.3-18.3 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.6-10.1 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.7-10.0 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 7.9-15.2 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 7.9-12.8 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 8.3-13.6 QG1 VAL 88 - QG GLN 405 far 0 48 0 - 9.0-13.1 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 9.9-13.6 Violated in 1 structures by 0.02 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.50 A increased from 5.36 A): 2 out of 4 assignments used, quality = 0.86: QD2 LEU 96 + HG2 GLN 101 OK 82 100 83 100 1.9-5.8 2.1/3503=97, ~4092=76, 1752/3.8=70, 3592/3596=62...(31) QD2 LEU 96 + HG2 GLN 401 OK 23 100 50 46 3.2-10.3 1202/3.5=19, 1189/1183=14, 910/3337=13, 908/3333=6 QD2 LEU 96 - QG GLN 105 far 0 70 0 - 6.3-8.8 QD2 LEU 96 - QG GLN 405 far 0 70 0 - 7.8-11.0 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 = 0.90: QD1 LEU 96 + HB2 GLN 101 OK 90 100 90 100 1.4-4.9 3331/3.0=80, 3513/1.8=76, 1140/1134=67, 3503/3.0=64...(34) QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 5.5-10.9 QD1 LEU 96 - HB2 GLU 425 far 0 84 0 - 8.8-19.8 QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.4-16.2 Violated in 1 structures by 0.02 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.61: QD2 LEU 96 + HB2 GLN 101 OK 61 90 68 100 3.0-5.8 2.1/3506=94, 4064/1.8=82, ~3513=73, ~4065=72...(37) QD2 LEU 96 - HB2 GLN 401 far 16 90 18 - 5.0-10.2 QD2 LEU 96 - HB2 GLU 425 far 0 71 0 - 8.5-19.0 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 8.9-15.1 Violated in 11 structures by 0.17 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 13 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-2.9 3.0=100 HB VAL 104 - HA GLN 101 far 2 92 3 - 2.1-5.1 HG LEU 122 - HA GLN 101 far 0 90 0 - 6.4-9.3 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 7.0-9.5 HG LEU 118 - HA GLN 401 far 0 90 0 - 7.1-18.6 HG LEU 118 - HA GLN 101 far 0 90 0 - 7.2-9.8 HB VAL 104 - HA GLN 401 far 0 92 0 - 7.6-15.3 QB ARG 123 - HA GLN 101 far 0 76 0 - 7.6-11.9 QB ARG 123 - HA GLN 401 far 0 76 0 - 7.6-17.1 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 7.9-14.4 HB2 LEU 93 - HA GLN 401 far 0 83 0 - 8.0-12.8 HB3 GLU 125 - HA GLN 401 far 0 92 0 - 9.0-24.7 HG LEU 122 - HA GLN 401 far 0 90 0 - 9.0-20.0 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.47: HB2 LEU 96 + HA GLN 101 OK 47 99 48 100 1.9-5.6 3.1/3331=62, 3339=45, 3.1/1752=40, 1.8/3335=36...(29) QB ALA 117 - HA GLN 401 lone 0 90 43 1 2.9-17.1 HB2 LEU 96 - HA GLN 401 far 0 99 0 - 6.5-10.2 QB ALA 117 - HA GLN 101 far 0 90 0 - 8.1-11.1 QG ARG 108 - HA GLN 101 far 0 97 0 - 9.5-13.1 QB ALA 63 - HA GLN 401 far 0 97 0 - 10.0-14.8 Violated in 14 structures by 0.53 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 14 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.3-3.0 3.0=96, 437/1.8=69, 434/3.0=36, 4109/3531=22...(11) QG GLN 105 - HB3 GLN 101 far 0 60 0 - 4.5-6.9 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.7-6.9 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 6.0-13.1 HG3 GLU 60 - HB3 GLU 425 far 0 58 0 - 6.0-27.2 QG GLN 105 - HB3 GLU 425 far 0 36 0 - 6.6-26.2 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 7.4-12.5 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 7.5-29.0 HG2 GLN 101 - HB3 GLN 401 far 0 100 0 - 8.0-12.8 HB2 PRO 58 - HB3 GLU 425 far 0 50 0 - 8.7-21.1 HB2 PRO 98 - HB3 GLN 401 far 0 63 0 - 9.1-15.9 HG3 GLU 60 - HB3 GLN 401 far 0 89 0 - 9.1-15.4 HG2 GLU 114 - HB3 GLN 401 far 0 85 0 - 9.5-23.9 HG2 GLN 101 - HB3 GLU 425 far 0 72 0 - 9.6-27.2 Violated in 1 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.03 A increased from 3.58 A): 2 out of 22 assignments used, quality = 0.74: QQG VAL 104 + HB3 GLN 101 OK 65 71 93 99 3.0-4.3 3501/3.0=64, 1211/1214=46, 3517/1.8=43, 3591/3513=33...(13) HB3 LEU 96 + HB3 GLN 101 OK 25 76 33 100 1.8-7.2 3.1/3513=47, 3599/3.0=41, ~3509=39, 3.1/3515=36...(28) QD1 ILE 100 - HB3 GLN 101 far 2 89 3 - 4.1-6.9 QD2 LEU 118 - HB3 GLN 401 far 2 87 3 - 3.8-19.1 QD2 LEU 122 - HB3 GLU 125 far 2 36 5 - 3.0-7.6 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 4.4-8.9 QQG VAL 104 - HB3 GLN 401 far 0 71 0 - 4.7-12.3 QG2 ILE 100 - HB3 GLN 401 far 0 100 0 - 4.8-15.1 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 4.9-9.9 QD1 ILE 100 - HB3 GLN 401 far 0 89 0 - 4.9-13.2 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 5.4-18.3 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.6-7.0 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 5.7-20.2 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.8-8.4 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 6.2-12.2 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 6.3-11.9 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.5-10.5 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 7.1-11.3 QQG VAL 104 - HB3 GLU 425 far 0 44 0 - 7.3-17.7 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 8.3-12.0 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 8.6-11.5 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 9.6-20.2 Violated in 3 structures by 0.02 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.94: QD1 LEU 96 + HB3 GLN 101 OK 94 99 95 100 1.4-4.8 3331/3.0=81, 4062/1.8=81, 3503/3511=71, 4092/3.0=68...(33) QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 5.6-11.4 QD1 LEU 96 - HB3 GLU 425 far 0 70 0 - 9.5-18.4 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.5-14.8 Violated in 1 structures by 0.01 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.38: QD2 LEU 96 + HB3 GLN 101 OK 38 85 45 100 2.6-6.3 2.1/3513=93, 3507/1.8=82, ~3506=74, ~4062=74...(35) QD2 LEU 96 - HB3 GLN 401 far 8 85 10 - 5.1-11.1 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 8.9-13.7 QD2 LEU 96 - HB3 GLU 425 far 0 55 0 - 9.4-17.6 Violated in 17 structures by 0.40 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.2-2.9 3.0=100 HA GLN 101 - HB3 GLN 401 far 0 99 0 - 7.9-14.4 HA GLN 101 - HB3 GLU 425 far 0 71 0 - 9.0-24.7 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.49 A increased from 3.78 A): 2 out of 24 assignments used, quality = 0.77: QQG VAL 104 + HB2 GLN 101 OK 65 71 93 100 2.7-4.7 3501/3.0=75, 3512/1.8=64, 1211/1213=61, 3591/3506=43...(13) HB3 LEU 96 + HB2 GLN 101 OK 32 76 43 100 3.0-6.6 3.1/3506=60, ~3509=49, 3599/3.0=48, 3.1/3507=46...(30) QG2 ILE 100 - HB2 GLN 401 poor 20 100 20 - 4.2-14.1 QD1 ILE 100 - HB2 GLN 101 far 9 89 10 - 3.0-5.9 QD1 ILE 100 - HB2 GLN 401 far 9 89 10 - 4.2-12.2 QD2 LEU 122 - HB2 GLU 125 far 1 44 3 - 3.9-8.7 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 4.8-10.0 QQG VAL 104 - HB2 GLN 401 far 0 71 0 - 5.2-12.3 QD2 LEU 118 - HB2 GLN 401 far 0 87 0 - 5.3-18.7 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 5.5-17.5 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 5.6-19.3 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.6-8.2 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.6-6.3 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 5.7-11.3 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.3-10.2 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 6.4-13.6 QQG VAL 104 - HB2 GLU 425 far 0 53 0 - 6.7-18.4 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 7.0-11.0 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 7.0-12.8 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 8.3-21.2 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.8-13.2 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 8.9-11.6 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 9.1-18.4 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 9.7-21.6 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 5.29 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.84: HA PRO 97 + HG2 GLN 101 OK 84 100 88 96 3.6-5.4 4.5/4095=63, 6.4/3503=43, 6.1/3337=31, 6.4/3505=28...(9) HA PRO 97 - HG2 GLN 401 far 0 100 0 - 6.8-11.9 HA PRO 97 - QG GLN 105 far 0 71 0 - 9.2-12.1 Violated in 2 structures by 0.01 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 10 assignments used, quality = 0.41: HE22 GLN 59 + HA GLN 401 OK 25 97 43 61 3.3-16.0 3353/3331=32, 3347/1752=12, 4101/4089=12, 3487/7.1=10...(6) H LEU 96 + HA GLN 101 OK 22 97 23 100 4.8-7.5 3.8/3509=80, 4.9/3331=70, 3.8/3335=59, 1184/3.8=58...(9) H LEU 96 - HA GLN 401 far 17 97 18 - 5.0-11.4 QD PHE 92 - HA GLN 101 far 0 99 0 - 6.8-8.2 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.9-8.8 QD PHE 92 - HA GLN 401 far 0 99 0 - 8.5-10.2 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 9.0-13.2 H PHE 50 - HA GLN 401 far 0 60 0 - 9.3-18.3 HE22 GLN 107 - HA GLN 401 far 0 73 0 - 9.7-19.5 H PHE 50 - HA GLN 101 far 0 60 0 - 9.7-18.4 Violated in 13 structures by 1.17 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 4 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 3.3-4.4 244=97, 230/3.6=75, 486/738=60, 242/5.0=50...(15) H ILE 100 - HA GLN 101 far 0 99 0 - 4.5-4.9 H ILE 100 - HA GLN 401 far 0 99 0 - 9.8-12.7 QE PHE 47 - HA GLN 101 far 0 95 0 - 10.0-17.0 Violated in 1 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 9 assignments used, quality = 0.97: HE21 GLN 101 + HA GLN 101 OK 97 100 98 100 1.8-4.8 475=100, 3.5/434=84, 3.5/4089=82, 1.7/477=68...(11) HE21 GLN 59 - HA GLN 401 far 12 99 13 - 4.7-17.3 H ALA 95 - HA GLN 101 far 2 97 3 - 5.1-10.1 H ALA 95 - HA GLN 401 far 0 97 0 - 5.6-13.1 HE21 GLN 101 - HA GLN 401 far 0 100 0 - 6.3-12.6 H LEU 122 - HA GLN 101 far 0 81 0 - 7.3-9.6 H LEU 122 - HA GLN 401 far 0 81 0 - 8.0-19.4 H GLY 57 - HA GLN 401 far 0 99 0 - 8.9-12.4 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 9.8-13.2 Violated in 1 structures by 0.01 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 2.5-2.8 2.9=100 H ALA 116 - HA GLN 401 far 0 100 0 - 4.5-15.0 H GLN 59 - HA GLN 401 far 0 93 0 - 5.7-12.3 H ALA 116 - HA GLN 101 far 0 100 0 - 6.7-10.0 H GLN 59 - HA GLN 101 far 0 93 0 - 7.9-12.8 H GLN 101 - HA GLN 401 far 0 99 0 - 9.3-11.9 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 3.2-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 5.7-7.2 H ALA 102 - HA GLN 401 far 0 100 0 - 8.8-14.2 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 3.0-4.0 738=82, 3.2/3501=72, 486/244=49, 3576/3598=37...(12) H GLY 121 - HA GLN 401 far 0 90 0 - 5.5-19.9 H GLY 121 - HA GLN 101 far 0 90 0 - 7.3-10.4 H ARG 124 - HA GLN 401 far 0 83 0 - 9.2-21.3 H VAL 104 - HA GLN 401 far 0 90 0 - 10.0-15.2 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 8 assignments used, quality = 0.99: H ARG 103 + HB3 GLN 101 OK 97 99 98 100 4.2-5.5 458/1214=91, 244/3.0=87, 1794/5.6=65, 5.4/3512=44...(8) H ILE 100 + HB3 GLN 101 OK 65 100 65 100 3.7-5.8 3532/1.8=98, 231/3531=95, 4102/3.0=68, 234/3513=62...(15) H ARG 103 - HB3 GLU 425 far 0 70 0 - 7.4-26.2 H ILE 100 - HB3 GLU 125 far 0 72 0 - 8.6-15.0 QE PHE 47 - HB3 GLN 101 far 0 100 0 - 8.8-17.0 H ARG 103 - HB3 GLN 401 far 0 99 0 - 9.2-17.2 H ILE 100 - HB3 GLN 401 far 0 100 0 - 9.4-14.9 H ARG 103 - HB3 GLU 125 far 0 70 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 4 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.1-3.9 1214=97, 1213/1.8=96, 457/3531=58, 4104/3.0=47...(12) H ALA 102 - HB3 GLU 425 far 0 71 0 - 6.0-27.1 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.5-8.3 H GLY 106 - HB3 GLU 425 far 0 53 0 - 7.5-27.9 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 10 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.2-3.6 1134/1.8=85, 4.0=80, 457/1214=49, 4105/3.0=49...(19) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.0-7.7 H ALA 116 - HB3 GLN 401 far 0 100 0 - 5.4-17.4 H GLN 59 - HB3 GLN 401 far 0 81 0 - 8.1-14.2 H ALA 116 - HB3 GLN 101 far 0 100 0 - 8.3-12.5 H GLN 101 - HB3 GLU 425 far 0 63 0 - 8.9-24.3 H GLN 59 - HB3 GLU 425 far 0 51 0 - 8.9-22.6 H GLY 127 - HB3 GLN 401 far 0 81 0 - 9.3-29.7 H ALA 116 - HB3 GLU 125 far 0 71 0 - 9.3-18.2 H GLN 101 - HB3 GLN 401 far 0 93 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.33 A increased from 4.07 A): 1 out of 8 assignments used, quality = 0.87: H ILE 100 + HB2 GLN 101 OK 87 100 88 100 3.7-4.4 454/1134=84, 4102/3.0=42, 234/3506=39, 3495/6.4=28...(15) H ARG 103 - HB2 GLN 101 far 10 99 10 - 4.3-5.4 H ARG 103 - HB2 GLU 425 far 0 82 0 - 6.0-27.3 H ILE 100 - HB2 GLN 401 far 0 100 0 - 8.6-13.8 H ILE 100 - HB2 GLU 425 far 0 84 0 - 8.8-24.6 H ILE 100 - HB2 GLU 125 far 0 84 0 - 8.9-16.5 H ARG 103 - HB2 GLN 401 far 0 99 0 - 9.4-16.7 H ARG 103 - HB2 GLU 125 far 0 82 0 - 9.7-16.4 Violated in 1 structures by 0.00 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.93: H ALA 102 + HB2 GLN 101 OK 93 96 98 100 2.0-3.8 1213=96, 1214/1.8=86, 467/1134=67, 4104/3.0=37...(11) H ALA 102 - HB2 GLU 425 far 0 77 0 - 4.8-28.2 H GLY 106 - HB2 GLU 425 far 0 49 0 - 6.7-29.2 H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.3-8.5 H LEU 62 - HB2 GLN 401 far 0 68 0 - 9.9-13.1 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 9 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 6 83 8 - 2.5-9.4 H GLY 121 + HB2 GLN 401 far 4 81 5 - 3.6-21.1 H GLY 121 + HB2 GLU 125 far 0 62 0 - 4.7-11.1 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.1-5.9 H VAL 104 + HB2 GLU 425 far 0 62 0 - 7.2-25.9 H VAL 104 + HB2 GLN 401 far 0 81 0 - 7.5-17.1 H ALA 115 + HB2 GLN 401 far 0 100 0 - 8.8-19.3 H GLY 128 + HB2 GLU 425 far 0 83 0 - 9.0-34.9 H GLY 121 + HB2 GLN 101 far 0 81 0 - 9.2-12.6 Violated in 19 structures by 0.88 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 2.1-2.7 1134=78, 3531/1.8=65, 457/1213=44, 231/3532=42...(17) H GLY 127 - HB2 GLU 125 far 4 44 10 - 2.3-6.9 H ALA 116 - HB2 GLN 401 far 0 95 0 - 6.5-17.4 H GLN 59 - HB2 GLN 401 far 0 60 0 - 7.6-13.6 H GLN 101 - HB2 GLU 425 far 0 59 0 - 7.8-25.1 H ALA 116 - HB2 GLN 101 far 0 95 0 - 8.9-12.6 H GLN 59 - HB2 GLU 425 far 0 44 0 - 9.0-24.0 H GLN 101 - HB2 GLN 401 far 0 78 0 - 9.1-13.1 H GLN 59 - HB2 GLN 101 far 0 60 0 - 9.6-14.6 H ALA 116 - HB2 GLU 125 far 0 75 0 - 9.7-19.7 H GLY 127 - HB2 GLN 401 far 0 60 0 - 9.9-29.9 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 8 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 - 6.2-8.6 H ILE 100 - HA ARG 103 far 0 100 0 - 6.9-7.8 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.8-10.7 HZ2 TRP 72 - HA LEU 386 far 0 67 0 - 8.0-13.0 QE PHE 47 - HA LEU 386 far 0 63 0 - 8.1-11.9 H GLU 67 - HA LEU 86 far 0 33 0 - 8.6-12.8 H GLU 67 - HA LEU 386 far 0 33 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 10 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.4-3.6 3.6=100 H GLY 121 - HA ARG 103 far 0 99 0 - 6.3-9.9 H GLU 41 - HA LEU 86 far 0 63 0 - 7.1-15.0 H GLY 121 - HA ARG 403 far 0 99 0 - 7.7-23.2 H ARG 70 - HA LEU 86 far 0 62 0 - 8.0-10.5 H ALA 115 - HA LEU 386 far 0 38 0 - 8.5-13.7 H ARG 124 - HA ARG 103 far 0 63 0 - 8.6-11.7 H ARG 70 - HA LEU 386 far 0 62 0 - 8.9-11.6 H ARG 124 - HA ARG 403 far 0 63 0 - 9.0-24.8 H LEU 73 - HA LEU 86 far 0 54 0 - 9.7-12.9 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 LEU 118 - HB3 ARG 103 far 0 97 0 - 4.5-8.5 HA ARG 103 - HB2 ARG 424 far 0 46 0 - 5.9-26.8 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 6.2-26.1 HA PRO 98 - HB3 ARG 403 far 0 81 0 - 6.3-20.2 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 6.5-12.7 HA GLU 67 - QB ARG 346 far 0 29 0 - 6.6-10.3 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 6.8-8.9 HA2 GLY 57 - HB2 ARG 424 far 0 25 0 - 7.0-19.7 HA GLU 67 - QB ARG 46 far 0 29 0 - 7.0-9.7 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 8.3-20.7 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 8.5-17.1 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 8.5-20.0 HA3 GLY 39 - QB ARG 46 far 0 30 0 - 9.2-11.7 HA2 GLY 57 - HB3 ARG 103 far 0 68 0 - 9.2-17.0 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 10 assignments used, quality = 0.79: QD1 LEU 122 + HB2 ARG 103 OK 73 85 95 90 1.6-3.3 3556/1.8=34, 4007/3.3=32, ~4008=19, 3555/2.9=17...(14) QD2 LEU 122 + HB2 ARG 103 OK 23 83 33 85 1.9-5.1 4008/3.3=28, ~4007=20, ~3556=20, ~3546=13...(14) QQG VAL 104 - HB2 ARG 103 far 9 90 10 - 3.2-4.7 QG2 ILE 100 - HB2 ARG 103 far 5 96 5 - 2.8-4.9 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.2-6.8 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 5.8-8.2 QQG VAL 104 - HB2 ARG 403 far 0 90 0 - 8.4-11.9 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 8.7-17.8 QD1 ILE 100 - HB2 ARG 403 far 0 99 0 - 9.2-12.6 QG2 ILE 100 - HB2 ARG 403 far 0 96 0 - 9.3-13.3 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 12 assignments used, quality = 0.97: HA ARG 103 + HG3 ARG 103 OK 97 100 98 100 2.4-3.9 3.9=97, 3545/1.8=85, 3552/2.5=65, 3.0/3562=51...(15) HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 4.2-14.6 HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 4.3-16.9 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 4.6-10.0 HA PRO 98 - HG3 ARG 423 far 0 76 0 - 5.4-20.0 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 6.6-20.5 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 6.7-10.0 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.6-11.5 HA2 GLY 57 - HG3 ARG 403 far 0 68 0 - 8.2-17.1 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.9-11.7 HA LEU 118 - HG3 ARG 403 far 0 97 0 - 9.1-23.1 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 9.5-13.2 Violated in 1 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 1 out of 17 assignments used, quality = 0.92: HA ARG 103 + HG2 ARG 103 OK 92 100 93 100 2.3-3.7 3.9=70, 3544/1.8=61, 3552/2.5=53, 3.0/235=53...(14) HA LEU 86 - HG LEU 86 far 8 62 13 - 3.3-4.3 HA2 GLY 57 - HG2 ARG 423 far 2 62 3 - 2.8-13.3 HA2 GLY 57 - HG2 ARG 123 far 2 62 3 - 2.8-15.6 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 3.9-10.5 HA PRO 98 - HG2 ARG 423 far 0 74 0 - 4.0-20.1 HA LEU 86 - HG LEU 386 far 0 62 0 - 4.8-10.9 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.2-9.9 HA3 GLY 39 - HG LEU 86 far 0 32 0 - 6.2-15.8 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.3-10.2 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 8.0-20.4 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.3-12.2 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 8.4-10.7 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 8.5-23.1 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 9.0-16.0 HA GLU 76 - HG LEU 386 far 0 60 0 - 9.5-16.4 HA GLU 67 - HG LEU 386 far 0 31 0 - 9.6-13.8 Violated in 1 structures by 0.01 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.56 A increased from 3.16 A): 2 out of 18 assignments used, quality = 0.71: QD1 LEU 122 + QD ARG 103 OK 55 65 88 96 1.9-4.0 2.1/4008=50, 4007=47, 3543/3.3=39, 3556/3.3=22...(16) QD2 LEU 122 + QD ARG 103 OK 35 63 60 93 1.8-4.2 2.1/4007=58, 4008=36, ~3543=20, 3554/2.5=13...(15) QG2 ILE 100 - QD ARG 103 far 2 100 3 - 2.8-6.2 QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.6-5.5 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 5.3-7.9 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 5.4-9.4 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.8-11.5 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 8.0-14.0 QQG VAL 104 - QD ARG 403 far 0 73 0 - 8.4-11.6 QG2 ILE 100 - QD ARG 403 far 0 100 0 - 8.6-13.3 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 8.7-17.8 QD1 ILE 100 - QD ARG 403 far 0 90 0 - 9.2-12.9 HB3 LEU 96 - QD ARG 403 far 0 73 0 - 9.3-14.6 QD1 LEU 122 - QD ARG 403 far 0 65 0 - 9.3-15.5 QG2 VAL 77 - QD ARG 46 far 0 93 0 - 9.3-15.3 QD2 LEU 122 - QD ARG 403 far 0 63 0 - 9.4-17.1 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 9.8-13.2 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 15 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG2 ARG 403 far 0 57 0 - 3.6-24.0 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 4.0-8.8 QD ARG 124 - HG2 ARG 123 far 0 52 0 - 5.2-8.2 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.9-10.6 HA LEU 73 - HG LEU 86 far 0 53 0 - 6.3-9.8 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 7.3-13.9 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.4-10.5 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 7.9-12.7 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 8.9-14.0 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 9.1-18.6 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 9.1-14.2 HA LEU 73 - HG LEU 386 far 0 53 0 - 9.4-13.4 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 9.7-18.1 QD ARG 46 - HG LEU 86 far 0 65 0 - 9.9-16.5 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): 1 out of 13 assignments used, quality = 0.88: HA ILE 100 + HG2 ARG 103 OK 88 97 93 98 1.8-4.8 3549/1.8=71, 3455/2.9=56, 3461/2.5=39, 421=34...(10) HA ILE 100 - HG2 ARG 123 far 9 92 10 - 4.0-7.1 QA GLY 121 - HG2 ARG 103 far 2 73 3 - 4.1-10.1 QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.7-7.3 HB3 SER 79 - HG LEU 86 far 0 65 0 - 5.8-12.9 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 6.4-22.2 HB3 SER 79 - HG LEU 386 far 0 65 0 - 6.7-12.3 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 7.7-9.5 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 7.9-16.5 HA PRO 112 - HG LEU 386 far 0 46 0 - 8.5-13.4 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 9.1-13.5 HB3 SER 111 - HG LEU 386 far 0 63 0 - 9.7-12.7 HA PHE 92 - HG LEU 386 far 0 62 0 - 9.7-16.5 Violated in 4 structures by 0.11 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 1 out of 3 assignments used, quality = 0.83: HA ILE 100 + HG3 ARG 103 OK 83 100 85 98 1.8-5.1 3548/1.8=78, 3455/2.9=61, 3461/2.5=43, 3496/3562=22...(8) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 4.8-8.1 HA ILE 100 - HG3 ARG 423 far 0 98 0 - 8.9-15.9 Violated in 3 structures by 0.08 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 8 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.1-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 3.9-8.9 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 5.1-8.9 QD ARG 124 - HG3 ARG 403 far 0 57 0 - 5.2-24.8 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.1-11.7 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.7-10.8 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.7-12.9 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 9.4-18.0 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 4.06 A increased from 3.42 A): 2 out of 3 assignments used, quality = 0.74: HA ARG 46 + QD ARG 46 OK 60 61 100 98 2.4-4.0 4.4=78, 2.9/661=63, ~664=43, ~1961=36...(6) HA ILE 100 + QD ARG 103 OK 35 100 35 99 3.1-5.6 3548/2.5=64, 3549/2.5=63, 3455/3.3=53, 4005/4007=46...(11) HA GLN 71 - QD ARG 46 far 0 55 0 - 7.7-11.9 Violated in 0 structures by 0.00 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 7 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 1.9-3.4 445=85, 3545/2.5=66, 3544/2.5=58, 3.0/3560=45...(14) HA LEU 118 - QD ARG 103 far 0 87 0 - 4.3-9.4 HA GLU 99 - QD ARG 103 far 0 76 0 - 4.6-8.4 HA PRO 98 - QD ARG 103 far 0 95 0 - 5.5-10.1 HA PRO 98 - QD ARG 403 far 0 95 0 - 5.8-19.9 HA GLU 99 - QD ARG 403 far 0 76 0 - 9.0-18.5 HA LEU 118 - QD ARG 403 far 0 87 0 - 9.1-20.7 Violated in 1 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 4 out of 24 assignments used, quality = 0.86: QD1 LEU 122 + HG3 ARG 103 OK 50 65 85 90 1.7-3.6 3543/2.9=38, 3546/2.5=32, ~4008=24, 3556/2.9=21...(14) QG2 ILE 100 + HG3 ARG 123 OK 37 98 48 79 1.8-5.6 4039/2.5=54, ~2729=19, 625/1.8=17, 1675/7.4=9...(10) QD2 LEU 122 + HG3 ARG 103 OK 35 63 68 83 1.9-4.7 ~4007=26, 4008/2.5=24, ~3543=19, ~3546=17...(13) QG2 ILE 100 + HG3 ARG 103 OK 31 100 40 77 2.3-5.2 422/3549=36, ~3548=22, 1676/4.8=22, ~3455=14...(8) QD1 ILE 100 - HG3 ARG 123 poor 14 86 30 54 1.9-7.2 2729/2.5=43, 631/1.8=9, ~625=6, ~3555=4 QD2 LEU 122 - HG3 ARG 123 poor 11 59 35 55 2.4-7.8 5.1/3563=20, 6.4/1232=13, 1340/5.3=9, 7.9=7...(9) QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 3.6-7.4 QQG VAL 104 - HG3 ARG 103 far 0 73 0 - 4.4-5.9 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 4.8-7.6 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.9-9.8 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 6.1-9.7 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.5-11.0 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 7.5-12.7 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 7.9-10.2 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 8.4-14.1 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 8.4-11.3 QD2 LEU 122 - HG3 ARG 423 far 0 59 0 - 8.4-15.8 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 8.8-19.4 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.9-11.9 QD1 ILE 100 - HG3 ARG 403 far 0 90 0 - 9.4-13.3 QG2 ILE 100 - HG3 ARG 403 far 0 100 0 - 9.6-14.5 QQG VAL 104 - HG3 ARG 403 far 0 73 0 - 9.8-12.3 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 9.9-13.1 HB3 LEU 96 - HG3 ARG 403 far 0 73 0 - 10.0-14.6 Violated in 1 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 3 out of 29 assignments used, quality = 0.86: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 53 96 60 92 1.7-4.3 4007/2.5=37, 3543/2.9=33, 4005/3548=24, 3556/2.9=22...(16) QG2 ILE 100 + HG2 ARG 123 OK 24 78 40 78 1.7-4.2 4039/2.5=49, ~2729=16, 625=15, 3554/1.8=11...(11) QD2 LEU 122 - HG2 ARG 103 poor 19 95 20 - 2.3-5.4 QD2 LEU 122 - HG2 ARG 123 poor 16 89 30 59 1.9-7.5 5.1/3565=19, 4021/1231=15, 1340/5.3=9, 564/6.9=8...(10) QD1 ILE 100 - HG2 ARG 123 poor 14 97 25 58 1.8-5.9 2729/2.5=41, 631=11, 3.0/625=9, ~3554=5...(6) QG2 ILE 100 - HG2 ARG 103 far 2 85 3 - 3.0-5.4 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 3.3-7.6 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 3.3-10.4 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 3.3-5.7 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 4.1-8.8 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 4.1-11.0 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.4-7.6 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 4.7-9.1 QG2 VAL 77 - HG LEU 386 far 0 64 0 - 6.3-12.7 QG1 VAL 77 - HG LEU 386 far 0 44 0 - 6.3-11.4 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 6.4-10.7 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.4-8.6 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 7.1-10.3 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 7.7-11.8 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 7.9-14.3 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 8.3-15.5 QD1 ILE 100 - HG2 ARG 403 far 0 100 0 - 8.6-13.5 QG2 ILE 100 - HG2 ARG 403 far 0 85 0 - 8.8-14.5 QD2 LEU 122 - HG2 ARG 403 far 0 95 0 - 8.9-18.6 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 9.1-12.3 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 4 out of 20 assignments used, quality = 0.95: QD1 LEU 122 + HB3 ARG 103 OK 88 96 95 96 1.6-3.7 3543/1.8=56, 4007/3.3=39, ~4008=21, 4006/3944=21...(15) QD2 LEU 122 + HB3 ARG 103 OK 30 95 35 91 1.8-5.7 4008/3.3=35, ~3543=33, ~4007=22, 3543/1.8=18...(14) QQG VAL 104 + HB3 ARG 103 OK 27 98 30 92 3.0-4.8 726/4.7=36, 3583/3566=29, 5.2=28, ~3569=25...(14) QG2 ILE 100 + HB3 ARG 103 OK 25 85 40 73 2.8-5.2 ~3455=25, 1676/4.7=22, ~3548=17, ~3549=17...(9) QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 4.4-6.7 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.1-9.3 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.2-8.0 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 5.6-8.6 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.1-10.6 QD1 LEU 122 - HB2 ARG 424 far 0 40 0 - 6.9-19.0 QQG VAL 104 - HB2 ARG 424 far 0 43 0 - 7.7-16.8 QD2 LEU 122 - HB2 ARG 424 far 0 40 0 - 8.3-21.1 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 8.4-11.3 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 8.6-16.2 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 8.6-14.8 QD1 ILE 100 - HB3 ARG 403 far 0 100 0 - 8.8-11.9 QQG VAL 104 - HB3 ARG 403 far 0 98 0 - 8.8-11.4 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 9.0-14.4 QG2 ILE 100 - HB3 ARG 403 far 0 85 0 - 9.1-12.6 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 9.5-12.0 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.4-2.8 2.9=100 HB3 LEU 89 - HA LEU 386 poor 17 68 25 - 2.2-8.0 HB3 LEU 89 - HA LEU 86 far 5 68 8 - 2.6-6.3 HB3 LEU 86 - HA LEU 386 far 0 69 0 - 4.7-9.5 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 5.9-12.5 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 6.5-11.2 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 7.7-11.8 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 8.2-11.3 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 4.12 A increased from 3.88 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 102 + HA ARG 103 OK 99 100 100 99 3.7-4.0 242/3.0=77, 5.1=54, ~230=32, ~458=32...(11) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 5.2-8.7 QB ALA 102 - HA ARG 403 far 0 100 0 - 9.2-17.7 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 17 assignments used, quality = 0.73: QD2 LEU 86 + HA LEU 86 OK 60 69 88 100 3.1-3.5 827=99, 3077/3.0=58, 1105/3.6=43, ~342=36...(12) QD1 LEU 122 + HA ARG 103 OK 31 85 40 90 2.7-4.4 3543/3.0=47, 4007/3552=36, 3556/3.0=30, 3994/3.0=23...(10) QD2 LEU 122 - HA ARG 103 poor 19 83 23 - 2.0-6.4 QG1 VAL 88 - HA LEU 386 poor 14 52 28 - 2.4-8.5 QG1 VAL 88 - HA LEU 86 far 9 52 18 - 2.6-6.6 QD2 LEU 86 - HA LEU 386 far 2 69 3 - 2.7-7.4 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.3-4.6 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 4.9-6.5 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 6.2-12.4 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.5-8.3 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 6.5-8.9 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 7.7-19.4 QG1 VAL 77 - HA LEU 86 far 0 58 0 - 7.9-12.3 QG2 VAL 77 - HA LEU 386 far 0 69 0 - 9.3-13.8 QG1 VAL 77 - HA LEU 386 far 0 58 0 - 9.7-13.7 QQG VAL 104 - HA ARG 403 far 0 90 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 8 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 2.1-4.5 235/2.5=91, 3.0/3552=77, 3562/2.5=69, 3566/3.3=69...(19) H ILE 100 - QD ARG 103 far 0 100 0 - 5.1-7.6 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.4-8.5 HZ2 TRP 72 - QD ARG 46 far 0 97 0 - 7.8-10.4 H TRP 72 - QD ARG 46 far 0 75 0 - 8.3-11.7 H GLU 67 - QD ARG 46 far 0 75 0 - 8.3-11.5 QE PHE 47 - QD ARG 346 far 0 97 0 - 9.1-11.3 H GLU 67 - QD ARG 346 far 0 75 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.00 A increased from 4.44 A): 1 out of 8 assignments used, quality = 0.92: H VAL 104 + QD ARG 103 OK 92 97 95 100 4.1-4.9 729=91, 3.6/3552=79, 3569/3.3=79, 486/3560=71...(10) H GLY 121 - QD ARG 103 far 10 97 10 - 3.8-9.2 H ARG 124 - QD ARG 103 far 0 71 0 - 5.1-9.0 H GLU 41 - QD ARG 46 far 0 88 0 - 6.3-9.0 H GLY 121 - QD ARG 403 far 0 97 0 - 7.3-21.0 H LEU 73 - QD ARG 46 far 0 87 0 - 8.1-12.2 H ARG 124 - QD ARG 403 far 0 71 0 - 8.2-21.8 H ARG 70 - QD ARG 46 far 0 87 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 4.32 A increased from 3.84 A): 1 out of 6 assignments used, quality = 0.79: H ARG 103 + HG3 ARG 103 OK 79 85 93 100 2.6-4.4 235/1.8=91, 3.0/3544=70, 5.0=65, 1963/2.5=63...(20) H ILE 100 - HG3 ARG 103 far 0 93 0 - 4.5-7.4 H ILE 100 - HG3 ARG 123 far 0 89 0 - 4.9-9.4 H ILE 100 - HG3 ARG 423 far 0 89 0 - 7.2-16.2 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.8-11.2 H ARG 103 - HG3 ARG 423 far 0 81 0 - 9.4-18.6 Violated in 2 structures by 0.02 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.34 A increased from 4.09 A): 1 out of 7 assignments used, quality = 0.88: H ARG 123 + HG3 ARG 123 OK 88 93 95 100 2.3-4.4 3565/1.8=86, 3.0/1232=79, 1300/2.5=71, 5.0=66...(17) H ARG 123 - HG3 ARG 103 far 7 97 8 - 3.8-6.7 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.0-11.2 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.1-12.6 H ARG 123 - HG3 ARG 403 far 0 97 0 - 8.2-21.6 H LEU 118 - HG3 ARG 403 far 0 87 0 - 8.8-22.2 H ALA 61 - HG3 ARG 123 far 0 64 0 - 9.4-19.1 Violated in 4 structures by 0.02 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 1 out of 13 assignments used, quality = 0.85: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 1.9-3.9 235=84, 3.0/3545=68, 3562/1.8=66, 1963/2.5=53...(18) H ILE 100 - HG2 ARG 103 far 2 93 3 - 4.0-7.3 H ILE 100 - HG2 ARG 123 far 2 87 3 - 3.9-8.3 HH2 TRP 72 - HG LEU 86 far 1 44 3 - 3.7-8.6 HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 4.8-8.3 HH2 TRP 72 - HG LEU 386 far 0 44 0 - 5.6-11.2 H ILE 100 - HG2 ARG 423 far 0 87 0 - 5.8-16.5 HZ2 TRP 72 - HG LEU 386 far 0 60 0 - 6.5-12.8 QE PHE 47 - HG LEU 386 far 0 63 0 - 7.0-13.0 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.4-9.7 QE PHE 47 - HG LEU 86 far 0 63 0 - 7.5-12.1 H ARG 103 - HG2 ARG 423 far 0 78 0 - 8.2-19.2 H GLU 67 - HG LEU 386 far 0 58 0 - 9.0-12.5 Violated in 1 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 1 out of 8 assignments used, quality = 0.86: H ARG 123 + HG2 ARG 123 OK 86 91 95 100 1.8-3.8 4043/1.8=66, 1300/2.5=65, 3.0/1231=64, 1301=56...(16) H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.1-11.4 H ARG 123 - HG2 ARG 103 far 0 97 0 - 5.1-8.3 H ARG 123 - HG2 ARG 403 far 0 97 0 - 7.7-21.3 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.3-11.1 H LEU 118 - HG2 ARG 403 far 0 87 0 - 8.7-22.2 H ALA 61 - HG2 ARG 423 far 0 62 0 - 9.4-17.4 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.7-17.7 Violated in 3 structures by 0.04 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 11 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=78, 3568/1.8=70, 239/3.0=69, 235/2.9=64...(20) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.4-7.9 H ARG 103 - HB2 ARG 424 far 0 46 0 - 5.3-24.8 QE PHE 47 - QB ARG 46 far 0 56 0 - 5.9-7.4 H GLU 67 - QB ARG 46 far 0 29 0 - 6.8-9.4 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 7.6-10.5 QE PHE 47 - QB ARG 346 far 0 56 0 - 7.6-9.8 H GLU 67 - QB ARG 346 far 0 29 0 - 7.7-10.6 H ILE 100 - HB2 ARG 424 far 0 45 0 - 7.8-22.0 H TRP 72 - QB ARG 46 far 0 55 0 - 8.5-11.5 H ILE 100 - HB2 ARG 124 far 0 45 0 - 9.5-13.5 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 = 0.93: H VAL 104 + HB3 ARG 103 OK 91 97 95 99 2.1-4.3 3569/1.8=75, 4.7=62, 486/3566=59, 3561/3.3=39...(11) H ARG 124 + HB2 ARG 124 OK 26 26 98 100 2.3-4.0 4.0=95, 1338/1.8=57, 1339/2.5=43, ~573=33...(11) H GLY 121 - HB3 ARG 103 far 2 97 3 - 4.0-8.1 H GLY 121 - HB2 ARG 124 far 0 41 0 - 4.2-10.0 H ARG 124 - HB3 ARG 103 far 0 71 0 - 7.2-9.8 H GLU 41 - QB ARG 46 far 0 53 0 - 7.7-9.9 H ARG 70 - QB ARG 46 far 0 52 0 - 7.8-11.1 H GLY 121 - HB3 ARG 403 far 0 97 0 - 7.9-20.6 H VAL 104 - HB2 ARG 424 far 0 41 0 - 8.1-23.8 H LEU 73 - QB ARG 46 far 0 52 0 - 9.2-12.5 H GLU 41 - QB ARG 346 far 0 53 0 - 9.4-16.7 H ARG 124 - HB3 ARG 403 far 0 71 0 - 9.5-22.9 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.80 A increased from 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-3.6 4.0=86, 3566/1.8=77, 239/3.0=73, 235/2.9=68...(22) H ILE 100 - HB2 ARG 103 far 0 100 0 - 5.1-7.0 Violated in 0 structures by 0.00 A. Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 1 out of 4 assignments used, quality = 0.91: H VAL 104 + HB2 ARG 103 OK 91 97 95 99 2.1-4.1 4.7=63, 3567/1.8=59, 486/3568=57, 3561/3.3=40...(12) H GLY 121 - HB2 ARG 103 far 2 97 3 - 3.9-7.9 H ARG 124 - HB2 ARG 103 far 0 71 0 - 6.5-9.3 H GLY 121 - HB2 ARG 403 far 0 97 0 - 8.9-21.2 Violated in 2 structures by 0.01 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 5.20 A increased from 4.90 A): 2 out of 6 assignments used, quality = 0.97: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-4.9 5.3=93, 3.0/3572=64, ~486=56, ~3583=51...(15) HA LEU 118 + HA VAL 104 OK 53 73 73 100 4.1-6.0 3.9/3941=79, 3.0/3586=76, ~3593=63, 3.9/3938=56...(10) HA PRO 98 - HA VAL 404 far 0 99 0 - 7.1-21.6 HA LEU 118 - HA VAL 404 far 0 73 0 - 8.6-19.0 HA PRO 98 - HA VAL 104 far 0 99 0 - 8.6-11.0 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.8-11.2 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 7 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-3.3 488=100, 1.7/489=97, 2.3/3588=78, 3919/3941=64...(13) HE22 GLN 59 - HA VAL 404 far 7 93 8 - 4.8-17.9 HZ PHE 92 - HA VAL 104 far 0 99 0 - 6.2-10.2 QD PHE 92 - HA VAL 104 far 0 87 0 - 7.9-9.8 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.0-12.7 HZ PHE 92 - HA VAL 404 far 0 99 0 - 9.0-12.9 QD PHE 92 - HA VAL 404 far 0 87 0 - 9.4-13.2 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 4.8-5.4 486/3.0=99, 3583/2.3=90, 6.0=76, 495/3.6=72...(12) H ILE 100 - HA VAL 104 far 0 100 0 - 7.6-9.4 Violated in 1 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 2.2-4.5 489=100, 1.7/488=81, 2.3/3588=57, 1239/3586=40...(16) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.3-4.4 528=68, 1235/2.3=63, 4.4/3588=41, 509/3.6=40...(11) H SER 111 - HA VAL 104 far 0 60 0 - 8.3-11.2 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 - 5.0-8.3 H ARG 124 - HA VAL 104 far 0 71 0 - 8.9-11.3 H GLY 121 - HA VAL 404 far 0 97 0 - 9.6-19.5 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 3 assignments used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 H GLU 60 - HA VAL 404 far 0 100 0 - 9.5-16.8 H GLN 105 - HA VAL 404 far 0 100 0 - 10.0-17.1 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 8 assignments used, quality = 0.97: H VAL 104 + HB VAL 104 OK 97 97 100 100 2.2-3.6 728=97, 726/1.9=86, 494/3577=47, 738/3598=27...(10) H GLY 121 - HB3 PRO 398 far 0 68 0 - 4.1-24.2 H GLY 121 - HB VAL 104 far 0 97 0 - 4.7-7.5 H ARG 124 - HB3 PRO 398 far 0 45 0 - 5.1-26.1 H VAL 104 - HB3 PRO 398 far 0 68 0 - 5.4-20.9 H VAL 104 - HB3 PRO 98 far 0 68 0 - 7.9-10.4 H GLY 121 - HB VAL 404 far 0 97 0 - 9.0-18.1 H ARG 124 - HB VAL 104 far 0 71 0 - 9.4-11.8 Violated in 1 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.95: H GLN 105 + HB VAL 104 OK 95 100 95 100 3.5-4.1 1219/1.9=88, 4.4=70, 637/728=66, ~3601=39...(14) H GLN 105 - HB3 PRO 98 far 0 74 0 - 7.8-11.2 H GLU 60 - HB VAL 404 far 0 100 0 - 8.0-14.7 H GLN 105 - HB3 PRO 398 far 0 74 0 - 8.2-21.3 H GLN 105 - HB VAL 404 far 0 100 0 - 9.3-15.8 Violated in 2 structures by 0.02 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.63 A increased from 3.90 A): 2 out of 10 assignments used, quality = 0.93: HA ARG 103 + QQG VAL 104 OK 89 93 95 100 4.3-4.6 4.5=100 HA LEU 118 + QQG VAL 104 OK 36 73 50 97 3.7-5.8 3.0/3593=86, ~3586=39, 3.0/3595=29, 3570/2.3=22...(9) HA PRO 98 - QQG VAL 104 far 0 99 0 - 5.0-6.6 HA LEU 118 - QQG VAL 404 far 0 73 0 - 5.1-13.4 HA PRO 98 - QQG VAL 404 far 0 99 0 - 5.3-13.9 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.4-7.7 HA GLU 99 - QQG VAL 404 far 0 89 0 - 8.8-13.5 HA PHE 50 - QQG VAL 104 far 0 65 0 - 9.4-15.1 HA PHE 50 - QQG VAL 404 far 0 65 0 - 9.5-14.8 HA ARG 103 - QQG VAL 404 far 0 93 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 2 out of 8 assignments used, quality = 0.71: HE22 GLN 107 + QQG VAL 104 OK 63 65 98 99 3.3-4.3 ~489=58, 488/2.3=51, ~3588=42, 1.7/3584=33...(12) QD PHE 92 + QQG VAL 104 OK 21 98 25 87 4.0-5.6 2.2/3580=69, 1687/1681=45, 153/3592=27 HE22 GLN 59 - QQG VAL 404 poor 16 95 48 36 1.8-11.7 3521/3501=26, 1687/1681=9, 4101/4093=4 H LEU 96 - QQG VAL 104 far 12 99 13 - 4.2-7.8 H LEU 96 - QQG VAL 404 lone 0 99 33 1 4.0-10.2 QD PHE 92 - QQG VAL 404 far 0 98 0 - 5.6-7.8 HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 6.2-8.7 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 8.1-12.6 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 6 assignments used, quality = 0.92: QE PHE 92 + QQG VAL 104 OK 92 100 100 92 3.3-4.6 1688/1681=66, 165/3591=53, 3349/3592=39, 2.2/3579=17 QE PHE 92 - QQG VAL 404 far 2 100 3 - 5.0-7.1 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 6.1-15.6 QD PHE 50 - QQG VAL 104 far 0 60 0 - 6.6-11.6 QD PHE 50 - QQG VAL 404 far 0 60 0 - 7.5-11.2 HD2 HIS 51 - QQG VAL 404 far 0 90 0 - 7.7-14.3 Violated in 2 structures by 0.00 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 1.4-2.1 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 6.5-10.4 H GLN 105 - QQG VAL 404 far 0 100 0 - 7.5-10.5 H GLU 60 - QQG VAL 104 far 0 100 0 - 8.1-10.7 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.4-2.0 3.2=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 3.6-5.5 H ALA 115 - QQG VAL 404 far 0 81 0 - 3.6-10.5 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.5-6.5 H GLY 121 - QQG VAL 404 far 0 100 0 - 5.3-14.0 H GLY 128 - QQG VAL 104 far 0 63 0 - 6.4-15.8 H GLY 128 - QQG VAL 404 far 0 63 0 - 6.8-20.3 H VAL 104 - QQG VAL 404 far 0 100 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 2.8-3.7 486/726=90, 239/4.5=66, 230/1211=63, 5.4=63...(22) H ILE 100 - QQG VAL 104 far 10 100 10 - 4.2-5.8 H ILE 100 - QQG VAL 404 far 0 100 0 - 7.6-11.3 QE PHE 47 - QQG VAL 104 far 0 100 0 - 7.9-12.8 H ARG 103 - QQG VAL 404 far 0 97 0 - 8.1-11.4 QE PHE 47 - QQG VAL 404 far 0 100 0 - 8.6-13.2 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 = 0.99: H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.3-4.3 528/2.3=82, 1235=65, 509/1219=60, 490/5.6=48...(11) HE21 GLN 107 + QQG VAL 104 OK 84 96 88 100 3.0-5.5 489/2.3=83, ~488=64, 1239/3593=62, 1.7/3579=55...(14) H SER 111 - QQG VAL 104 far 0 83 0 - 5.2-7.1 H SER 111 - QQG VAL 404 far 0 83 0 - 6.6-12.2 HE21 GLN 107 - QQG VAL 404 far 0 96 0 - 7.9-13.5 H GLN 107 - QQG VAL 404 far 0 96 0 - 9.6-11.8 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.50 A increased from 5.20 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 + QQG VAL 104 far 4 89 5 - 5.0-6.7 H LEU 122 + QQG VAL 404 far 0 89 0 - 7.5-13.5 HE21 GLN 64 + QQG VAL 404 far 0 97 0 - 9.6-13.3 Violated in 19 structures by 0.60 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.90: HB3 LEU 118 + HA VAL 104 OK 90 100 90 100 1.8-4.9 3.1/3941=80, 3593/2.3=79, 3.1/3938=53, 1239/489=48...(11) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.3-7.0 QB ALA 102 - HA VAL 404 far 0 83 0 - 6.8-18.1 Violated in 3 structures by 0.18 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 4 assignments used, quality = 0.00: QG GLU 99 + HA VAL 104 far 0 99 0 - 7.9-10.6 QG GLU 125 + HA VAL 404 far 0 63 0 - 8.4-23.5 QG GLU 125 + HA VAL 104 far 0 63 0 - 8.7-13.9 HB2 PRO 126 + HA VAL 404 far 0 83 0 - 9.1-29.4 Violated in 20 structures by 4.13 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 5.20 A increased from 4.62 A): 1 out of 3 assignments used, quality = 0.92: QG GLN 107 + HA VAL 104 OK 92 100 93 100 1.9-5.3 2.3/489=90, 2.3/488=89, 3936/3941=79, 1232/528=56...(10) HG2 GLU 113 - HA VAL 404 far 0 63 0 - 6.0-20.9 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 7.4-17.6 Violated in 2 structures by 0.01 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 = 0.90: QD1 LEU 96 + HB VAL 104 OK 90 100 90 100 2.1-4.6 3591/1.9=99, ~3592=56, 725/728=49, 3590/3.0=46...(8) QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 5.2-14.4 QD1 LEU 96 - HB VAL 404 far 0 100 0 - 5.7-11.3 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 6.2-8.7 Violated in 2 structures by 0.07 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 4.1-6.2 3591/2.3=100, 3589/3.0=86, 3356/3.0=80, ~3592=72 QD1 LEU 96 - HA VAL 404 far 0 100 0 - 7.3-12.3 Violated in 8 structures by 0.24 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + QQG VAL 104 OK 92 100 98 95 1.6-2.7 2.1/3592=37, 3331/3501=33, 3589/1.9=32, 3356/3.2=22...(15) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 4.5-7.4 Violated in 2 structures by 0.01 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 96 + QQG VAL 104 OK 85 100 85 100 2.2-4.1 2.1/3591=94, ~3589=46, 1752/3501=42, ~3590=32...(13) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 5.4-7.0 Violated in 7 structures by 0.11 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.33: HB3 LEU 118 + QQG VAL 104 OK 33 92 45 80 1.8-5.1 3586/2.3=28, 1.8/3595=24, ~3941=21, ~3938=17...(13) QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.3-4.8 QB ALA 102 - QQG VAL 404 far 0 100 0 - 5.9-11.6 HB3 LEU 118 - QQG VAL 404 far 0 92 0 - 6.3-12.9 QB ALA 55 - QQG VAL 404 far 0 87 0 - 9.7-12.6 QB ALA 55 - QQG VAL 104 far 0 87 0 - 9.8-13.5 Violated in 15 structures by 0.83 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 15 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 HB2 PRO 109 - QQG VAL 104 far 7 73 10 - 2.1-6.0 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.0-4.3 HB2 ARG 103 - QQG VAL 104 far 0 60 0 - 3.2-4.7 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 4.7-12.3 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 5.0-15.5 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 6.0-11.7 QB ARG 123 - QQG VAL 104 far 0 99 0 - 6.0-8.4 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 6.5-8.3 HB VAL 104 - QQG VAL 404 far 0 100 0 - 6.6-9.5 QB ARG 123 - QQG VAL 404 far 0 99 0 - 7.5-12.1 HB3 PRO 126 - QQG VAL 404 far 0 92 0 - 8.0-20.4 HB2 ARG 103 - QQG VAL 404 far 0 60 0 - 8.4-11.9 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.6-12.9 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 2 out of 21 assignments used, quality = 0.97: QB GLN 105 + QQG VAL 104 OK 95 99 98 98 2.8-3.3 1216/1219=51, 2.5/3601=51, 3600=50, 2.1/3504=50...(12) HB2 LEU 118 + QQG VAL 104 OK 49 85 65 89 1.7-4.7 1.8/3593=66, ~3586=23, ~3941=19, ~3938=15...(13) HG2 PRO 109 - QQG VAL 104 lone 6 100 50 12 1.8-4.9 1685/1681=7, 2.3/3597=5 QB GLU 114 - QQG VAL 404 far 0 96 0 - 3.8-11.4 QB GLU 114 - QQG VAL 104 far 0 96 0 - 3.8-6.1 QB GLN 59 - QQG VAL 404 far 0 99 0 - 4.0-10.2 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 4.6-7.4 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 4.8-11.4 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.0-6.8 HB2 LEU 118 - QQG VAL 404 far 0 85 0 - 5.3-13.0 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 5.8-7.3 HG3 PRO 98 - QQG VAL 404 far 0 100 0 - 5.8-15.9 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.9-9.2 QB GLN 105 - QQG VAL 404 far 0 99 0 - 6.4-10.9 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 6.6-10.6 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.2-8.8 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 7.8-11.6 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 8.0-11.4 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 8.1-9.5 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 9.1-12.2 QB GLU 85 - QQG VAL 404 far 0 81 0 - 9.6-15.5 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 5.02 A increased from 4.01 A): 1 out of 10 assignments used, quality = 0.97: HG2 GLN 101 + QQG VAL 104 OK 97 100 98 100 3.6-5.0 434/3501=80, 3503/3591=69, 5.5/1211=46, 3511/3512=43...(11) HB2 PRO 58 - QQG VAL 404 far 2 73 3 - 4.3-7.7 HG2 GLN 101 - QQG VAL 404 lone 1 100 23 6 4.6-12.2 3.5/1200=5 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 5.2-14.1 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 5.6-7.4 HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 5.7-8.1 HB2 PRO 98 - QQG VAL 404 far 0 57 0 - 6.3-15.5 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 6.8-8.5 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 8.3-13.8 HG3 GLU 60 - QQG VAL 404 far 0 92 0 - 8.6-12.1 Violated in 1 structures by 0.00 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 1.7-2.5 3501=82, 738/726=50, 3500/3591=44, 3598/1.9=38...(14) HD3 PRO 109 - QQG VAL 104 poor 9 83 35 32 1.8-4.8 3671/1681=17, 529/1235=10, 8.4/3609=5, 2.3/3595=3 HA GLN 101 - QQG VAL 404 far 0 87 0 - 6.3-10.4 HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 8.3-10.9 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 = 0.82: HA GLN 101 + HB VAL 104 OK 82 87 95 100 2.1-5.1 3597/1.9=89, 738/728=78, 3500/3589=56, 516/3577=55...(7) HD3 PRO 109 - HB VAL 104 far 4 83 5 - 4.2-7.9 HA GLN 101 - HB3 PRO 398 far 0 58 0 - 5.6-17.2 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.6-8.0 HA GLN 101 - HB VAL 404 far 0 87 0 - 7.6-15.3 Violated in 2 structures by 0.01 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 0 out of 27 assignments used, quality = 0.00: HB3 LEU 96 - HG2 GLN 101 poor 20 62 33 97 1.3-6.9 ~4092=23, 1208/3.5=22, ~4090=22, 3335/3.8=20...(24) QD2 LEU 118 - QG GLN 405 poor 11 99 23 50 1.7-16.3 1224/2.3=25, 1297/1290=17, ~1224=10, 1230/2.3=6 QD1 ILE 100 - HG2 GLN 401 far 3 34 8 - 2.8-13.1 QD1 LEU 118 - QG GLN 405 far 2 76 3 - 3.2-15.1 QD1 LEU 93 - QG GLN 105 far 2 68 3 - 3.1-5.2 QD1 ILE 100 - HG2 GLN 101 far 2 34 5 - 2.5-7.1 QG2 ILE 100 - HG2 GLN 401 far 0 64 0 - 3.5-15.0 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 4.6-6.6 QD1 LEU 118 - HG2 GLN 401 far 0 44 0 - 4.7-17.6 HB3 LEU 96 - HG2 GLN 401 far 0 62 0 - 5.0-11.2 QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 5.2-7.9 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 5.6-8.7 QD2 LEU 118 - HG2 GLN 401 far 0 66 0 - 5.9-18.5 QD1 LEU 93 - HG2 GLN 101 far 0 39 0 - 6.1-8.2 QD1 LEU 93 - QG GLN 405 far 0 68 0 - 6.3-8.4 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.6-9.8 QD1 LEU 93 - HG2 GLN 401 far 0 39 0 - 7.0-11.6 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 7.3-10.0 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.6-10.1 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.7-10.0 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 7.9-15.2 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 7.9-12.8 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 8.3-13.6 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 8.8-11.9 QG1 VAL 88 - QG GLN 405 far 0 100 0 - 9.0-13.1 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 9.3-12.4 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 1 out of 10 assignments used, quality = 0.57: QQG VAL 104 + QB GLN 105 OK 57 60 98 97 2.8-3.3 3.5/1216=52, 3504/2.1=47, 4.7=39, 3.2/3604=31...(12) QD2 LEU 118 - QB GLN 405 far 2 93 3 - 3.3-16.8 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 5.7-8.2 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 6.1-9.9 QQG VAL 104 - QB GLN 405 far 0 60 0 - 6.4-10.9 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 6.8-9.1 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.9-8.9 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 8.0-15.1 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 8.3-13.7 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 9.4-13.6 Violated in 1 structures by 0.01 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 7 assignments used, quality = 0.98: QQG VAL 104 + HA GLN 105 OK 98 100 100 98 2.5-3.0 1219/3.0=59, 4.7=43, 3595/2.5=43, 3504/3.3=41...(11) QD2 LEU 122 - HA GLN 105 far 0 100 0 - 5.4-11.3 QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.5-9.3 QQG VAL 104 - HA GLN 405 far 0 100 0 - 7.2-10.8 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.6-10.4 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 8.4-10.7 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 9.8-17.9 Violated in 0 structures by 0.00 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.6-2.8 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 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.77 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.86: H VAL 104 + QB GLN 105 OK 86 89 98 100 3.9-4.6 494/1216=89, 3.2/3600=84, ~3504=50, 6.0=49...(11) H GLY 121 - QB GLN 405 far 7 89 8 - 4.5-21.6 H ARG 124 - QB GLN 405 far 0 85 0 - 8.0-23.0 H VAL 104 - QB GLN 405 far 0 89 0 - 9.6-16.0 H GLY 121 - QB GLN 105 far 0 89 0 - 9.6-11.9 Violated in 4 structures by 0.02 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.88 A increased from 3.65 A): 1 out of 5 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.8-3.7 1215=97, 1216/2.1=90, 3.0/460=71, 1219/5.3=34...(10) H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.7-8.0 H GLU 60 - HG2 GLN 401 far 0 66 0 - 8.1-13.7 H GLN 105 - HG2 GLN 401 far 0 65 0 - 8.6-17.1 H GLN 105 - QG GLN 405 far 0 99 0 - 9.6-14.9 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 16 assignments used, quality = 0.87: QG GLN 105 + QA GLY 106 OK 87 87 100 100 4.5-5.4 5.5=98, 1215/5.2=65, 460/4.5=61, 3504/5.9=57...(6) QG GLN 105 - QA GLY 421 far 5 55 10 - 4.3-20.8 HB2 PRO 98 - QA GLY 421 far 4 56 8 - 5.0-23.3 HG2 GLN 101 - QA GLY 421 far 0 67 0 - 7.0-21.5 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 7.5-20.0 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 7.9-11.0 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 8.1-19.8 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 8.3-12.6 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 8.5-13.8 HG2 GLU 60 - QA GLY 121 far 0 44 0 - 8.7-19.4 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 9.0-22.0 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 9.5-12.6 HG3 GLU 60 - QA GLY 121 far 0 37 0 - 9.5-19.3 HB2 PRO 98 - QA GLY 106 far 0 89 0 - 9.7-12.5 QG GLN 105 - QA GLY 406 far 0 87 0 - 9.7-16.8 QG GLN 105 - QA GLY 121 far 0 55 0 - 9.9-13.2 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 5.20 A increased from 4.90 A): 1 out of 21 assignments used, quality = 0.65: HG LEU 122 + QA GLY 121 OK 65 69 95 100 3.7-5.2 4003=98, 3988/2.5=95, ~3995=66, 1318/2.5=66...(17) HB3 GLU 125 - QA GLY 121 poor 10 69 55 27 2.0-7.1 1337/8.2=24, 563/4.4=4 HB3 ARG 103 - QA GLY 121 far 6 44 13 - 4.5-8.4 HB3 ARG 103 - QA GLY 106 far 6 73 8 - 5.1-7.3 HB3 GLN 101 - QA GLY 421 far 3 65 5 - 4.6-21.5 HG LEU 118 - QA GLY 121 far 2 69 3 - 4.8-7.2 HB VAL 104 - QA GLY 121 far 0 43 0 - 5.4-8.5 HG LEU 122 - QA GLY 106 far 0 99 0 - 5.4-10.3 HG LEU 118 - QA GLY 106 far 0 99 0 - 5.9-9.1 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.5-7.1 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 6.5-22.9 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.5-9.3 HB3 GLU 125 - QA GLY 406 far 0 100 0 - 7.6-26.7 HB3 ARG 103 - QA GLY 421 far 0 44 0 - 7.7-20.3 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 8.7-13.1 HB3 GLU 113 - QA GLY 121 far 0 48 0 - 8.8-13.4 HG LEU 118 - QA GLY 406 far 0 99 0 - 9.1-19.8 HB VAL 104 - QA GLY 421 far 0 43 0 - 9.1-18.0 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 9.1-16.7 HB2 LEU 93 - QA GLY 406 far 0 97 0 - 9.3-17.3 HB2 LEU 93 - QA GLY 421 far 0 65 0 - 9.8-19.2 Violated in 2 structures by 0.03 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 = 0.32: HB3 LEU 122 + QA GLY 121 OK 32 48 68 100 5.2-5.7 5.2=100 HB3 LEU 122 - QA GLY 106 far 2 78 3 - 5.2-9.8 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 6.7-10.6 HG12 ILE 100 - QA GLY 421 far 0 61 0 - 8.7-17.2 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.3-11.2 HB3 LEU 122 - QA GLY 421 far 0 48 0 - 10.0-20.6 Violated in 13 structures by 0.05 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 3 out of 16 assignments used, quality = 0.99: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.6-5.1 1235/2.6=80, 5.9=68, 3601/4.5=67, 1219/5.2=64...(13) QD1 LEU 122 + QA GLY 121 OK 29 62 48 100 3.2-5.6 3995/2.5=87, 5.6=80, ~1324=77, 2.1/4003=76...(19) QD2 LEU 122 + QA GLY 121 OK 29 61 48 100 3.0-5.7 3991/2.5=85, 5.6=80, ~1324=77, 2.1/4003=76...(22) QG2 ILE 100 - QA GLY 121 poor 15 55 28 - 4.6-6.8 QD1 LEU 122 - QA GLY 106 far 14 95 15 - 3.6-7.5 QD2 LEU 122 - QA GLY 106 far 12 93 13 - 2.9-9.3 QQG VAL 104 - QA GLY 121 far 2 65 3 - 5.1-7.1 QQG VAL 104 - QA GLY 421 far 0 65 0 - 5.5-13.8 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 5.9-8.3 QD1 ILE 100 - QA GLY 421 far 0 70 0 - 7.2-12.6 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.3-9.8 QD1 LEU 122 - QA GLY 421 far 0 62 0 - 7.7-15.9 QG2 ILE 100 - QA GLY 421 far 0 55 0 - 8.4-13.9 QD2 LEU 122 - QA GLY 421 far 0 61 0 - 8.7-17.1 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 8.7-10.7 QQG VAL 104 - QA GLY 406 far 0 97 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + QA GLY 421 far 0 46 0 - 8.8-20.3 Violated in 20 structures by 8.55 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.6-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 38 87 50 89 2.8-5.4 ~1232=41, 506=41, 1.7/503=39, 489/7.3=17...(7) HE21 GLN 107 - QA GLY 121 far 7 55 13 - 3.7-8.3 H GLN 107 - QA GLY 121 far 0 69 0 - 7.2-11.4 H GLN 107 - QA GLY 421 far 0 69 0 - 9.1-22.4 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.6-2.9 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 6.9-12.2 H LEU 122 - QA GLY 106 far 0 100 0 - 7.4-10.7 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 7.5-20.4 HE21 GLN 64 - QA GLY 421 far 0 70 0 - 7.6-22.1 HE21 GLN 101 - QA GLY 406 far 0 63 0 - 9.2-18.1 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 12 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 - 3.1-5.2 H VAL 104 - QA GLY 106 far 0 98 0 - 4.9-5.6 H VAL 104 - QA GLY 121 far 0 66 0 - 5.9-9.3 H VAL 104 - QA GLY 421 far 0 66 0 - 7.4-19.8 H GLY 121 - QA GLY 106 far 0 98 0 - 7.9-12.4 H GLY 121 - QA GLY 406 far 0 98 0 - 8.1-22.3 H ALA 115 - QA GLY 121 far 0 37 0 - 9.1-10.9 H ALA 115 - QA GLY 106 far 0 63 0 - 9.3-11.7 H ALA 115 - QA GLY 406 far 0 63 0 - 9.4-18.2 H ARG 124 - QA GLY 106 far 0 65 0 - 9.6-14.1 H ARG 124 - QA GLY 406 far 0 65 0 - 10.0-24.7 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 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...(9) H ASP 120 - QA GLY 406 far 0 98 0 - 8.8-20.5 H ASP 120 - QA GLY 106 far 0 98 0 - 9.1-11.9 H ALA 55 - QA GLY 421 far 0 70 0 - 9.1-18.7 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 9 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 99 99 100 100 1.7-3.5 3935=99, 2.1/3933=65, 3936/2.1=60, ~3934=35...(13) QD2 LEU 118 + QB GLN 107 OK 78 97 80 100 1.7-4.1 3933=87, 2.1/3935=74, 3934/2.1=53, ~3936=37...(11) QD1 LEU 93 - QB GLN 407 far 0 97 0 - 4.1-13.0 QD1 LEU 93 - QB GLN 107 far 0 97 0 - 4.9-10.0 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.3-9.6 QD2 LEU 118 - QB GLN 407 far 0 97 0 - 6.7-14.7 QD1 LEU 118 - QB GLN 407 far 0 99 0 - 8.9-13.0 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.2-12.9 HB3 LEU 96 - QB GLN 407 far 0 100 0 - 9.6-18.2 Violated in 0 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 5.40 A increased from 4.80 A): 1 out of 2 assignments used, quality = 0.67: HD3 PRO 109 + QB GLN 107 OK 67 73 95 96 2.8-5.4 529/3.3=66, 3670/3935=54, 6.6=53, ~3707=49 HD3 PRO 109 - QB GLN 407 far 0 73 0 - 9.9-17.3 Violated in 1 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 14 assignments used, quality = 0.00: QQG VAL 104 + HA ARG 108 far 0 57 0 - 3.8-6.2 QQG VAL 104 + HA GLN 107 far 0 98 0 - 4.6-6.2 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 4.9-7.9 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 5.1-12.1 QD1 LEU 122 + HA GLN 107 far 0 96 0 - 5.6-10.4 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 6.2-9.6 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 7.0-14.5 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 7.8-12.5 QG2 ILE 100 + HA GLN 107 far 0 85 0 - 8.6-11.6 QQG VAL 104 + HA ALA 361 far 0 93 0 - 9.0-11.3 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 9.0-12.6 QQG VAL 104 + HA ALA 61 far 0 93 0 - 9.0-12.5 QD1 ILE 100 + HA ALA 361 far 0 96 0 - 9.5-11.1 QQG VAL 104 + HA ARG 408 far 0 57 0 - 9.5-12.0 Violated in 20 structures by 1.22 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.90 A increased from 3.28 A): 2 out of 9 assignments used, quality = 0.98: QD1 LEU 118 + QG GLN 107 OK 92 99 93 100 1.8-4.2 3936=96, 3935/2.1=81, 2.1/3934=64, ~3933=45...(16) QD2 LEU 118 + QG GLN 107 OK 75 97 78 100 1.9-4.2 3934=79, 3933/2.1=72, 2.1/3936=69, 3914/2.3=50...(15) QD1 LEU 93 - QG GLN 407 far 0 97 0 - 5.2-14.0 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.6-10.5 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 6.6-15.4 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.0-9.5 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 8.6-13.6 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.7-13.4 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 9.9-18.1 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 - 6.4-9.6 QD1 LEU 96 + QG GLN 407 far 0 63 0 - 8.8-14.4 Violated in 20 structures by 3.20 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 2 assignments used, quality = 0.00: HD2 ARG 44 + HA ALA 61 far 0 92 0 - 8.1-14.7 QD ARG 124 + HA GLN 107 far 0 69 0 - 10.0-19.0 Violated in 20 structures by 6.60 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 2.1-3.1 3.3=100 HE21 GLN 107 + QB GLN 107 OK 81 85 95 100 1.9-4.0 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.5-8.9 H SER 111 - QB GLN 407 far 0 95 0 - 9.9-14.7 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 2 89 3 - 4.4-7.3 H GLU 114 + QB GLN 407 far 0 81 0 - 7.1-16.5 H GLU 114 + QB GLN 107 far 0 81 0 - 7.2-9.9 H LEU 118 + QB GLN 407 far 0 89 0 - 8.7-17.5 Violated in 20 structures by 1.09 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 107 - HA ARG 108 far 0 60 0 - 3.9-5.1 HE21 GLN 107 - HA GLN 107 far 0 85 0 - 4.2-5.7 H SER 111 - HA ARG 108 far 0 53 0 - 6.2-7.3 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.5-9.1 H SER 111 - HA ARG 408 far 0 53 0 - 7.5-16.5 H SER 111 - HA GLN 107 far 0 95 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 0.98: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.2-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 28 95 30 98 1.7-4.1 1233/2.1=73, 1232=58, 491/4.5=28, ~504=21...(14) H SER 111 - QG GLN 107 far 0 81 0 - 7.9-9.9 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 = 0.94: HE21 GLN 64 + HG3 GLN 64 OK 94 99 95 100 2.1-3.7 3.5=100 HE21 GLN 64 - HG3 GLN 364 far 7 99 8 - 2.4-12.4 H PHE 47 - HG3 GLN 364 far 0 97 0 - 4.5-10.0 H PHE 47 - HG3 GLN 64 far 0 97 0 - 6.9-12.4 Violated in 2 structures by 0.02 A. Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 9 assignments used, quality = 0.00: H PHE 47 + HG3 GLN 364 far 0 63 0 - 4.5-10.0 HE21 GLN 59 + HG3 GLN 364 far 0 100 0 - 5.3-14.1 H ALA 95 + HG3 GLN 364 far 0 99 0 - 5.8-12.9 H ALA 95 + HG3 GLN 64 far 0 99 0 - 6.6-13.2 H PHE 47 + HG3 GLN 64 far 0 63 0 - 6.9-12.4 H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.3-12.9 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 8.7-12.5 HE21 GLN 101 + HG3 GLN 64 far 0 100 0 - 9.0-17.2 H GLY 57 + HG3 GLN 364 far 0 99 0 - 9.2-14.9 Violated in 20 structures by 3.23 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 5.1-7.5 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 7.6-14.6 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 8.0-12.9 QQG VAL 104 + QG ARG 408 far 0 96 0 - 9.5-11.9 Violated in 20 structures by 2.28 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 8.6-12.8 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 0 87 0 - 4.4-7.9 HB3 SER 111 + QG ARG 408 far 0 100 0 - 5.5-18.3 HA GLN 91 + QG ARG 408 far 0 78 0 - 7.0-20.6 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.8-10.4 HA PRO 112 + QG ARG 408 far 0 96 0 - 9.3-15.3 QA GLY 127 + QG ARG 408 far 0 73 0 - 9.4-29.0 HA PRO 112 + QG ARG 108 far 0 96 0 - 9.7-12.0 QA GLY 121 + QG ARG 108 far 0 92 0 - 10.0-14.3 Violated in 20 structures by 1.32 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.0-3.4 3.4=100 HA GLN 107 - QG ARG 108 far 2 97 3 - 3.8-6.0 HB2 SER 111 - QG ARG 408 far 0 99 0 - 5.9-18.1 HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 0 out of 14 assignments used, quality = 0.00: QQG VAL 104 + HA ARG 108 far 0 96 0 - 3.8-6.2 QQG VAL 104 + HA GLN 107 far 0 54 0 - 4.6-6.2 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 4.9-7.9 QD2 LEU 122 + HA GLN 107 far 0 49 0 - 5.1-12.1 QD1 LEU 122 + HA GLN 107 far 0 51 0 - 5.6-10.4 QG1 VAL 88 + HA ALA 361 far 0 49 0 - 6.2-9.6 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 7.0-14.5 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 7.8-12.5 QG2 ILE 100 + HA GLN 107 far 0 49 0 - 8.6-11.6 QQG VAL 104 + HA ALA 361 far 0 67 0 - 9.0-11.3 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 9.0-12.6 QQG VAL 104 + HA ALA 61 far 0 67 0 - 9.0-12.5 QD1 ILE 100 + HA ALA 361 far 0 74 0 - 9.5-11.1 QQG VAL 104 + HA ARG 408 far 0 96 0 - 9.5-12.0 Violated in 20 structures by 0.74 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.94: HA ARG 108 + HD2 ARG 108 OK 94 100 98 97 2.2-3.9 3636/1.8=63, 3.0/3644=61, 1274=57, ~3641=37 HA GLN 107 - HD2 ARG 108 far 12 97 13 - 2.4-7.4 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 6.6-21.0 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.0-13.9 Violated in 1 structures by 0.00 A. Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.6-4.3 1273=92, 3635/1.8=87, 3.0/3641=70, ~3644=47 HA GLN 107 - HD3 ARG 108 far 12 97 13 - 2.3-8.0 HB2 SER 111 - HD3 ARG 408 far 0 99 0 - 7.0-21.3 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 9.0-13.7 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 5 assignments used, quality = 0.00: HA GLN 105 + HD3 ARG 108 far 0 73 0 - 4.3-8.9 HB3 SER 111 + HD3 ARG 408 far 0 100 0 - 7.6-21.5 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 7.9-13.0 HA GLN 91 + HD3 ARG 408 far 0 63 0 - 8.5-24.3 QA GLY 127 + HD3 ARG 408 far 0 57 0 - 8.8-34.5 Violated in 20 structures by 2.84 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 105 + HD2 ARG 108 far 0 73 0 - 3.9-8.1 HB3 SER 111 + HD2 ARG 408 far 0 100 0 - 6.2-21.0 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.5-12.5 QA GLY 127 + HD2 ARG 408 far 0 57 0 - 8.3-33.7 HA GLN 91 + HD2 ARG 408 far 0 63 0 - 8.4-23.3 Violated in 20 structures by 2.71 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 5.3-8.3 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 7.6-16.9 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 9.3-15.4 QQG VAL 104 + HD2 ARG 408 far 0 96 0 - 9.8-13.4 Violated in 20 structures by 3.89 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD3 ARG 108 far 0 96 0 - 5.4-8.9 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 7.0-17.1 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 8.9-15.7 Violated in 20 structures by 3.79 A. Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 1 out of 1 assignment used, quality = 0.99: HD3 ARG 108 + HB3 ARG 108 OK 99 100 100 99 2.8-3.5 3.8=94, ~3644=52, 3636/3.0=49, ~3635=35 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-4.0 3.8=100 HD2 ARG 108 - HB3 ARG 408 far 0 100 0 - 9.4-21.2 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 3 assignments used, quality = 0.86: 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 2.0-4.2 3.8=73, 1.8/3644=67, 3636/3.0=41, ~3635=29 HD3 ARG 70 - HG2 ARG 370 far 0 64 0 - 7.5-9.5 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 5 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.3-3.5 3.8=85, 3635/3.0=53, ~3641=47, 1.8/3643=38...(6) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.8-12.0 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.9-13.2 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.0-13.1 HB2 PHE 47 - HG2 ARG 370 far 0 79 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 5.8-8.0 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 8.0-15.8 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 9.1-14.1 Violated in 20 structures by 3.02 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 15 assignments used, quality = 0.00: QG1 VAL 77 - HG2 ARG 370 far 13 72 18 - 3.3-5.1 QG2 VAL 77 - HG2 ARG 370 far 0 78 0 - 4.9-6.4 QG1 VAL 77 - HG2 ARG 70 far 0 72 0 - 4.9-7.1 QD2 LEU 118 - HB2 ARG 108 far 0 73 0 - 5.4-8.4 QQG VAL 104 - HB2 ARG 108 far 0 85 0 - 5.6-7.6 QD2 LEU 86 - HG2 ARG 370 far 0 79 0 - 5.8-8.8 QG2 VAL 77 - HG2 ARG 70 far 0 78 0 - 5.9-8.7 QG1 VAL 88 - HG2 ARG 70 far 0 66 0 - 6.5-11.2 QD2 LEU 86 - HG2 ARG 70 far 0 79 0 - 6.6-9.5 QD2 LEU 118 - HB2 ARG 408 far 0 73 0 - 7.2-18.8 QG1 VAL 88 - HG2 ARG 370 far 0 66 0 - 7.9-12.3 QD1 LEU 122 - HB2 ARG 108 far 0 78 0 - 8.5-13.4 QD2 LEU 122 - HB2 ARG 108 far 0 76 0 - 8.5-15.2 Violated in 20 structures by 0.99 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 far 5 97 5 - 4.5-5.8 HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 8.0-20.0 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 26 97 55 48 3.9-5.6 6.6=27, 8.2/3644=14, 504/8.6=11, 8.2/3643=7 HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 8.5-20.4 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 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.3-4.3 4.2=100 Violated in 0 structures by 0.00 A. Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 0 out of 0 assignments used, quality = 0.00: Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 0 out of 0 assignments used, quality = 0.00: Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD3 ARG 108 far 0 85 0 - 9.3-13.5 Violated in 20 structures by 6.96 A. Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H VAL 104 + HD2 ARG 108 far 0 85 0 - 8.8-12.8 Violated in 20 structures by 6.90 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD2 ARG 108 far 0 98 0 - 9.7-14.9 Violated in 20 structures by 8.75 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 5.50 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.73: H ARG 74 + HG2 ARG 70 OK 65 79 83 99 3.7-5.8 2610/3.9=79, 2606/3.0=70, 2605/3.0=67, 995/2.5=39 H ARG 74 + HG2 ARG 370 OK 22 79 33 84 5.1-6.2 4.6/3646=76, 3.6/2648=15, 4.6/1902=15, 1001/1782=8 Violated in 7 structures by 0.08 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 361 far 0 70 0 - 7.1-9.6 H ARG 48 + HA ALA 61 far 0 70 0 - 8.4-11.0 Violated in 20 structures by 5.62 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 2.3-2.9 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.2-3.6 3.6=100 H CYS 49 - HA ALA 361 far 0 71 0 - 7.2-9.7 H CYS 49 - HA ALA 61 far 0 71 0 - 7.6-10.0 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 5 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.9 2.9=100 H ALA 61 - HA ALA 361 far 0 74 0 - 4.6-7.4 H GLY 94 - HA ALA 361 far 0 59 0 - 5.3-9.3 H GLY 94 - HA ALA 61 far 0 59 0 - 7.8-10.5 H GLY 94 - HA ARG 408 far 0 87 0 - 8.2-18.8 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 = 0.72: QE PHE 50 + HA ALA 61 OK 72 74 98 100 1.3-3.7 71=100, 266/2.1=90, ~277=51, ~1666=45...(10) QE PHE 50 - HA ALA 361 far 9 74 13 - 1.3-7.1 Violated in 0 structures by 0.00 A. Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.92: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.2-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 71 74 100 96 2.5-3.3 909/2330=51, 2351/2349=46, 907/2329=40, 201/207=40...(8) H GLN 64 - HA ALA 361 far 6 74 8 - 3.3-6.3 H LEU 62 - HA ALA 361 far 0 74 0 - 4.2-6.7 H LEU 93 - HA ALA 361 far 0 70 0 - 6.8-9.0 H LEU 93 - HA ALA 61 far 0 70 0 - 8.0-10.7 H LEU 93 - HA ARG 108 far 0 97 0 - 8.6-12.4 H LEU 93 - HA ARG 408 far 0 97 0 - 9.3-16.7 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 5 assignments used, quality = 0.55: H LEU 65 + HA ALA 61 OK 55 63 88 100 2.2-4.4 207=84, 4.3/2330=55, 5.3/2349=47, 203/5.4=40...(12) H LEU 65 - HA ALA 361 far 0 63 0 - 5.5-8.8 H CYS 69 - HA ALA 61 far 0 46 0 - 8.7-10.3 HE ARG 44 - HA ALA 61 far 0 57 0 - 8.9-14.1 H CYS 69 - HA ALA 361 far 0 46 0 - 9.5-12.8 Violated in 5 structures by 0.12 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 - 7.5-17.2 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 3 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 - 9.1-16.3 HA ALA 95 - HD2 PRO 409 far 0 65 0 - 9.8-20.0 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 - 4.1-4.9 QB ARG 48 - HD3 PRO 409 far 0 83 0 - 8.9-22.3 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 9.7-13.6 HB2 LEU 62 - HD3 PRO 409 far 0 97 0 - 9.9-15.9 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 5 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.7-5.0 HB2 LEU 62 - HD2 PRO 409 far 0 89 0 - 9.5-15.9 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 9.7-12.7 QB ARG 48 - HD2 PRO 409 far 0 95 0 - 10.0-22.6 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 1 out of 9 assignments used, quality = 0.35: QD1 LEU 118 + HD3 PRO 109 OK 35 83 43 99 2.1-5.4 3675/1.8=75, 3685/3.0=57, 3681/2.3=36, 3924/3.6=31...(14) QD1 LEU 93 - HD3 PRO 109 far 13 76 18 - 3.4-6.7 QD2 LEU 118 - HD3 PRO 109 far 10 100 10 - 3.3-6.6 QD1 LEU 93 - HD3 PRO 409 far 0 76 0 - 4.0-10.4 QD2 LEU 118 - HD3 PRO 409 far 0 100 0 - 5.3-16.0 QD1 LEU 118 - HD3 PRO 409 far 0 83 0 - 7.6-13.8 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 8.9-12.6 QG1 VAL 88 - HD3 PRO 409 far 0 100 0 - 9.4-13.7 QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 9.6-12.1 Violated in 10 structures by 0.46 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 = 0.82: QB ALA 115 + HD3 PRO 109 OK 82 99 83 100 3.2-6.0 1682/2.3=97, 1686/1.8=86, 3686/3.0=85, ~3887=62...(17) QB ALA 115 - HD3 PRO 409 far 0 99 0 - 6.6-10.6 HG LEU 62 - HD3 PRO 409 far 0 87 0 - 9.1-15.2 Violated in 5 structures by 0.06 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 11 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 2 100 3 - 2.0-15.1 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 4.2-7.0 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 4.3-6.6 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 4.9-8.7 HB2 PRO 112 - HD3 PRO 409 far 0 97 0 - 6.5-14.7 HB2 LEU 118 - HD3 PRO 409 far 0 96 0 - 6.9-18.8 QB GLN 59 - HD3 PRO 409 far 0 100 0 - 8.6-17.1 QB GLN 105 - HD3 PRO 409 far 0 93 0 - 8.9-17.0 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 9.6-13.3 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 112 + HD3 PRO 409 far 0 99 0 - 6.5-15.8 HA ALA 102 + HD3 PRO 109 far 0 99 0 - 8.1-11.1 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.0-10.5 Violated in 20 structures by 4.66 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 = 0.82: QB ALA 115 + HD2 PRO 109 OK 82 99 83 100 2.9-5.9 1682/2.3=95, 1686=93, 3686/3.0=82, 3671/1.8=78...(18) QB ALA 115 - HD2 PRO 409 far 0 99 0 - 7.4-10.2 HG LEU 62 - HD2 PRO 409 far 0 87 0 - 8.9-16.2 Violated in 5 structures by 0.10 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 1 out of 10 assignments used, quality = 0.76: QD1 LEU 118 + HD2 PRO 109 OK 76 83 93 100 1.8-4.0 3670/1.8=72, 3940=63, 3685/3.0=56, 3681/2.3=35...(15) QD2 LEU 118 - HD2 PRO 109 far 15 100 15 - 2.0-5.4 QD1 LEU 93 - HD2 PRO 409 far 4 76 5 - 3.2-10.8 QD1 LEU 93 - HD2 PRO 109 far 4 76 5 - 3.4-7.4 QD2 LEU 118 - HD2 PRO 409 far 0 100 0 - 6.2-15.4 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 8.4-13.3 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 8.5-11.7 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.6-13.6 QG1 VAL 88 - HD2 PRO 409 far 0 100 0 - 9.7-13.9 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.8-12.9 Violated in 3 structures by 0.03 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 9 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 409 far 2 100 3 - 3.7-14.6 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 3.8-5.8 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 4.1-7.2 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.6-7.1 HB2 PRO 112 - HD2 PRO 409 far 0 97 0 - 7.1-15.1 HB2 LEU 118 - HD2 PRO 409 far 0 96 0 - 7.3-18.0 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 8.1-16.9 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 8.7-17.8 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 3 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 7.2-11.1 HD2 PRO 112 + HD2 PRO 409 far 0 99 0 - 7.7-15.9 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.6-10.7 Violated in 20 structures by 5.03 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 13 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 + HG3 PRO 109 OK 25 100 30 85 2.6-5.2 477/2.3=34, 3856/3.8=29, 4.0/3698=22, 5.0/1682=21...(9) QB GLU 114 - HG3 PRO 409 far 2 100 3 - 2.4-13.1 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.2-8.5 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 4.6-12.8 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.6-8.4 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 7.5-15.5 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 7.5-16.9 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.7-9.7 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 8.3-16.5 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 9.0-13.5 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 9.3-11.7 QB GLU 85 - HG3 PRO 409 far 0 93 0 - 9.4-15.9 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 2 out of 12 assignments used, quality = 0.61: QD1 LEU 118 + HG3 PRO 109 OK 43 83 53 99 1.7-5.1 3675/2.3=60, 3685/2.3=60, 3670/2.3=59, 3689/2.3=30...(15) QD1 LEU 93 + HG3 PRO 109 OK 31 76 45 91 1.8-6.0 2.1/3266=62, 3270=57, 3275/2.3=39, 1257/5.0=4 QD1 LEU 93 - HG3 PRO 409 poor 12 76 35 43 1.8-9.3 1265/1262=20, 3270=18, 3272/2.3=6, 3252/1682=4 QD2 LEU 118 - HG3 PRO 109 far 7 100 8 - 1.8-6.0 QD2 LEU 118 - HG3 PRO 409 far 0 100 0 - 6.1-14.4 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 7.7-12.1 QG1 VAL 88 - HG3 PRO 409 far 0 100 0 - 7.8-12.0 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.9-10.9 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 8.3-12.3 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 9.3-13.0 HB3 LEU 96 - HG3 PRO 409 far 0 99 0 - 9.4-15.5 QD2 LEU 86 - HG3 PRO 409 far 0 78 0 - 10.0-14.6 Violated in 6 structures by 0.12 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 - 7.7-15.2 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 9.4-18.3 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 1 assignment used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 1 out of 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 - 9.7-13.6 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 1 out of 10 assignments used, quality = 0.32: QD1 LEU 118 + HB3 PRO 109 OK 32 65 50 98 2.7-5.5 3675/3.0=53, 3670/3.0=53, 3689/1.8=37, 3681/2.3=33...(13) QD2 LEU 118 - HB3 PRO 109 far 12 97 13 - 2.8-5.2 QG1 VAL 88 - HB3 PRO 409 far 0 100 0 - 7.1-11.6 QD2 LEU 118 - HB3 PRO 409 far 0 97 0 - 8.0-12.8 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 8.5-10.5 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 8.8-11.8 HB3 LEU 96 - HB3 PRO 409 far 0 92 0 - 9.0-16.3 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 9.6-12.6 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 9.8-14.1 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 10.0-13.2 Violated in 8 structures by 0.46 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.51 A increased from 4.01 A): 1 out of 4 assignments used, quality = 0.87: QB ALA 115 + HB3 PRO 109 OK 87 99 88 100 2.5-5.0 1682/2.3=80, 2.9/1283=71, 1684/1.8=53, 1686/3.0=51...(14) QB ALA 115 - HB3 PRO 409 far 0 99 0 - 6.1-8.8 HG LEU 62 - HB3 PRO 409 far 0 87 0 - 6.6-14.5 HG LEU 62 - HB3 PRO 109 far 0 87 0 - 7.9-13.1 Violated in 5 structures by 0.10 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 - 9.8-13.4 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; 3.47 A increased from 2.92 A): 2 out of 15 assignments used, quality = 0.82: QD2 LEU 118 + HB2 PRO 109 OK 60 97 65 95 1.6-3.8 ~3685=40, 3939/3.0=28, ~3940=27, ~3675=27...(14) QD1 LEU 118 + HB2 PRO 109 OK 55 65 85 98 1.7-4.1 3685/1.8=67, 3675/3.0=49, 3670/3.0=48, 3681/2.3=31...(13) QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 7.1-14.3 QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 8.1-13.0 QG1 VAL 88 - HB2 PRO 409 far 0 100 0 - 8.3-12.6 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 8.4-16.7 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 8.4-12.1 HB3 LEU 96 - HB2 PRO 409 far 0 92 0 - 8.7-16.1 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 8.8-16.1 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 8.9-12.4 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 9.1-11.8 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.3-13.8 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 9.5-11.8 QG2 ILE 100 - HB3 PRO 426 far 0 97 0 - 9.7-20.7 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 9.7-17.1 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 5 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 3.9-9.8 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.4-7.3 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 9.4-12.9 HB3 GLU 53 + HB3 PRO 426 far 0 98 0 - 9.7-28.7 HB2 ARG 108 + HB2 PRO 409 far 0 68 0 - 9.8-18.7 Violated in 20 structures by 2.52 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 7.2-9.0 Violated in 20 structures by 3.18 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 7 assignments used, quality = 0.00: HA LEU 118 + HB2 PRO 109 far 0 83 0 - 5.7-7.5 HA ARG 103 + HB3 PRO 426 far 0 94 0 - 6.1-31.6 HA GLU 99 + HB3 PRO 426 far 0 76 0 - 8.7-30.3 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 9.1-16.2 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.4-12.1 HA LEU 118 + HB2 PRO 409 far 0 83 0 - 9.9-17.5 HA PRO 98 + HB3 PRO 426 far 0 93 0 - 10.0-31.3 Violated in 20 structures by 2.74 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 3.3-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 6.6-8.8 H GLU 113 - HA PRO 409 far 0 100 0 - 7.1-15.9 H GLY 110 - HA PRO 409 far 0 97 0 - 8.7-14.7 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.88: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.4-2.7 4.0=100 H GLU 113 + HB3 PRO 109 OK 20 98 23 91 4.4-6.9 543/1283=49, 550/3740=46, 7.6/1261=28, 7.3/3739=27...(6) H GLU 113 - HB3 PRO 409 far 10 98 10 - 4.5-13.4 H GLY 110 - HB3 PRO 409 far 0 85 0 - 8.1-12.6 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 3.1-3.8 4.0=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 5.5-7.9 H GLU 113 - HB2 PRO 409 far 0 100 0 - 5.7-14.9 H GLY 110 - HB2 PRO 409 far 0 97 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 1 out of 5 assignments used, quality = 0.69: H ALA 115 + HG3 PRO 109 OK 69 78 88 100 2.6-5.3 2.9/1682=81, 3704/2.3=81, 3701/2.3=80, 3.0/3887=64...(22) H ALA 115 - HG3 PRO 409 far 4 78 5 - 4.3-12.5 H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.8-9.7 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.0-13.0 H GLY 128 - HG3 PRO 409 far 0 60 0 - 9.9-29.5 Violated in 3 structures by 0.05 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 10 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 0 97 0 - 6.1-9.8 H VAL 104 + HG3 PRO 398 far 0 93 0 - 6.4-21.7 H GLY 121 + HG3 PRO 398 far 0 93 0 - 6.4-24.5 H ARG 124 + HG3 PRO 398 far 0 67 0 - 6.7-26.1 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.0-8.8 H GLY 121 + HG3 PRO 97 far 0 95 0 - 8.1-12.1 H ARG 124 + HG3 PRO 97 far 0 69 0 - 8.2-13.3 H GLY 121 + HG3 PRO 397 far 0 95 0 - 8.7-17.8 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.0-11.9 H VAL 104 + HG3 PRO 98 far 0 93 0 - 9.8-12.1 Violated in 20 structures by 1.56 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 2.2-2.7 1261=100, 553/2.3=81, 3702/1.8=80, 537/4.0=79...(12) H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.4-8.3 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 7.8-10.3 H SER 111 - HB3 PRO 409 far 0 100 0 - 8.3-11.1 Violated in 0 structures by 0.00 A. Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.92: H ALA 115 + HB3 PRO 109 OK 92 95 98 100 2.1-4.0 1283=89, 3704/1.8=80, 2.9/3686=62, 3698/2.3=58...(20) H ALA 115 - HB3 PRO 409 far 0 95 0 - 5.9-10.9 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.4-11.3 Violated in 0 structures by 0.00 A. Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 1 out of 7 assignments used, quality = 1.00: H SER 111 + HB2 PRO 109 OK 100 100 100 100 3.9-4.3 1261/1.8=97, 553/2.3=81, 537/4.0=79, 1262/2.3=77...(11) H GLN 107 - HB2 PRO 109 far 0 100 0 - 5.2-7.1 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 6.3-8.7 HE21 GLN 107 - HB3 PRO 426 far 0 61 0 - 9.2-29.5 H GLN 107 - HB3 PRO 426 far 0 98 0 - 9.3-32.2 H SER 111 - HB2 PRO 409 far 0 100 0 - 9.7-12.1 H GLN 107 - HB2 PRO 409 far 0 100 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.92: H ALA 115 + HB3 PRO 109 OK 92 95 98 100 2.1-4.0 1283=89, 3704/1.8=80, 2.9/3686=62, 3698/2.3=58...(20) H ALA 115 - HB3 PRO 409 far 0 95 0 - 5.9-10.9 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.4-11.3 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 = 0.83: H ALA 115 + HB2 PRO 109 OK 83 95 88 100 2.0-4.5 1283/1.8=82, 3698/2.3=56, 2.9/1684=43, ~3686=42...(22) H GLY 128 - HB3 PRO 126 far 6 78 8 - 4.0-7.9 H ALA 115 - HB2 PRO 409 far 0 95 0 - 6.1-12.0 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.8-10.2 H GLY 121 - HB3 PRO 126 far 0 97 0 - 7.6-14.2 H VAL 104 - HB3 PRO 426 far 0 97 0 - 8.3-28.7 H GLY 128 - HB3 PRO 426 far 0 78 0 - 8.4-36.2 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.5-10.8 H GLY 128 - HB2 PRO 109 far 0 83 0 - 8.8-22.7 Violated in 4 structures by 0.03 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 2.0-4.1 4.8=86, 1247/2.3=52, 491/3707=39, 1251/3675=32 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.97: H GLN 107 + HD2 PRO 109 OK 97 100 98 100 2.7-4.4 529/1.8=89, 491/3706=68, ~3616=52, 1233/6.6=50...(8) H SER 111 - HD2 PRO 109 poor 19 95 20 - 5.4-6.4 HE21 GLN 107 - HD2 PRO 109 far 8 85 10 - 4.8-8.0 H SER 111 - HD2 PRO 409 far 0 95 0 - 9.2-14.8 Violated in 1 structures by 0.03 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 3.6-5.3 529=97, 3707/1.8=82, 491/4.8=65, 3.3/3616=50...(7) H SER 111 + HD3 PRO 109 OK 47 95 50 100 4.7-6.1 1261/3.0=88, 1262/2.3=84, 3702/3.0=77, 553/3.6=73...(8) HE21 GLN 107 - HD3 PRO 109 far 0 85 0 - 6.2-9.1 H SER 111 - HD3 PRO 409 far 0 95 0 - 7.4-14.9 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 2.4-3.9 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 93 4.5-4.6 5.2=72, 553/3.5=55, 3856/3712=25, 3.8/3712=15 HA PRO 109 - HA2 GLY 410 far 0 100 0 - 9.7-15.1 Violated in 0 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 9 assignments used, quality = 0.71: QB GLU 114 + HA2 GLY 110 OK 60 89 68 100 3.9-6.1 3857/3.5=78, 3856/3711=59, ~1252=49, 3738/3722=44...(10) HG2 PRO 109 + HA2 GLY 110 OK 29 98 30 99 4.5-6.1 3.8/3711=73, 6.4=64, ~1256=62, 1254/2.9=49...(6) QB GLU 114 - HA2 GLY 410 far 2 89 3 - 4.6-13.1 HB2 PRO 112 - HA2 GLY 410 far 0 100 0 - 7.0-13.0 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 7.5-12.8 QB GLU 85 - HA2 GLY 410 far 0 68 0 - 8.2-14.0 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 8.8-11.8 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 8.9-10.1 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 9.0-11.8 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 5.50 A increased from 4.69 A): 1 out of 4 assignments used, quality = 0.65: QD1 LEU 89 + HA2 GLY 110 OK 65 93 70 100 4.0-6.2 3715/1.8=85, 1258/2.9=80, 3737/5.0=68, 3194/3.5=62...(6) QD1 LEU 89 - HA2 GLY 410 far 9 93 10 - 4.9-10.1 QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 5.6-8.9 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 5.9-13.7 Violated in 6 structures by 0.10 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 4.1-4.5 5.4=100 HB3 GLU 113 - HA2 GLY 410 poor 18 65 28 - 4.0-17.6 HB3 PRO 112 - HA2 GLY 410 far 0 89 0 - 7.9-11.8 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.5-9.6 HB3 PRO 109 - HA2 GLY 410 far 0 100 0 - 8.9-13.2 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 5.35 A increased from 4.76 A): 1 out of 5 assignments used, quality = 0.84: QD1 LEU 89 + HA3 GLY 110 OK 84 93 90 100 2.9-5.7 3713/1.8=78, 1258/2.9=77, 3737/5.0=65, 3194/3.5=59...(6) QD2 LEU 93 - HA3 GLY 110 far 10 100 10 - 4.5-7.9 QD1 LEU 89 - HA3 GLY 410 far 7 93 8 - 4.8-10.1 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 5.6-12.3 QD1 LEU 45 - HA3 GLY 410 far 0 87 0 - 9.3-23.1 Violated in 4 structures by 0.03 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 2.9-3.5 3.5=100 H SER 111 - HA2 GLY 410 far 0 99 0 - 7.3-11.8 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.1-10.8 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 2.9-3.0 2.9=100 H GLU 113 - HA2 GLY 410 far 0 99 0 - 5.4-14.2 H GLU 113 - HA2 GLY 110 far 0 99 0 - 6.9-9.1 H GLY 110 - HA2 GLY 410 far 0 100 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 1 out of 3 assignments used, quality = 0.99: H SER 111 + HA3 GLY 110 OK 99 99 100 100 2.9-3.5 3.5=100 H SER 111 - HA3 GLY 410 far 0 99 0 - 5.7-12.1 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.6-10.5 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 5 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.5 2.9=100 H GLU 113 - HA3 GLY 410 far 0 100 0 - 4.0-13.8 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.0-9.1 H GLY 110 - HA3 GLY 410 far 0 96 0 - 7.4-12.1 H VAL 88 - HA3 GLY 410 far 0 60 0 - 9.4-15.0 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 5 60 8 - 3.3-13.6 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.6-5.5 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 5.9-10.3 HA ARG 108 - HB3 SER 411 far 0 99 0 - 6.1-18.4 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.7-9.7 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 3 assignments used, quality = 0.69: HA2 GLY 110 + HB3 SER 111 OK 69 76 100 90 3.9-4.6 6.3=40, 5.4/3739=37, ~559=31, 6.6/3733=30...(7) HA2 GLY 110 - HB3 SER 411 far 0 76 0 - 4.8-13.6 HA GLU 81 - HB3 SER 411 far 0 98 0 - 8.4-18.7 Violated in 0 structures by 0.00 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 2.5-3.0 3.0=100 HA SER 111 - HB3 SER 411 far 0 100 0 - 5.6-9.2 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 3 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.2-3.1 3.8=100 H SER 111 - HB3 SER 411 far 0 100 0 - 5.7-11.4 H GLN 107 - HB3 SER 411 far 0 99 0 - 9.5-20.4 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 = 0.99: H GLY 110 + HB3 SER 111 OK 93 96 98 100 4.1-5.2 537/3.8=85, 2.9/3722=80, 559/3.0=67, 4.0/3739=65...(7) H GLU 113 + HB3 SER 111 OK 87 100 88 100 3.4-5.4 550/1.8=99, 549/3733=75, 545/3.0=70, 3816/4.9=47...(11) H GLY 110 - HB3 SER 411 far 7 96 8 - 4.5-13.5 H GLU 113 - HB3 SER 411 far 2 100 3 - 5.3-11.2 H VAL 88 - HB3 SER 411 far 0 60 0 - 9.5-13.9 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 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 2 100 3 - 3.9-9.1 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 8 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 - 4.5-5.4 HA PRO 112 - HB2 SER 411 far 0 90 0 - 5.1-8.8 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 5.9-10.3 HA GLN 105 - HB2 SER 411 far 0 78 0 - 6.2-19.5 HA GLN 91 - HB2 SER 411 far 0 68 0 - 8.0-16.6 HA PHE 92 - HB2 SER 411 far 0 100 0 - 8.8-15.1 HA PHE 92 - HB2 SER 111 far 0 100 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.28 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.58: HD3 PRO 112 + HB2 SER 111 OK 58 60 98 100 2.9-4.3 1.8/3734=83, 4.9=68, 3730/3.0=56, ~3733=56...(9) HA2 GLY 110 - HB2 SER 411 far 7 90 8 - 3.8-13.6 HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.0-6.0 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 5.5-8.1 HA GLU 81 - HB2 SER 411 far 0 100 0 - 7.4-17.3 HA GLU 81 - HB2 SER 111 far 0 100 0 - 9.5-16.5 Violated in 1 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 6 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HB2 SER 111 - HA SER 411 far 0 100 0 - 3.9-9.1 HA3 GLY 110 - HA SER 411 far 0 60 0 - 4.2-10.9 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.6 HA ARG 108 - HA SER 411 far 0 99 0 - 8.0-16.0 HA ARG 108 - HA SER 111 far 0 99 0 - 8.5-9.8 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 2.3-2.6 3.8=98, 1.8/3732=77, 3762/3.0=42, 2.3/3767=36...(13) HD3 PRO 112 - HA SER 411 far 0 95 0 - 4.0-7.7 HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.4-4.8 HA GLU 113 - HA SER 411 far 0 81 0 - 4.7-11.6 HA2 GLY 110 - HA SER 411 far 0 100 0 - 5.7-11.0 HA GLU 113 - HA SER 111 far 0 81 0 - 6.6-7.5 HA GLU 81 - HA SER 411 far 0 93 0 - 8.7-17.0 HA GLU 81 - HA SER 111 far 0 93 0 - 10.0-14.8 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 2.5-3.0 3.0=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA PRO 112 - HA SER 411 far 0 98 0 - 5.2-8.3 HB3 SER 111 - HA SER 411 far 0 100 0 - 5.6-9.2 HA GLN 91 - HA SER 411 far 0 85 0 - 6.1-15.3 HA PHE 92 - HA SER 411 far 0 100 0 - 7.7-14.0 HA PHE 92 - HA SER 111 far 0 100 0 - 8.7-12.1 HA GLN 105 - HA SER 411 far 0 92 0 - 9.0-17.5 HA GLN 91 - HA SER 111 far 0 85 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.1-2.9 3.8=88, 1.8/3730=69, 3734/3.0=47, 3733/3.0=43...(12) HD2 PRO 112 - HA SER 411 far 18 100 18 - 3.0-8.3 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 4.22 A increased from 3.97 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 2.9-4.1 3763/1.8=77, 3732/3.0=69, 4.9=65, ~3728=54...(12) HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 5.6-9.7 HA ALA 63 - HB3 SER 411 far 0 73 0 - 7.3-17.6 Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.5-3.2 3763=87, 1.8/3728=68, 3732/3.0=64, 3733/1.8=56...(9) HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 5.3-9.3 HA GLN 64 - HB2 SER 411 far 0 81 0 - 9.9-20.0 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 3 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 2.6-3.9 3.8=100 H SER 111 - HB2 SER 411 far 15 100 15 - 4.2-11.4 H GLN 107 - HB2 SER 411 far 0 99 0 - 8.5-20.1 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 = 0.95: H GLU 113 + HB2 SER 111 OK 95 100 95 100 2.1-4.4 550=100, 549/3763=58, 545/3.0=52, 5.6/3728=37...(9) H GLY 110 - HB2 SER 411 far 17 96 18 - 3.5-13.3 H GLU 113 - HB2 SER 411 far 0 100 0 - 4.8-10.7 H GLY 110 - HB2 SER 111 far 0 96 0 - 5.0-6.2 H VAL 88 - HB2 SER 411 far 0 60 0 - 7.9-12.9 H VAL 88 - HB2 SER 111 far 0 60 0 - 9.0-12.1 Violated in 2 structures by 0.04 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.75: QD1 LEU 89 + HA SER 111 OK 75 92 85 97 1.9-4.2 3193=76, 3194/3.0=31, ~3199=25, 3753/3.8=24...(8) QD1 LEU 89 - HA SER 411 poor 18 92 20 - 1.8-7.3 QD2 LEU 93 - HA SER 411 far 0 100 0 - 4.3-12.7 QD2 LEU 93 - HA SER 111 far 0 100 0 - 5.7-9.2 Violated in 3 structures by 0.04 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 11 assignments used, quality = 0.86: QB GLU 114 + HB3 SER 111 OK 86 95 98 93 2.1-5.1 3857/3.8=75, ~572=37, 3712/3722=25, 3856/8.8=20...(6) QB GLU 85 - HB3 SER 411 far 2 78 3 - 5.1-14.2 HG2 PRO 109 - HB3 SER 111 far 0 100 0 - 5.6-7.3 HB2 PRO 112 - HB3 SER 411 far 0 100 0 - 5.7-10.5 HG2 PRO 109 - HB3 SER 411 far 0 100 0 - 6.2-15.1 QB GLU 114 - HB3 SER 411 far 0 95 0 - 6.6-11.3 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.6-7.3 QB GLU 85 - HB3 SER 111 far 0 78 0 - 7.7-11.4 QB GLN 105 - HB3 SER 411 far 0 99 0 - 7.8-19.7 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.0-11.3 QB GLN 59 - HB3 SER 411 far 0 98 0 - 8.1-15.3 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 = 0.86: HB3 PRO 109 + HB3 SER 111 OK 86 99 95 92 3.6-4.9 1261/3.8=69, 5.4/3722=42, 3740/1.8=35, 4.0/3725=26 HB3 GLU 113 - HB3 SER 411 far 4 73 5 - 4.2-14.3 HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 5.2-7.3 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 6.0-13.1 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.5-7.0 HB3 PRO 112 - HB3 SER 411 far 0 93 0 - 6.7-10.5 Violated in 1 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 6 assignments used, quality = 0.66: HB3 PRO 109 + HB2 SER 111 OK 66 92 80 90 3.8-5.8 1261/3.8=77, 3739/1.8=52, 3694/550=12 HB3 PRO 109 - HB2 SER 411 far 5 92 5 - 4.8-12.9 QB ARG 66 - HB2 SER 411 far 0 97 0 - 7.3-14.4 QB ARG 66 - HB2 SER 111 far 0 97 0 - 9.1-12.7 HG LEU 96 - HB2 SER 411 far 0 100 0 - 9.5-19.5 QB ALA 61 - HB2 SER 411 far 0 78 0 - 9.7-14.2 Violated in 6 structures by 0.04 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 10 assignments used, quality = 0.28: HB2 LEU 89 + HA PRO 112 OK 28 100 33 85 3.1-6.3 3.1/3744=67, ~3795=27, ~3793=26, 3758/3.6=18 HB2 LEU 89 - HA PRO 412 poor 19 100 30 64 3.5-8.4 6.4/3743=21, ~3795=17, 3.1/3744=15, ~3793=15...(6) HG3 GLU 114 - HA PRO 112 far 10 100 10 - 4.5-7.8 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 7.3-11.1 HG3 GLU 114 - HA PRO 412 far 0 100 0 - 7.5-10.7 HG3 GLU 85 - HA PRO 412 far 0 99 0 - 7.7-14.2 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 8.5-10.4 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.5-11.7 HB VAL 119 - HA PRO 412 far 0 100 0 - 9.3-14.9 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 9.7-12.4 Violated in 20 structures by 2.62 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 4.45 A increased from 3.56 A): 2 out of 4 assignments used, quality = 0.91: QB ALA 115 + HA PRO 112 OK 86 100 90 96 1.8-4.0 2.9/3804=57, 1680/3744=47, 3.6/3805=34, 5.7/3803=30...(13) HG LEU 62 + HA PRO 412 OK 32 99 33 100 1.8-8.8 ~8264=52, ~8266=50, ~8265=50, ~8267=49...(26) QB ALA 115 - HA PRO 412 poor 19 100 30 63 3.3-7.9 3840/7.0=22, 1678/2289=18, 1270/3.6=12, 1688/111=6...(13) HG LEU 62 - HA PRO 112 far 15 99 15 - 3.8-7.5 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 2 out of 14 assignments used, quality = 0.49: QG1 VAL 88 + HA PRO 412 OK 34 100 38 91 3.1-7.4 3777/3.8=40, 3796/2.3=29, 3794/2.3=24, 3789/3.8=17...(18) QD1 LEU 93 + HA PRO 412 OK 23 60 48 82 1.8-8.1 3845/5.3=39, 1265/5.9=29, 3279=27, 2.1/3278=24...(10) QG1 VAL 88 - HA PRO 112 far 17 100 18 - 3.7-5.8 QD1 LEU 93 - HA PRO 112 poor 12 60 20 - 2.5-7.2 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.5-8.6 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.0-8.7 QD1 LEU 118 - HA PRO 412 far 0 68 0 - 6.9-11.1 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 7.3-14.8 QD2 LEU 86 - HA PRO 412 far 0 90 0 - 7.6-11.2 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.1-11.2 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 8.4-11.7 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 8.6-11.7 QD1 ILE 100 - HA PRO 412 far 0 68 0 - 9.1-12.9 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 9.6-11.8 Violated in 7 structures by 0.77 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.80 A increased from 3.38 A): 1 out of 5 assignments used, quality = 0.67: QD2 LEU 89 + HA PRO 112 OK 67 90 88 85 1.2-3.8 3795/2.3=33, 3793/2.3=29, 3.1/3741=23, 1680/3742=22...(10) QD2 LEU 89 - HA PRO 412 poor 15 90 23 73 3.2-7.1 3776/3.8=31, 3795/2.3=21, 3793/2.3=17, 3.1/3741=16...(10) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 4.8-7.3 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 5.2-8.5 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 9.1-12.5 Violated in 7 structures by 0.10 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.75 A increased from 4.48 A): 2 out of 2 assignments used, quality = 0.87: QD1 LEU 62 + HA PRO 112 OK 74 85 88 100 1.8-5.0 3792/2.3=47, 3748/3.8=39, 3791/2.3=39, ~3752=36...(29) QD1 LEU 62 + HA PRO 412 OK 51 85 60 100 1.2-6.1 ~8264=60, ~8266=58, 2.1/2289=39, 3792/2.3=36...(30) Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 5.14 A increased from 4.33 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 62 + HA PRO 112 OK 82 100 83 100 2.1-5.6 3752/2.3=57, 2.1/3745=50, 3751/2.3=49, 3747/3.8=43...(29) QD2 LEU 62 + HA PRO 412 OK 77 100 78 100 1.5-5.7 ~8265=66, ~8267=64, 8156/5.3=53, 2289=41...(34) Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.56: QD2 LEU 62 + HG3 PRO 112 OK 39 100 40 98 2.8-5.9 3752/2.3=44, 2.1/3748=42, 3751/2.3=36, 3749/1.8=25...(17) QD2 LEU 62 + HG3 PRO 412 OK 27 100 28 99 3.6-6.3 ~8265=44, ~8267=43, 3751/2.3=30, 3752/2.3=29...(19) QD1 LEU 73 - HG3 PRO 412 far 0 100 0 - 9.3-13.1 Violated in 12 structures by 0.29 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.59: QD1 LEU 62 + HG3 PRO 112 OK 46 85 55 99 3.2-6.1 2.1/3747=49, 3792/2.3=44, 3791/2.3=36, 3750/1.8=34...(18) QD1 LEU 62 + HG3 PRO 412 OK 23 85 28 99 4.2-6.8 ~8264=55, ~8266=53, 2.1/3747=34, 3792/2.3=34...(18) Violated in 12 structures by 0.57 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 5.50 A increased from 4.88 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 62 + HG2 PRO 112 OK 82 100 83 100 2.8-5.7 3148/3149=87, 3752/2.3=59, 3747/1.8=59, 3751/2.3=52...(18) QD2 LEU 62 + HG2 PRO 412 OK 60 100 60 100 3.6-6.2 ~8265=73, ~8267=71, 8156/6.4=47, 3751/2.3=43...(21) QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 9.1-12.2 QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A): 2 out of 2 assignments used, quality = 0.80: QD1 LEU 62 + HG2 PRO 112 OK 67 96 70 100 3.4-5.7 3748/1.8=63, 3792/2.3=53, 3791/2.3=49, ~3747=47...(19) QD1 LEU 62 + HG2 PRO 412 OK 41 96 43 100 3.9-6.9 ~8268=82, ~8264=75, ~8266=73, 3791/2.3=41...(23) Violated in 7 structures by 0.13 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 62 + HB3 PRO 112 OK 85 100 85 100 1.7-4.1 3752/1.8=51, 3747/2.3=43, 2.1/3791=35, 2265=33...(23) QD2 LEU 62 + HB3 PRO 412 OK 70 100 70 100 1.8-4.3 ~8265=54, 8156/5.2=38, 2289/2.3=37, 3752/1.8=34...(28) Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 2 out of 3 assignments used, quality = 0.92: QD2 LEU 62 + HB2 PRO 112 OK 82 100 83 99 1.7-4.2 8210=40, 3747/2.3=37, 3751/1.8=36, 2.1/3792=36...(23) QD2 LEU 62 + HB2 PRO 412 OK 54 100 55 99 1.7-4.7 ~8267=44, 2289/2.3=33, 8156/5.2=31, 3751/1.8=30...(27) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.1-10.3 Violated in 0 structures by 0.00 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.78: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 99 1.4-4.2 3737/3.8=60, 3775/1.8=41, ~3774=35, 3.1/3754=35...(13) QD1 LEU 89 + HD3 PRO 412 OK 32 68 58 81 1.8-6.1 ~3776=38, 3775/1.8=21, 3.1/3758=20, 3.1/3754=17...(8) QD2 LEU 93 - HD3 PRO 412 far 2 99 3 - 4.6-12.4 QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 5.5-9.4 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 2 out of 8 assignments used, quality = 0.98: HB3 LEU 89 + HD3 PRO 112 OK 96 100 98 98 1.7-4.7 3774/1.8=72, 3.1/3753=52, 1.8/3758=42, ~3775=31...(8) HB3 LEU 89 + HD3 PRO 412 OK 47 100 55 86 3.8-7.9 ~3776=36, 1.8/3758=31, 3.1/3753=25, 3787/2.3=17...(9) HB3 LEU 62 - HD3 PRO 412 far 4 78 5 - 4.9-10.4 HB3 LEU 86 - HD3 PRO 412 far 2 100 3 - 4.8-8.6 HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 5.8-8.7 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 6.1-8.7 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 7.9-11.1 HB3 LEU 65 - HD3 PRO 412 far 0 95 0 - 8.2-12.2 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 2 out of 8 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 OK 34 100 38 90 1.6-6.9 2.3/3756=21, 1.8/3757=20, 3780=19, 1052/3.6=17...(17) HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 5.6-14.4 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 6.4-11.2 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 6.5-10.3 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.6-10.7 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 9.0-12.1 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 2 out of 9 assignments used, quality = 0.99: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 PRO 112 + HD3 PRO 412 OK 45 98 48 97 3.0-7.4 3800=23, 2.3/3757=19, 2.3/3755=19, 3785/2.3=18...(25) HB3 GLU 113 - HD3 PRO 412 far 0 85 0 - 5.8-11.0 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.2-7.1 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.8-7.5 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 6.9-11.0 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 8.6-10.7 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 8.8-11.8 HG LEU 96 - HD3 PRO 412 far 0 71 0 - 9.8-18.4 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 2 out of 4 assignments used, quality = 0.98: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-3.0 2.3=100 HG2 PRO 112 + HD3 PRO 412 OK 34 97 38 92 1.6-6.4 2.3/3756=22, 3782=22, 1.8/3755=20, 3770/1.8=17...(20) HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 6.8-15.8 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 7.9-14.0 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 5.50 A increased from 4.77 A): 2 out of 6 assignments used, quality = 0.81: HB2 LEU 89 + HD3 PRO 112 OK 64 78 83 99 1.6-4.5 ~3774=65, 1.8/3754=59, 3.1/3753=56, ~3775=35...(9) HB2 LEU 89 + HD3 PRO 412 OK 48 78 68 91 3.6-6.8 ~3776=41, 1.8/3754=29, 3.1/3753=27, ~3787=25...(9) HG3 GLU 114 - HD3 PRO 112 far 13 87 15 - 4.9-8.4 HG3 GLU 85 - HD3 PRO 412 far 6 60 10 - 4.4-11.5 HG3 GLU 85 - HD3 PRO 112 far 0 60 0 - 6.5-10.1 HG3 GLU 114 - HD3 PRO 412 far 0 87 0 - 7.5-12.1 Violated in 1 structures by 0.02 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HD2 PRO 412 far 7 100 8 - 3.4-6.9 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 4.7-12.7 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.2-5.9 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 5.6-9.7 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 6.5-11.7 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.6-6.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 7.1-10.1 HA GLU 81 - HD2 PRO 412 far 0 76 0 - 7.2-15.1 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 8.3-14.1 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 9.2-12.1 HA3 GLY 94 - HD2 PRO 412 far 0 78 0 - 9.2-17.6 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 9.2-14.4 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 10 100 10 - 3.4-6.9 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 6 assignments used, quality = 0.96: HB2 SER 111 + HD3 PRO 112 OK 96 98 98 100 2.9-4.3 3734/1.8=86, 4.9=77, 3.0/3730=71, ~3733=60...(9) HA3 GLY 110 - HD3 PRO 412 far 0 83 0 - 5.1-11.2 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 5.5-8.1 HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 5.8-7.1 HA ARG 108 - HD3 PRO 412 far 0 92 0 - 9.4-16.2 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 9.8-12.1 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 5 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.5-3.2 3734=99, 1.8/3733=74, 3728/1.8=74, 3.0/3732=71...(9) HA3 GLY 110 - HD2 PRO 412 far 10 65 15 - 3.4-12.8 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 5.3-9.3 HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.5-7.2 HA ARG 108 - HD2 PRO 412 far 0 99 0 - 7.8-17.5 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 2.3-2.6 3.8=100 HA SER 111 - HD3 PRO 412 far 5 99 5 - 4.0-7.7 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 2.1-2.9 3.8=100 HA SER 111 - HD2 PRO 412 poor 9 100 28 32 3.0-8.3 3737/3775=11, 3767/2.3=8, 3766/2.3=7, 3767/3770=7 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.92: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.3-4.9 3732/2.3=86, 3730/2.3=85, 5.7=65, 3767/1.8=57...(12) HA SER 111 + HG3 PRO 412 OK 20 90 48 47 2.2-9.1 3.8/3755=17, 4.8/1052=16, 3.8/3772=11, 3767/1.8=10 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 4.3-4.9 3732/2.3=95, 3730/2.3=93, 5.7=62, 3766/1.8=53...(13) HA SER 111 - HG2 PRO 412 poor 18 100 33 55 2.3-8.6 3.8/3757=16, 3732/3770=15, 4.8/485=12, 3766/1.8=12...(7) Violated in 1 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 11 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 2.9-4.1 3733=91, 1.8/3734=79, 3.0/3732=70, ~3728=52...(12) HA PRO 112 - HD2 PRO 412 far 2 100 3 - 3.6-7.6 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 5.6-9.7 HA GLN 91 - HD2 PRO 412 far 0 93 0 - 5.9-15.2 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 7.5-13.4 HA GLN 105 - HD2 PRO 412 far 0 97 0 - 8.2-18.8 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 8.3-13.1 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 8.8-11.7 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 9.4-12.4 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 1 out of 11 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 112 - HD3 PRO 412 far 12 100 13 - 4.0-8.0 HB3 SER 111 - HD3 PRO 112 far 5 97 5 - 4.1-5.0 HA GLN 91 - HD3 PRO 412 far 2 93 3 - 4.2-13.8 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 6.7-12.5 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 6.7-9.9 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 7.4-10.6 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.0-13.2 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 8.5-11.3 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 9.3-11.7 HA GLN 105 - HD3 PRO 412 far 0 97 0 - 9.7-17.6 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 2 out of 2 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 OK 29 100 33 90 3.3-7.7 3757/1.8=19, 3783=19, ~3756=16, 3785/3.0=16...(19) 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 2 assignments used, quality = 0.55: HB2 GLU 113 + HD2 PRO 112 OK 55 65 88 96 4.0-5.5 1268/549=84, 8.0=25, 8.6/3763=20, 8.6/3733=20...(8) HB2 GLU 113 - HD2 PRO 412 far 2 65 3 - 4.5-9.9 Violated in 2 structures by 0.03 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 7 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG3 PRO 112 - HD2 PRO 412 poor 19 100 23 86 3.2-7.2 3755/1.8=19, 1.8/3770=17, 1052/3.6=16, ~3756=15...(16) HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 6.5-15.4 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 7.2-10.6 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 7.6-12.5 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.8-12.3 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 9.2-12.9 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 PRO 112 - HD2 PRO 412 far 2 98 3 - 4.3-7.7 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 5.4-12.3 HB3 GLU 113 - HD2 PRO 112 far 0 85 0 - 5.4-6.3 HB3 GLU 113 - HD2 PRO 412 far 0 85 0 - 5.6-11.0 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.1-6.9 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 9.0-12.9 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.1-11.3 HG LEU 96 - HD2 PRO 412 far 0 71 0 - 9.9-19.2 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): 1 out of 8 assignments used, quality = 0.58: HB3 LEU 89 + HD2 PRO 112 OK 58 100 60 97 2.7-6.3 3754/1.8=58, 3.1/3775=47, ~3753=42, ~3758=37...(8) HB3 LEU 89 - HD2 PRO 412 poor 20 100 20 - 4.1-9.4 HB3 LEU 62 - HD2 PRO 412 far 11 92 13 - 4.9-11.4 HB3 LEU 86 - HD2 PRO 412 far 2 98 3 - 5.3-9.1 HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 5.7-8.9 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 7.3-10.2 HB3 LEU 65 - HD2 PRO 412 far 0 83 0 - 8.3-12.8 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.8-12.0 Violated in 14 structures by 0.54 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.99 A increased from 4.70 A): 2 out of 4 assignments used, quality = 0.72: QD1 LEU 89 + HD2 PRO 112 OK 60 68 88 100 2.4-5.5 3737/3732=72, 3753/1.8=61, 3.1/3774=57, ~3795=31...(13) QD1 LEU 89 + HD2 PRO 412 OK 31 68 53 85 1.8-7.1 ~3776=44, 3753/1.8=29, ~3795=20, ~3758=18...(8) QD2 LEU 93 - HD2 PRO 412 poor 8 99 30 26 4.1-13.4 3278/3.6=26 QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.6-10.1 Violated in 2 structures by 0.05 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.26: QD2 LEU 89 + HG3 PRO 412 OK 26 90 45 64 1.4-7.5 3795/2.3=16, 3793/2.3=12, 3198/3813=12, 6.5/3777=9...(11) QD2 LEU 89 - HG3 PRO 112 poor 17 90 23 85 1.6-4.7 3744/3.8=29, 3795/2.3=24, 3793/2.3=21, ~3753=17...(11) QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 4.8-8.6 QD1 LEU 65 - HG3 PRO 412 far 0 100 0 - 4.9-8.6 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 6.3-10.9 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 7.7-11.9 QD1 LEU 84 - HG3 PRO 412 far 0 93 0 - 8.8-13.0 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 9.4-13.0 Violated in 7 structures by 1.96 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 2 out of 10 assignments used, quality = 0.54: QG1 VAL 88 + HG3 PRO 412 OK 41 100 43 96 1.8-6.1 2.1/3778=53, ~3149=45, ~8232=43, 3743/3.8=22...(11) QG1 VAL 88 + HG3 PRO 112 OK 23 100 28 83 2.3-6.2 3796/2.3=33, 3789/1.8=27, 3794/2.3=27, ~3788=17...(8) QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 4.1-10.8 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 5.4-10.2 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 5.7-8.7 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 5.8-14.3 QD2 LEU 118 - HG3 PRO 412 far 0 98 0 - 6.7-14.6 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.7-10.0 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 7.4-11.4 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 7.9-10.4 Violated in 14 structures by 0.95 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 1 out of 4 assignments used, quality = 0.29: QG2 VAL 88 + HG3 PRO 412 OK 29 99 30 99 2.0-7.5 3149/1.8=91, 2.1/3777=55, 4.1/3813=23, 8231=20...(8) QG2 VAL 88 - HG3 PRO 112 poor 20 99 20 - 2.3-6.9 QG1 VAL 119 - HG3 PRO 412 far 0 68 0 - 7.5-13.8 QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 9.0-10.8 Violated in 20 structures by 2.74 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 412 far 5 63 8 - 3.6-9.2 HG LEU 62 + HG3 PRO 112 far 3 63 5 - 3.9-8.3 HB3 LEU 86 + HG3 PRO 412 far 0 65 0 - 4.7-9.3 HB3 LEU 93 + HG3 PRO 412 far 0 100 0 - 5.1-14.3 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 6.1-10.8 HB3 LEU 65 + HG3 PRO 412 far 0 90 0 - 6.2-10.8 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 6.5-10.0 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 8.7-12.0 Violated in 19 structures by 1.41 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 112 + HG3 PRO 412 OK 24 100 30 79 1.6-6.9 3756/2.3=15, 3755=15, 3782/1.8=14, 3.6/1052=12...(17) HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.2-5.8 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 4.4-9.8 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 4.9-13.7 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.1-8.4 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 5.8-8.7 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 6.2-12.3 HA GLU 81 - HG3 PRO 412 far 0 76 0 - 6.7-13.8 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 7.6-11.0 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 8.5-14.6 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.6-9.1 HA3 GLY 94 - HG3 PRO 412 far 0 78 0 - 8.8-16.5 HA VAL 104 - HG3 PRO 412 far 0 95 0 - 9.2-19.2 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 2.3-2.7 2.3=100 HD2 PRO 112 - HG3 PRO 412 far 17 100 18 - 3.2-7.2 HA GLN 64 - HG3 PRO 412 far 0 93 0 - 7.7-16.1 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 112 + HG2 PRO 412 OK 28 100 33 87 1.6-6.4 3757=18, 3756/2.3=18, 3755/1.8=16, 1.8/3770=15...(20) HA GLU 113 - HG2 PRO 112 far 2 96 3 - 4.1-6.4 HA LEU 62 - HG2 PRO 412 far 0 60 0 - 4.7-9.9 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 5.1-7.8 HA2 GLY 110 - HG2 PRO 412 far 0 98 0 - 5.6-12.9 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 6.3-8.4 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 6.5-11.5 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 6.8-9.6 HA GLU 81 - HG2 PRO 412 far 0 76 0 - 7.1-13.4 HA3 GLY 94 - HG2 PRO 412 far 0 78 0 - 8.6-15.8 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.6-9.3 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 9.1-13.3 HA VAL 104 - HG2 PRO 412 far 0 95 0 - 9.5-18.9 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 2 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 OK 23 100 28 85 3.3-7.7 1.8/3782=16, 3770=16, 3.0/3785=13, ~3756=12...(19) HA GLN 64 - HG2 PRO 412 far 0 93 0 - 8.5-15.8 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 13 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 412 far 6 81 8 - 2.6-9.8 HB2 PRO 112 - HG2 PRO 412 far 5 100 5 - 2.7-7.6 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 4.2-12.1 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.2-8.2 QB GLU 85 - HG2 PRO 112 far 0 81 0 - 5.2-8.8 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 5.7-12.2 HG2 PRO 109 - HG2 PRO 412 far 0 100 0 - 5.7-14.2 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 6.9-9.2 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.0-10.6 HB2 LEU 118 - HG2 PRO 412 far 0 85 0 - 8.3-16.6 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 9.4-14.5 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 2 out of 9 assignments used, quality = 0.99: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-3.0 2.3=100 HB3 PRO 112 + HG2 PRO 412 OK 24 98 28 87 2.1-6.1 1041/2.3=13, 3756/2.3=13, 2.3/1049=11, 3.0/3782=10...(28) HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 4.8-7.2 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 5.0-13.1 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 7.4-9.1 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 7.4-11.0 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.6-8.9 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 7.7-9.6 HG LEU 96 - HG2 PRO 412 far 0 71 0 - 9.4-18.4 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 HG3 PRO 112 - HG2 PRO 412 far 12 100 13 - 2.9-7.4 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 3.9-13.2 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 4.8-9.5 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 6.4-11.1 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 7.2-10.5 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.7-13.1 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 7.9-11.0 HG LEU 84 - HG2 PRO 412 far 0 99 0 - 9.3-13.2 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 9.8-13.2 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): 2 out of 8 assignments used, quality = 0.77: HB3 LEU 89 + HG2 PRO 112 OK 59 71 85 99 2.0-5.8 ~3753=38, ~3758=34, ~3795=34, 3.9/3811=34...(12) HB3 LEU 89 + HG2 PRO 412 OK 43 71 63 96 2.7-7.9 6.4/3149=52, ~3776=45, 3.9/3811=27, ~3758=26...(12) HB3 LEU 93 - HG2 PRO 412 far 14 97 15 - 5.3-13.6 HB3 LEU 86 - HG2 PRO 412 far 12 83 15 - 3.9-7.6 HB3 LEU 86 - HG2 PRO 112 far 2 83 3 - 5.5-11.2 HB3 LEU 65 - HG2 PRO 412 far 0 98 0 - 5.9-10.1 HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 7.2-10.2 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 7.9-11.9 Violated in 1 structures by 0.01 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.66: QG2 VAL 88 + HG2 PRO 112 OK 47 99 53 92 3.3-5.6 2.1/3789=51, ~3796=38, ~3794=34, ~3777=27...(6) QG2 VAL 88 + HG2 PRO 412 OK 35 99 35 100 2.0-6.9 8232=99, 3778/1.8=94, ~3777=49, 2.1/3789=30...(9) QG1 VAL 119 - HG2 PRO 412 far 0 68 0 - 7.7-13.7 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.2-11.4 Violated in 6 structures by 0.07 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.80 A increased from 4.27 A): 2 out of 10 assignments used, quality = 0.90: QG1 VAL 88 + HG2 PRO 112 OK 82 100 85 96 1.8-5.5 3796/2.3=53, 3794/2.3=47, 2.1/3788=41, 3777/1.8=35...(9) QG1 VAL 88 + HG2 PRO 412 OK 47 100 48 100 1.8-5.9 2.1/3149=97, ~3778=63, 3777/1.8=63, 3743/3.8=37...(13) QD1 LEU 93 - HG2 PRO 412 far 8 60 13 - 4.6-10.4 QD2 LEU 86 - HG2 PRO 412 far 5 90 5 - 4.8-8.1 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 5.2-10.4 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.4-10.3 QD1 LEU 118 - HG2 PRO 412 far 0 68 0 - 6.4-14.3 QD2 LEU 118 - HG2 PRO 412 far 0 98 0 - 7.2-14.8 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.2-11.2 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.3-11.8 Violated in 2 structures by 0.04 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: QD2 LEU 93 + HG2 PRO 412 far 6 60 10 - 4.3-12.6 QD1 LEU 65 + HG2 PRO 412 far 5 92 5 - 4.6-8.3 QD1 LEU 65 + HG2 PRO 112 far 0 92 0 - 5.0-7.8 QD1 LEU 87 + HG2 PRO 412 far 0 60 0 - 5.9-9.7 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 6.4-10.5 QD1 LEU 87 + HG2 PRO 112 far 0 60 0 - 8.0-10.7 QD1 LEU 84 + HG2 PRO 412 far 0 60 0 - 8.6-12.1 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 9.4-11.6 Violated in 16 structures by 0.80 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.72 A increased from 4.19 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + HB3 PRO 112 OK 79 96 83 100 2.3-4.9 3748/2.3=49, 3792/1.8=49, 2.1/3751=46, 3745/2.3=42...(25) QD1 LEU 62 + HB3 PRO 412 OK 67 96 70 100 2.3-5.2 ~8264=66, ~8268=58, 2.1/3751=38, 3792/1.8=38...(28) Violated in 0 structures by 0.00 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 = 0.87: QD1 LEU 62 + HB2 PRO 112 OK 72 85 85 100 1.5-3.9 2.1/3752=48, 3748/2.3=42, 3745/2.3=35, 3791/1.8=35...(25) QD1 LEU 62 + HB2 PRO 412 OK 55 85 65 99 2.0-5.2 ~8266=53, ~8268=48, 2.1/3752=32, 3791/1.8=29...(28) Violated in 3 structures by 0.04 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.59 A increased from 4.08 A): 2 out of 10 assignments used, quality = 0.94: QD2 LEU 89 + HB2 PRO 112 OK 87 90 98 99 2.2-4.6 3744/2.3=71, 3795/1.8=50, 3776/2.3=37, ~3753=29...(15) QD2 LEU 89 + HB2 PRO 412 OK 50 90 60 93 2.2-6.3 3776/2.3=56, 3795/1.8=32, 3744/2.3=16, 3744/484=15...(13) QD1 LEU 65 - HB2 PRO 412 poor 10 100 28 37 3.5-7.0 2361/3752=14, 2361/2266=10, 8289/152=9, 2395/152=7 QD1 LEU 65 - HB2 PRO 112 far 10 100 10 - 3.8-7.2 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 5.7-9.1 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 7.4-11.1 QD1 LEU 87 - HB3 PRO 38 far 0 76 0 - 8.9-13.5 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 9.1-11.4 QD2 LEU 45 - HB2 PRO 112 far 0 73 0 - 9.4-16.1 QD1 LEU 84 - HB2 PRO 412 far 0 93 0 - 9.8-13.3 Violated in 1 structures by 0.01 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 4.70 A increased from 3.96 A): 2 out of 15 assignments used, quality = 0.93: QG1 VAL 88 + HB2 PRO 112 OK 85 100 88 98 2.2-4.9 3796/1.8=56, 3789/2.3=45, 2270/8265=34, 3777/2.3=33...(13) QG1 VAL 88 + HB2 PRO 412 OK 52 100 53 100 1.2-5.3 ~3149=63, ~8232=61, 3777/2.3=59, ~3778=55...(17) QD1 LEU 93 - HB2 PRO 412 far 9 60 15 - 3.8-9.3 QD1 LEU 93 - HB2 PRO 112 far 3 60 5 - 4.6-9.3 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 5.7-13.1 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 6.3-10.2 QD2 LEU 118 - HB2 PRO 412 far 0 98 0 - 6.8-13.7 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 6.9-10.7 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 7.9-10.1 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 7.9-16.0 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.4-10.5 QD2 LEU 86 - HB3 PRO 38 far 0 73 0 - 8.4-14.7 QG2 VAL 77 - HB3 PRO 38 far 0 66 0 - 8.4-15.6 QD1 ILE 100 - HB2 PRO 412 far 0 68 0 - 9.4-13.9 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 9.9-13.3 Violated in 5 structures by 0.07 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 7 assignments used, quality = 0.95: QD2 LEU 89 + HB3 PRO 112 OK 89 90 100 98 1.6-3.3 3744/2.3=66, 3793/1.8=41, 3776/2.3=35, ~3753=25...(13) QD2 LEU 89 + HB3 PRO 412 OK 57 90 70 89 2.5-5.6 3776/2.3=53, 3793/1.8=24, 3744/2.3=15, ~3741=13...(13) QD1 LEU 65 - HB3 PRO 412 poor 5 100 23 23 3.5-7.5 2361/3751=13, 2361/2265=7, 3793/1.8=5 QD1 LEU 65 - HB3 PRO 112 far 5 100 5 - 3.6-6.4 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 7.1-10.6 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 8.3-10.6 QD2 LEU 45 - HB3 PRO 412 far 0 73 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 4.17 A increased from 3.92 A): 2 out of 12 assignments used, quality = 0.95: QG1 VAL 88 + HB3 PRO 112 OK 88 100 95 93 1.7-4.4 3794/1.8=39, 3789/2.3=35, 3777/2.3=29, 2270/8267=26...(13) QG1 VAL 88 + HB3 PRO 412 OK 54 100 55 99 1.0-5.9 3777/2.3=51, ~3149=50, ~8232=49, ~3778=43...(17) QD1 LEU 93 - HB3 PRO 412 far 6 60 10 - 3.7-8.5 QD1 LEU 93 - HB3 PRO 112 far 6 60 10 - 3.7-8.6 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 5.8-10.0 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.0-9.5 QD1 LEU 118 - HB3 PRO 412 far 0 68 0 - 7.1-12.5 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.4-10.5 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 7.8-10.2 QD2 LEU 118 - HB3 PRO 412 far 0 98 0 - 8.2-13.3 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 8.3-15.5 QD1 ILE 100 - HB3 PRO 412 far 0 68 0 - 10.0-14.0 Violated in 2 structures by 0.01 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 2.3-2.7 2.3=100 HG3 PRO 112 - HB2 PRO 412 far 2 100 3 - 1.7-6.9 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 3.9-12.1 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 4.5-10.3 HG LEU 86 - HB2 PRO 412 far 0 81 0 - 6.3-11.8 HG LEU 86 - HB3 PRO 38 far 0 64 0 - 8.7-17.7 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 8.8-12.0 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.4-13.1 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 9.5-12.8 HG LEU 84 - HB2 PRO 412 far 0 99 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 2 out of 15 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 112 + HB2 PRO 412 OK 20 100 25 82 2.0-4.9 1041=16, 2.3/484=12, 8266/8210=10, 1042/2.3=9...(27) HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 3.7-10.7 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.1-6.4 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 5.3-12.2 QB ALA 61 - HB2 PRO 412 far 0 83 0 - 5.6-9.6 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 5.8-8.3 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 5.9-8.5 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.0-10.3 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 6.9-8.8 HG LEU 118 - HB2 PRO 412 far 0 81 0 - 7.0-15.5 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.8-8.8 HB3 GLU 81 - HB2 PRO 412 far 0 68 0 - 7.8-15.5 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.9-11.6 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 9.1-15.5 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 2 100 3 - 4.3-7.7 HA GLN 64 - HB3 PRO 412 far 0 93 0 - 8.7-13.9 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 2 out of 12 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 112 + HB3 PRO 412 OK 31 100 33 95 3.0-7.4 3756=26, 3757/2.3=17, 3755/2.3=17, 2.3/3785=16...(25) HA LEU 62 - HB3 PRO 412 poor 14 60 23 - 3.6-8.0 HA LEU 62 - HB3 PRO 112 far 3 60 5 - 4.1-6.5 HA GLU 113 - HB3 PRO 112 far 2 96 3 - 4.3-5.8 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 5.6-7.4 HA3 GLY 94 - HB3 PRO 412 far 0 78 0 - 6.2-13.8 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 7.3-9.6 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 7.4-11.7 HA2 GLY 110 - HB3 PRO 412 far 0 98 0 - 7.9-11.8 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.5-9.6 HA GLU 81 - HB3 PRO 412 far 0 76 0 - 9.2-15.3 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 14 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 37 96 40 98 3.8-4.8 4.9=52, 3836/8264=39, ~3814=29, ~549=27...(13) HD3 PRO 112 - HB2 PRO 412 poor 20 100 20 - 3.1-6.5 HA LEU 62 - HB2 PRO 412 poor 17 60 28 - 2.6-8.4 HA LEU 62 - HB2 PRO 112 far 3 60 5 - 3.2-6.6 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 5.2-7.4 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 6.2-11.5 HA3 GLY 94 - HB2 PRO 412 far 0 78 0 - 6.9-14.4 HA2 GLY 110 - HB2 PRO 412 far 0 98 0 - 7.0-13.0 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 7.8-9.9 HA VAL 104 - HB2 PRO 412 far 0 95 0 - 8.4-17.5 HA GLU 81 - HB2 PRO 412 far 0 76 0 - 8.5-14.8 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 8.9-10.1 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 4 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 5 100 5 - 4.1-7.3 HA GLN 64 - HB2 PRO 412 far 0 93 0 - 7.7-14.8 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.91: H GLU 114 + HA PRO 112 OK 91 96 95 100 3.4-5.4 535/3.5=85, 534/3804=68, 572/4.8=49, 563/5.9=45...(11) H GLU 114 - HA PRO 412 far 2 96 3 - 4.8-7.9 H LEU 118 - HA PRO 112 far 0 90 0 - 7.2-9.1 H ALA 61 - HA PRO 412 far 0 63 0 - 8.4-12.5 H ALA 61 - HA PRO 112 far 0 63 0 - 8.5-11.1 H LEU 118 - HA PRO 412 far 0 90 0 - 9.2-11.7 Violated in 1 structures by 0.01 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.87 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.88: H ALA 115 + HA PRO 112 OK 88 98 93 98 3.2-4.9 534/3803=56, 543/3.5=50, 2.9/3742=47, 566/5.9=38...(9) H ALA 115 - HA PRO 412 far 0 98 0 - 5.3-9.2 H VAL 104 - HA PRO 412 far 0 97 0 - 9.8-16.5 Violated in 1 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 5.33 A increased from 4.49 A): 2 out of 4 assignments used, quality = 0.79: H ALA 116 + HA PRO 112 OK 73 81 93 98 3.8-5.7 565/3804=61, 544/3.5=53, 3.6/3742=48, 3824/5.3=38...(13) H LEU 89 + HA PRO 412 OK 22 85 30 88 3.9-8.5 4.1/3743=42, 3813/3.8=35, 3.9/3741=27, 3811/3.8=19...(12) H LEU 89 - HA PRO 112 far 15 85 18 - 4.4-6.8 H ALA 116 - HA PRO 412 far 2 81 3 - 5.4-7.8 Violated in 1 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 2 out of 7 assignments used, quality = 0.78: H GLU 114 + HB2 PRO 112 OK 70 99 70 100 4.3-5.9 535/3.7=92, 3803/2.3=60, 6.8=54, 3828/6.2=51...(8) H ALA 43 + HB3 PRO 38 OK 27 59 53 87 3.3-5.6 ~1517=59, ~1526=57, 740/8.5=20, 695/8.7=10 H GLU 114 - HB2 PRO 412 poor 12 99 30 39 4.0-10.2 3803/484=14, 6.8/1041=10, 536/3810=9, 3817/7.1=6...(6) HE21 GLN 71 - HB3 PRO 38 far 1 48 3 - 5.4-10.8 HE21 GLN 71 - HB3 PRO 338 far 0 48 0 - 7.5-14.7 H LEU 118 - HB2 PRO 412 far 0 100 0 - 7.9-14.0 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.8-10.6 Violated in 1 structures by 0.00 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.71 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.4-4.7 3.7=100 H VAL 88 - HB3 PRO 412 far 9 89 10 - 3.8-8.2 H GLU 113 - HB3 PRO 412 far 0 93 0 - 4.8-7.8 H VAL 88 - HB3 PRO 112 far 0 89 0 - 5.3-7.6 H GLY 110 - HB3 PRO 412 far 0 73 0 - 6.6-11.0 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.5-8.5 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 2.9-3.6 3.5=100 H GLU 113 - HA PRO 412 poor 19 93 20 - 2.9-7.7 H GLY 110 - HA PRO 112 far 0 73 0 - 6.0-6.8 H VAL 88 - HA PRO 412 far 0 89 0 - 6.4-10.4 H GLY 110 - HA PRO 412 far 0 73 0 - 6.8-10.0 H VAL 88 - HA PRO 112 far 0 89 0 - 7.3-9.7 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 2.1-4.3 3.7=100 H GLU 113 - HB2 PRO 412 poor 13 93 25 57 4.1-8.4 3.5/484=20, 3.7/1041=15, 1275/2266=11, 1274/3792=9...(8) H VAL 88 - HB2 PRO 412 far 9 89 10 - 4.5-8.2 H GLY 110 - HB2 PRO 412 far 0 73 0 - 5.1-12.0 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.1-8.8 H GLY 110 - HB2 PRO 112 far 0 73 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 5.50 A increased from 4.67 A): 2 out of 6 assignments used, quality = 0.92: H LEU 89 + HG2 PRO 112 OK 78 100 88 89 2.8-5.6 3813/1.8=43, 4.1/3789=43, 4.1/3788=38, 3.9/3787=36...(6) H LEU 89 + HG2 PRO 412 OK 63 100 65 97 2.6-5.8 4.1/3149=84, 3813/1.8=48, 3.9/3787=26, 4.1/3789=25...(8) H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.6-8.6 H ALA 116 - HG2 PRO 412 far 0 100 0 - 6.6-11.4 H GLN 59 - HG2 PRO 412 far 0 85 0 - 8.8-13.7 H GLN 59 - HG2 PRO 112 far 0 85 0 - 9.7-12.7 Violated in 1 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 5.00 A increased from 4.71 A): 2 out of 6 assignments used, quality = 0.91: H GLU 113 + HG2 PRO 112 OK 88 93 95 100 1.7-5.0 5.0=100 H VAL 88 + HG2 PRO 412 OK 23 89 30 87 3.4-7.4 4.0/3149=77, 4.0/3789=22, 365/3811=21, 7.5/3787=10 H GLU 113 - HG2 PRO 412 poor 13 93 23 63 3.9-9.2 3.5/485=16, 3.7/3785=16, 549/3770=14, 3816/3757=13...(8) H GLY 110 - HG2 PRO 412 far 7 73 10 - 4.4-12.7 H VAL 88 - HG2 PRO 112 far 0 89 0 - 5.3-8.0 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.2-9.0 Violated in 3 structures by 0.01 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.53: H LEU 89 + HG3 PRO 412 OK 33 97 38 91 3.1-6.9 4.1/3778=57, 4.1/3777=42, 3198/3776=38, 3811/1.8=25...(6) H LEU 89 + HG3 PRO 112 OK 30 97 40 76 2.2-7.0 3811/1.8=31, 2314/8268=29, 3198/3776=25, 4.1/3777=23 H ALA 116 - HG3 PRO 412 far 0 96 0 - 6.0-11.5 H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.6-8.5 H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.5-13.5 H GLN 59 - HG3 PRO 112 far 0 63 0 - 9.7-12.1 Violated in 13 structures by 0.82 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.86: H GLU 113 + HG3 PRO 112 OK 86 93 93 100 1.7-4.1 549/2.3=84, 5.0=82, 3816/2.3=64, 3812/1.8=50...(17) H VAL 88 - HG3 PRO 412 far 13 89 15 - 3.8-8.4 H GLY 110 - HG3 PRO 412 far 9 73 13 - 3.8-13.1 H GLU 113 - HG3 PRO 412 far 5 93 5 - 4.1-9.0 H VAL 88 - HG3 PRO 112 far 2 89 3 - 4.7-9.5 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.7-3.7 549=92, 3814/2.3=79, 3816/1.8=76, 550/3734=63...(13) H GLY 110 - HD2 PRO 412 far 13 73 18 - 4.2-12.5 H GLU 113 - HD2 PRO 412 far 0 93 0 - 5.1-8.7 H VAL 88 - HD2 PRO 412 far 0 89 0 - 5.8-9.9 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.4-7.0 H VAL 88 - HD2 PRO 112 far 0 89 0 - 7.2-10.0 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 3.9-4.4 549/1.8=93, 3814/2.3=82, 5.6=75, 550/3762=60...(13) H GLU 113 - HD3 PRO 412 far 2 93 3 - 4.6-7.7 H VAL 88 - HD3 PRO 412 far 0 89 0 - 5.5-9.4 H GLY 110 - HD3 PRO 412 far 0 73 0 - 5.9-11.0 H VAL 88 - HD3 PRO 112 far 0 89 0 - 5.9-8.4 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.1-7.1 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 5.43 A increased from 4.34 A): 2 out of 7 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 91 93 98 100 4.3-5.2 4.9=100 H GLU 114 + HG2 GLU 413 OK 21 93 43 54 1.9-13.0 5.7/3840=47, 3819/1.8=9, 3807/7.1=3 H LEU 118 - HG2 GLU 413 far 0 97 0 - 5.8-15.9 H LEU 118 - HG2 GLU 113 far 0 97 0 - 7.4-10.6 H GLU 85 - HG2 GLU 413 far 0 60 0 - 7.6-13.8 HE21 GLN 71 - HG2 GLU 413 far 0 83 0 - 9.9-20.8 H GLN 82 - HG2 GLU 413 far 0 99 0 - 9.9-17.3 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 = 0.91: H GLU 113 + HG2 GLU 113 OK 91 93 98 100 2.2-4.1 1266=86, 1268/3.0=72, 2.9/1429=68, 1267/1.8=66...(20) H GLY 110 - HG2 GLU 413 poor 19 73 40 64 1.8-16.5 1253/1.8=47, 1255/3.0=15, 1692/3840=12, 3829/3.0=9 H GLU 113 - HG2 GLU 413 far 5 93 5 - 3.4-11.6 H VAL 88 - HG2 GLU 413 far 0 89 0 - 5.1-10.3 H GLY 110 - HG2 GLU 113 far 0 73 0 - 8.7-11.2 H VAL 88 - HG2 GLU 113 far 0 89 0 - 9.1-11.9 Violated in 2 structures by 0.01 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.50 A increased from 4.40 A): 1 out of 7 assignments used, quality = 0.91: H GLU 114 + HG3 GLU 113 OK 91 93 98 100 3.0-5.6 4.9=100 H GLU 114 - HG3 GLU 413 poor 12 93 30 42 3.1-14.0 539/1253=28, 3817/1.8=16, 3807/7.1=4 H LEU 118 - HG3 GLU 413 far 0 97 0 - 6.4-16.5 H GLU 85 - HG3 GLU 413 far 0 60 0 - 6.7-14.1 H LEU 118 - HG3 GLU 113 far 0 97 0 - 7.3-10.7 H GLN 82 - HG3 GLU 413 far 0 99 0 - 9.5-17.5 HE21 GLN 71 - HG3 GLU 413 far 0 83 0 - 9.6-21.8 Violated in 2 structures by 0.01 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.91: H GLU 113 + HG3 GLU 113 OK 87 100 88 100 1.7-4.3 1267=89, 1266/1.8=79, 1268/3.0=78, 2.9/491=71...(19) H GLY 110 + HG3 GLU 413 OK 30 92 43 77 1.1-16.3 1253=60, 1255/3.0=19, 3818/1.8=13, 3829/3.0=9 H GLU 113 - HG3 GLU 413 far 5 100 5 - 3.1-12.4 H VAL 88 - HG3 GLU 413 far 0 68 0 - 4.6-11.1 H GLY 110 - HG3 GLU 113 far 0 92 0 - 7.1-11.4 H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.5-12.9 Violated in 2 structures by 0.01 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 10 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.7-2.9 2.9=100 H VAL 88 - HA ARG 66 far 7 46 15 - 3.3-6.0 H GLY 110 - HA GLU 413 far 4 73 5 - 2.7-14.6 H VAL 88 - HA ARG 366 far 3 46 8 - 3.1-6.0 H GLU 113 - HA GLU 413 far 0 93 0 - 4.7-10.1 H VAL 88 - HA GLU 413 far 0 89 0 - 6.6-12.3 H GLU 113 - HA ARG 366 far 0 49 0 - 7.6-15.4 H GLY 110 - HA GLU 113 far 0 73 0 - 8.2-9.4 H GLU 113 - HA ARG 66 far 0 49 0 - 9.2-13.2 H VAL 88 - HA GLU 113 far 0 89 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 1 out of 8 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.1-3.6 3.6=100 H GLU 114 - HA GLU 413 far 2 99 3 - 3.9-11.4 H LEU 118 - HA GLU 413 far 0 100 0 - 5.5-14.0 H LEU 118 - HA GLU 113 far 0 100 0 - 5.7-7.6 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 6.0-7.8 H GLN 82 - HA ARG 66 far 0 49 0 - 8.2-12.2 HE21 GLN 71 - HA ARG 366 far 0 29 0 - 9.0-12.3 H ALA 43 - HA ARG 66 far 0 37 0 - 9.1-12.8 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 2.4-3.5 3.6=100 QE PHE 47 - HA ARG 66 poor 17 34 63 79 1.9-6.3 315/6.1=20, 91/8158=17, 93/5.4=16, 318/6.3=15...(13) QE PHE 47 - HA ARG 366 poor 16 34 48 - 3.4-4.8 HZ2 TRP 72 - HA ARG 366 poor 13 28 45 - 3.1-4.9 HH2 TRP 72 - HA ARG 366 far 10 57 18 - 4.0-6.3 HH2 TRP 72 - HA ARG 66 far 6 57 10 - 3.7-5.7 H GLU 67 - HA ARG 366 far 6 56 10 - 3.7-8.3 HZ2 TRP 72 - HA ARG 66 far 0 28 0 - 4.7-6.8 H GLU 67 - HA GLU 413 far 0 99 0 - 7.3-16.3 QE PHE 47 - HA GLU 413 far 0 71 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.86 A increased from 4.09 A): 2 out of 8 assignments used, quality = 0.79: H ALA 116 + HA GLU 113 OK 72 81 90 100 3.4-5.0 2.9/3842=80, 544/2.9=48, 533/575=46, ~1663=34...(14) H LEU 68 + HA ARG 66 OK 26 49 53 100 3.7-5.5 217/3.6=77, 959/8158=54, 973/5.3=53, 6.5=43...(10) H ALA 116 - HA GLU 413 far 12 81 15 - 3.2-10.9 H LEU 89 - HA ARG 66 far 3 43 8 - 4.4-8.0 H LEU 89 - HA ARG 366 far 0 43 0 - 5.3-7.9 H LEU 68 - HA ARG 366 far 0 49 0 - 5.3-9.7 H LEU 89 - HA GLU 413 far 0 85 0 - 5.4-9.1 H LEU 89 - HA GLU 113 far 0 85 0 - 7.9-10.6 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.4-2.9 3.0=100 H ARG 66 - HA ARG 366 far 1 54 3 - 3.5-7.3 H ARG 66 - HA GLU 413 far 0 98 0 - 5.5-13.5 H ARG 66 - HA GLU 113 far 0 98 0 - 8.0-13.7 H GLU 81 - HA ARG 66 far 0 37 0 - 8.2-11.7 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 18 assignments used, quality = 0.87: H GLU 114 + HB3 GLU 113 OK 76 76 100 100 2.4-4.5 4.2=100 H GLN 82 + HB3 GLU 81 OK 47 47 100 100 3.1-4.3 4.6=92, 1058/2.9=76, 335/4.0=66, 2911/2.9=52...(9) H GLU 85 - HB3 GLU 81 poor 13 33 40 - 3.0-6.3 H GLN 82 - HB2 ARG 74 far 4 75 5 - 4.3-7.0 H GLU 114 - HB3 GLU 413 far 2 76 3 - 4.0-13.3 H GLU 85 - HB2 ARG 74 far 0 56 0 - 5.1-6.8 H GLU 85 - HB3 GLU 381 far 0 33 0 - 5.5-11.4 H GLN 82 - HB3 GLU 381 far 0 47 0 - 5.6-14.1 H LEU 118 - HB3 GLU 413 far 0 85 0 - 5.6-16.1 H LEU 118 - HB3 GLU 113 far 0 85 0 - 5.8-9.2 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 7.0-10.1 HE21 GLN 71 - HB3 GLU 81 far 0 43 0 - 7.4-15.3 H GLU 85 - HB2 ARG 374 far 0 56 0 - 8.7-12.9 H GLU 85 - HB3 GLU 413 far 0 83 0 - 8.9-16.2 H GLU 114 - HB3 GLU 381 far 0 30 0 - 9.1-19.3 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.6-12.7 H ALA 42 - HB2 ARG 74 far 0 50 0 - 9.7-14.1 HE21 GLN 71 - HB2 ARG 374 far 0 69 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 4.00 A increased from 3.77 A): 2 out of 10 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.1-3.9 4.0=99, 1268/1.8=93, 1266/3.0=58, 1267/3.0=54...(23) H GLY 110 + HB3 GLU 413 OK 32 92 48 73 1.8-16.6 1253/3.0=45, 1255=30, 3829/1.8=11, 3818/3.0=9...(6) H GLU 113 - HB3 GLU 413 far 0 100 0 - 5.8-11.5 H VAL 88 - HB3 GLU 81 far 0 26 0 - 7.1-11.7 H GLU 113 - HB3 GLU 381 far 0 46 0 - 7.2-17.6 H VAL 88 - HB3 GLU 413 far 0 68 0 - 7.3-12.9 H VAL 88 - HB3 GLU 381 far 0 26 0 - 7.8-12.9 H VAL 88 - HB2 ARG 74 far 0 44 0 - 8.2-10.8 H GLY 110 - HB3 GLU 113 far 0 92 0 - 8.4-10.2 H GLU 113 - HB3 GLU 81 far 0 46 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.90 A increased from 3.67 A): 1 out of 13 assignments used, quality = 0.91: H GLU 114 + HB2 GLU 113 OK 91 93 100 98 1.8-3.9 4.2=78, 535/4.0=49, 4.9/3851=41, 1277/6.1=24...(12) H GLN 82 - HB2 GLU 81 poor 18 65 28 - 2.7-4.3 H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.1-7.4 H GLU 114 - HB2 GLU 413 far 0 93 0 - 4.6-12.6 H GLU 85 - HB2 GLU 381 far 0 33 0 - 5.4-11.1 H GLN 82 - HB2 GLU 381 far 0 65 0 - 5.8-13.4 HE21 GLN 71 - HB2 GLU 81 far 0 49 0 - 6.3-14.4 H LEU 118 - HB2 GLU 113 far 0 97 0 - 7.0-9.0 H LEU 118 - HB2 GLU 413 far 0 97 0 - 7.2-15.8 H GLU 85 - HB2 GLU 413 far 0 60 0 - 7.9-16.0 H GLN 82 - HB2 GLU 413 far 0 99 0 - 9.6-19.5 H GLU 114 - HB2 GLU 381 far 0 57 0 - 9.7-20.1 H LEU 118 - QB GLU 399 far 0 54 0 - 9.8-19.1 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 9 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-3.1 4.0=83, 3827/1.8=49, 1266/3.0=49, 1267/3.0=45...(22) H GLY 110 - HB2 GLU 413 poor 15 73 43 48 1.8-15.9 1253/3.0=32, 1255/1.8=17, 3818/3.0=9 H GLU 113 - HB2 GLU 413 far 0 93 0 - 5.4-10.9 H VAL 88 - HB2 GLU 413 far 0 89 0 - 6.7-12.9 H GLY 110 - HB2 GLU 113 far 0 73 0 - 7.4-9.3 H GLU 113 - HB2 GLU 381 far 0 57 0 - 7.7-18.4 H VAL 88 - HB2 GLU 381 far 0 53 0 - 8.2-13.9 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.2-12.7 H VAL 88 - HB2 GLU 113 far 0 89 0 - 8.9-13.9 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 9 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 3.6-3.8 4.0=96, 1050/1.8=82, 1051/2.9=59, 1052/2.9=58...(11) H GLU 81 - HB2 ARG 74 far 0 64 0 - 4.4-6.4 H ARG 66 - HB3 GLU 413 far 0 89 0 - 5.6-15.2 H ARG 66 - HB3 GLU 81 far 0 37 0 - 6.5-13.5 H GLU 81 - HB3 GLU 381 far 0 39 0 - 7.6-14.3 H ARG 66 - HB2 ARG 74 far 0 61 0 - 8.3-11.6 H ARG 66 - HB3 GLU 113 far 0 89 0 - 9.2-15.3 H GLU 81 - HB3 GLU 413 far 0 92 0 - 9.5-19.9 H GLU 81 - HB2 ARG 374 far 0 64 0 - 9.7-13.6 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 6 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.4-3.2 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=48...(10) H ARG 66 - HB2 GLU 413 far 0 98 0 - 5.4-15.6 H ARG 66 - HB2 GLU 81 far 0 63 0 - 6.9-12.8 H ARG 66 - HB2 GLU 113 far 0 98 0 - 8.1-15.8 H GLU 81 - HB2 GLU 381 far 0 43 0 - 8.1-15.2 H GLU 81 - HB2 GLU 413 far 0 76 0 - 8.8-20.1 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 5.50 A increased from 4.95 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + HG2 GLU 113 OK 86 99 88 100 1.9-5.3 3835/1.8=93, 3837/1429=45, 2.1/3833=44, 8301/3838=39...(12) QD1 LEU 62 + HG2 GLU 413 OK 46 99 48 99 3.7-7.6 ~3834=69, 5.9/3841=49, 2.1/3833=35, 8310/8.2=28...(15) Violated in 3 structures by 0.05 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 = 0.73: QD2 LEU 62 + HG2 GLU 113 OK 53 100 55 97 3.1-6.8 ~3835=75, 2.1/3832=51, 1275/1266=26, 3752/7.0=25...(9) QD2 LEU 62 + HG2 GLU 413 OK 42 100 43 100 2.7-7.1 3834/1.8=88, 8156/3.7=81, 5.9/3841=49, 1275/1266=36...(14) Violated in 7 structures by 0.13 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.22: QD2 LEU 62 + HG3 GLU 413 OK 22 95 25 95 3.3-8.1 8156/491=71, 1275/1267=32, 3833/1.8=28, 1678/8.1=21...(11) QD2 LEU 62 - HG3 GLU 113 far 14 95 15 - 2.7-7.0 QD1 LEU 73 - HG3 GLU 413 far 0 87 0 - 9.8-16.0 Violated in 19 structures by 2.48 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.25: QD1 LEU 62 + HG3 GLU 113 OK 25 89 33 86 2.8-6.7 3832/1.8=34, 3837/491=31, ~3833=23, 1274/1267=23...(9) QD1 LEU 62 - HG3 GLU 413 far 9 89 10 - 4.1-8.2 Violated in 19 structures by 1.17 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 1 out of 8 assignments used, quality = 0.28: QD2 LEU 62 + HA GLU 413 OK 28 100 30 95 1.2-6.9 3834/3.7=42, 1275/3.0=30, 2.1/3837=21, 1678/7.3=18...(19) QD2 LEU 62 - HA GLU 113 far 17 100 18 - 2.9-6.2 HB3 ARG 44 - HA ARG 66 far 1 57 3 - 4.2-8.2 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 4.9-7.5 QD2 LEU 62 - HA ARG 366 far 0 57 0 - 5.9-8.1 QD1 LEU 73 - HA ARG 366 far 0 54 0 - 5.9-8.4 QD1 LEU 73 - HA ARG 66 far 0 54 0 - 6.2-9.1 HB3 ARG 44 - HA ARG 366 far 0 57 0 - 6.4-11.7 Violated in 20 structures by 2.40 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 = 0.96: QD1 LEU 62 + HA GLU 113 OK 91 99 93 100 1.7-4.7 3835/491=63, 8310/567=61, 8301/3842=45, 1274/2.9=36...(17) QD1 LEU 62 + HA GLU 413 OK 52 99 53 100 1.9-6.6 2.1/8156=90, 8310/6.9=32, ~1275=27, 1619/1623=25...(22) QD1 LEU 62 - HA ARG 366 far 0 55 0 - 5.8-9.8 QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.5-9.8 Violated in 2 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 1 out of 5 assignments used, quality = 0.57: QB ALA 116 + HG2 GLU 113 OK 57 93 65 95 3.7-6.3 3842/1429=83, 1271/1266=55, 8301/3832=26, 8301/2276=3 QB ALA 116 - HG2 GLU 413 far 5 93 5 - 5.3-9.1 QG2 THR 56 - HG2 GLU 413 far 0 78 0 - 6.7-16.0 HG3 GLN 91 - HG2 GLU 413 far 0 87 0 - 9.0-15.6 QG2 THR 56 - HG2 GLU 113 far 0 78 0 - 9.5-14.8 Violated in 11 structures by 0.25 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 2 100 3 - 3.7-7.4 QB ALA 116 + HG3 GLU 413 far 0 100 0 - 6.2-9.9 HG3 GLN 91 + HG3 GLU 413 far 0 65 0 - 8.9-16.6 HG3 GLN 91 + HG3 GLU 113 far 0 65 0 - 9.5-16.7 Violated in 19 structures by 1.41 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 1 out of 4 assignments used, quality = 0.25: QB ALA 115 + HG2 GLU 413 OK 25 99 50 50 1.6-12.4 1683/3.0=17, 1270/1266=13, 5.7/3817=7, 1684/3.0=7...(10) HG LEU 62 - HG2 GLU 113 poor 20 99 20 - 2.3-8.6 HG LEU 62 - HG2 GLU 413 far 17 99 18 - 2.9-9.3 QB ALA 115 - HG2 GLU 113 far 0 99 0 - 5.6-7.7 Violated in 7 structures by 2.45 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 1 out of 7 assignments used, quality = 0.23: QB ALA 63 + HG2 GLU 413 OK 23 100 35 67 1.7-12.8 2.9/896=34, 1696/3.7=33, 5.9/3833=15, 5.9/3832=12 QB ALA 63 - HG2 GLU 113 far 7 100 8 - 4.0-9.5 QB ALA 117 - HG2 GLU 113 far 7 71 10 - 3.9-7.8 QB ALA 117 - HG2 GLU 413 far 2 71 3 - 4.4-12.4 QG ARG 108 - HG2 GLU 413 far 0 85 0 - 5.4-20.8 HG3 ARG 70 - HG2 GLU 413 far 0 85 0 - 7.4-18.9 HB2 LEU 96 - HG2 GLU 413 far 0 100 0 - 8.7-18.1 Violated in 19 structures by 5.20 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 = 0.85: QB ALA 116 + HA GLU 113 OK 85 93 93 99 2.3-4.8 1623=86, 1271/2.9=37, 1294/575=37, 2.9/3824=35...(11) HG3 GLN 91 - HA ARG 366 far 3 44 8 - 3.0-9.1 HG3 GLN 91 - HA ARG 66 far 1 44 3 - 3.5-9.3 QB ALA 116 - HA GLU 413 far 0 93 0 - 4.5-7.6 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.8-9.7 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 7.2-9.4 QG2 THR 56 - HA GLU 413 far 0 78 0 - 7.4-14.7 QB ALA 116 - HA ARG 366 far 0 49 0 - 9.2-13.8 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 9.5-15.1 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 9.5-15.0 Violated in 4 structures by 0.05 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.82 A increased from 3.40 A): 1 out of 8 assignments used, quality = 0.47: QG2 VAL 88 + HA ARG 66 OK 47 53 88 100 1.6-4.0 8234=97, 3145/2.5=48, 944/3.0=40, 2411/3.4=31...(17) QG2 VAL 88 - HA GLU 413 far 5 97 5 - 3.4-10.0 QG2 VAL 88 - HA ARG 366 far 3 53 5 - 3.3-6.2 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 4.6-12.6 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 5.9-8.6 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 6.7-10.1 Violated in 4 structures by 0.02 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 0 out of 25 assignments used, quality = 0.00: QG1 VAL 88 - HA ARG 66 poor 16 58 28 - 2.0-5.8 QG1 VAL 88 - HA GLU 413 far 13 100 13 - 2.8-7.9 QD1 LEU 93 - HA GLU 413 poor 11 63 33 53 1.7-11.7 3287/5.4=21, 3876/7.0=19, 3743/5.3=13, 3299/6.9=7...(6) QD1 LEU 118 - HA GLU 413 far 11 71 15 - 3.8-13.9 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 4.6-8.2 QG1 VAL 88 - HA ARG 366 far 0 58 0 - 4.8-7.2 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 4.9-9.4 QG1 VAL 88 - HA GLU 113 far 0 100 0 - 5.1-8.4 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 5.3-9.2 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 5.5-10.2 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 5.5-13.7 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 5.8-7.7 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 7.2-17.0 QD1 ILE 100 - HA GLU 413 far 0 65 0 - 8.0-13.8 QG2 VAL 77 - HA ARG 66 far 0 40 0 - 8.7-12.5 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.8-11.7 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 8.9-13.9 QG1 VAL 77 - HA ARG 66 far 0 57 0 - 9.1-10.7 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 9.3-13.4 QD2 LEU 86 - HA GLU 413 far 0 89 0 - 9.3-12.6 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 9.4-11.0 QG2 VAL 77 - HA ARG 366 far 0 40 0 - 9.8-12.4 QG2 ILE 100 - HA GLU 413 far 0 99 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 11 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 4.5-12.4 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 4.6-12.6 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 4.7-11.7 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 5.1-12.3 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 5.5-11.3 HG3 GLN 64 - HG3 GLU 413 far 0 99 0 - 5.7-19.3 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 7.3-13.3 QG GLN 82 - HG3 GLU 113 far 0 60 0 - 8.4-17.9 QG GLN 82 - HG3 GLU 413 far 0 60 0 - 8.6-17.9 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 9.4-16.6 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 6 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 - 5.5-11.3 HG3 GLU 81 - HG2 GLU 413 far 0 97 0 - 6.6-17.1 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 6.9-18.6 HG3 GLU 85 - HG2 GLU 413 far 0 63 0 - 7.4-11.8 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 9.4-14.1 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 20 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-3.0 3.0=100 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 3.4-11.9 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 3.5-13.0 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 3.5-11.1 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.0-6.6 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 4.0-10.9 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 4.3-13.0 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 5.5-11.7 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 5.9-9.5 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 6.4-9.9 HG2 GLU 113 - HB3 GLU 381 far 0 44 0 - 6.4-15.6 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 6.9-13.8 HG3 GLN 64 - HB3 GLU 413 far 0 99 0 - 7.0-20.3 HG3 GLN 71 - HB3 GLU 81 far 0 27 0 - 7.4-16.5 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 9.5-14.4 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 9.5-16.9 QG GLN 82 - HB3 GLU 413 far 0 60 0 - 9.7-19.5 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 9.7-14.6 QB GLU 90 - HB2 ARG 374 far 0 75 0 - 9.7-14.1 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 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 2.2-2.9 2.9=100 HB2 MET 83 - HB3 GLU 381 far 4 43 10 - 2.1-11.1 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 3.6-7.9 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 4.2-8.1 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 4.5-12.7 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 4.6-9.0 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 5.0-11.1 HG3 GLU 113 - HB3 GLU 381 far 0 45 0 - 6.0-16.9 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 6.6-9.4 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.7-9.5 HG3 GLU 67 - HB3 GLU 81 far 0 30 0 - 7.1-16.2 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 7.2-15.1 HG3 GLU 81 - HB3 GLU 413 far 0 97 0 - 7.3-18.8 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 7.8-10.1 HG3 GLU 85 - HB3 GLU 413 far 0 63 0 - 8.0-13.8 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 8.7-17.2 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 8.8-21.1 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 3.18 A increased from 2.99 A): 1 out of 13 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 113 far 0 97 0 - 3.7-7.1 HB2 LEU 65 - HG3 GLU 413 far 0 65 0 - 3.8-13.3 HB3 PRO 112 - HG3 GLU 413 far 0 97 0 - 4.4-8.6 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 5.0-11.1 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 5.1-18.9 QB ALA 61 - HG3 GLU 413 far 0 68 0 - 5.5-12.8 HB2 LEU 93 - HG3 GLU 413 far 0 97 0 - 5.8-15.2 HB3 GLU 81 - HG3 GLU 413 far 0 83 0 - 6.0-16.9 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 6.1-14.5 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 7.2-12.6 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 7.9-11.9 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 8.7-17.2 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 1 out of 8 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-2.9 3.0=98, 3.0/491=37, 1268/1267=22, ~1429=20...(7) HG LEU 93 - HG3 GLU 413 far 0 65 0 - 3.6-17.3 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 3.9-12.6 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 5.8-17.3 HB2 GLU 81 - HG3 GLU 413 far 0 97 0 - 6.5-17.4 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 9.0-18.9 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 9.4-16.5 QB GLN 82 - HG3 GLU 413 far 0 71 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 15 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 65 - HG2 GLU 413 far 0 65 0 - 3.6-12.2 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 4.0-10.9 HB2 LEU 93 - HG2 GLU 413 far 0 97 0 - 4.3-15.1 HB3 PRO 112 - HG2 GLU 413 far 0 97 0 - 4.3-9.0 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.5-6.7 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 4.9-17.8 QB ALA 61 - HG2 GLU 413 far 0 68 0 - 5.1-11.8 HB3 GLU 81 - HG2 GLU 413 far 0 83 0 - 6.4-15.6 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 6.4-12.9 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 6.7-11.6 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.9-11.7 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 9.7-14.0 HB3 ARG 103 - HG2 GLU 413 far 0 100 0 - 9.8-23.8 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 9.9-16.7 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 9 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 3.5-11.7 HG LEU 93 - HG2 GLU 413 far 0 65 0 - 4.5-16.6 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 6.2-16.7 HB2 GLU 81 - HG2 GLU 413 far 0 97 0 - 6.9-16.0 HG3 GLN 101 - HG2 GLU 413 far 0 60 0 - 8.8-20.1 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 9.3-15.1 HB2 ARG 103 - HG2 GLU 413 far 0 63 0 - 9.6-23.5 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.7-14.4 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 27 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-2.8 3.0=100 HB2 LEU 93 - HA GLU 413 far 2 97 3 - 2.9-13.5 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.7-5.2 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 4.3-5.8 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 4.6-8.1 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 4.8-12.4 HG LEU 118 - HA GLU 413 far 0 92 0 - 5.3-16.2 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 5.6-7.4 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 5.7-12.8 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 5.7-10.6 QB ALA 61 - HA GLU 413 far 0 68 0 - 5.8-11.4 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 5.8-9.7 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.3-9.4 QB ALA 61 - HA ARG 66 far 0 32 0 - 6.7-8.3 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.9-10.7 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 7.2-13.3 QB ALA 61 - HA ARG 366 far 0 32 0 - 7.2-9.3 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 7.3-9.6 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 7.4-11.7 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 7.5-16.7 HB3 ARG 103 - HA GLU 413 far 0 100 0 - 8.5-22.2 HB3 GLU 81 - HA GLU 413 far 0 83 0 - 8.6-17.4 QB ARG 46 - HA ARG 66 far 0 57 0 - 8.7-11.3 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 8.9-12.2 HB2 ARG 74 - HA ARG 366 far 0 58 0 - 9.0-12.4 HB2 LEU 93 - HA ARG 66 far 0 52 0 - 9.4-14.9 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 9.9-15.3 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 27 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 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 4.5-8.4 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 4.8-7.3 HG LEU 122 - QB GLU 99 far 0 49 0 - 5.1-10.4 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.5-9.0 HB2 LEU 93 - HB2 GLU 413 far 0 97 0 - 5.5-15.1 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 5.6-18.1 HB3 GLU 81 - HB2 GLU 413 far 0 83 0 - 5.8-17.4 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 5.9-11.7 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 5.9-8.4 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 5.9-14.8 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 6.4-13.8 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 6.7-10.0 HB3 GLU 113 - HB2 GLU 381 far 0 67 0 - 6.8-17.8 HG LEU 122 - QB GLU 399 far 0 49 0 - 7.0-18.3 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 7.1-20.4 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 7.1-13.6 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 7.5-12.3 HB2 ARG 74 - HB2 GLU 381 far 0 67 0 - 7.7-15.0 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 8.0-14.9 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 8.7-14.3 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 8.8-13.0 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 9.0-14.7 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 9.5-22.3 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.8-13.4 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 9.9-16.4 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 = 0.96: HA PRO 109 + QB GLU 114 OK 96 100 98 98 1.9-4.2 3867/2.5=59, 553/3857=47, 473=46, 2.3/477=44...(10) HA PRO 109 - QB GLU 414 far 0 100 0 - 5.0-12.6 Violated in 0 structures by 0.00 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.78 A increased from 3.56 A): 1 out of 4 assignments used, quality = 0.90: H SER 111 + QB GLU 114 OK 90 100 90 100 1.8-4.0 1260=81, 1259/2.5=55, 3863/2.5=44, 563/3.4=43...(14) H SER 111 - QB GLU 414 far 0 100 0 - 5.1-10.7 H GLN 107 - QB GLU 414 far 0 98 0 - 6.0-17.7 H GLN 107 - QB GLU 114 far 0 98 0 - 6.5-9.1 Violated in 2 structures by 0.02 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.0-2.9 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.3-5.4 H GLU 114 - QB GLU 414 far 0 100 0 - 4.5-10.8 H LEU 118 - QB GLU 414 far 0 100 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 1.9-3.3 1282=76, 534/1277=62, 3865/2.5=38, 1284/5.0=34...(15) H ALA 115 - QB GLU 414 far 0 100 0 - 5.0-9.5 H GLY 128 - QB GLU 114 far 0 99 0 - 6.8-20.5 H GLY 121 - QB GLU 114 far 0 83 0 - 7.3-9.3 H VAL 104 - QB GLU 414 far 0 83 0 - 7.4-17.6 H GLN 91 - QB GLU 414 far 0 63 0 - 7.8-13.9 H VAL 104 - QB GLU 114 far 0 83 0 - 8.0-10.6 H GLN 91 - QB GLU 114 far 0 63 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.42 A increased from 5.10 A): 1 out of 7 assignments used, quality = 0.90: H ALA 116 + QB GLU 114 OK 90 100 90 100 4.0-5.5 565/3859=91, 982/5.0=73, 6.7=53, 1662/6.6=44...(12) H ALA 116 - QB GLU 414 far 0 100 0 - 6.6-10.1 H GLN 59 - QB GLU 414 far 0 92 0 - 7.6-14.2 H LEU 89 - QB GLU 114 far 0 100 0 - 7.9-11.6 H LEU 89 - QB GLU 414 far 0 100 0 - 8.1-12.4 H GLN 59 - QB GLU 114 far 0 92 0 - 8.7-12.5 H GLN 101 - QB GLU 414 far 0 99 0 - 9.9-18.5 Violated in 2 structures by 0.01 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.35 A increased from 4.09 A): 2 out of 5 assignments used, quality = 0.93: H GLY 110 + QB GLU 114 OK 78 95 83 99 3.0-4.7 537/3857=66, 3.6/3856=57, 1252/2.5=46, 1254=42...(14) H GLU 113 + QB GLU 114 OK 67 100 68 100 3.3-5.5 535/3.4=72, 3875/2.5=43, 543/3859=42, 1268/6.1=33...(17) H GLU 113 - QB GLU 414 far 2 100 3 - 4.2-12.1 H GLY 110 - QB GLU 414 far 2 95 3 - 3.3-12.8 H VAL 88 - QB GLU 414 far 0 63 0 - 9.9-14.8 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 4 assignments used, quality = 0.82: HA PRO 109 + HG3 GLU 114 OK 82 100 83 100 2.3-6.0 3867/1.8=96, 3856/2.5=94, 553/3863=62, ~477=38 HA PRO 109 - HG3 GLU 414 far 0 100 0 - 7.3-15.9 HA PRO 126 - QG GLU 354 far 0 64 0 - 8.7-22.5 HA PRO 126 - QG GLU 54 far 0 64 0 - 9.4-21.2 Violated in 7 structures by 0.11 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.77 A increased from 4.49 A): 1 out of 4 assignments used, quality = 0.82: H SER 111 + HG3 GLU 114 OK 82 100 83 100 2.5-4.7 1259/1.8=91, 3857/2.5=89, 563/3864=61, 542/3865=46...(8) H SER 111 - HG3 GLU 414 far 0 100 0 - 6.0-12.7 H GLN 107 - HG3 GLU 414 far 0 98 0 - 7.2-20.9 H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.89: H GLU 114 + HG3 GLU 114 OK 89 99 90 100 1.6-3.8 1277/2.5=82, 1276/1.8=68, 3.0/1446=63, 4.9=46...(10) H LEU 118 - HG3 GLU 114 far 0 99 0 - 6.0-7.2 H ARG 123 - QG GLU 54 far 0 60 0 - 7.0-13.5 H GLU 114 - HG3 GLU 414 far 0 99 0 - 7.4-11.1 H ARG 123 - QG GLU 354 far 0 60 0 - 7.5-16.0 Violated in 1 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 11 assignments used, quality = 0.97: H ALA 115 + HG3 GLU 114 OK 97 99 98 100 2.6-4.8 4.9=93, 3859/2.5=92, 534/3864=84, 3.6/1446=79...(14) H ALA 115 - HG3 GLU 414 far 0 99 0 - 6.8-13.1 H GLY 128 - QG GLU 354 far 0 99 0 - 8.5-25.2 H GLY 128 - QG GLU 54 far 0 99 0 - 8.7-24.1 H GLY 121 - QG GLU 54 far 0 83 0 - 9.0-15.4 H VAL 104 - HG3 GLU 414 far 0 81 0 - 9.1-21.0 H VAL 104 - QG GLU 54 far 0 83 0 - 9.2-16.7 H GLN 91 - HG3 GLU 414 far 0 61 0 - 9.3-17.0 H GLY 128 - HG3 GLU 114 far 0 98 0 - 9.5-22.4 H GLY 121 - QG GLU 354 far 0 83 0 - 9.5-17.3 H GLY 121 - HG3 GLU 114 far 0 81 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 5.50 A increased from 4.70 A): 2 out of 5 assignments used, quality = 0.97: H GLU 113 + HG3 GLU 114 OK 94 99 95 100 2.5-5.8 536/3864=89, 3875/1446=61, 543/3865=55, 3861/2.5=43...(14) H GLY 110 + HG3 GLU 114 OK 46 93 50 100 4.1-6.1 1252/1.8=80, 537/3863=75, 3.6/3862=64, 3861/2.5=50...(8) H GLY 110 - HG3 GLU 414 far 5 93 5 - 4.4-14.8 H GLU 113 - HG3 GLU 414 far 0 99 0 - 6.3-13.1 H VAL 88 - HG3 GLU 414 far 0 61 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.93: HA PRO 109 + HG2 GLU 114 OK 93 100 95 98 2.0-4.4 3856/2.5=78, 3862/1.8=58, 553/1259=52, 3.6/1252=46 HA PRO 109 - HG2 GLU 414 far 0 100 0 - 7.7-15.3 Violated in 3 structures by 0.02 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.0-4.1 1259=100, 3857/2.5=85, 3863/1.8=74, 541/3869=51...(10) H SER 111 - HG2 GLU 414 far 0 100 0 - 7.4-13.2 H GLN 107 - HG2 GLU 414 far 0 98 0 - 8.2-21.5 H GLN 107 - HG2 GLU 114 far 0 98 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 4.17 A increased from 3.51 A): 1 out of 3 assignments used, quality = 0.85: H GLU 114 + HG2 GLU 114 OK 85 95 90 100 2.5-4.4 1277/2.5=85, 3864/1.8=81, 1276=74, 3.0/504=52...(12) H GLU 114 - HG2 GLU 414 far 0 95 0 - 6.5-12.4 H LEU 118 - HG2 GLU 114 far 0 98 0 - 6.9-7.9 Violated in 1 structures by 0.01 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 5.03 A increased from 4.23 A): 1 out of 5 assignments used, quality = 0.92: H ALA 115 + HG2 GLU 114 OK 92 100 93 100 3.9-5.4 4.9=100 H ALA 115 - HG2 GLU 414 far 0 100 0 - 7.6-12.4 H GLY 128 - HG2 GLU 114 far 0 99 0 - 8.6-23.4 H GLN 91 - HG2 GLU 414 far 0 63 0 - 9.9-17.2 H VAL 104 - HG2 GLU 414 far 0 83 0 - 9.9-21.6 Violated in 2 structures by 0.03 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 = 0.87: H GLY 110 + HG2 GLU 114 OK 72 76 95 100 3.4-5.6 3.6/3867=76, 1252=72, 537/1259=71, 3861/2.5=47...(9) H GLU 113 + HG2 GLU 114 OK 54 95 58 100 4.2-6.0 536/3869=77, 3875/4.0=60, 3866/1.8=52, 543/4.9=51...(14) H GLY 110 - HG2 GLU 414 far 0 76 0 - 5.6-15.4 H GLU 113 - HG2 GLU 414 far 0 95 0 - 6.3-14.3 Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.6-2.9 3.0=100 H LEU 118 - HA GLU 114 far 3 100 3 - 3.6-5.3 H GLU 114 - HA GLU 414 far 0 100 0 - 7.3-11.4 H LEU 118 - HA GLU 414 far 0 100 0 - 7.4-13.4 Violated in 0 structures by 0.00 A. Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.3-3.6 3.6=100 H ALA 115 - HA GLU 414 far 0 97 0 - 4.1-12.4 H VAL 104 - HA GLU 414 far 0 60 0 - 6.0-20.3 H GLY 128 - HA GLU 114 far 0 100 0 - 6.8-21.3 H GLY 121 - HA GLU 114 far 0 60 0 - 7.9-9.5 H VAL 104 - HA GLU 114 far 0 60 0 - 9.4-12.6 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 12 assignments used, quality = 0.00: H GLN 59 + HA TYR 352 far 7 58 13 - 2.6-9.2 H ALA 116 + HA GLU 114 far 0 100 0 - 3.9-5.5 H GLN 59 + HA TYR 52 far 0 58 0 - 5.7-8.6 H ALA 116 + HA GLU 414 far 0 100 0 - 6.2-11.5 H GLN 59 + HA GLU 414 far 0 92 0 - 7.8-14.2 H GLN 101 + HA TYR 352 far 0 65 0 - 8.5-12.9 H GLN 101 + HA TYR 52 far 0 65 0 - 8.5-13.2 H GLN 59 + HA GLU 114 far 0 92 0 - 8.6-12.7 H LEU 89 + HA GLU 414 far 0 100 0 - 9.5-13.4 H ALA 116 + HA TYR 352 far 0 69 0 - 9.5-14.8 H GLN 101 + HA GLU 414 far 0 99 0 - 9.6-21.3 H GLY 127 + HA GLU 114 far 0 92 0 - 9.8-21.9 Violated in 14 structures by 0.52 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 = 0.90: H GLU 113 + HA GLU 114 OK 90 95 95 100 4.3-5.6 536/3.0=92, 6.3=65, 543/3.6=63, 1268/6.0=56...(15) H GLY 110 - HA GLU 414 far 6 76 8 - 4.0-15.6 H GLY 110 - HA GLU 114 far 0 76 0 - 6.0-7.6 H GLU 113 - HA GLU 414 far 0 95 0 - 7.0-11.9 Violated in 2 structures by 0.02 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 0 out of 15 assignments used, quality = 0.00: QD1 LEU 93 + HG3 GLU 414 poor 20 60 33 - 1.9-12.8 QD2 LEU 118 + HG3 GLU 114 far 7 98 8 - 3.2-5.2 QD1 ILE 100 + QG GLU 54 far 3 66 5 - 1.8-8.4 QD1 ILE 100 + QG GLU 354 far 3 66 5 - 3.6-9.1 QG2 ILE 100 + QG GLU 54 far 2 98 3 - 2.6-10.2 QD1 LEU 118 + HG3 GLU 114 far 0 68 0 - 3.8-7.3 QG2 ILE 100 + QG GLU 354 far 0 98 0 - 4.7-10.1 QD1 LEU 93 + HG3 GLU 114 far 0 60 0 - 4.7-10.4 QG1 VAL 88 + HG3 GLU 414 far 0 100 0 - 5.9-12.3 QD1 LEU 118 + HG3 GLU 414 far 0 68 0 - 6.2-14.4 HB3 LEU 96 + QG GLU 354 far 0 92 0 - 6.5-11.7 HB3 LEU 96 + QG GLU 54 far 0 92 0 - 7.0-12.2 QG1 VAL 88 + HG3 GLU 114 far 0 100 0 - 7.5-12.0 QD2 LEU 118 + HG3 GLU 414 far 0 98 0 - 8.3-13.8 QD2 LEU 86 + HG3 GLU 414 far 0 90 0 - 9.4-12.7 Violated in 7 structures by 0.13 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 15 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLU 414 far 0 99 0 - 2.8-18.7 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 4.8-12.7 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 5.9-13.5 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 6.0-13.1 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 6.1-12.0 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.6-13.7 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 7.5-13.5 HG2 GLU 85 - HG3 GLU 414 far 0 100 0 - 8.5-17.0 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 8.5-12.3 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 8.8-13.4 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 8.9-12.5 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 9.0-12.5 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.3-15.1 HG2 GLN 101 - HG3 GLU 414 far 0 83 0 - 9.4-22.4 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 7 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 - 5.5-8.2 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 7.6-12.0 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 7.9-17.2 HG3 GLU 85 - HG2 GLU 414 far 0 96 0 - 8.6-16.9 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 8.8-13.3 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 1 out of 9 assignments used, quality = 0.24: QD1 LEU 93 + HG2 GLU 414 OK 24 60 43 95 2.9-13.2 3876/1.8=71, 3273=54, 1265/1259=33, 3287/4.0=25...(7) QD1 LEU 118 - HG2 GLU 114 far 3 68 5 - 3.5-6.7 QD2 LEU 118 - HG2 GLU 114 far 0 98 0 - 4.1-5.1 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.7-10.0 QG1 VAL 88 - HG2 GLU 414 far 0 100 0 - 7.1-12.8 QD1 LEU 118 - HG2 GLU 414 far 0 68 0 - 7.3-14.5 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 8.3-12.0 QD2 LEU 118 - HG2 GLU 414 far 0 98 0 - 9.6-13.3 QD2 LEU 86 - HG2 GLU 414 far 0 90 0 - 9.9-13.7 Violated in 8 structures by 2.93 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 3 out of 13 assignments used, quality = 0.94: QD2 LEU 118 + QB GLU 114 OK 83 98 93 92 1.9-3.6 3882/2.5=36, 3937/5.6=34, 3917/3859=32, 3932=27...(10) QD1 LEU 118 + QB GLU 114 OK 49 68 80 90 1.8-5.2 ~3882=33, 3924/3856=29, 3942/5.6=26, 2.1/3932=26...(12) QD1 LEU 93 + QB GLU 414 OK 30 60 50 99 1.5-10.5 3879/2.5=75, 3876/2.5=73, 3845/4.8=42, 3287/2.5=42...(11) QD1 LEU 93 - QB GLU 114 far 5 60 8 - 3.9-7.9 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 5.0-11.5 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 6.1-10.6 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.8-9.8 QD2 LEU 118 - QB GLU 414 far 0 98 0 - 7.1-10.5 HB3 LEU 96 - QB GLU 414 far 0 93 0 - 8.6-15.8 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 8.6-13.3 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.0-10.8 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 9.2-11.1 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 9.4-12.8 Violated in 0 structures by 0.00 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 119 + HA GLU 114 far 0 98 0 - 5.9-7.9 QG1 VAL 119 + HA GLU 414 far 0 98 0 - 6.0-13.2 QG2 VAL 88 + HA GLU 414 far 0 98 0 - 7.0-13.6 QG1 VAL 119 + HA TYR 352 far 0 65 0 - 7.4-11.2 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 7.8-10.7 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 9.5-12.9 Violated in 20 structures by 1.96 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.28 A increased from 4.03 A): 1 out of 19 assignments used, quality = 0.43: QD2 LEU 118 + HA GLU 114 OK 43 63 83 84 2.2-4.6 1278/3.0=27, 3880/2.5=24, 3937/5.4=23, 3917/3.6=22...(9) QQG VAL 104 - HA GLU 414 poor 13 92 38 37 2.3-13.0 1272/6.3=24, 3504/504=10, 1278/3.0=7 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 4.7-9.2 QQG VAL 104 - HA GLU 114 far 0 92 0 - 4.9-7.9 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 5.5-8.7 QD2 LEU 118 - HA GLU 414 far 0 63 0 - 6.4-13.3 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 6.5-11.6 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.2-12.4 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 7.4-18.3 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.6-12.0 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 8.1-11.3 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.2-11.6 QQG VAL 104 - HA TYR 352 far 0 58 0 - 8.2-11.7 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.4-11.4 QD1 ILE 100 - HA GLU 414 far 0 99 0 - 8.4-15.2 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 8.4-13.8 QD2 LEU 122 - HA GLU 414 far 0 85 0 - 9.3-19.7 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 9.4-11.7 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.6-11.6 Violated in 2 structures by 0.03 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.94: QG1 VAL 119 + HA ALA 116 OK 90 98 93 99 1.5-3.9 3959=63, 2.1/1759=46, 174/117=40, 4.1/624=39...(11) QG1 VAL 119 + HA ALA 115 OK 38 92 50 83 2.8-4.7 3969/584=26, 3959=26, 8239/586=20, 3959/5.4=19...(10) QG1 VAL 119 - HA ALA 416 far 5 98 5 - 3.0-9.0 QG1 VAL 119 - HA ALA 415 far 0 92 0 - 6.4-9.7 QG2 VAL 88 - HA ALA 416 far 0 98 0 - 8.7-12.8 QG2 VAL 88 - HA ALA 415 far 0 92 0 - 8.9-13.8 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 = 0.73: QD1 LEU 118 + HA ALA 115 OK 53 61 90 97 1.6-3.6 3942=56, 2.1/3888=40, 2.1/3937=33, ~3913=19...(21) QD2 LEU 118 + HA ALA 115 OK 43 92 48 98 1.8-4.0 2.1/3942=55, 2.1/3888=40, 3937=38, 3917/3.0=22...(22) QD1 LEU 93 - HA ALA 415 poor 17 53 33 - 1.2-10.2 HB3 LEU 96 - HA ALA 416 poor 13 93 43 33 2.1-12.3 ~8140=25, ~3365=6, ~3358=3, 3333/8259=3 QD1 LEU 118 - HA ALA 116 far 2 68 3 - 3.1-7.2 QD1 LEU 93 - HA ALA 416 far 2 60 3 - 3.1-10.3 QD1 LEU 93 - HA ALA 115 far 1 53 3 - 3.4-7.3 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 3.7-9.6 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 4.0-6.5 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 4.3-9.4 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 4.8-7.4 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.3-7.0 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.6-8.0 QD2 LEU 118 - HA ALA 415 far 0 92 0 - 5.9-11.7 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 6.4-14.6 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 6.4-12.0 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 6.7-9.7 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 6.7-9.9 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 7.0-11.3 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 7.0-10.4 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 7.1-10.3 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 7.3-10.7 QG1 VAL 88 - HA ALA 415 far 0 95 0 - 7.4-12.1 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 7.6-12.0 QD2 LEU 118 - HA ALA 416 far 0 98 0 - 7.9-10.9 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 8.1-10.5 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 3 out of 4 assignments used, quality = 0.63: QD1 LEU 62 + HA ALA 416 OK 33 92 38 96 3.4-7.8 8306/117=53, ~977=42, 1619/2.1=33, 1288/6.4=29...(15) QD1 LEU 62 + HA ALA 415 OK 27 84 33 97 3.3-9.7 8310/3.0=64, ~1678=54, ~1678=52, 978/3.6=20...(11) QD1 LEU 62 + HA ALA 116 OK 24 92 33 81 3.7-6.1 1619/2.1=57, 978/3.0=29, 1299/3.6=22, 2302/3893=11...(7) QD1 LEU 62 - HA ALA 115 far 0 84 0 - 5.4-8.8 Violated in 7 structures by 0.10 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 416 far 17 97 18 - 3.5-8.2 QD2 LEU 62 + HA ALA 116 far 5 97 5 - 4.9-8.4 QD2 LEU 62 + HA ALA 415 far 4 89 5 - 4.7-10.7 QD2 LEU 62 + HA ALA 115 far 0 89 0 - 7.0-10.2 Violated in 19 structures by 0.69 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 5.02 A increased from 4.01 A): 1 out of 19 assignments used, quality = 0.96: HG3 PRO 109 + HA ALA 115 OK 96 98 98 100 2.5-5.0 1682/2.1=89, 3698/3.0=68, ~3686=58, ~1283=54...(20) HB2 LEU 62 - HA ALA 416 far 14 94 15 - 4.0-9.2 HB2 LEU 62 - HA ALA 116 far 0 94 0 - 5.9-8.3 HB2 LEU 62 - HA ALA 415 far 0 100 0 - 6.0-13.3 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 6.4-12.7 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.6-9.1 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 6.7-13.6 HG LEU 89 - HA ALA 115 far 0 68 0 - 7.1-12.1 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 7.2-13.0 HG3 PRO 109 - HA ALA 416 far 0 92 0 - 7.2-14.3 HG LEU 89 - HA ALA 116 far 0 61 0 - 7.4-13.4 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 8.1-12.3 HG3 ARG 103 - HA ALA 416 far 0 86 0 - 8.4-19.1 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.5-10.4 HG3 ARG 123 - HA ALA 416 far 0 94 0 - 8.7-16.9 HG LEU 89 - HA ALA 415 far 0 68 0 - 8.8-13.7 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 9.1-11.9 HG LEU 89 - HA ALA 416 far 0 61 0 - 9.6-13.2 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.6-15.2 Violated in 1 structures by 0.01 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 28 assignments used, quality = 0.82: HG LEU 118 + HA ALA 115 OK 82 92 90 99 1.4-4.1 2.1/3942=79, 2.1/3937=59, 3913/3.0=35, 3912/586=29...(16) HB3 GLU 113 - HA ALA 415 poor 20 100 20 - 1.9-16.4 HB2 LEU 93 - HA ALA 415 poor 18 97 28 67 2.7-13.3 974/3.6=32, 1683/2.1=16, ~3293=15, ~3299=12...(9) HB2 LEU 93 - HA ALA 416 far 0 89 0 - 4.1-12.9 HG LEU 118 - HA ALA 116 far 0 84 0 - 4.5-8.0 QB ALA 61 - HA ALA 416 far 0 61 0 - 6.2-9.3 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 6.3-10.3 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 6.3-13.5 QB ALA 61 - HA ALA 116 far 0 61 0 - 6.4-9.1 HG LEU 122 - HA ALA 115 far 0 92 0 - 6.4-12.1 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 6.5-11.0 HB3 PRO 112 - HA ALA 415 far 0 97 0 - 6.5-12.5 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 6.7-9.0 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.8-9.7 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.9-11.1 HB3 ARG 103 - HA ALA 416 far 0 95 0 - 6.9-17.3 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 6.9-10.9 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.0-9.2 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.2-8.8 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.5-10.2 HB3 GLU 125 - HA ALA 116 far 0 82 0 - 7.5-17.2 HG LEU 118 - HA ALA 416 far 0 84 0 - 7.6-13.6 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 7.8-10.7 HG LEU 118 - HA ALA 415 far 0 92 0 - 8.5-13.3 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 8.8-14.0 QB ALA 61 - HA ALA 115 far 0 68 0 - 9.1-12.5 QB ALA 61 - HA ALA 415 far 0 68 0 - 9.1-12.1 HB3 GLU 125 - HA ALA 115 far 0 90 0 - 9.9-16.2 Violated in 3 structures by 0.09 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.89 A increased from 3.45 A): 3 out of 29 assignments used, quality = 0.92: HG2 PRO 109 + HA ALA 115 OK 64 92 70 100 1.7-5.5 1.8/3887=46, ~1682=44, ~3686=35, ~1283=31...(19) QB GLU 114 + HA ALA 115 OK 63 76 88 95 3.5-4.0 1282/3.0=52, 5.6=34, ~3865=25, 3860/3.6=24...(12) QB GLN 59 + HA ALA 416 OK 38 77 50 99 1.3-9.1 1620/2.1=78, ~8135=32, 5.4/8252=25, 976/3.0=23...(21) QB GLN 59 - HA ALA 116 far 10 77 13 - 3.4-7.2 HB3 PRO 58 - HA ALA 116 far 6 82 8 - 1.8-5.9 HB3 PRO 58 - HA ALA 416 far 2 82 3 - 3.8-6.4 QB GLN 59 - HA ALA 415 far 0 85 0 - 4.4-13.3 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 4.8-13.0 QB GLU 114 - HA ALA 415 far 0 76 0 - 5.2-11.0 QB GLN 105 - HA ALA 415 far 0 100 0 - 5.4-16.0 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 5.9-9.8 QB GLN 105 - HA ALA 115 far 0 100 0 - 6.1-9.1 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 6.2-14.7 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 6.3-10.4 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.5-7.5 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 6.5-11.0 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 6.5-11.4 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 6.8-12.1 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 6.8-9.0 QB GLN 105 - HA ALA 416 far 0 95 0 - 6.8-16.2 HG2 PRO 109 - HA ALA 416 far 0 84 0 - 7.0-14.1 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 7.1-9.4 QB GLN 59 - HA ALA 115 far 0 85 0 - 7.1-10.7 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 7.5-10.6 QB GLN 105 - HA ALA 116 far 0 95 0 - 7.9-11.4 QB GLU 114 - HA ALA 416 far 0 68 0 - 8.2-11.3 QG PRO 126 - HA ALA 116 far 0 68 0 - 8.5-19.3 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 9.6-20.9 HG3 PRO 97 - HA ALA 115 far 0 98 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 1 out of 21 assignments used, quality = 0.30: HG2 PRO 58 + HA ALA 416 OK 30 100 33 93 1.7-7.3 2.3/8252=61, 2.3/8259=49, ~8257=34, ~8262=30...(8) HB VAL 119 - HA ALA 116 far 17 98 18 - 2.2-6.5 HG2 PRO 58 - HA ALA 116 far 15 100 15 - 2.4-6.4 HG3 GLU 114 - HA ALA 115 far 7 92 8 - 3.0-6.5 HB VAL 119 - HA ALA 115 far 0 92 0 - 3.9-7.8 HB VAL 119 - HA ALA 416 far 0 98 0 - 4.4-12.1 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 5.4-12.2 HG3 GLU 114 - HA ALA 415 far 0 92 0 - 6.3-15.0 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 7.2-12.1 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.2-11.1 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 7.4-14.8 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.4-9.4 HB VAL 119 - HA ALA 415 far 0 92 0 - 8.1-13.1 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.4-12.2 HB2 LEU 89 - HA ALA 415 far 0 94 0 - 8.5-14.3 QG GLU 54 - HA ALA 416 far 0 100 0 - 8.7-15.4 QG GLU 54 - HA ALA 116 far 0 100 0 - 8.9-15.3 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 8.9-16.3 HB2 LEU 89 - HA ALA 116 far 0 100 0 - 9.1-13.3 HB2 LEU 89 - HA ALA 416 far 0 100 0 - 9.5-13.6 HG3 GLU 114 - HA ALA 416 far 0 98 0 - 9.6-12.8 Violated in 19 structures by 2.24 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 4.03 A increased from 3.80 A): 3 out of 15 assignments used, quality = 0.93: HZ PHE 92 + HA ALA 116 OK 86 96 90 100 1.9-3.9 117=82, 176/2.1=47, 168/8259=45, 174/3883=38...(11) HE22 GLN 59 + HA ALA 416 OK 32 97 38 86 2.4-10.8 3976/1759=30, ~850=22, 3972/3959=18, 1.7/844=17...(14) HE22 GLN 59 + HA ALA 116 OK 25 97 33 79 2.3-7.1 856/2.1=48, ~850=29, ~1658=18, 868/5.4=12...(7) HZ PHE 92 - HA ALA 416 far 14 96 15 - 2.7-6.5 HZ PHE 92 - HA ALA 115 far 7 88 8 - 3.9-8.5 QD PHE 92 - HA ALA 415 far 4 86 5 - 4.0-9.2 QD PHE 92 - HA ALA 416 far 2 93 3 - 4.1-8.0 HE22 GLN 59 - HA ALA 415 far 2 91 3 - 3.7-15.7 QD PHE 92 - HA ALA 116 far 0 93 0 - 4.3-6.6 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 4.7-7.4 QD PHE 92 - HA ALA 115 far 0 86 0 - 5.3-7.0 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 6.1-11.0 HZ PHE 92 - HA ALA 415 far 0 88 0 - 6.2-9.0 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 7.3-10.8 HE22 GLN 107 - HA ALA 416 far 0 100 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.74 A increased from 4.21 A): 3 out of 6 assignments used, quality = 0.90: QE PHE 92 + HA ALA 116 OK 76 83 93 100 2.5-4.5 2.2/117=77, 1657/2.1=52, ~176=41, 180/5.0=36...(13) QE PHE 92 + HA ALA 115 OK 34 75 48 97 3.3-6.3 180/2.1=62, ~178=57, ~1687=46, ~145=30...(7) QE PHE 92 + HA ALA 416 OK 33 83 48 84 2.9-6.5 1657/2.1=33, 156/2136=30, ~176=18, 156/8259=17...(13) QE PHE 92 - HA ALA 415 far 4 75 5 - 4.3-8.4 QD PHE 50 - HA ALA 416 far 0 100 0 - 8.7-11.9 QD PHE 50 - HA ALA 116 far 0 100 0 - 9.0-12.2 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 15 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.6-2.9 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 416 OK 24 89 30 91 2.1-8.3 3.9/8252=40, 3.9/8259=34, 5.0/3890=29, ~1620=27...(13) H GLN 59 - HA ALA 116 far 4 89 5 - 3.3-7.2 H ALA 116 - HA ALA 415 far 0 95 0 - 4.4-11.0 H GLN 101 - HA ALA 416 far 0 97 0 - 4.6-15.5 H ALA 116 - HA ALA 416 far 0 100 0 - 4.7-8.7 H GLN 101 - HA ALA 116 far 0 97 0 - 6.0-10.5 H GLN 59 - HA ALA 415 far 0 81 0 - 6.5-13.2 H GLN 59 - HA ALA 115 far 0 81 0 - 7.9-11.4 H GLN 101 - HA ALA 115 far 0 91 0 - 8.1-11.2 H GLN 101 - HA ALA 415 far 0 91 0 - 8.6-17.2 H GLY 127 - HA ALA 116 far 0 89 0 - 8.8-20.9 H LEU 89 - HA ALA 415 far 0 95 0 - 9.0-14.6 H LEU 89 - HA ALA 416 far 0 100 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 4.19 A increased from 3.94 A): 2 out of 10 assignments used, quality = 0.90: H LEU 118 + HA ALA 115 OK 86 97 90 99 2.4-4.5 586=71, 4.8/3942=47, 4.8/3937=39, 531/584=37...(12) H LEU 118 + HA ALA 116 OK 33 89 38 97 3.7-4.9 574/3.6=63, 1304/4.9=45, 531/584=34, 586=25...(11) H GLU 114 - HA ALA 115 far 0 99 0 - 4.6-5.7 H GLU 114 - HA ALA 415 far 0 99 0 - 4.7-13.0 H GLU 114 - HA ALA 116 far 0 93 0 - 6.0-7.6 H LEU 118 - HA ALA 415 far 0 97 0 - 6.4-13.4 H LEU 118 - HA ALA 416 far 0 89 0 - 7.1-10.6 H ARG 123 - HA ALA 116 far 0 79 0 - 7.7-11.5 H GLU 114 - HA ALA 416 far 0 93 0 - 7.8-10.8 H ARG 123 - HA ALA 115 far 0 87 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 1 out of 13 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.6-2.9 3.0=100 H ALA 115 - HA ALA 415 far 0 98 0 - 4.6-10.6 H ALA 115 - HA ALA 116 far 0 92 0 - 4.7-5.8 H VAL 104 - HA ALA 115 far 0 97 0 - 5.0-8.0 H VAL 104 - HA ALA 416 far 0 91 0 - 5.5-15.6 H GLY 121 - HA ALA 116 far 0 91 0 - 5.5-8.3 H VAL 104 - HA ALA 116 far 0 91 0 - 5.6-9.5 H GLY 121 - HA ALA 115 far 0 97 0 - 6.3-8.9 H ALA 115 - HA ALA 416 far 0 92 0 - 6.9-11.5 H VAL 104 - HA ALA 415 far 0 97 0 - 8.1-15.9 H GLY 128 - HA ALA 115 far 0 90 0 - 8.3-20.4 H GLY 128 - HA ALA 116 far 0 82 0 - 8.4-19.9 H GLY 121 - HA ALA 416 far 0 91 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 99 3.5-4.1 1659/3.0=75, 1624=72, ~533=33, ~1693=33...(7) QG2 THR 56 - HA GLU 53 poor 17 70 25 - 3.6-6.0 QG2 THR 56 - HA GLU 353 far 3 70 5 - 3.7-7.6 QG2 THR 56 - HA ALA 417 far 0 73 0 - 5.0-14.0 QB ALA 116 - HA ALA 417 far 0 96 0 - 5.5-8.8 QB ALA 116 - HA GLU 353 far 0 93 0 - 7.5-13.9 QG2 THR 56 - HA ALA 117 far 0 73 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 26 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-3.0 3.0=100 HB2 GLU 53 - HA GLU 353 far 2 98 3 - 2.3-10.8 HB3 GLN 101 - HA ALA 417 lone 0 68 50 1 1.7-22.1 HB VAL 104 - HA ALA 417 far 0 97 0 - 4.3-18.1 HG LEU 93 - HA ALA 417 far 0 83 0 - 5.2-18.8 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 5.3-21.6 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.3-8.3 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 6.3-9.3 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 6.3-9.1 HB3 PRO 98 - HA ALA 417 far 0 96 0 - 6.5-25.2 HB3 GLN 101 - HA GLU 353 far 0 65 0 - 6.5-15.4 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 6.5-15.4 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 6.7-13.5 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 6.9-17.8 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.2-9.5 QB ARG 123 - HA GLU 353 far 0 98 0 - 7.2-14.2 HB3 PRO 98 - HA GLU 353 far 0 93 0 - 7.3-13.7 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.6-9.3 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 7.6-14.7 HB3 PRO 126 - HA ALA 117 far 0 100 0 - 7.9-17.0 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 8.3-11.1 QB ARG 123 - HA GLU 53 far 0 98 0 - 8.5-14.8 QB ARG 123 - HA ALA 417 far 0 100 0 - 8.7-17.3 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 8.7-18.9 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 8.9-14.9 HG LEU 93 - HA ALA 117 far 0 83 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 4.61 A increased from 3.69 A): 1 out of 5 assignments used, quality = 0.55: HB3 ASP 120 + HA ALA 117 OK 55 60 93 99 3.0-4.8 1.8/3900=91, 1485=58, 4.0/625=51, ~1490=50 HG2 GLN 64 - HA ALA 417 far 0 78 0 - 6.1-19.4 HB3 ASP 120 - HA GLU 353 far 0 57 0 - 8.5-16.4 HB3 ASP 120 - HA ALA 417 far 0 60 0 - 9.8-14.6 HG2 GLN 64 - HA GLU 353 far 0 75 0 - 9.9-14.9 Violated in 3 structures by 0.04 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 4.02 A increased from 3.57 A): 1 out of 7 assignments used, quality = 0.89: HB2 ASP 120 + HA ALA 117 OK 89 100 90 99 2.7-4.5 1492=91, 1.8/1485=62, 1490/2.1=49, 1496/625=43 QB TYR 52 - HA GLU 353 far 4 79 5 - 3.6-7.5 QB TYR 52 - HA GLU 53 far 0 79 0 - 4.5-5.0 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 8.1-17.8 QB TYR 52 - HA ALA 417 far 0 83 0 - 9.4-12.2 QB TYR 52 - HA ALA 117 far 0 83 0 - 9.5-13.6 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 9.9-15.0 Violated in 2 structures by 0.06 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 8 assignments used, quality = 0.42: HG2 GLN 64 + QB ALA 63 OK 42 54 80 97 2.5-4.0 2339/3.6=59, 895/2.9=42, 1337/5.0=39, 6.2=30...(9) HG2 GLN 64 - QB ALA 363 poor 12 54 23 - 2.5-6.2 HB3 ASP 120 - QB ALA 117 far 6 78 8 - 3.5-5.8 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 5.3-17.0 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 5.8-16.9 HA ARG 44 - QB ALA 363 far 0 61 0 - 6.9-10.0 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 6.9-15.8 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 9.1-13.0 Violated in 8 structures by 0.33 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 2.6-2.9 3.0=100 H ALA 61 - HA ALA 417 far 0 71 0 - 6.9-14.6 H GLY 94 - HA ALA 417 far 0 97 0 - 8.3-18.6 H ALA 61 - HA ALA 117 far 0 71 0 - 8.6-13.7 H ALA 117 - HA ALA 417 far 0 100 0 - 8.7-12.3 H ALA 61 - HA GLU 53 far 0 67 0 - 8.7-11.1 H ALA 61 - HA GLU 353 far 0 67 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 4 assignments used, quality = 0.00: HE21 GLN 71 + QB ALA 363 far 0 61 0 - 7.7-9.6 H GLU 85 + QB ALA 363 far 0 64 0 - 8.7-12.7 H GLU 85 + QB ALA 63 far 0 64 0 - 9.3-13.4 HE21 GLN 71 + QB ALA 63 far 0 61 0 - 9.4-11.4 Violated in 20 structures by 7.58 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 4.15 A increased from 3.32 A): 2 out of 5 assignments used, quality = 0.97: H ASP 120 + HA ALA 117 OK 86 96 93 97 3.3-4.3 625=63, 1496/1492=57, 1494/1485=52, 624/5.4=34...(6) H ALA 55 + HA GLU 53 OK 76 100 80 94 3.2-4.9 810/3.0=52, 4.6/718=48, 808/5.3=37, ~1709=29...(7) H ALA 55 - HA GLU 353 far 7 100 8 - 2.3-9.1 H ASP 120 - HA ALA 417 far 0 96 0 - 7.5-15.5 H ALA 55 - HA ALA 417 far 0 98 0 - 9.4-18.5 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): 3 out of 6 assignments used, quality = 0.96: H GLY 121 + HB2 LEU 118 OK 84 87 98 100 4.8-5.6 1857/3.0=92, 3909/1.8=45, 621/6.0=42, 1320/5.8=40...(8) H VAL 104 + HB2 LEU 118 OK 56 87 65 99 3.5-7.7 ~3593=74, ~3586=62, ~3941=55, ~3938=46...(9) H ALA 115 + HB2 LEU 118 OK 45 100 45 100 3.8-7.0 3913/3.0=76, ~3942=58, 3917/3.1=57, ~3937=52...(13) H GLY 128 - HB2 LEU 118 far 0 99 0 - 5.7-19.3 H ALA 115 - HB2 LEU 418 far 0 100 0 - 7.8-13.7 H VAL 104 - HB2 LEU 418 far 0 87 0 - 8.2-19.7 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 7 assignments used, quality = 0.00: Violated in 20 structures by 2.08 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.73 A): 2 out of 9 assignments used, quality = 0.91: H GLY 121 + HB3 LEU 118 OK 73 87 85 99 4.4-5.5 1857/3.0=89, 621/6.0=39, 1320/5.8=37, 3907/1.8=35...(8) H VAL 104 + HB3 LEU 118 OK 65 87 75 100 4.3-7.5 3.2/3593=86, 3.0/3586=79, ~3941=51, ~3938=43...(9) H ARG 70 -?HB3 LEU 373 poor 14 47 30 - 4.2-6.6 H ALA 115 - HB3 LEU 118 far 2 100 3 - 5.4-7.4 H GLY 128 - HB3 LEU 118 far 2 99 3 - 4.0-18.9 H GLU 41 -?HB3 LEU 73 far 2 46 5 - 5.0-7.8 H VAL 104 - HB3 LEU 418 far 0 87 0 - 8.8-19.0 H ALA 115 - HB3 LEU 418 far 0 100 0 - 9.3-13.7 Violated in 1 structures by 0.00 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: HA ARG 108 + HG LEU 118 far 0 87 0 - 5.7-8.4 HA LEU 122 + HG LEU 118 far 0 95 0 - 7.2-10.8 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.5-10.7 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 7.9-10.5 HA ARG 108 + HG LEU 418 far 0 87 0 - 8.8-19.2 HB2 SER 111 + HG LEU 418 far 0 96 0 - 9.5-16.2 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.9-13.5 Violated in 20 structures by 2.40 A. Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 0 out of 2 assignments used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 5.6-8.6 HE21 GLN 64 + HG LEU 418 far 0 100 0 - 9.0-22.2 Violated in 20 structures by 3.60 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.87: H LEU 118 + HG LEU 118 OK 87 99 88 100 1.5-4.1 3916/2.1=71, 1303/3.0=59, 3921/2.1=57, 3.0/528=56...(14) H GLU 114 - HG LEU 118 far 0 97 0 - 4.8-7.6 H GLU 114 - HG LEU 418 far 0 97 0 - 7.8-14.7 H LEU 118 - HG LEU 418 far 0 99 0 - 9.1-14.7 Violated in 2 structures by 0.03 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 5.05 A increased from 4.49 A): 1 out of 6 assignments used, quality = 0.81: H ALA 115 + HG LEU 118 OK 81 99 83 100 3.1-6.0 3.0/3888=66, ~3942=63, 3917/2.1=60, ~3937=56...(13) H GLY 121 - HG LEU 118 far 7 97 8 - 4.8-6.8 H VAL 104 - HG LEU 118 far 2 97 3 - 4.9-7.7 H GLY 128 - HG LEU 118 far 0 92 0 - 6.4-19.6 H VAL 104 - HG LEU 418 far 0 97 0 - 7.8-18.2 H ALA 115 - HG LEU 418 far 0 99 0 - 8.3-12.8 Violated in 2 structures by 0.10 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.92: HE22 GLN 107 + QD2 LEU 118 OK 92 100 93 100 2.7-4.7 2.3/3934=81, 3.8/3933=67, 3919/2.1=65, ~3936=57...(13) HZ PHE 92 - QD2 LEU 118 far 2 99 3 - 4.5-9.5 HE22 GLN 59 - QD2 LEU 118 far 2 93 3 - 4.7-10.2 QD PHE 92 - QD2 LEU 118 far 0 87 0 - 4.7-8.9 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 5.8-11.3 HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 6.2-15.7 HZ PHE 92 - QD2 LEU 418 far 0 99 0 - 7.7-10.7 HE22 GLN 64 - QD2 LEU 418 far 0 60 0 - 8.2-20.1 HE22 GLN 107 - QD2 LEU 418 far 0 100 0 - 8.7-16.2 Violated in 3 structures by 0.01 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 5.50 A increased from 4.43 A): 2 out of 6 assignments used, quality = 0.90: HE21 GLN 107 + QD2 LEU 118 OK 82 100 83 100 2.9-5.9 1.7/3914=97, 2.3/3934=96, 3.8/3933=86, 1239/3.1=77...(12) H GLN 107 + QD2 LEU 118 OK 42 85 50 100 3.4-6.5 3.3/3933=92, 4.4/3934=73, ~3935=68, 528/3938=53...(9) H SER 111 - QD2 LEU 118 far 11 65 18 - 4.6-7.0 H GLN 107 - QD2 LEU 418 far 0 85 0 - 6.1-17.6 H SER 111 - QD2 LEU 418 far 0 65 0 - 9.3-12.3 HE21 GLN 107 - QD2 LEU 418 far 0 100 0 - 10.0-16.5 Violated in 1 structures by 0.01 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.96: H LEU 118 + QD2 LEU 118 OK 96 99 98 100 1.7-3.6 3.0/887=66, 3912/2.1=64, 1305=60, 1303/3.1=54...(13) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.4-6.1 H GLU 114 - QD2 LEU 418 far 0 97 0 - 7.3-12.6 H LEU 118 - QD2 LEU 418 far 0 99 0 - 9.0-12.6 Violated in 2 structures by 0.01 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.82 A increased from 4.06 A): 2 out of 6 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 2.6-4.8 3.0/3937=79, 3913/2.1=71, ~3942=59, ~3888=44...(21) H GLY 121 + QD2 LEU 118 OK 35 97 38 98 4.3-5.9 619/887=80, 1320/5.8=33, 621/6.4=32, 1321/6.2=31...(8) H GLY 128 - QD2 LEU 118 far 5 92 5 - 3.8-15.8 H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.1-7.1 H VAL 104 - QD2 LEU 418 far 0 97 0 - 6.1-16.9 H ALA 115 - QD2 LEU 418 far 0 99 0 - 7.3-11.3 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 8 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.7-4.5 2.3/3936=94, 3914/2.1=86, 3.8/3935=83, 488/3941=68...(14) HZ PHE 92 - QD1 LEU 118 far 5 99 5 - 4.1-9.0 HE22 GLN 59 - QD1 LEU 418 far 5 93 5 - 4.1-15.0 HE22 GLN 59 - QD1 LEU 118 far 2 93 3 - 4.2-10.9 QD PHE 92 - QD1 LEU 118 far 0 87 0 - 6.0-8.4 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 6.3-10.1 HZ PHE 92 - QD1 LEU 418 far 0 99 0 - 7.5-9.9 HE22 GLN 64 - QD1 LEU 418 far 0 60 0 - 9.5-19.0 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 = 0.96: HE21 GLN 107 + QD1 LEU 118 OK 80 100 80 100 1.8-5.3 2.3/3936=85, 3.8/3935=72, 1.7/3919=67, 489/3941=60...(12) H GLN 107 + QD1 LEU 118 OK 78 85 93 100 2.9-5.0 3.3/3935=81, 4.4/3936=57, ~3933=46, 528/3941=36...(10) H SER 111 - QD1 LEU 118 far 2 65 3 - 4.5-7.0 H GLN 107 - QD1 LEU 418 far 0 85 0 - 8.2-15.7 H SER 111 - QD1 LEU 418 far 0 65 0 - 8.7-12.0 Violated in 1 structures by 0.01 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 4.14 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.97: H LEU 118 + QD1 LEU 118 OK 97 99 98 100 1.5-4.2 3916/2.1=85, 3912/2.1=82, 1303/3.1=70, 4.8=65...(16) H GLU 114 - QD1 LEU 118 far 5 97 5 - 4.1-7.3 H GLU 114 - QD1 LEU 418 far 0 97 0 - 5.3-13.1 H LEU 118 - QD1 LEU 418 far 0 99 0 - 7.2-13.3 Violated in 1 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.84 A increased from 4.07 A): 2 out of 8 assignments used, quality = 0.88: H ALA 115 + QD1 LEU 118 OK 75 90 83 100 2.1-5.7 3.0/3942=90, 3913/2.1=69, 3917/2.1=54, ~3937=52...(22) H VAL 104 + QD1 LEU 118 OK 52 100 53 98 4.0-6.1 3.0/3941=85, ~3938=44, ~3593=39, ~3586=36...(8) H GLY 121 - QD1 LEU 118 far 17 100 18 - 3.8-6.6 H GLY 128 - QD1 LEU 118 far 0 76 0 - 5.3-17.9 H ALA 115 - QD1 LEU 418 far 0 90 0 - 5.7-11.5 H VAL 104 - QD1 LEU 418 far 0 100 0 - 7.8-15.0 H GLY 121 - QD1 LEU 418 far 0 100 0 - 9.4-15.6 H GLY 128 - QD1 LEU 418 far 0 76 0 - 9.8-24.0 Violated in 1 structures by 0.00 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 5 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 418 far 0 100 0 - 6.0-12.8 H LEU 93 + QD1 LEU 118 far 0 100 0 - 6.9-9.5 H LEU 62 + QD1 LEU 418 far 0 97 0 - 8.0-13.2 H LEU 62 + QD1 LEU 118 far 0 97 0 - 9.3-13.4 H GLN 64 + QD1 LEU 418 far 0 100 0 - 9.3-16.2 Violated in 20 structures by 2.56 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.64 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.82: HA PRO 109 + QD1 LEU 118 OK 82 100 83 100 1.9-5.3 3.6/3940=72, 2.3/3685=59, 3.6/3670=59, ~3689=33...(12) HA PRO 109 - QD1 LEU 418 far 0 100 0 - 9.3-13.3 HA PRO 126 - QD1 LEU 118 far 0 83 0 - 9.9-16.5 Violated in 5 structures by 0.14 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 2 100 3 - 1.7-12.0 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 3.9-10.1 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 7.2-15.7 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 7.6-11.7 QG1 VAL 88 - HG LEU 418 far 0 65 0 - 8.2-13.6 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 8.2-12.7 QD2 LEU 118 - HG LEU 418 far 0 85 0 - 9.1-13.0 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 2 85 3 - 1.7-12.0 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 3.9-10.1 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.5-9.4 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 7.2-15.7 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 7.6-11.7 QG1 VAL 88 - HG LEU 418 far 0 98 0 - 8.2-13.6 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 8.2-12.7 QD2 LEU 118 - HG LEU 418 far 0 100 0 - 9.1-13.0 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 3 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 102 - HG LEU 418 far 0 81 0 - 6.7-19.5 QB ALA 102 - HG LEU 118 far 0 81 0 - 8.2-11.0 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 1.9-3.2 3.1=100 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 5.3-16.3 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.8-8.8 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 9.5-13.4 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 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 0 65 0 - 3.7-5.7 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 3.8-19.1 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 3.9-14.9 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 4.5-15.5 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 5.2-8.8 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 5.2-11.7 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 5.8-8.1 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 5.9-8.3 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 6.3-11.9 HB VAL 104 - QD2 LEU 418 far 0 65 0 - 7.0-15.0 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 7.8-17.9 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 8.6-11.5 HG LEU 118 - QD2 LEU 418 far 0 100 0 - 9.1-13.0 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 14 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 poor 12 65 35 52 1.6-4.6 3.0/3941=27, ~3593=13, ~3938=10, ~3586=7...(6) HG LEU 122 - QD1 LEU 118 far 2 100 3 - 2.7-9.4 HB3 GLU 113 - QD1 LEU 418 far 2 83 3 - 2.2-15.7 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 3.5-13.5 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 3.9-17.9 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 5.0-7.7 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 5.5-13.6 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 6.0-10.3 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.2-10.0 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.1-10.2 HB VAL 104 - QD1 LEU 418 far 0 65 0 - 8.2-12.9 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 8.2-12.7 HB3 ARG 103 - QD1 LEU 418 far 0 78 0 - 9.6-15.8 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 3 out of 20 assignments used, quality = 0.95: HB2 LEU 118 + QD1 LEU 118 OK 88 100 90 98 2.0-3.1 3.1=88, 1303/3921=28, ~887=21, ~530=21...(9) HG2 PRO 109 + QD1 LEU 118 OK 43 92 50 93 1.6-5.9 2.3/3940=44, 2.3/3670=36, 2.3/3685=29, 1.8/3681=22...(12) QB GLU 114 + QD1 LEU 118 OK 25 99 38 66 1.8-5.2 3856/3924=19, 3880/2.1=17, 5.6/3942=16, ~3882=15...(9) QB GLN 59 - QD1 LEU 418 far 0 97 0 - 4.1-13.4 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 4.6-6.3 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 4.7-15.9 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 5.0-11.5 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 5.1-12.1 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 5.7-13.1 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 6.9-10.7 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 7.3-21.2 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 7.6-11.8 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 7.8-14.8 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 8.1-16.2 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.2-11.7 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 8.5-13.9 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 8.6-13.9 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 9.1-15.8 QB GLU 85 - QD1 LEU 418 far 0 100 0 - 9.3-15.8 HB2 GLU 60 - QD1 LEU 118 far 0 100 0 - 9.9-15.6 Violated in 4 structures by 0.01 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 17 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.0-3.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 42 95 60 74 1.9-3.6 3880=22, 2.5/3882=19, 5.6/3937=19, 4.0/3917=18...(9) HG2 PRO 109 - QD2 LEU 118 far 8 81 10 - 2.4-5.6 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 5.1-13.4 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 6.2-10.9 HG2 PRO 109 - QD2 LEU 418 far 0 81 0 - 6.2-14.0 HB2 PRO 112 - QD2 LEU 418 far 0 60 0 - 6.8-13.7 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 7.1-10.5 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 7.6-12.7 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 7.9-10.1 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 8.2-16.3 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 8.7-17.2 QB GLU 85 - QD2 LEU 418 far 0 100 0 - 8.8-17.0 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 8.8-14.8 HG3 PRO 98 - QD2 LEU 418 far 0 71 0 - 9.7-22.6 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 9.9-17.5 HG3 PRO 97 - QD2 LEU 118 far 0 65 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.75 A increased from 3.53 A): 1 out of 6 assignments used, quality = 0.89: QB GLN 107 + QD2 LEU 118 OK 89 100 90 99 1.7-4.1 3935/2.1=78, 2.1/3934=59, 3615=43, ~3936=40...(12) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 5.1-12.1 QB GLN 107 - QD2 LEU 418 far 0 100 0 - 6.7-14.7 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 9.1-16.6 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 9.8-19.0 HB VAL 88 - QD2 LEU 418 far 0 81 0 - 9.9-16.7 Violated in 2 structures by 0.02 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 4.18 A increased from 3.71 A): 1 out of 6 assignments used, quality = 0.95: QG GLN 107 + QD2 LEU 118 OK 95 100 95 100 1.9-4.2 2.1/3933=82, 3936/2.1=78, 2.3/3914=60, ~3935=56...(16) HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 4.3-15.7 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 6.5-14.3 QG GLN 107 - QD2 LEU 418 far 0 100 0 - 6.6-15.4 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 7.0-13.0 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 7.3-9.4 Violated in 2 structures by 0.02 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 9 assignments used, quality = 0.90: QB GLN 107 + QD1 LEU 118 OK 90 100 93 98 1.7-3.5 3933/2.1=57, 2.1/3936=53, 3615=45, ~3934=30...(13) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 4.8-13.6 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 8.8-20.0 QB GLN 107 - QD1 LEU 418 far 0 100 0 - 8.9-13.0 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.9-13.1 HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 9.2-16.7 HB2 PRO 126 - QD1 LEU 418 far 0 97 0 - 9.3-23.8 HB VAL 88 - QD1 LEU 418 far 0 81 0 - 9.3-16.7 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 9.5-18.2 Violated in 3 structures by 0.02 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.93 A increased from 3.70 A): 1 out of 6 assignments used, quality = 0.92: QG GLN 107 + QD1 LEU 118 OK 92 100 93 100 1.8-4.2 2.1/3935=83, 3934/2.1=65, 3618=54, ~3933=46...(16) HG2 GLU 113 - QD1 LEU 418 far 2 65 3 - 3.6-15.7 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 5.3-14.9 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 6.3-13.0 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 7.4-11.4 QG GLN 107 - QD1 LEU 418 far 0 100 0 - 8.6-13.6 Violated in 2 structures by 0.02 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 4.06 A increased from 3.83 A): 1 out of 18 assignments used, quality = 0.91: HA ALA 115 + QD2 LEU 118 OK 91 93 98 100 1.8-4.0 3942/2.1=86, 3888/2.1=59, 586/3916=37, 3.0/3917=35...(23) QA GLY 121 - QD2 LEU 118 far 3 68 5 - 3.9-6.1 HA GLN 105 - QD2 LEU 418 far 2 76 3 - 3.4-17.1 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 4.5-7.5 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 5.0-15.1 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.3-7.0 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 5.4-8.0 HA ALA 115 - QD2 LEU 418 far 0 93 0 - 5.9-11.7 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.0-8.7 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 6.3-17.9 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 7.4-14.3 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 7.6-18.0 HA ALA 116 - QD2 LEU 418 far 0 68 0 - 7.9-10.9 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 8.1-11.7 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.6-12.0 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 8.6-11.7 HA GLN 91 - QD2 LEU 118 far 0 85 0 - 9.7-14.9 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 9.9-13.5 Violated in 4 structures by 0.04 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.96 A increased from 3.96 A): 1 out of 17 assignments used, quality = 0.79: HA VAL 104 + QD2 LEU 118 OK 79 89 90 99 2.8-5.2 3586/3.1=61, ~3593=55, 3941/2.1=54, 488/3914=53...(13) QA GLY 128 - QD2 LEU 118 far 7 73 10 - 2.5-13.9 HA3 GLY 94 - QD2 LEU 418 far 2 68 3 - 4.8-18.4 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 5.5-13.7 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 5.8-7.7 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.0-8.4 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 6.7-12.3 HA VAL 104 - QD2 LEU 418 far 0 89 0 - 7.0-15.6 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 7.4-13.5 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 7.7-10.0 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 8.4-22.6 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 8.6-13.6 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 8.8-13.0 HD3 PRO 98 - QD2 LEU 418 far 0 81 0 - 8.9-21.2 HD3 PRO 112 - QD2 LEU 418 far 0 99 0 - 9.2-13.3 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 9.2-17.1 HA2 GLY 110 - QD2 LEU 418 far 0 100 0 - 9.3-14.8 Violated in 3 structures by 0.02 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 = 0.68: HD2 PRO 109 + QD2 LEU 118 OK 68 76 90 100 2.0-5.4 3940/2.1=99, ~3670=79, ~3685=63, 3.0/3689=48...(14) HD2 PRO 109 - QD2 LEU 418 far 0 76 0 - 6.2-15.4 Violated in 2 structures by 0.02 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.68: HD2 PRO 109 + QD1 LEU 118 OK 68 76 90 99 1.8-4.0 3675=61, 1.8/3670=59, 3.0/3685=37, 3.6/3924=36...(15) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 8.4-13.3 Violated in 3 structures by 0.03 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 15 assignments used, quality = 0.85: HA VAL 104 + QD1 LEU 118 OK 85 99 93 92 1.6-3.9 3586/3.1=38, 3588/3936=28, ~3593=28, 488/3919=26...(13) HA3 GLY 94 - QD1 LEU 418 far 5 100 5 - 3.5-16.9 HA GLU 113 - QD1 LEU 418 far 2 99 3 - 3.8-13.9 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 5.3-9.2 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 5.8-8.3 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 7.0-13.0 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 7.1-11.7 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.7-10.4 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 8.1-16.1 HD3 PRO 112 - QD1 LEU 418 far 0 92 0 - 8.2-13.3 HA LEU 62 - QD1 LEU 418 far 0 97 0 - 8.4-13.3 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 8.8-12.7 HA VAL 104 - QD1 LEU 418 far 0 99 0 - 9.1-13.6 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 9.2-12.5 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.5-12.5 Violated in 2 structures by 0.03 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 15 assignments used, quality = 0.83: HA ALA 115 + QD1 LEU 118 OK 83 99 88 96 1.6-3.6 3937/2.1=47, 3888/2.1=43, 3884=27, 586/3921=21...(22) HA ALA 116 - QD1 LEU 118 far 2 83 3 - 3.1-7.2 HA GLN 105 - QD1 LEU 118 far 2 60 3 - 3.2-5.3 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.3-6.4 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 5.4-15.9 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 5.9-13.9 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 6.3-16.9 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 6.4-12.0 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.1-12.2 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 7.1-10.3 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 7.2-16.1 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 7.6-16.1 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 8.2-11.5 QA GLY 127 - QD1 LEU 418 far 0 76 0 - 9.3-22.1 HA LEU 89 - QD1 LEU 418 far 0 98 0 - 9.4-13.3 Violated in 4 structures by 0.02 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 119 + HG LEU 118 far 10 100 10 - 3.1-6.4 Violated in 17 structures by 1.19 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 4.94 A increased from 3.95 A): 1 out of 6 assignments used, quality = 0.37: HB3 ARG 103 + HA VAL 119 OK 37 85 90 48 1.7-5.0 3556/4006=32, 5.2/3946=22, 3556/3946=3 HG LEU 96 - HA VAL 119 far 4 76 5 - 4.5-7.8 HG LEU 96 - HA VAL 419 far 0 76 0 - 5.9-14.5 HB3 GLU 113 - HA VAL 419 far 0 81 0 - 7.7-20.2 HB2 ARG 124 - HA VAL 119 far 0 100 0 - 7.9-11.5 HB3 PRO 109 - HA VAL 119 far 0 97 0 - 8.6-11.0 Violated in 2 structures by 0.01 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.24: HG12 ILE 100 + HA VAL 119 OK 24 100 25 97 3.3-6.8 3953/3958=63, 2.1/2730=61, 3468/3947=42, 3469/3948=36...(6) HB3 LEU 122 - HA VAL 119 far 15 99 15 - 4.0-6.5 QB ALA 63 - HA VAL 419 far 0 63 0 - 8.0-15.9 HG12 ILE 100 - HA VAL 419 far 0 100 0 - 8.2-13.8 Violated in 14 structures by 0.56 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.58 A increased from 3.18 A): 3 out of 13 assignments used, quality = 0.77: QQG VAL 104 + HA VAL 119 OK 45 71 93 68 2.0-3.7 3591/3947=23, 5.2/3944=21, ~3955=20, 3592/3948=16...(7) QG2 ILE 100 + HA VAL 119 OK 43 100 58 74 2.3-4.5 3.2/3945=37, 3.0/2730=30, 1675/616=25, ~3953=16...(6) QD1 LEU 122 + HA VAL 119 OK 27 63 50 85 1.7-4.3 4006=44, 2.1/4002=33, 3.1/1882=32, 4.8/616=27...(6) QD2 LEU 122 - HA VAL 119 far 6 60 10 - 2.2-6.1 QD1 ILE 100 - HA VAL 119 far 0 89 0 - 3.8-5.0 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 4.4-6.0 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 5.4-13.2 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 5.9-8.5 QQG VAL 104 - HA VAL 419 far 0 71 0 - 6.6-10.7 QD1 ILE 100 - HA VAL 419 far 0 89 0 - 6.7-9.6 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 8.1-14.3 QG2 ILE 100 - HA VAL 419 far 0 100 0 - 9.3-10.6 QD1 LEU 122 - HA VAL 419 far 0 63 0 - 9.6-12.7 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 = 0.82: QD1 LEU 96 + HA VAL 119 OK 82 99 83 100 3.0-5.7 3319/3958=89, 1754/3.2=68, 2.1/3948=65, ~3949=58...(13) QD1 LEU 96 - HA VAL 419 far 0 99 0 - 5.8-11.4 Violated in 4 structures by 0.10 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 = 0.77: QD2 LEU 96 + HA VAL 119 OK 77 99 78 100 3.8-6.5 1744/3958=96, 1753/3.2=93, 2.1/3947=89, ~3951=71...(15) QD2 LEU 96 - HA VAL 419 far 0 99 0 - 6.3-10.7 Violated in 9 structures by 0.23 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QG1 VAL 119 OK 95 100 95 100 1.4-3.4 1744=92, 2.1/3951=67, 1753/2.1=61, 2.1/3952=42...(13) QD2 LEU 96 - QG1 VAL 419 far 0 100 0 - 3.8-7.7 Violated in 2 structures by 0.01 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 419 far 0 100 0 - 4.3-8.8 QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.4-9.1 Violated in 20 structures by 2.48 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 1.3-3.0 3319=87, 2.1/3949=62, 2.1/3952=39, ~1753=32...(12) QD1 LEU 96 - QG1 VAL 419 far 0 99 0 - 3.4-7.7 Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 4.28 A increased from 3.43 A): 1 out of 7 assignments used, quality = 0.79: HG LEU 96 + QG1 VAL 119 OK 79 85 93 100 1.8-4.4 2.1/3951=93, 2.1/3949=92, 3956/2.1=83, ~1753=57...(8) HG LEU 96 - QG1 VAL 419 poor 17 85 20 - 3.3-10.4 HG2 ARG 103 - QG1 VAL 119 far 4 78 5 - 3.6-7.1 HB2 LEU 122 - QG1 VAL 119 far 2 99 3 - 4.0-6.8 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 7.0-13.4 HG2 ARG 103 - QG1 VAL 419 far 0 78 0 - 8.7-14.9 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 9.2-11.1 Violated in 3 structures by 0.05 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.63 A increased from 3.90 A): 1 out of 6 assignments used, quality = 0.88: HG12 ILE 100 + QG1 VAL 119 OK 88 100 90 97 1.9-4.8 3945/3958=63, 3468/3951=62, 3469/3949=55, ~2730=37...(7) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.1-7.7 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 5.2-11.1 HG12 ILE 100 - QG1 VAL 419 far 0 100 0 - 5.8-10.4 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 8.1-10.9 QG ARG 66 - QG1 VAL 419 far 0 93 0 - 9.2-15.1 Violated in 2 structures by 0.01 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 0 out of 17 assignments used, quality = 0.00: HB VAL 104 - QG2 VAL 119 poor 11 95 30 38 3.3-5.4 3589/1754=28, ~3946=13 QB ARG 123 - QG2 VAL 119 far 6 81 8 - 3.3-5.8 HB3 GLN 101 - QG2 VAL 419 lone 4 100 50 8 2.2-13.9 3513/1754=5, 4.5/3978=2 HG LEU 122 - QG2 VAL 119 far 2 87 3 - 3.9-6.5 HG LEU 118 - QG2 VAL 119 far 2 87 3 - 3.9-7.5 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 4.1-8.3 HB2 LEU 93 - QG2 VAL 419 far 0 78 0 - 6.6-11.9 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.7-10.8 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 6.9-12.7 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 7.0-10.6 HB2 GLU 53 - QG2 VAL 419 far 0 81 0 - 7.4-11.8 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.5-10.1 QB ARG 123 - QG2 VAL 419 far 0 81 0 - 7.7-11.1 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 7.9-12.7 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 8.0-11.1 HB2 LEU 65 - QG2 VAL 419 far 0 99 0 - 8.9-14.5 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.21: HG LEU 96 + QG2 VAL 119 OK 21 85 25 100 2.1-5.8 2.1/1753=77, 3952/2.1=59, 2.1/1754=57, ~3951=49...(10) HG LEU 96 - QG2 VAL 419 far 8 85 10 - 1.7-10.3 HG2 ARG 103 - QG2 VAL 119 far 2 78 3 - 3.9-7.8 HB2 LEU 122 - QG2 VAL 119 far 0 99 0 - 4.1-6.2 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 6.7-15.1 HB2 LEU 122 - QG2 VAL 419 far 0 99 0 - 8.0-12.7 HG2 GLN 91 - QG2 VAL 419 far 0 89 0 - 8.4-13.7 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.4-12.4 Violated in 16 structures by 0.70 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 2.7-4.7 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(9) HB2 ASP 120 - QG2 VAL 419 far 2 89 3 - 4.5-12.3 QB TYR 52 - QG2 VAL 119 far 0 100 0 - 5.7-8.1 QB TYR 52 - QG2 VAL 419 far 0 100 0 - 5.8-8.7 Violated in 4 structures by 0.07 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 99 1.9-3.0 3.2=93, 3.0/3969=51, 3947/3319=22, ~3979=21...(10) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 7.8-10.0 Violated in 3 structures by 0.01 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.84 A increased from 3.61 A): 2 out of 8 assignments used, quality = 0.94: HA ALA 116 + QG1 VAL 119 OK 91 98 95 98 1.5-3.9 3883=68, 1759/2.1=52, 624/4.1=41, 117/174=38...(9) HA ALA 115 + QG1 VAL 119 OK 37 81 58 80 2.8-4.7 3883=29, 5.4/3883=21, 584/1312=21, 8121/8239=20...(10) HA ALA 116 - QG1 VAL 419 far 7 98 8 - 3.0-9.0 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 5.0-15.2 HA ALA 115 - QG1 VAL 419 far 0 81 0 - 6.4-9.7 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 7.6-9.7 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 8.7-10.8 HA LEU 89 - QG1 VAL 419 far 0 83 0 - 9.0-11.7 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 6 assignments used, quality = 0.00: HA ALA 116 + HB VAL 119 far 12 98 13 - 2.2-6.5 HA ALA 115 + HB VAL 119 far 0 81 0 - 3.9-7.8 HA ALA 116 + HB VAL 419 far 0 98 0 - 4.4-12.1 HD2 PRO 98 + HB VAL 419 far 0 87 0 - 4.5-17.4 HD2 PRO 98 + HB VAL 119 far 0 87 0 - 8.0-12.4 HA ALA 115 + HB VAL 419 far 0 81 0 - 8.1-13.1 Violated in 16 structures by 0.63 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 3.4-4.4 616=99, 3995/4006=63, 594/3.6=62, 592/621=61...(11) HE21 GLN 101 - HA VAL 419 far 6 60 10 - 4.2-17.2 HE21 GLN 101 - HA VAL 119 far 0 60 0 - 6.1-9.3 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 2.6-2.8 3.0=100 H VAL 119 - HA VAL 419 far 0 100 0 - 8.9-13.7 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 - 7.5-15.1 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 8 assignments used, quality = 0.29: HE22 GLN 59 + HB VAL 419 OK 29 90 35 90 2.5-13.6 3976/2.1=69, 627/4.0=46, 3972/2.1=43 HZ PHE 92 - HB VAL 119 far 2 99 3 - 4.0-7.4 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 4.9-8.1 HE22 GLN 59 - HB VAL 119 far 0 90 0 - 5.2-10.5 HZ PHE 92 - HB VAL 419 far 0 99 0 - 6.2-10.7 QD PHE 92 - HB VAL 119 far 0 83 0 - 6.8-8.8 QD PHE 92 - HB VAL 419 far 0 83 0 - 7.3-10.0 HE22 GLN 64 - HB VAL 419 far 0 65 0 - 9.6-18.0 Violated in 17 structures by 5.27 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 2.1-3.6 1309=90, 1312/2.1=81, 3979/2.1=66, 599/4.3=42...(9) H VAL 119 - HB VAL 419 far 0 100 0 - 7.2-13.1 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 3 assignments used, quality = 0.92: H ASP 120 + HB VAL 119 OK 92 95 98 100 2.5-4.3 4.3=98, 3981/2.1=80, 599/3967=65, ~1761=40...(8) H ASP 120 - HB VAL 419 far 0 95 0 - 5.9-14.1 H ALA 55 - HB VAL 419 far 0 100 0 - 9.2-15.2 Violated in 2 structures by 0.01 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 1.3-3.0 1312=96, 1309/2.1=47, 3.0/3958=46, 3979/2.1=44...(12) H VAL 119 - QG1 VAL 419 far 0 99 0 - 5.9-10.3 H GLY 128 - QG1 VAL 119 far 0 60 0 - 7.5-15.9 H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.1-11.9 H GLN 91 - QG1 VAL 419 far 0 99 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 4.18 A increased from 3.94 A): 1 out of 3 assignments used, quality = 0.90: H ASP 120 + QG1 VAL 119 OK 90 95 95 100 2.1-4.2 4.1=100 H ASP 120 - QG1 VAL 419 far 0 95 0 - 5.7-11.3 H ALA 55 - QG1 VAL 419 far 0 100 0 - 8.7-12.4 Violated in 2 structures by 0.01 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.61: HE22 GLN 59 + QG1 VAL 419 OK 40 99 48 85 1.3-10.7 3976/2.1=47, 3966/2.1=40, 627/1312=35, 3353/3319=14...(7) HZ PHE 92 + QG1 VAL 119 OK 34 92 38 99 2.5-4.7 174=92, 2.2/3973=49, 168/2133=30, ~3977=22...(9) H LEU 96 - QG1 VAL 419 poor 11 63 45 38 2.1-10.5 1188/3319=17, 3976/2.1=11, 1189/1744=9, ~1760=5 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 4.1-6.8 H LEU 96 - QG1 VAL 119 far 0 63 0 - 4.4-7.4 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 4.4-7.4 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 4.5-7.6 QD PHE 92 - QG1 VAL 119 far 0 97 0 - 4.7-6.0 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 5.6-7.4 H PHE 50 - QG1 VAL 419 far 0 96 0 - 9.6-15.3 Violated in 7 structures by 0.12 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 4.28 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.87: QE PHE 92 + QG1 VAL 119 OK 87 99 88 100 3.1-4.4 163=89, 2.2/174=88, 3977/2.1=44, 165/3951=40...(9) QE PHE 92 - QG1 VAL 419 far 0 99 0 - 4.7-6.6 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 8.1-15.1 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 8.7-15.0 Violated in 4 structures by 0.09 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.29: QE TYR 52 + QG2 VAL 419 OK 29 96 35 87 3.5-6.3 3975/2.1=49, 230/2131=45, 48/2145=24, 2160/2156=23...(6) QE TYR 52 - QG2 VAL 119 far 12 96 13 - 3.8-5.7 Violated in 7 structures by 0.61 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 1 out of 2 assignments used, quality = 0.31: QE TYR 52 + QG1 VAL 419 OK 31 96 33 100 3.8-7.7 3974/2.1=94, 239/3319=69, 230/2133=60, 240/1744=41...(6) QE TYR 52 - QG1 VAL 119 far 10 96 10 - 4.7-7.0 Violated in 7 structures by 0.70 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.36: HE22 GLN 59 + QG2 VAL 419 OK 36 99 43 86 1.4-10.1 3966/2.1=52, 627/3.9=39, 3972/2.1=38, 6.9/841=17 HE22 GLN 59 - QG2 VAL 119 far 10 99 10 - 3.6-7.1 H LEU 96 - QG2 VAL 419 poor 8 63 45 28 3.3-10.3 3.0/1760=12, 3972/2.1=10, 4.9/1754=5, 7.8/1758=2 HZ PHE 92 - QG2 VAL 119 far 5 92 5 - 3.9-5.8 HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 4.9-7.8 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 5.2-7.4 H LEU 96 - QG2 VAL 119 far 0 63 0 - 5.5-7.7 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.7-8.0 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 6.4-7.7 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 9.6-13.9 Violated in 16 structures by 3.63 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 5.50 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.87: QE PHE 92 + QG2 VAL 119 OK 87 100 88 100 3.9-5.8 163/2.1=96, ~174=83, 3349/1753=53, 156/2131=47...(10) QE PHE 92 - QG2 VAL 419 poor 20 100 20 - 4.9-6.8 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 7.8-11.3 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.2-11.6 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.7-14.2 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 9.2-14.0 Violated in 3 structures by 0.03 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 6 assignments used, quality = 0.95: H LEU 122 + QG2 VAL 119 OK 95 100 95 100 4.3-5.0 616/3.2=74, 1328/2.1=66, 594/806=66, 614/1761=57...(9) HE21 GLN 101 - QG2 VAL 419 poor 8 60 50 25 1.9-12.6 4.5/3955=19, 1201/1754=4, 1658/8.5=2 HE21 GLN 101 - QG2 VAL 119 far 8 60 13 - 4.5-8.0 HE21 GLN 64 - QG2 VAL 419 far 0 100 0 - 6.9-14.4 H LEU 122 - QG2 VAL 419 far 0 100 0 - 8.8-11.8 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.8-14.2 Violated in 4 structures by 0.02 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.97: H VAL 119 + QG2 VAL 119 OK 97 100 98 100 1.9-3.7 1312/2.1=84, 3.9=82, 1309/2.1=70, 599/806=52...(14) H VAL 119 - QG2 VAL 419 far 0 100 0 - 6.7-9.7 Violated in 4 structures by 0.02 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.94: H ASP 120 + QG2 VAL 119 OK 94 95 100 100 1.4-3.1 806=95, 3968/2.1=61, 3.0/1761=56, 599/3979=55...(12) H ASP 120 - QG2 VAL 419 far 0 95 0 - 5.5-10.6 H ALA 55 - QG2 VAL 419 far 0 100 0 - 6.5-11.6 H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.5-12.2 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 2.6-2.9 2.5=100 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 5.6-13.2 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 6.9-12.2 H LEU 122 - QA GLY 106 far 0 70 0 - 7.4-10.7 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 7.5-20.4 HE21 GLN 64 - QA GLY 421 far 0 100 0 - 7.6-22.1 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 8.0-18.4 HE21 GLN 101 - QA GLY 406 far 0 39 0 - 9.2-18.1 HE21 GLN 59 - QA GLY 406 far 0 33 0 - 9.7-21.8 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 9 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 - 4.9-5.6 H VAL 104 - QA GLY 121 far 0 99 0 - 5.9-9.3 H VAL 104 - QA GLY 421 far 0 99 0 - 7.4-19.8 H GLY 121 - QA GLY 106 far 0 69 0 - 7.9-12.4 H GLY 121 - QA GLY 406 far 0 69 0 - 8.1-22.3 H ALA 115 - QA GLY 121 far 0 71 0 - 9.1-10.9 H ALA 115 - QA GLY 106 far 0 43 0 - 9.3-11.7 H ALA 115 - QA GLY 406 far 0 43 0 - 9.4-18.2 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.77 A increased from 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.1-2.7 1326=86, 1327/1.8=66, 1324/3.0=64, 3995/3.1=48...(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 5 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.4-3.7 4.0=99 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 9.4-21.5 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 9.6-21.4 HE21 GLN 101 - HB3 LEU 122 far 0 85 0 - 9.9-13.7 H GLY 57 - HB3 LEU 422 far 0 73 0 - 9.9-17.7 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 1.8-3.2 1324=99, 1326/3.0=74, 3995/2.1=63, 3991/2.1=62...(14) HE21 GLN 59 - HG LEU 422 far 0 57 0 - 7.0-21.1 HE21 GLN 101 - HG LEU 422 far 0 65 0 - 7.7-20.9 HE21 GLN 59 - HG LEU 122 far 0 57 0 - 8.9-16.7 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.2-13.5 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 = 0.59: H ARG 123 + HG LEU 122 OK 59 60 98 100 1.8-5.0 593/1324=83, 3992/2.1=81, 5.4=78, 1881/3.0=65...(16) H LEU 118 - HG LEU 122 far 0 100 0 - 6.7-9.5 Violated in 1 structures by 0.01 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 5.4-16.5 H ALA 115 + HG LEU 122 far 0 95 0 - 9.0-14.2 Violated in 20 structures by 5.41 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.13 A increased from 3.89 A): 1 out of 7 assignments used, quality = 0.97: H LEU 122 + QD2 LEU 122 OK 97 100 98 100 1.7-4.2 1324/2.1=93, 1326/3.1=80, 2.9/565=75, 3995/2.1=73...(18) HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 6.7-18.1 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 7.0-18.3 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.4-12.7 H PHE 47 - QD2 LEU 86 far 0 78 0 - 8.6-13.8 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.9-14.9 H LEU 122 - QD2 LEU 422 far 0 100 0 - 10.0-17.0 Violated in 3 structures by 0.01 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.73 A increased from 4.21 A): 1 out of 10 assignments used, quality = 0.51: H ARG 123 + QD2 LEU 122 OK 51 60 85 100 2.1-5.1 5.1=80, 3.6/565=79, 3989/2.1=70, 593/3991=66...(16) H GLN 82 - QD2 LEU 386 far 5 65 8 - 3.6-8.0 H GLN 82 - QD2 LEU 86 far 2 65 3 - 4.2-7.5 H LEU 118 - QD2 LEU 122 far 0 100 0 - 5.5-9.9 H ALA 43 - QD2 LEU 86 far 0 48 0 - 6.3-11.9 H ARG 123 - QD2 LEU 422 far 0 60 0 - 8.7-16.5 H LEU 118 - QD2 LEU 422 far 0 100 0 - 9.2-17.0 H ALA 43 - QD2 LEU 386 far 0 48 0 - 9.5-15.5 H GLU 114 - QD2 LEU 386 far 0 77 0 - 9.7-12.6 H GLU 114 - QD2 LEU 122 far 0 100 0 - 10.0-14.9 Violated in 3 structures by 0.07 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.96: H ARG 103 + QD1 LEU 122 OK 92 99 98 95 2.2-4.4 3560/4007=55, 3568/3543=47, 3566/3556=36, 235/4038=30...(8) H ILE 100 + QD1 LEU 122 OK 49 100 65 76 3.3-6.7 3.0/4005=74, 3495/431=4, 224/1193=2 H ILE 100 - QD1 LEU 422 far 0 100 0 - 7.4-15.5 H ARG 103 - QD1 LEU 422 far 0 99 0 - 9.1-16.6 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 4.00 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 1.9-4.1 1324/2.1=87, 1326/4014=83, 3991/2.1=66, 1327/4013=60...(17) H LEU 122 - QD1 LEU 422 far 0 97 0 - 8.7-15.6 Violated in 2 structures by 0.01 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 4 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 0 99 0 - 4.3-14.9 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.3-11.9 H ALA 115 + QD1 LEU 422 far 0 95 0 - 8.9-15.7 H GLY 128 + QD1 LEU 422 far 0 99 0 - 9.7-21.9 Violated in 20 structures by 4.35 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 - 4.8-8.6 H SER 79 + QD2 LEU 386 far 0 100 0 - 6.9-10.3 H LEU 68 + QD2 LEU 386 far 0 60 0 - 8.3-12.1 H LEU 68 + QD2 LEU 86 far 0 60 0 - 8.4-12.5 Violated in 20 structures by 2.11 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 4 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 - 5.0-7.8 HG12 ILE 100 - HB2 LEU 422 far 0 100 0 - 9.5-16.7 QB ALA 63 - HB2 LEU 422 far 0 65 0 - 9.6-19.9 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 4 assignments used, quality = 0.99: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 - HB3 LEU 122 far 0 81 0 - 3.3-6.1 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 8.5-12.0 HG LEU 96 - HB3 LEU 422 far 0 83 0 - 9.7-18.0 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.98: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.6-3.0 3.0=100 HB3 ARG 103 - HB3 LEU 122 far 10 65 15 - 3.0-5.8 HB3 GLU 125 - HB3 LEU 122 far 2 99 3 - 3.4-7.8 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 6.0-10.4 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.4-11.9 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 8.7-22.4 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.2-2.7 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.3-10.7 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 5.17 A increased from 4.14 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + HG LEU 122 OK 100 100 100 100 2.1-5.0 4006/2.1=96, 616/1324=79, 1882/3.0=71, 621/1318=46 Violated in 4 structures by 0.01 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 5.23 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.74: QA GLY 121 + HG LEU 122 OK 74 78 95 100 3.7-5.2 2.5/1324=99, 3607=86, 2.5/1318=67, ~3995=67...(17) QA GLY 127 - HG LEU 122 far 9 95 10 - 3.2-13.4 QA GLY 106 - HG LEU 122 far 0 100 0 - 5.4-10.3 HA ALA 115 - HG LEU 122 far 0 87 0 - 6.4-12.1 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.1-12.3 Violated in 2 structures by 0.03 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 103 + HG LEU 122 far 7 96 8 - 4.2-7.2 HA LEU 118 + HG LEU 122 far 5 100 5 - 4.5-8.0 HA2 GLY 57 + HG LEU 422 far 0 93 0 - 6.1-16.3 HA2 GLY 57 + HG LEU 122 far 0 93 0 - 6.2-19.1 HA GLU 60 + HG LEU 422 far 0 60 0 - 9.0-20.9 Violated in 17 structures by 0.94 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 4.04 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.66: HA ILE 100 + QD1 LEU 122 OK 66 96 85 81 1.7-4.2 425=33, 3461/4007=26, 3455/3543=20, 3548/4038=19...(8) QA GLY 121 - QD1 LEU 122 far 6 78 8 - 3.2-5.6 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.5-9.3 QA GLY 121 - QD1 LEU 422 far 0 78 0 - 7.7-15.9 HA ILE 100 - QD1 LEU 422 far 0 96 0 - 9.3-14.6 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 9.8-17.9 Violated in 6 structures by 0.11 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 4.03 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.80: HA VAL 119 + QD1 LEU 122 OK 80 100 90 89 1.7-4.3 4002/2.1=45, 1882/3.1=43, 616/3995=41, 3944/3556=17...(6) HA VAL 119 - QD1 LEU 422 far 0 100 0 - 9.6-12.7 Violated in 3 structures by 0.05 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.98: QD ARG 103 + QD1 LEU 122 OK 98 100 100 99 1.9-4.0 4008/2.1=62, 3.3/3543=42, 3546=40, 3.3/3556=31...(16) QD ARG 124 - QD1 LEU 422 far 0 87 0 - 5.4-18.6 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 5.6-9.2 HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.8-9.0 HD3 PRO 97 - QD1 LEU 422 far 0 100 0 - 7.9-14.7 QD ARG 103 - QD1 LEU 422 far 0 100 0 - 9.3-15.5 Violated in 1 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 4.29 A increased from 3.61 A): 1 out of 12 assignments used, quality = 0.91: QD ARG 103 + QD2 LEU 122 OK 91 100 93 98 1.8-4.2 4007/2.1=78, ~3543=31, 3546=24, 2.5/4036=22...(15) HA LEU 73 - QD2 LEU 86 far 5 72 8 - 4.2-7.6 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 5.6-8.8 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 5.7-18.9 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 6.1-10.4 HD2 ARG 70 - QD2 LEU 386 far 0 62 0 - 6.4-10.6 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 6.9-10.4 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 7.5-10.3 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 7.6-16.9 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 8.0-14.0 HD3 PRO 97 - QD2 LEU 422 far 0 97 0 - 8.5-15.5 QD ARG 103 - QD2 LEU 422 far 0 100 0 - 9.4-17.1 Violated in 4 structures by 0.04 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 12 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 1.9-3.1 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.0-8.4 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 4.3-8.4 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 4.6-7.9 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 5.2-10.0 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 5.8-10.3 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 7.8-11.9 HG12 ILE 100 - QD2 LEU 422 far 0 100 0 - 9.0-15.8 QB ALA 63 - QD2 LEU 422 far 0 65 0 - 9.1-17.3 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.4-13.8 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 1 out of 22 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 far 10 83 13 - 1.8-5.7 HB3 GLU 81 - QD2 LEU 386 far 4 78 5 - 2.5-7.4 HB3 GLU 125 - QD2 LEU 122 far 0 100 0 - 3.0-7.6 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.2-9.0 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 4.8-10.7 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 4.9-8.8 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 5.7-20.2 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 5.8-10.0 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 6.1-11.8 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 6.2-9.2 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.5-10.5 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 6.9-12.4 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.0-9.5 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 7.4-11.8 HB3 GLU 113 - QD2 LEU 422 far 0 87 0 - 8.2-21.4 HB2 LEU 93 - QD2 LEU 422 far 0 99 0 - 8.5-18.9 HB2 LEU 93 - QD2 LEU 386 far 0 76 0 - 8.7-13.5 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 8.9-15.7 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 9.0-14.4 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 9.3-12.4 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.6-13.6 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): 1 out of 12 assignments used, quality = 0.96: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 2.1-3.2 3.1=100 HG2 ARG 103 - QD2 LEU 122 poor 20 65 30 - 2.3-5.4 HB2 LYS 80 - QD2 LEU 386 far 3 69 5 - 2.2-10.2 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 4.1-8.7 QB ARG 66 - QD2 LEU 386 far 0 78 0 - 4.6-8.2 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 6.1-12.6 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 6.4-12.4 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 6.5-11.9 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 7.3-10.0 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 8.6-16.6 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.8-14.5 HG2 ARG 103 - QD2 LEU 422 far 0 65 0 - 8.9-18.6 Violated in 0 structures by 0.00 A. Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 1 out of 6 assignments used, quality = 0.99: HB3 LEU 122 + QD1 LEU 122 OK 99 100 100 99 2.1-2.9 3.1=88, 1.8/4014=78, 1327/3995=24, ~565=19...(10) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 3.4-7.0 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.8-10.9 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 6.3-14.4 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 8.1-15.5 HG12 ILE 100 - QD1 LEU 422 far 0 99 0 - 8.6-14.2 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 7 assignments used, quality = 0.78: HB2 LEU 122 + QD1 LEU 122 OK 78 85 98 94 1.9-2.6 3.1=58, 1.8/4013=52, 1326/3995=23, 570/2.1=19...(13) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.2-10.1 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 7.3-15.0 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 8.1-12.9 HB2 LEU 122 - QD1 LEU 422 far 0 85 0 - 9.1-14.7 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 9.6-13.1 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 9.9-13.7 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 14 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 32 65 70 69 1.6-3.7 1.8/3543=23, 3.3/4007=18, 3556=11, 2.9/4038=10...(12) HB VAL 104 - QD1 LEU 122 far 2 78 3 - 2.2-7.2 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.9-9.3 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.4-8.9 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 5.4-18.3 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.8-8.4 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 7.1-19.9 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 7.8-17.8 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 8.5-14.4 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 9.6-20.2 HB3 GLU 113 - QD1 LEU 122 far 0 71 0 - 9.6-15.3 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 9.7-14.8 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 10.0-15.3 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 6 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.6-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 4.2-10.1 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 8.5-13.1 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 8.6-18.6 QB ALA 63 - HG LEU 422 far 0 83 0 - 9.8-19.4 HG12 ILE 100 - HG LEU 422 far 0 99 0 - 9.9-17.7 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 far 2 76 3 - 4.0-8.7 QB ALA 102 + HG LEU 122 far 0 100 0 - 4.9-8.5 QB ALA 102 + HG LEU 422 far 0 100 0 - 6.2-20.7 QB ALA 55 + HG LEU 122 far 0 97 0 - 8.5-18.2 QB ALA 55 + HG LEU 422 far 0 97 0 - 9.0-19.0 Violated in 20 structures by 1.61 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 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 3.9-8.4 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.4-6.7 QD1 ILE 100 - HG LEU 422 far 0 97 0 - 7.8-12.8 QQG VAL 104 - HG LEU 422 far 0 100 0 - 8.6-13.5 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 9.7-14.8 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 1.9-3.1 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-2.9 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 4.9-8.1 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 5.1-8.2 QD1 ILE 100 - HB3 LEU 422 far 0 89 0 - 9.9-12.4 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 2 out of 9 assignments used, quality = 0.65: QD2 LEU 122 + HA ARG 123 OK 49 99 50 99 2.0-6.0 3992/3.0=56, 564/5.4=43, ~3989=35, 6.4=32...(17) QG2 ILE 100 + HA ARG 123 OK 30 71 48 90 1.7-6.3 4039/2.5=79, 1675/6.4=18, 1302/3.0=14, 625/1231=11...(7) QD1 ILE 100 - HA ARG 123 far 17 100 18 - 2.7-8.5 QD1 LEU 122 - HA ARG 123 far 2 99 3 - 4.5-6.1 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.6-9.8 QD1 LEU 122 - HA ARG 423 far 0 99 0 - 8.7-15.7 QD1 ILE 100 - HA ARG 423 far 0 100 0 - 8.9-12.5 QD2 LEU 122 - HA ARG 423 far 0 99 0 - 9.2-16.7 QG2 ILE 100 - HA ARG 423 far 0 71 0 - 9.2-12.9 Violated in 2 structures by 0.09 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 3.8-8.5 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 6.9-17.5 HG3 ARG 123 - QD ARG 423 far 0 100 0 - 7.3-12.5 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 9.7-16.0 HB2 LEU 62 - QD ARG 423 far 0 100 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.2 2.5=100 HB ILE 100 - QD ARG 123 far 0 97 0 - 3.5-7.2 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.2-7.4 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 4.7-8.2 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.2-9.7 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 6.3-16.4 HG2 ARG 123 - QD ARG 423 far 0 100 0 - 6.7-12.6 HB ILE 100 - QD ARG 423 far 0 97 0 - 7.4-11.6 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 8.0-15.4 HB3 ARG 124 - QD ARG 423 far 0 65 0 - 10.0-17.4 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 12 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.6 2.3=100 HB3 PRO 98 - QD ARG 423 far 5 90 5 - 2.3-18.2 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 4.7-14.4 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 5.1-8.6 HB2 GLU 53 - QD ARG 423 far 0 100 0 - 5.6-13.1 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.6-13.1 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 6.4-16.5 HB VAL 104 - QD ARG 123 far 0 99 0 - 7.4-9.7 QB ARG 123 - QD ARG 423 far 0 100 0 - 7.8-13.1 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 8.2-12.1 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 8.2-15.6 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 0 out of 2 assignments used, quality = 0.00: QG2 VAL 119 + QD ARG 123 far 12 99 13 - 3.2-4.9 QG2 VAL 119 + QD ARG 423 far 0 99 0 - 6.6-9.4 Violated in 18 structures by 0.74 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.99 A increased from 4.20 A): 3 out of 8 assignments used, quality = 0.95: QD1 ILE 100 + QD ARG 123 OK 84 97 88 99 1.7-5.1 2729=97, ~4039=58, 631/2.5=13, ~625=12...(9) QD2 LEU 122 + QD ARG 123 OK 46 100 48 96 3.6-7.8 3992/4041=52, 564/6.4=42, 6.4/1235=38, 7.7=27...(11) QD1 LEU 122 + QD ARG 123 OK 43 100 45 95 4.1-7.8 5.1/612=49, 6.4/1235=38, 4014/7.6=28, 4013/7.6=28...(12) QD1 ILE 100 - QD ARG 423 far 2 97 3 - 5.1-8.0 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 5.7-12.2 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 5.7-13.1 QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.3-7.8 QQG VAL 104 - QD ARG 423 far 0 100 0 - 7.3-10.6 Violated in 0 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.84 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.87: HA ASP 120 + QD ARG 123 OK 87 98 93 95 2.4-4.0 4031/2.3=54, 4032/2.5=53, 4035/2.5=49, 610/612=35...(6) HA GLU 125 - QD ARG 123 far 0 89 0 - 7.1-9.8 HA ASP 120 - QD ARG 423 far 0 98 0 - 8.1-13.3 Violated in 2 structures by 0.02 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 54 - QD ARG 423 poor 15 100 30 50 2.7-11.4 4.4/4042=30, 2190/4040=29 HG2 PRO 97 - QD ARG 123 poor 8 81 30 33 3.3-8.1 3385/2729=33 QG GLU 54 - QD ARG 123 far 2 100 3 - 3.2-8.7 HG2 PRO 58 - QD ARG 123 far 2 100 3 - 3.9-10.9 HB VAL 119 - QD ARG 123 far 0 99 0 - 4.4-7.4 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 4.5-10.9 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 5.9-11.4 HB VAL 119 - QD ARG 423 far 0 99 0 - 7.9-12.7 Violated in 7 structures by 0.40 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 1.9-2.6 2.3=100 QD ARG 123 - QB ARG 423 far 0 100 0 - 7.8-13.1 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 3 assignments used, quality = 0.96: HA ASP 120 + QB ARG 123 OK 96 100 98 99 1.9-4.0 4027/2.3=68, 4035/2.5=63, 4032/2.5=62, 610/3.4=53 HA GLU 125 - QB ARG 123 far 0 60 0 - 5.4-7.7 HA ASP 120 - QB ARG 423 far 0 100 0 - 9.0-14.1 Violated in 1 structures by 0.04 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 1 out of 7 assignments used, quality = 0.35: HA ASP 120 + HG3 ARG 123 OK 35 100 35 99 1.9-5.7 4035/1.8=76, 4027/2.5=76, 4031/2.5=70, 610/4043=45 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 4.6-9.5 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 6.2-21.3 HA GLU 125 - HG3 ARG 123 far 0 76 0 - 7.3-9.7 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 7.9-13.6 HA GLU 125 - HG3 ARG 403 far 0 72 0 - 9.2-26.6 HA ASP 120 - HG3 ARG 423 far 0 100 0 - 10.0-16.6 Violated in 12 structures by 0.52 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.97: HA ARG 123 + HG3 ARG 123 OK 97 100 98 100 2.2-3.0 1232=100, 1231/1.8=72, 1235/2.5=49, 3.0/4043=43...(12) HA LEU 122 - HG3 ARG 103 far 0 83 0 - 3.9-6.5 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 4.7-7.1 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 4.7-8.5 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 8.5-11.5 HA ARG 123 - HG3 ARG 403 far 0 98 0 - 9.3-21.4 Violated in 1 structures by 0.01 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.69 A increased from 3.47 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-3.7 1231=100, 1232/1.8=83, 1235/2.5=53, 3.0/4044=52...(11) HA LEU 122 - HG2 ARG 103 far 0 80 0 - 4.5-8.2 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 4.9-6.7 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 6.1-10.2 HA PRO 75 - HG LEU 386 far 0 67 0 - 7.1-15.2 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.4-11.2 HA ARG 123 - HG2 ARG 403 far 0 96 0 - 8.6-20.9 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.7-13.8 HB2 SER 111 - HG LEU 386 far 0 71 0 - 9.1-12.0 Violated in 2 structures by 0.00 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 1 out of 7 assignments used, quality = 0.97: HA ASP 120 + HG2 ARG 123 OK 97 100 98 99 1.9-4.3 4032/1.8=76, 4031/2.5=71, 4027/2.5=70, 610/4044=47 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 5.6-10.5 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 6.1-21.1 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 7.0-9.9 HA GLU 125 - HG2 ARG 403 far 0 54 0 - 7.4-27.9 HA GLU 125 - HG2 ARG 103 far 0 54 0 - 8.2-15.0 HA ASP 120 - HG2 ARG 423 far 0 100 0 - 8.3-16.0 Violated in 1 structures by 0.02 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 4 out of 18 assignments used, quality = 0.94: QD1 LEU 122 + HG3 ARG 103 OK 77 97 85 94 1.7-3.6 4007/2.5=44, 3543/2.9=34, 4005/3549=26, 4038/1.8=26...(14) QD2 LEU 122 + HG3 ARG 103 OK 56 96 68 86 1.9-4.7 4008/2.5=38, ~4007=26, ~3543=19, ~3546=17...(13) QG2 ILE 100 + HG3 ARG 123 OK 26 71 48 77 1.8-5.6 4039/2.5=51, ~2729=19, 4021/1232=12, 625/1.8=12...(10) QD2 LEU 122 + HG3 ARG 123 OK 23 99 35 67 2.4-7.8 5.1/4043=21, 4021/1232=20, 1340/5.3=11, 564/6.9=11...(10) QG2 ILE 100 - HG3 ARG 103 poor 19 67 40 70 2.3-5.2 3.2/3549=34, ~3548=22, ~3455=14, ~3461=14...(7) QD1 ILE 100 - HG3 ARG 123 poor 17 100 30 58 1.9-7.2 2729/2.5=47, 631/1.8=10, ~625=6, ~3555=4 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 3.6-7.4 QQG VAL 104 - HG3 ARG 103 far 0 98 0 - 4.4-5.9 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 4.8-7.6 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.9-9.8 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 7.9-10.2 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 8.4-14.1 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 8.4-11.3 QD2 LEU 122 - HG3 ARG 423 far 0 99 0 - 8.4-15.8 QD1 ILE 100 - HG3 ARG 403 far 0 97 0 - 9.4-13.3 QG2 ILE 100 - HG3 ARG 403 far 0 67 0 - 9.6-14.5 QQG VAL 104 - HG3 ARG 403 far 0 98 0 - 9.8-12.3 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 9.9-13.1 Violated in 2 structures by 0.01 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 poor 11 74 33 45 1.6-5.6 3.1/4036=9, ~4007=8, ~4008=7, 448/2.9=7...(10) HB ILE 100 - HG3 ARG 103 far 0 93 0 - 2.7-6.6 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 3.5-9.2 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 3.6-7.5 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 4.1-8.0 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.5-8.1 HB3 ARG 124 - HG3 ARG 403 far 0 61 0 - 5.7-26.4 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 6.8-10.2 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.0-12.2 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 8.5-20.2 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 9.4-19.0 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 2 out of 21 assignments used, quality = 0.84: QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 LEU 122 + HG2 ARG 103 OK 53 97 60 91 1.7-4.3 4007/2.5=38, 3543/2.9=24, 4005/3548=23, 4036/1.8=22...(16) QD2 LEU 122 - HG2 ARG 103 poor 19 97 20 - 2.3-5.4 QD2 LEU 122 - HG2 ARG 123 poor 18 100 30 60 1.9-7.5 5.1/4044=19, 4021/1231=16, 1340/5.3=9, 564/6.9=9...(10) QD1 ILE 100 - HG2 ARG 123 poor 14 97 25 58 1.8-5.9 2729/2.5=40, 631=13, 3.0/625=10, ~3554=5...(6) QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 3.3-7.6 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 3.3-5.7 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 4.1-8.8 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 4.1-11.0 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.4-7.6 QG2 VAL 77 - HG LEU 386 far 0 75 0 - 6.3-12.7 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.4-8.6 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 7.1-10.3 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 7.9-14.3 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 8.3-15.5 QD1 ILE 100 - HG2 ARG 403 far 0 91 0 - 8.6-13.5 QD2 LEU 122 - HG2 ARG 403 far 0 97 0 - 8.9-18.6 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 9.1-12.3 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 0 out of 11 assignments used, quality = 0.00: QD2 LEU 122 - QB ARG 123 poor 19 85 23 - 2.5-6.4 QG2 ILE 100 - QB ARG 123 poor 16 95 25 68 1.8-5.2 ~2729=22, 1675/5.5=16, 625/2.5=13, 4021/2.5=13...(13) QD1 ILE 100 - QB ARG 123 far 7 99 8 - 2.9-6.7 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.4-6.6 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 5.9-14.2 QQG VAL 104 - QB ARG 123 far 0 92 0 - 6.0-8.4 QD1 ILE 100 - QB ARG 423 far 0 99 0 - 6.2-10.4 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 6.3-14.6 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 6.4-11.4 QQG VAL 104 - QB ARG 423 far 0 92 0 - 7.5-12.1 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.2-9.7 Violated in 3 structures by 0.07 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 2 assignments used, quality = 0.29: QE TYR 52 + QD ARG 423 OK 29 99 33 90 2.4-8.3 237/2729=65, 3974/1756=51, 2190/4028=42 QE TYR 52 - QD ARG 123 far 10 99 10 - 4.4-7.5 Violated in 20 structures by 1.95 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 3 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 3.4-4.6 4044/2.5=81, 4043/2.5=75, 612=75, 3.0/1235=74...(18) H LEU 118 - QD ARG 123 far 0 99 0 - 8.5-10.0 H ARG 123 - QD ARG 423 far 0 76 0 - 9.3-13.7 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): 0 out of 4 assignments used, quality = 0.00: H ALA 55 - QD ARG 423 poor 13 97 28 49 4.1-13.1 4.4/4028=48 H ASP 120 - QD ARG 123 far 10 100 10 - 5.0-6.3 H ALA 55 - QD ARG 123 far 5 97 5 - 4.3-13.3 H ASP 120 - QD ARG 423 far 0 100 0 - 8.6-13.3 Violated in 17 structures by 0.34 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 = 0.83: H ARG 123 + HG3 ARG 123 OK 83 92 90 100 2.3-4.4 4044/1.8=85, 3.0/1232=79, 1300/2.5=67, 5.0=63...(17) H ARG 123 - HG3 ARG 103 far 4 88 5 - 3.8-6.7 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.0-11.2 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.1-12.6 H ARG 123 - HG3 ARG 403 far 0 88 0 - 8.2-21.6 H LEU 118 - HG3 ARG 403 far 0 89 0 - 8.8-22.2 Violated in 5 structures by 0.04 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 6 assignments used, quality = 0.87: H ARG 123 + HG2 ARG 123 OK 87 92 95 100 1.8-3.8 4043/1.8=67, 3.0/1231=66, 1300/2.5=62, 1301=54...(17) H LEU 118 - HG2 ARG 103 far 0 87 0 - 5.1-11.4 H ARG 123 - HG2 ARG 103 far 0 86 0 - 5.1-8.3 H ARG 123 - HG2 ARG 403 far 0 86 0 - 7.7-21.3 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.3-11.1 H LEU 118 - HG2 ARG 403 far 0 87 0 - 8.7-22.2 Violated in 3 structures by 0.04 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 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 2.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.0-2.7 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.0-10.2 H ALA 61 - QB ARG 423 far 0 81 0 - 9.2-16.9 H ALA 61 - QB ARG 123 far 0 81 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.0-3.0 3.0=100 QD ARG 103 - HB3 ARG 424 far 0 89 0 - 5.3-23.6 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 5.5-11.6 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 4 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 424 far 0 71 0 - 5.7-23.8 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 8.5-13.1 HG LEU 96 - QD ARG 424 far 0 89 0 - 9.9-20.1 Violated in 2 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 6 assignments used, quality = 0.98: HB3 ARG 124 + QD ARG 124 OK 98 100 100 98 2.0-3.0 3.0=86, 1.8/4051=70, 3.0/1247=26, ~573=18...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 5.2-8.2 HB3 GLU 53 - QD ARG 424 far 0 98 0 - 7.2-21.4 HB ILE 100 - QD ARG 424 far 0 92 0 - 8.5-19.0 HB ILE 100 - QD ARG 124 far 0 92 0 - 8.7-12.6 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 9.7-18.1 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 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 6 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 0 78 0 - 4.6-7.9 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.7-12.5 HB ILE 100 - QG ARG 424 far 0 92 0 - 8.3-19.0 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 8.8-17.8 HB3 GLU 53 - QG ARG 424 far 0 98 0 - 8.9-20.5 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 4 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 424 far 0 71 0 - 6.0-22.8 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 7.8-12.0 HG LEU 96 - QG ARG 424 far 0 89 0 - 10.0-20.2 Violated in 0 structures by 0.00 A. Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.8-2.9 3.0=100 H GLY 121 - HA ARG 124 far 0 73 0 - 6.4-9.2 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.3-4.0 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 7.2-9.8 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.4-11.5 H ARG 124 - HB3 ARG 403 far 0 45 0 - 9.5-22.9 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.7 4.0=100 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 = 0.49: QD2 LEU 96 + HB2 GLN 101 OK 49 72 68 100 3.0-5.8 2.1/4062=94, 4064/1.8=82, ~3513=73, ~4065=72...(37) QD2 LEU 96 - HB2 GLN 401 far 13 72 18 - 5.0-10.2 QD2 LEU 96 - HB2 GLU 425 far 0 92 0 - 8.5-19.0 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 8.9-15.1 Violated in 11 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 = 0.75: QD1 LEU 96 + HB2 GLN 101 OK 75 83 90 100 1.4-4.9 3331/3.0=80, 3513/1.8=77, 1140/1134=68, 3503/3.0=67...(34) QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 5.5-10.9 QD1 LEU 96 - HB2 GLU 425 far 0 100 0 - 8.8-19.8 QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.4-16.2 Violated in 1 structures by 0.02 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 19 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 far 11 64 18 - 2.2-3.0 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 3.9-6.1 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 4.9-6.2 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 5.9-11.9 QB GLN 105 - HB3 GLU 425 far 0 60 0 - 6.0-25.8 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.3-8.0 HB2 GLU 125 - HB3 GLN 401 far 0 70 0 - 6.5-27.8 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 7.1-13.6 QG PRO 126 - HB3 GLN 401 far 0 72 0 - 7.2-27.9 HB2 GLN 101 - HB3 GLU 425 far 0 98 0 - 7.6-26.6 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 8.1-12.4 HG3 GLN 101 - HB3 GLN 401 far 0 64 0 - 8.8-12.9 HB2 GLN 101 - HB3 GLN 401 far 0 68 0 - 9.1-12.6 HB3 PRO 58 - HB3 GLU 425 far 0 98 0 - 9.5-20.4 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 9.5-22.3 HG3 GLN 101 - HB3 GLU 425 far 0 95 0 - 9.8-25.7 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 9.9-14.3 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 = 0.28: QD2 LEU 96 + HB3 GLN 101 OK 28 61 45 100 2.6-6.3 2.1/4065=92, 4060/1.8=82, ~3506=74, ~4062=74...(35) QD2 LEU 96 - HB3 GLN 401 far 6 61 10 - 5.1-11.1 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 8.9-13.7 QD2 LEU 96 - HB3 GLU 425 far 0 92 0 - 9.4-17.6 Violated in 17 structures by 0.40 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.64: QD1 LEU 96 + HB3 GLN 101 OK 64 65 98 100 1.4-4.8 4062/1.8=80, 3331/3.0=79, 3503/3.0=73, 4092/3.0=70...(33) QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 5.6-11.4 QD1 LEU 96 - HB3 GLU 425 far 0 96 0 - 9.5-18.4 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.5-14.8 Violated in 1 structures by 0.00 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.4-3.0 3.0=100 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 6.5-11.2 HA GLU 125 - HB3 GLN 401 far 0 71 0 - 7.4-28.0 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 8.7-11.4 HA PRO 58 - HB3 GLU 425 far 0 92 0 - 9.1-21.4 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 13 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.6-9.9 HB2 ARG 74 - HG3 GLU 376 far 0 69 0 - 5.6-12.9 HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 5.8-10.1 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 5.9-13.1 HG LEU 118 - QG GLU 125 far 0 100 0 - 6.8-15.2 HB3 GLN 101 - QG GLU 425 far 0 95 0 - 6.9-25.7 HB3 ARG 103 - QG GLU 425 far 0 81 0 - 7.6-24.2 HB VAL 104 - QG GLU 125 far 0 63 0 - 9.1-14.5 HB VAL 104 - QG GLU 425 far 0 63 0 - 9.3-22.1 HB3 GLU 113 - QG GLU 125 far 0 85 0 - 9.4-20.6 HG LEU 118 - QG GLU 425 far 0 100 0 - 9.7-22.5 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 9.7-18.3 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 76 far 0 56 0 - 2.8-6.2 QG PRO 126 - QG GLU 125 far 0 100 0 - 2.9-5.2 QB GLN 105 - QG GLU 425 far 0 60 0 - 4.2-24.6 QB GLU 99 - QG GLU 125 far 0 83 0 - 4.4-13.3 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 4.5-10.5 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 5.9-14.7 HB2 GLN 101 - QG GLU 425 far 0 98 0 - 7.6-25.4 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 8.0-12.0 QB GLU 99 - QG GLU 425 far 0 83 0 - 8.5-21.9 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 8.8-17.3 HG3 GLN 101 - QG GLU 425 far 0 95 0 - 9.2-24.6 HB3 PRO 58 - QG GLU 425 far 0 98 0 - 9.5-19.5 QG PRO 126 - QG GLU 425 far 0 100 0 - 9.6-25.3 HB3 PRO 38 - HG3 GLU 76 far 0 72 0 - 9.9-14.5 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 9 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.4-8.5 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.8-7.8 QG GLU 125 - HB3 GLN 401 far 0 72 0 - 6.9-25.7 QB GLN 107 - HB3 GLN 401 far 0 70 0 - 7.8-21.7 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.4-14.5 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 8.9-12.0 HG2 PRO 97 - HB3 GLN 401 far 0 50 0 - 9.6-13.6 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 9 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.3-7.7 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 5.7-7.2 QG GLU 125 - HB2 GLN 401 far 0 84 0 - 7.6-25.4 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 8.3-12.6 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.8-11.9 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 8.8-17.3 QB GLN 107 - HB2 GLN 401 far 0 82 0 - 8.9-21.4 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 9.4-15.1 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 2.1-3.2 3.9=100 H GLU 125 - HB3 GLN 401 far 0 72 0 - 8.0-26.5 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 2.8-4.0 3.9=100 H GLU 125 - HB2 GLN 401 far 0 77 0 - 7.8-25.9 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 10 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.2-3.6 4.0=91, 4074/1.8=82, 4.5/1214=44, ~434=26...(19) H GLY 127 - HB3 GLU 125 far 2 89 3 - 4.0-7.7 H GLU 53 - HB3 GLN 401 far 0 44 0 - 8.0-15.1 H GLN 59 - HB3 GLN 401 far 0 58 0 - 8.1-14.2 H GLU 53 - HB3 GLU 425 far 0 71 0 - 8.3-23.1 H GLU 53 - HB3 GLN 101 far 0 44 0 - 8.6-15.0 H GLN 101 - HB3 GLU 425 far 0 73 0 - 8.9-24.3 H GLN 59 - HB3 GLU 425 far 0 89 0 - 8.9-22.6 H GLY 127 - HB3 GLN 401 far 0 58 0 - 9.3-29.7 H GLN 101 - HB3 GLN 401 far 0 46 0 - 9.5-14.2 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 11 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.1-2.7 1134=73, 4073/1.8=65, 4.5/1213=38, 4.9/437=25...(18) H GLY 127 - HB2 GLU 125 far 9 89 10 - 2.3-6.9 H GLU 53 - HB2 GLN 101 far 0 53 0 - 7.4-14.0 H GLN 59 - HB2 GLN 401 far 0 69 0 - 7.6-13.6 H GLN 101 - HB2 GLU 425 far 0 73 0 - 7.8-25.1 H GLN 59 - HB2 GLU 425 far 0 89 0 - 9.0-24.0 H GLN 101 - HB2 GLN 401 far 0 55 0 - 9.1-13.1 H GLU 53 - HB2 GLU 425 far 0 71 0 - 9.1-24.8 H GLU 53 - HB2 GLN 401 far 0 53 0 - 9.2-14.2 H GLN 59 - HB2 GLN 101 far 0 69 0 - 9.6-14.6 H GLY 127 - HB2 GLN 401 far 0 69 0 - 9.9-29.9 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA3 GLY 57 - HB3 PRO 426 far 0 78 0 - 7.7-25.1 HA3 GLY 57 - HB3 PRO 126 far 0 78 0 - 9.6-24.9 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 18 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 2 86 3 - 2.9-15.9 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 4.8-7.6 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.2-7.7 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.5-5.8 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 5.8-19.1 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 5.9-34.0 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.0-8.9 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 7.2-19.8 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.7-8.8 HD3 PRO 112 - HB2 PRO 409 far 0 95 0 - 8.5-12.6 QA GLY 128 - HB2 PRO 409 far 0 69 0 - 8.9-26.7 HD3 PRO 58 - HB3 PRO 426 far 0 100 0 - 9.3-23.6 HD3 PRO 58 - HB2 PRO 409 far 0 98 0 - 9.5-16.0 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 9.7-24.5 HA VAL 104 - HB3 PRO 426 far 0 89 0 - 9.8-28.7 HA2 GLY 110 - HB2 PRO 409 far 0 97 0 - 10.0-14.4 HA GLU 54 - HB3 PRO 426 far 0 89 0 - 10.0-26.0 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 409 far 0 71 0 - 4.3-14.7 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 6.4-18.8 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 6.6-10.0 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 426 far 0 93 0 - 5.8-23.3 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 6 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-6.4 HA3 GLY 57 - HD2 PRO 426 far 0 93 0 - 6.0-22.7 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 6.1-16.0 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 6.9-17.3 HA3 GLY 57 - HD3 PRO 398 far 0 85 0 - 7.2-10.4 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA3 GLY 57 - QG PRO 426 far 0 78 0 - 5.5-22.2 HA PRO 126 - QG PRO 426 far 0 99 0 - 9.7-30.6 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 2 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 5.8-12.3 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.86: HA GLU 125 + HD2 PRO 126 OK 86 100 100 86 2.0-3.0 4082/1.8=69, 3.8=51, 1453/2.2=10 HA ASP 120 - HD3 PRO 398 far 0 52 0 - 4.1-20.1 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 5.8-12.2 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 7.1-11.9 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 8.0-13.9 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 3 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 5.7-9.4 H GLN 105 + HB2 PRO 409 far 0 96 0 - 8.2-18.4 H GLN 105 + HB3 PRO 426 far 0 99 0 - 8.7-30.5 Violated in 20 structures by 3.57 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 9 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 3.7-11.6 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 5.0-12.7 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 5.1-8.3 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 5.3-7.6 HG3 GLU 60 - HG3 GLN 101 far 0 81 0 - 8.2-15.2 HG2 GLN 101 - HG3 GLN 401 far 0 100 0 - 8.4-12.3 HG3 GLU 60 - HG3 GLN 401 far 0 81 0 - 8.5-13.0 HG2 GLU 114 - HG3 GLN 401 far 0 92 0 - 9.6-22.2 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 = 0.92: HA GLN 101 + HG3 GLN 101 OK 92 100 93 100 2.0-3.8 3.8=98, 434/1.8=78, 2.9/4105=52, ~437=41...(26) HA GLN 101 - HG3 GLN 401 far 0 100 0 - 7.8-14.1 Violated in 1 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.88: HB2 LEU 96 + HG3 GLN 101 OK 80 87 93 100 1.4-6.0 3.1/4092=61, 1198/3.5=58, 1206/3.5=54, 4096/1.8=47...(30) HG12 ILE 100 + HG3 GLN 101 OK 39 92 45 95 3.7-6.2 1137/4105=57, 237/4102=35, 3468/4092=33, 4096/1.8=27...(10) HG12 ILE 100 - HG3 GLN 401 far 0 92 0 - 5.8-14.7 HB2 LEU 96 - HG3 GLN 401 far 0 87 0 - 6.9-10.0 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 8.7-21.5 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.2-12.3 Violated in 1 structures by 0.05 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 102 + HG3 GLN 101 far 2 76 3 - 4.4-6.2 HB3 LEU 118 + HG3 GLN 401 far 0 100 0 - 6.0-21.4 HB3 LEU 118 + HG3 GLN 101 far 0 100 0 - 8.4-13.8 Violated in 20 structures by 1.41 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 96 + HG3 GLN 101 OK 89 93 95 100 1.1-3.2 3503/1.8=82, 3331/4089=61, 4065/3.0=58, 4062/3.0=58...(34) QD1 LEU 96 - HG3 GLN 401 far 2 93 3 - 4.5-10.5 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): 2 out of 15 assignments used, quality = 0.87: QQG VAL 104 + HG3 GLN 101 OK 72 83 88 100 2.7-5.0 3501/4089=72, 3596/1.8=56, 3512/3.0=53, 3591/4092=48...(10) HB3 LEU 96 + HG3 GLN 101 OK 52 63 83 100 1.2-6.1 3.1/4092=65, 1.8/4090=55, 3599/1.8=48, ~3503=47...(29) QD1 ILE 100 - HG3 GLN 101 far 12 96 13 - 2.9-6.7 QD1 ILE 100 - HG3 GLN 401 far 12 96 13 - 2.9-12.8 QG2 ILE 100 - HG3 GLN 401 far 5 99 5 - 3.7-14.8 QD2 LEU 118 - HG3 GLN 401 far 0 76 0 - 5.0-18.6 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 5.0-18.0 QQG VAL 104 - HG3 GLN 401 far 0 83 0 - 5.0-12.3 HB3 LEU 96 - HG3 GLN 401 far 0 63 0 - 5.6-11.0 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 5.8-7.9 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.2-8.8 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 6.9-18.6 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 7.1-10.7 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 8.4-11.4 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 9.3-12.8 Violated in 1 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 5.50 A increased from 4.41 A): 1 out of 7 assignments used, quality = 0.90: HA PRO 98 + HG3 GLN 101 OK 90 100 90 100 2.5-5.7 4095/1.8=98, 469/4105=76, 3433/3.8=62, 3437/5.5=53...(13) HA ALA 102 - HG3 GLN 101 far 9 71 13 - 4.4-6.5 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 6.7-8.6 HA PHE 50 - HG3 GLN 401 far 0 90 0 - 7.4-16.0 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 8.0-9.2 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 8.5-16.9 HA PRO 98 - HG3 GLN 401 far 0 100 0 - 9.9-13.3 Violated in 4 structures by 0.02 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 4.47 A increased from 3.77 A): 1 out of 12 assignments used, quality = 0.86: HA PRO 98 + HG2 GLN 101 OK 86 100 88 98 1.6-4.7 4094/1.8=53, 469/4109=51, 3433/3.8=41, 4.5/3518=38...(12) HA ALA 102 - HG2 GLN 101 far 9 71 13 - 2.8-6.7 HA ALA 102 - QG GLN 105 far 4 43 10 - 3.4-5.2 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 6.2-8.4 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 6.6-9.6 HA ARG 103 - QG GLN 105 far 0 43 0 - 6.8-7.5 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.8-9.7 HD2 PRO 112 - QG GLN 405 far 0 45 0 - 7.5-17.4 HA PHE 50 - HG2 GLN 401 far 0 90 0 - 7.6-15.9 HA PHE 50 - HG2 GLN 101 far 0 90 0 - 8.4-16.2 HA PRO 98 - HG2 GLN 401 far 0 100 0 - 8.8-12.9 HA GLU 99 - QG GLN 105 far 0 69 0 - 9.9-11.7 Violated in 2 structures by 0.02 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 2 out of 11 assignments used, quality = 0.72: HB2 LEU 96 + HG2 GLN 101 OK 58 71 83 100 1.5-6.8 3.1/3503=67, 1198/3.5=59, 1206/3.5=56, 4090/1.8=53...(28) HG12 ILE 100 + HG2 GLN 101 OK 33 99 35 97 2.5-6.6 1137/4109=58, 3468/3503=38, 3469/3505=26, 4090/1.8=26...(12) HB2 LEU 96 - QG GLN 105 far 0 43 0 - 5.7-9.8 HG12 ILE 100 - HG2 GLN 401 far 0 99 0 - 5.8-15.2 HB2 LEU 96 - HG2 GLN 401 far 0 71 0 - 5.9-10.2 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 7.9-10.9 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 8.7-13.2 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 9.1-21.9 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.1-12.6 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.6-12.7 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 9.6-21.5 Violated in 3 structures by 0.12 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 102 + HG2 GLN 101 far 8 76 10 - 3.2-6.1 HB3 LEU 118 + QG GLN 405 far 4 70 5 - 3.0-19.9 QB ALA 102 + QG GLN 105 far 0 46 0 - 4.5-6.1 HB3 LEU 118 + HG2 GLN 401 far 0 100 0 - 6.1-22.1 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 6.9-9.5 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 9.3-12.3 Violated in 17 structures by 1.01 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 18 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 72 100 78 93 2.2-2.7 437=64, 1.8/3511=48, 3.0/434=24, 1134/4109=18...(10) HB3 PRO 58 - HG2 GLN 401 far 0 85 0 - 3.3-12.0 QG PRO 126 - QG GLN 405 far 0 63 0 - 5.2-26.3 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.3-7.4 HG3 GLN 101 - QG GLN 105 far 0 70 0 - 5.3-7.6 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 5.5-8.1 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 5.8-12.7 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.0-8.1 HB2 GLU 125 - QG GLN 405 far 0 70 0 - 7.2-27.4 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 7.8-14.9 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 7.8-12.7 HG3 GLN 101 - HG2 GLN 401 far 0 100 0 - 8.4-12.3 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 8.5-12.8 HB3 PRO 58 - QG GLN 405 far 0 53 0 - 8.7-12.5 HB2 GLU 125 - HG2 GLN 401 far 0 100 0 - 9.0-28.3 HB2 GLU 41 - QG GLN 105 far 0 70 0 - 9.1-24.9 QG PRO 126 - HG2 GLN 401 far 0 96 0 - 9.3-27.1 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 - 4.0-7.4 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 5.0-7.8 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 5.8-17.8 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 6.2-19.9 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 6.2-18.1 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 7.0-20.7 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 7.9-19.7 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 8.0-12.2 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 8.2-12.1 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 8.4-13.1 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 8.6-14.0 HB3 GLN 101 - HG3 GLN 401 far 0 96 0 - 8.8-12.9 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 9.1-15.4 HB2 GLU 53 - HG3 GLN 101 far 0 97 0 - 9.4-15.8 HB3 GLU 125 - HG3 GLN 401 far 0 65 0 - 9.8-25.7 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 2.2-3.8 3.5=100 HE22 GLN 105 - HG3 GLN 101 far 14 97 15 - 3.9-7.5 HE22 GLN 101 - HG3 GLN 401 far 0 99 0 - 7.1-10.7 HE22 GLN 105 - HG3 GLN 401 far 0 97 0 - 9.3-15.5 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 = 0.94: H LEU 96 + HG3 GLN 101 OK 92 97 95 100 3.1-5.6 1184=74, 4.9/4092=63, 1183/1.8=54, 3.8/4090=52...(11) HE22 GLN 59 + HG3 GLN 401 OK 22 97 43 53 3.3-16.7 3521/4.0=33, 3353/3323=18, 3487/8.8=6, 3362/3316=5 H LEU 96 - HG3 GLN 401 far 12 97 13 - 4.9-9.1 QD PHE 92 - HG3 GLN 101 far 0 99 0 - 6.0-8.7 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 7.1-11.2 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 8.6-14.9 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 8.8-11.7 HE22 GLN 107 - HG3 GLN 401 far 0 71 0 - 9.1-21.9 Violated in 2 structures by 0.05 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 1 out of 5 assignments used, quality = 0.75: H ILE 100 + HG3 GLN 101 OK 75 100 75 100 4.4-6.3 231/4105=91, 3532/3.0=87, 234/4092=67, 6.2/4089=54...(15) H ARG 103 - HG3 GLN 101 poor 20 100 20 - 5.3-6.6 H ILE 100 - HG3 GLN 401 far 0 100 0 - 7.4-14.9 QE PHE 47 - HG3 GLN 101 far 0 97 0 - 8.1-15.4 H ARG 103 - HG3 GLN 401 far 0 100 0 - 8.8-17.4 Violated in 5 structures by 0.08 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 11 assignments used, quality = 0.95: HE21 GLN 101 + HG3 GLN 101 OK 95 100 95 100 2.1-4.1 3.5=100 H ALA 95 - HG3 GLN 101 far 2 97 3 - 4.0-8.2 HE21 GLN 59 - HG3 GLN 401 far 0 99 0 - 4.4-18.0 H ALA 95 - HG3 GLN 401 far 0 97 0 - 4.6-11.2 H LEU 122 - HG3 GLN 401 far 0 83 0 - 6.7-21.4 HE21 GLN 101 - HG3 GLN 401 far 0 100 0 - 7.1-10.7 H GLY 57 - HG3 GLN 401 far 0 98 0 - 7.5-12.3 H GLY 57 - HG3 GLN 101 far 0 98 0 - 8.8-15.2 H LEU 122 - HG3 GLN 101 far 0 83 0 - 9.0-12.5 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 9.4-15.2 HE21 GLN 64 - HG3 GLN 101 far 0 65 0 - 10.0-17.0 Violated in 1 structures by 0.01 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.96 A increased from 4.67 A): 1 out of 3 assignments used, quality = 0.97: H ALA 102 + HG3 GLN 101 OK 97 100 98 100 3.6-4.9 1213/3.0=93, 1214/3.0=91, 3.6/4089=79, 457/4105=72...(15) H GLY 106 - HG3 GLN 101 far 0 96 0 - 7.9-9.5 H ALA 102 - HG3 GLN 401 far 0 100 0 - 9.7-14.9 Violated in 4 structures by 0.02 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 6 assignments used, quality = 0.87: H GLN 101 + HG3 GLN 101 OK 87 100 88 100 2.8-4.6 1134/3.0=79, 4109/1.8=70, 2.9/4089=66, 1135/3.0=66...(21) H ALA 116 - HG3 GLN 401 far 2 100 3 - 4.1-16.5 H GLN 59 - HG3 GLN 401 far 0 96 0 - 5.3-12.4 H ALA 116 - HG3 GLN 101 far 0 100 0 - 6.1-11.9 H GLN 59 - HG3 GLN 101 far 0 96 0 - 7.3-14.8 H GLN 101 - HG3 GLN 401 far 0 100 0 - 7.7-14.0 Violated in 1 structures by 0.03 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.92: HE22 GLN 101 + HG2 GLN 101 OK 77 99 78 100 2.1-4.1 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.3 2.3=100 HE22 GLN 105 - HG2 GLN 101 far 7 97 8 - 3.3-8.4 HE22 GLN 101 - QG GLN 105 far 5 68 8 - 3.5-7.8 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 7.0-13.2 HE22 GLN 101 - HG2 GLN 401 far 0 99 0 - 7.2-10.4 HE22 GLN 105 - HG2 GLN 401 far 0 97 0 - 8.6-14.5 HE22 GLN 105 - QG GLN 405 far 0 65 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.79 A increased from 3.56 A): 1 out of 16 assignments used, quality = 0.82: HE21 GLN 101 + HG2 GLN 101 OK 82 100 83 100 2.3-4.1 3.5=100 HE21 GLN 101 - QG GLN 105 far 12 70 18 - 2.1-8.6 H ALA 95 - HG2 GLN 101 far 0 97 0 - 4.8-8.0 HE21 GLN 59 - HG2 GLN 401 far 0 99 0 - 5.4-18.9 H ALA 95 - HG2 GLN 401 far 0 97 0 - 5.7-11.1 H ALA 95 - QG GLN 105 far 0 65 0 - 6.1-11.8 H ALA 95 - QG GLN 405 far 0 65 0 - 6.6-13.7 H LEU 122 - QG GLN 405 far 0 52 0 - 6.6-21.2 HE21 GLN 101 - HG2 GLN 401 far 0 100 0 - 6.7-10.6 H LEU 122 - HG2 GLN 401 far 0 83 0 - 6.9-21.9 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 7.1-19.2 HE21 GLN 101 - QG GLN 405 far 0 70 0 - 7.7-13.6 H GLY 57 - HG2 GLN 401 far 0 98 0 - 7.7-13.2 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 9.7-16.1 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.7-12.8 H GLY 57 - HG2 GLN 101 far 0 98 0 - 9.8-16.2 Violated in 3 structures by 0.04 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 = 0.91: H ALA 102 + HG2 GLN 101 OK 75 100 75 100 1.9-4.9 1213/3.0=88, 1214/3.0=85, 3.6/434=72, 4104/1.8=71...(13) H GLY 106 + QG GLN 105 OK 63 63 100 100 4.2-4.7 4.7=96, 3.6/460=56, 2.5/3606=53, 4.6/1215=51...(7) H ALA 102 - QG GLN 105 far 0 70 0 - 5.0-7.2 H GLY 106 - HG2 GLN 101 far 0 96 0 - 6.8-10.0 H ALA 102 - HG2 GLN 401 far 0 100 0 - 9.9-15.6 H GLY 106 - QG GLN 405 far 0 63 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.29 A increased from 3.81 A): 1 out of 12 assignments used, quality = 0.90: H GLN 101 + HG2 GLN 101 OK 90 100 90 100 1.9-4.6 1134/3.0=84, 4105/1.8=82, 2.9/434=73, 1135/3.0=72...(21) H ALA 116 - QG GLN 405 far 0 70 0 - 4.7-15.6 H GLY 127 - QG GLN 405 far 0 63 0 - 5.4-29.2 H ALA 116 - HG2 GLN 401 far 0 100 0 - 5.6-16.8 H GLN 59 - HG2 GLN 401 far 0 96 0 - 5.9-13.5 H GLN 101 - QG GLN 105 far 0 70 0 - 6.9-9.0 H ALA 116 - HG2 GLN 101 far 0 100 0 - 7.5-12.9 H ALA 116 - QG GLN 105 far 0 70 0 - 7.7-10.0 H GLN 59 - HG2 GLN 101 far 0 96 0 - 7.7-16.0 H GLN 101 - HG2 GLN 401 far 0 100 0 - 7.7-14.0 H LEU 89 - QG GLN 105 far 0 69 0 - 9.5-14.6 H GLN 59 - QG GLN 405 far 0 63 0 - 9.8-14.6 Violated in 2 structures by 0.02 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 5 93 5 - 1.7-4.8 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 3 out of 14 assignments used, quality = 0.73: HD2 PRO 97 + QD TYR 352 OK 47 100 48 99 1.5-4.4 2.3/243=58, 1.8/241=55, 3413/252=32, 3412/3486=26...(17) HD3 PRO 58 + QD TYR 52 OK 34 100 38 91 1.9-5.8 3.0/245=44, 3.6/42=34, ~230=21, ~48=20...(14) HD3 PRO 58 + QD TYR 352 OK 24 100 43 56 1.6-7.4 ~48=14, 1.8/41=12, 2160/2.2=8, ~2168=7...(11) HD2 PRO 97 - QD TYR 52 far 17 100 18 - 2.2-5.4 HA GLU 54 - QD TYR 352 far 5 97 5 - 2.3-8.3 HA GLU 54 - QD TYR 52 far 0 97 0 - 3.5-5.0 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 4.7-7.2 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 5.3-7.4 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.2-14.0 HA ARG 48 - QD TYR 352 far 0 93 0 - 9.2-13.6 HA GLU 113 - QD TYR 352 far 0 78 0 - 9.2-12.9 HD2 PRO 126 - QD TYR 352 far 0 100 0 - 9.3-21.3 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.8-12.0 HA VAL 104 - QD TYR 352 far 0 76 0 - 9.9-13.9 Violated in 4 structures by 0.17 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.28 A increased from 2.92 A): 2 out of 5 assignments used, quality = 0.96: HA TYR 52 + QD TYR 52 OK 95 100 98 97 2.2-3.4 3.7=68, 2073/61=44, 2.9/62=38, 8166/8175=33...(11) HD2 PRO 58 + QD TYR 352 OK 21 98 35 60 1.1-6.8 48/2.2=24, 1.8/40=16, ~2160=7, ~2168=7...(10) HA TYR 52 - QD TYR 352 far 7 100 8 - 2.3-5.9 HD2 PRO 58 - QD TYR 52 far 2 98 3 - 3.4-6.6 HA GLN 64 - QD TYR 352 far 0 83 0 - 9.9-12.3 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 = 0.87: HA PRO 58 + QD TYR 52 OK 87 96 93 99 1.4-4.2 46/2.2=80, 2.3/245=74, ~230=40, 3.6/40=19...(9) HA PRO 58 - QD TYR 352 far 14 96 15 - 1.0-5.0 Violated in 1 structures by 0.04 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 13 73 18 - 2.5-6.9 HB THR 56 + QD TYR 352 far 6 73 8 - 2.1-6.6 HA THR 56 + QD TYR 352 far 2 95 3 - 3.3-6.4 HA ALA 55 + QD TYR 352 far 2 95 3 - 3.4-7.9 HA THR 56 + QD TYR 52 far 0 95 0 - 4.6-8.6 HA ALA 55 + QD TYR 52 far 0 95 0 - 5.6-8.2 HA ALA 117 + QD TYR 352 far 0 71 0 - 8.5-10.7 HA ALA 117 + QD TYR 52 far 0 71 0 - 9.5-12.5 Violated in 12 structures by 0.32 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 3 assignments used, quality = 0.33: HA PRO 58 + QE TYR 52 OK 33 99 35 94 2.4-4.7 2.3/230=52, 42/2.2=51, ~245=30, 3.6/48=24...(12) HA PRO 58 - QE TYR 352 far 10 99 10 - 1.7-6.5 HA GLU 125 - QE TYR 352 far 0 65 0 - 8.8-18.6 Violated in 18 structures by 0.66 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 THR 56 + QE TYR 352 far 5 95 5 - 3.1-7.5 HB THR 56 + QE TYR 352 far 4 73 5 - 1.8-8.5 HA ALA 55 + QE TYR 352 far 2 95 3 - 2.1-8.0 HB THR 56 + QE TYR 52 far 2 73 3 - 2.8-7.4 HA ALA 55 + QE TYR 52 far 0 95 0 - 3.9-7.0 HA THR 56 + QE TYR 52 far 0 95 0 - 4.3-8.0 HA ALA 117 + QE TYR 352 far 0 71 0 - 7.7-10.0 HA ALA 117 + QE TYR 52 far 0 71 0 - 8.3-11.5 Violated in 16 structures by 0.97 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 4 assignments used, quality = 0.52: HD2 PRO 58 + QE TYR 52 OK 35 92 40 96 3.0-5.8 3.0/230=48, 3.6/46=47, 2145/8189=29, ~245=26...(14) HD2 PRO 58 + QE TYR 352 OK 26 92 45 62 1.6-5.0 41/2.2=12, 3.0/2168=12, 1.8/2160=10, ~40=10...(12) HA TYR 52 - QE TYR 352 far 2 100 3 - 3.2-7.8 HA TYR 52 - QE TYR 52 far 0 100 0 - 4.5-5.1 Violated in 2 structures by 0.09 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 5 out of 12 assignments used, quality = 0.92: HD2 PRO 97 + QE TYR 352 OK 50 99 53 95 1.5-4.1 2.3/231=35, 3.0/232=34, ~241=29, 3412/8114=27...(14) HA GLU 54 + QE TYR 52 OK 45 99 58 79 1.9-4.1 2183=32, 101/2190=25, 2.5/2193=16, 2184/2.2=16...(9) HD3 PRO 58 + QE TYR 52 OK 45 97 50 92 1.4-4.8 3.0/230=37, 3.6/46=36, 1.8/48=33, 2156/8189=26...(14) HD2 PRO 97 + QE TYR 52 OK 34 99 60 57 0.9-5.2 1.8/228=13, 3426/2.2=10, 3.0/232=9, 2.3/3429=9...(12) HD3 PRO 58 + QE TYR 352 OK 23 97 40 60 1.6-6.0 1.8/48=24, 40/2.2=13, 3.0/2168=9, 2160=7...(13) HA GLU 54 - QE TYR 352 far 7 99 8 - 1.8-7.9 HD3 PRO 98 - QE TYR 352 far 0 97 0 - 3.8-8.9 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 4.2-8.8 HD2 PRO 126 - QE TYR 352 far 0 100 0 - 8.6-19.9 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.2-13.4 HA VAL 104 - QE TYR 352 far 0 63 0 - 9.6-13.4 HA GLU 113 - QE TYR 352 far 0 65 0 - 9.6-12.9 Violated in 1 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 - 4.6-5.0 HA TRP 72 + HD1 TRP 372 far 0 85 0 - 6.8-10.4 Violated in 20 structures by 1.74 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 40 + HD1 TRP 72 far 5 99 5 - 3.5-5.6 HA PRO 40 + HD1 TRP 372 far 0 99 0 - 8.7-14.8 Violated in 20 structures by 0.77 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.49: HA GLU 41 + HD1 TRP 72 OK 49 99 53 93 1.5-4.3 160/54=60, 5.1/1567=38, 650/648=36, ~264=35...(6) HA LEU 87 - HD1 TRP 72 far 0 76 0 - 6.0-9.2 HA GLU 41 - HD1 TRP 372 far 0 99 0 - 7.1-12.9 HA LEU 87 - HD1 TRP 372 far 0 76 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 1 out of 7 assignments used, quality = 0.37: HA ALA 43 + HD1 TRP 72 OK 37 100 38 100 3.6-6.0 2.1/223=98, 3.6/54=67, ~258=31, 6.6/226=28...(6) HA ALA 42 - HD1 TRP 72 far 11 90 13 - 4.2-6.3 HA LEU 68 - HD1 TRP 372 far 7 73 10 - 4.5-7.5 HA LEU 68 - HD1 TRP 72 far 2 73 3 - 4.6-8.8 HA2 GLY 39 - HD1 TRP 72 far 0 85 0 - 6.2-8.4 HA ALA 43 - HD1 TRP 372 far 0 100 0 - 8.1-12.4 HA GLU 90 - HD1 TRP 372 far 0 99 0 - 9.5-16.8 Violated in 5 structures by 0.17 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.47: H ARG 44 + HD1 TRP 72 OK 47 87 55 99 1.7-3.9 3.6/223=68, 647=58, 3.6/53=46, 160/52=45...(9) H ARG 44 - HD1 TRP 372 far 0 87 0 - 6.2-11.1 Violated in 0 structures by 0.00 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 QD TYR 52 - QE TYR 352 far 5 100 5 - 1.7-4.8 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 - 5.3-7.0 H ILE 100 + QE TYR 352 far 0 81 0 - 5.6-6.9 H ARG 103 + QE TYR 52 far 0 90 0 - 8.9-10.7 H ARG 103 + QE TYR 352 far 0 90 0 - 9.0-10.7 Violated in 20 structures by 1.44 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 52 far 0 60 0 - 6.9-11.0 H HIS 51 + QE TYR 352 far 0 81 0 - 7.2-11.6 H GLY 94 + QE TYR 352 far 0 60 0 - 7.4-10.1 H ALA 117 + QE TYR 352 far 0 93 0 - 7.7-10.7 H HIS 51 + QE TYR 52 far 0 81 0 - 8.4-9.0 H ALA 117 + QE TYR 52 far 0 93 0 - 8.9-11.4 H ALA 63 + QE TYR 352 far 0 87 0 - 9.3-11.0 H ALA 63 + QE TYR 52 far 0 87 0 - 9.8-12.1 Violated in 20 structures by 2.55 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 6 assignments used, quality = 0.00: HE21 GLN 101 + QE TYR 52 far 3 63 5 - 4.0-9.3 HE21 GLN 101 + QE TYR 352 far 3 63 5 - 4.1-9.3 HE21 GLN 64 + QE TYR 352 far 0 100 0 - 7.0-12.6 H LEU 122 + QE TYR 352 far 0 100 0 - 7.9-12.9 HE21 GLN 64 + QE TYR 52 far 0 100 0 - 8.1-11.7 H LEU 122 + QE TYR 52 far 0 100 0 - 9.2-12.0 Violated in 18 structures by 1.24 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.54 A increased from 4.04 A): 2 out of 4 assignments used, quality = 0.93: H GLU 54 + QE TYR 52 OK 76 87 90 98 1.8-5.4 3.0/2183=65, 4.4/2190=47, 3.3/2193=43, 4.8/2087=35...(10) H GLU 53 + QE TYR 52 OK 69 99 70 100 3.3-5.3 61/2.2=92, 2073/2068=52, 2093/2087=44, 5.6/2183=36...(12) H GLU 54 - QE TYR 352 far 11 87 13 - 3.5-8.4 H GLU 53 - QE TYR 352 far 7 99 8 - 2.3-7.9 Violated in 1 structures by 0.02 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 352 far 5 93 5 - 2.2-8.3 QE PHE 50 + QD TYR 52 far 5 93 5 - 3.2-6.3 Violated in 16 structures by 1.85 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 4 assignments used, quality = 0.89: H GLU 53 + QD TYR 52 OK 89 99 95 95 1.7-3.4 2073/3.7=48, 150=47, 2093/2088=34, 4.6/62=30...(9) H GLU 53 - QD TYR 352 far 17 99 18 - 2.2-6.6 H GLU 54 - QD TYR 52 far 9 87 10 - 3.2-4.7 H GLU 54 - QD TYR 352 far 4 87 5 - 2.3-8.4 Violated in 2 structures by 0.04 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 = 0.86: H TYR 52 + QD TYR 52 OK 86 89 98 100 3.5-4.2 791/2.1=80, 4.5=77, 2.9/41=64, 4.6/61=48...(11) H TYR 52 - QD TYR 352 far 4 89 5 - 3.8-6.6 Violated in 1 structures by 0.01 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 5.42 A increased from 4.34 A): 1 out of 6 assignments used, quality = 0.81: H THR 56 + QD TYR 52 OK 81 99 83 99 3.0-6.3 2091/2088=68, 818/248=60, 813/2184=47, 815/6.5=44...(8) H THR 56 - QD TYR 352 poor 9 99 38 23 2.2-5.7 8.2/2161=8, 818/248=8, 8.2/41=5, 813/2184=3 H HIS 51 - QD TYR 352 far 2 100 3 - 5.2-9.6 H HIS 51 - QD TYR 52 far 0 100 0 - 6.3-7.0 H ALA 63 - QD TYR 352 far 0 100 0 - 7.6-9.5 H ALA 63 - QD TYR 52 far 0 100 0 - 8.3-10.8 Violated in 5 structures by 0.20 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 5.18 A increased from 4.36 A): 1 out of 6 assignments used, quality = 0.64: HA GLU 53 + HE1 HIS 51 OK 64 78 85 95 3.8-5.5 3.3/258=81, 3.0/260=71, 8.8/257=20 HA ALA 55 - HE1 HIS 351 poor 18 73 25 - 3.7-14.1 HA THR 56 - HE1 HIS 351 far 5 100 5 - 3.9-12.9 HA GLU 53 - HE1 HIS 351 far 4 78 5 - 5.0-13.5 HA THR 56 - HE1 HIS 51 far 0 100 0 - 7.9-10.3 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.5-11.1 Violated in 3 structures by 0.03 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + HD2 HIS 51 far 0 100 0 - 9.7-13.6 H ARG 48 + HD2 HIS 351 far 0 100 0 - 9.8-16.9 Violated in 20 structures by 8.19 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 351 far 7 100 8 - 2.0-13.1 HA GLU 53 + HD2 HIS 51 far 2 100 3 - 3.3-7.1 HA THR 56 + HD2 HIS 351 far 2 90 3 - 3.1-10.7 HA GLU 60 + HD2 HIS 351 far 0 93 0 - 4.2-11.2 HA2 GLY 57 + HD2 HIS 351 far 0 60 0 - 4.7-12.2 HA THR 56 + HD2 HIS 51 far 0 90 0 - 6.1-11.0 HA GLU 60 + HD2 HIS 51 far 0 93 0 - 7.1-11.6 HA2 GLY 57 + HD2 HIS 51 far 0 60 0 - 8.3-11.6 Violated in 17 structures by 0.51 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 11 assignments used, quality = 0.44: HA PHE 50 + HD2 HIS 51 OK 44 96 50 91 3.1-7.3 796/320=56, 2038/4.0=46, 2041/4.0=36, 2028=22...(7) HA TYR 52 - HD2 HIS 51 far 3 63 5 - 3.9-5.5 HA TYR 52 - HD2 HIS 351 far 2 63 3 - 4.2-9.8 HA PHE 50 - HD2 HIS 351 far 0 96 0 - 6.0-14.1 HA GLN 64 - HD2 HIS 351 far 0 98 0 - 7.8-13.5 HA ALA 63 - HD2 HIS 351 far 0 63 0 - 8.0-15.7 HA ALA 102 - HD2 HIS 51 far 0 100 0 - 8.1-22.9 HA GLU 99 - HD2 HIS 351 far 0 78 0 - 8.5-19.7 HA ALA 102 - HD2 HIS 351 far 0 100 0 - 8.6-22.3 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.2-14.0 HA GLU 99 - HD2 HIS 51 far 0 78 0 - 9.7-19.8 Violated in 17 structures by 2.43 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 10 99 10 - 1.8-5.2 QE PHE 92 - QE PHE 50 far 2 89 3 - 2.4-8.4 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 3.4-7.0 QE PHE 92 - QE PHE 350 far 0 89 0 - 4.1-8.2 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 5.5-8.2 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 = 0.94: HA ALA 61 + QE PHE 50 OK 94 100 95 99 1.3-3.7 2.1/266=75, 2258=69, ~277=38, ~1666=33...(10) HA ALA 61 - QE PHE 350 far 10 100 10 - 1.3-7.1 HB THR 56 - QE PHE 50 far 0 65 0 - 4.1-6.9 HB THR 56 - QE PHE 350 far 0 65 0 - 4.2-9.5 Violated in 2 structures by 0.01 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: HA TYR 52 + QE PHE 50 poor 16 78 20 - 2.1-4.7 HA TYR 52 + QE PHE 350 far 6 78 8 - 2.4-8.2 HA GLN 64 + QE PHE 50 far 5 100 5 - 3.2-8.2 HA PHE 50 + QE PHE 350 far 0 87 0 - 3.9-7.5 HA PHE 50 + QE PHE 50 far 0 87 0 - 4.2-4.8 HA ALA 63 + QE PHE 350 far 0 78 0 - 4.2-9.0 HA ALA 63 + QE PHE 50 far 0 78 0 - 4.7-8.7 HA GLN 64 + QE PHE 350 far 0 100 0 - 5.5-7.7 Violated in 3 structures by 0.01 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 7 98 8 - 1.8-5.2 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 = 0.92: H HIS 51 + QD PHE 50 OK 92 95 100 97 0.9-3.1 796/81=65, 4.5=60, 781/2.5=50, 787/8165=22...(9) H ALA 63 - QD PHE 350 poor 8 90 38 24 1.9-6.3 4.6/80=10, 4.6/80=5, 2406/2403=3, 2018/2.5=3...(6) H HIS 51 - QD PHE 350 far 5 95 5 - 1.7-8.5 H ALA 63 - QD PHE 50 far 0 90 0 - 3.9-7.1 H THR 56 - QD PHE 350 far 0 100 0 - 6.7-11.1 H THR 56 - QD PHE 50 far 0 100 0 - 7.2-10.0 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 9 assignments used, quality = 0.77: H HIS 51 + QE PHE 50 OK 77 81 100 96 2.8-4.0 142/2.2=44, 781/4.4=38, 796/5.6=34, 6.1/262=32...(9) H ALA 63 - QE PHE 50 far 11 87 13 - 2.8-6.4 H HIS 51 - QE PHE 350 far 8 81 10 - 1.9-6.5 H ALA 63 - QE PHE 350 lone 3 87 35 10 2.0-6.7 4.6/78=6, 2018/4.4=2, 75/2.2=1, 2024/4.4=1 H GLY 94 - QE PHE 350 far 0 60 0 - 6.3-9.6 H GLY 94 - QE PHE 50 far 0 60 0 - 6.6-11.2 H GLU 90 - QE PHE 350 far 0 100 0 - 7.3-13.2 H ALA 117 - QE PHE 350 far 0 93 0 - 7.7-14.5 H GLU 90 - QE PHE 50 far 0 100 0 - 8.0-13.6 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 1 out of 10 assignments used, quality = 0.22: H GLN 59 + QE PHE 350 OK 22 90 30 82 4.0-7.5 2.9/84=64, ~83=43, 6.4/8131=9, 832/2071=4 H GLN 59 - QE PHE 50 far 0 90 0 - 4.7-7.2 H LEU 68 - QE PHE 50 far 0 99 0 - 6.6-10.1 H GLN 101 - QE PHE 50 far 0 98 0 - 6.6-15.3 H LEU 89 - QE PHE 50 far 0 100 0 - 7.6-13.5 H ALA 116 - QE PHE 350 far 0 100 0 - 7.7-13.0 H GLN 101 - QE PHE 350 far 0 98 0 - 8.0-13.9 H LEU 68 - QE PHE 350 far 0 99 0 - 8.5-12.6 H ALA 116 - QE PHE 50 far 0 100 0 - 8.5-12.2 H LEU 89 - QE PHE 350 far 0 100 0 - 8.7-12.5 Violated in 8 structures by 0.78 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.22 A increased from 4.64 A): 1 out of 5 assignments used, quality = 0.67: H LEU 62 + QE PHE 50 OK 67 71 95 99 3.4-5.2 3.6/266=90, 3.6/71=86, 6.9/8131=18, 7.5/265=13 H LEU 62 - QE PHE 350 poor 12 71 38 46 2.0-6.1 877/84=30, 6.9/8131=11, 882/1667=11, 4.6/76=2 H ALA 102 - QE PHE 50 far 0 95 0 - 9.0-17.7 H LEU 45 - QE PHE 350 far 0 90 0 - 9.8-15.6 H ALA 102 - QE PHE 350 far 0 95 0 - 9.9-16.2 Violated in 3 structures by 0.02 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 350 far 0 76 0 - 5.0-9.6 H ARG 48 + QD PHE 50 far 0 76 0 - 6.5-7.4 H ALA 55 + QD PHE 350 far 0 99 0 - 8.3-12.9 H ALA 55 + QD PHE 50 far 0 99 0 - 9.0-10.8 Violated in 20 structures by 2.33 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 8 assignments used, quality = 0.00: H GLN 64 - QD PHE 50 poor 17 87 28 70 3.0-6.7 3.8/275=52, 7.7/281=22, 8.4/277=17, 1726/8165=5 H LEU 62 - QD PHE 50 poor 15 65 23 - 4.2-6.1 H LEU 62 - QD PHE 350 poor 11 65 35 48 3.1-6.0 2215/83=28, 1670/1666=10, 2407/2403=6, 4.5/869=6...(6) H GLN 64 - QD PHE 350 lone 5 87 40 15 1.7-5.3 2407/2403=5, 4.6/75=5, 3.8/275=3, 3.0/2070=1 H LEU 93 - QD PHE 50 far 0 95 0 - 6.0-10.7 H LEU 93 - QD PHE 350 far 0 95 0 - 6.4-10.1 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 6.8-12.7 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.9-8.6 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 6 assignments used, quality = 0.85: HA PHE 50 + QD PHE 50 OK 85 100 93 92 1.8-2.9 3.7=59, 796/75=35, ~772=19, ~775=19...(10) HA GLN 64 - QD PHE 350 far 0 83 0 - 3.6-6.2 HA PHE 50 - QD PHE 350 far 0 100 0 - 3.7-8.7 HA GLN 64 - QD PHE 50 far 0 83 0 - 4.8-7.9 HA PRO 98 - QD PHE 50 far 0 81 0 - 7.9-16.0 HA PRO 98 - QD PHE 350 far 0 81 0 - 8.4-15.1 Violated in 3 structures by 0.04 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 9 assignments used, quality = 0.00: HA GLN 59 - QD PHE 350 poor 18 100 30 61 3.4-8.8 84/2.2=33, ~77=32, 2215/80=6, 1604/1666=5 HA GLN 91 - QD PHE 350 far 0 96 0 - 5.1-9.3 HA GLN 59 - QD PHE 50 far 0 100 0 - 5.5-8.3 HA GLN 91 - QD PHE 50 far 0 96 0 - 5.8-10.8 HA ARG 46 - QD PHE 50 far 0 76 0 - 6.4-9.5 HA LEU 89 - QD PHE 350 far 0 78 0 - 6.9-12.8 HA ARG 46 - QD PHE 350 far 0 76 0 - 7.6-12.0 HA LEU 89 - QD PHE 50 far 0 78 0 - 7.7-13.3 HA PRO 112 - QD PHE 50 far 0 78 0 - 9.1-12.8 Violated in 10 structures by 0.67 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 1 out of 12 assignments used, quality = 0.21: HA GLN 59 + QE PHE 350 OK 21 71 35 84 1.8-7.2 2.9/77=64, 83/2.2=45, 5.4/8131=11, 1604/1667=7 HA GLN 59 - QE PHE 50 poor 14 71 20 - 4.1-6.8 HA PHE 92 - QE PHE 50 far 5 96 5 - 3.7-9.3 HA PHE 92 - QE PHE 350 far 0 96 0 - 4.6-8.0 HA ARG 46 - QE PHE 350 far 0 100 0 - 6.6-13.5 HA GLN 91 - QE PHE 350 far 0 97 0 - 7.1-9.8 HA GLN 91 - QE PHE 50 far 0 97 0 - 7.7-12.5 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.4-11.5 HA PRO 112 - QE PHE 50 far 0 100 0 - 8.9-11.8 QA GLY 127 - QE PHE 350 far 0 95 0 - 9.1-26.0 HA PRO 112 - QE PHE 350 far 0 100 0 - 9.4-13.4 HA ILE 100 - QE PHE 50 far 0 57 0 - 9.6-16.7 Violated in 6 structures by 0.56 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.32: H GLN 91 + HZ PHE 347 OK 32 100 33 99 1.8-7.9 1150=87, 3.0/87=65, 98/2.2=39, 3.3/288=34...(9) H GLN 91 - HZ PHE 47 far 7 100 8 - 3.9-5.8 Violated in 20 structures by 4.98 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 347 far 5 96 5 - 4.6-7.6 H CYS 69 + HZ PHE 47 far 0 96 0 - 5.1-7.4 H GLU 60 + HZ PHE 347 far 0 100 0 - 9.8-11.2 Violated in 18 structures by 0.47 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 8 assignments used, quality = 0.32: HA GLN 91 + HZ PHE 347 OK 32 100 35 90 3.2-6.9 3.0/85=63, 2.5/288=39, ~98=38, ~314=23 HA GLN 91 - HZ PHE 47 far 7 100 8 - 3.6-6.5 HA PHE 92 - HZ PHE 47 far 0 73 0 - 4.6-7.7 HA PHE 92 - HZ PHE 347 far 0 73 0 - 6.7-10.2 HA ARG 46 - HZ PHE 47 far 0 96 0 - 8.0-9.6 HA GLN 59 - HZ PHE 347 far 0 95 0 - 8.5-11.0 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.4-13.0 HA PRO 112 - HZ PHE 47 far 0 97 0 - 10.0-11.7 Violated in 20 structures by 5.86 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 0 out of 6 assignments used, quality = 0.00: HA VAL 88 + HZ PHE 47 far 12 96 13 - 2.4-4.6 HA VAL 88 + HZ PHE 347 far 0 96 0 - 4.5-8.7 HA2 GLY 94 + HZ PHE 347 far 0 60 0 - 8.1-10.3 HA LEU 93 + HZ PHE 47 far 0 73 0 - 8.6-12.0 HA LEU 93 + HZ PHE 347 far 0 73 0 - 8.6-13.9 HA2 GLY 94 + HZ PHE 47 far 0 60 0 - 8.9-10.5 Violated in 15 structures by 0.35 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 QE PHE 47 - HZ PHE 347 far 2 96 3 - 2.6-4.9 H GLU 67 - HZ PHE 347 lone 0 99 33 1 1.6-4.5 ~2479=1 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 3.7-7.0 H GLU 67 - HZ PHE 47 far 0 99 0 - 4.7-8.6 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 5.3-8.9 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 7.4-9.3 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 8.8-10.4 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): 2 out of 4 assignments used, quality = 0.95: H CYS 69 + QE PHE 47 OK 92 100 95 98 3.8-5.2 200/2.2=87, 4.1/2524=37, 2552/312=31, 4.1/2520=30...(7) H CYS 69 + QE PHE 347 OK 32 100 38 86 4.0-6.7 4.7/2531=62, 5.6/2527=38, 4.1/2520=18, 4.1/2524=14...(8) H GLU 60 - QE PHE 347 far 0 92 0 - 8.6-10.4 H GLU 60 - QE PHE 47 far 0 92 0 - 9.9-12.1 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 2 assignments used, quality = 0.00: HA ALA 61 + QE PHE 347 far 2 99 3 - 3.6-6.7 HA ALA 61 + QE PHE 47 far 0 99 0 - 4.9-7.9 Violated in 19 structures by 0.98 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 3 out of 8 assignments used, quality = 0.77: HA LEU 65 + QE PHE 47 OK 61 63 98 99 1.4-3.5 102/2.2=74, 3.0/315=55, 4.0/2397=37, 4.0/2405=37...(11) HA LEU 65 + QE PHE 347 OK 24 63 50 75 1.8-4.0 5.8/2342=23, 4.0/318=13, 3.7/2391=12, 3.0/2381=11...(15) HA GLN 91 + QE PHE 347 OK 23 73 33 98 2.3-6.5 3.0/98=56, ~1150=37, 87/2.2=37, 2.5/314=36...(10) HA GLN 91 - QE PHE 47 far 6 73 8 - 3.0-6.1 HA LEU 89 - QE PHE 347 far 0 97 0 - 5.2-11.0 HA LEU 89 - QE PHE 47 far 0 97 0 - 6.5-8.9 HA GLN 59 - QE PHE 347 far 0 97 0 - 7.7-10.2 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.1-10.8 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 4.92 A increased from 3.94 A): 1 out of 6 assignments used, quality = 0.84: HA VAL 88 + QE PHE 47 OK 84 96 88 100 2.9-5.1 3154=96, 3153/2.2=91, 3.2/2762=71, 3140/2405=37...(7) HA VAL 88 - QE PHE 347 far 7 96 8 - 3.3-7.5 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 7.0-9.5 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 7.0-9.5 HA LEU 93 - QE PHE 347 far 0 73 0 - 7.8-12.4 HA LEU 93 - QE PHE 47 far 0 73 0 - 7.8-11.3 Violated in 2 structures by 0.02 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.86 A increased from 4.09 A): 2 out of 5 assignments used, quality = 0.93: H CYS 69 + QD PHE 47 OK 89 97 93 100 2.8-4.7 200=87, 4.1/2523=57, 4.1/2519=56, 4.0/2547=53...(8) H LEU 65 + QD PHE 47 OK 34 60 58 97 3.6-5.7 3.0/102=80, 4.7/2404=53, 4.0/302=50, ~93=28 H LEU 65 - QD PHE 347 poor 17 60 50 56 3.8-4.8 6.9/307=33, ~93=11, 937/2404=11, ~2387=9 H CYS 69 - QD PHE 347 far 5 97 5 - 4.7-8.1 H GLU 60 - QD PHE 347 far 0 81 0 - 9.3-11.5 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 0 out of 4 assignments used, quality = 0.00: H ARG 70 + QD PHE 47 far 0 100 0 - 5.1-7.4 H ARG 70 + QD PHE 347 far 0 100 0 - 5.9-8.7 H GLU 41 + QD PHE 47 far 0 100 0 - 8.9-10.0 H LEU 73 + QD PHE 47 far 0 60 0 - 9.1-10.7 Violated in 20 structures by 1.76 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 0 out of 5 assignments used, quality = 0.00: H GLN 91 - QE PHE 347 poor 20 63 33 98 2.7-7.4 1150/2.2=51, 403/402=47, ~87=43, 4.0/3205=39...(11) H GLN 91 - QE PHE 47 far 2 63 3 - 4.2-6.4 H ARG 70 - QE PHE 47 far 0 90 0 - 5.3-7.3 H ARG 70 - QE PHE 347 far 0 90 0 - 5.6-7.8 H GLU 41 - QE PHE 47 far 0 89 0 - 7.6-10.4 Violated in 16 structures by 0.47 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 8 85 10 - 2.5-6.5 QE PHE 47 - QD PHE 347 far 8 100 8 - 1.8-4.5 H GLU 67 - QD PHE 347 far 2 85 3 - 2.8-4.8 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.2-6.9 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 6.2-8.1 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 6.4-7.7 H TRP 72 - QD PHE 47 far 0 76 0 - 7.9-9.3 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 8.1-10.1 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 4 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 10 100 10 - 1.8-4.5 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 7.2-18.3 HE21 GLN 105 - QE PHE 347 far 0 98 0 - 8.6-18.0 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 = 0.94: HA PHE 47 + QD PHE 47 OK 94 98 98 98 2.5-3.5 3.7=86, 3.0/131=42, 1975/306=27, ~674=25...(10) HA PHE 47 - QD PHE 347 far 0 98 0 - 5.5-9.7 HA GLU 41 - QD PHE 47 far 0 63 0 - 6.6-7.9 HA GLU 41 - QD PHE 347 far 0 63 0 - 8.9-12.1 Violated in 1 structures by 0.01 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.72: HA LEU 65 + QD PHE 47 OK 72 76 98 97 1.4-3.4 2386=55, 4.0/2404=44, 3.0/302=40, 93/2.2=37...(9) HA GLN 91 - QD PHE 347 poor 20 60 33 - 2.8-8.6 HA LEU 65 - QD PHE 347 far 9 76 13 - 3.5-5.9 HA GLN 91 - QD PHE 47 far 0 60 0 - 4.9-8.1 HA LEU 89 - QD PHE 347 far 0 100 0 - 6.9-13.0 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.5-11.0 HA GLN 59 - QD PHE 347 far 0 92 0 - 8.7-11.9 HA GLN 59 - QD PHE 47 far 0 92 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 1 out of 14 assignments used, quality = 0.41: HA LEU 45 + QD PHE 47 OK 41 90 55 82 2.2-4.3 1958/4.3=39, 673/131=37, 7.5/1837=16, 8.4/101=13...(9) HA ARG 66 - QD PHE 47 far 12 81 15 - 3.1-6.3 HA ARG 66 - QD PHE 347 far 0 81 0 - 5.1-6.3 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 5.2-11.8 HA LEU 62 - QD PHE 47 far 0 100 0 - 5.8-8.8 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 6.4-11.3 HA LEU 62 - QD PHE 347 far 0 100 0 - 6.6-9.0 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 6.9-12.2 HA LEU 45 - QD PHE 347 far 0 90 0 - 7.2-11.0 HA2 GLY 94 - QD PHE 47 far 0 78 0 - 8.1-10.7 HA LEU 93 - QD PHE 347 far 0 65 0 - 8.4-13.8 HA LEU 84 - QD PHE 47 far 0 90 0 - 9.2-10.7 HA LEU 93 - QD PHE 47 far 0 65 0 - 9.6-12.9 HA GLU 113 - QD PHE 347 far 0 85 0 - 9.9-15.7 Violated in 1 structures by 0.00 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 4 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 10 100 10 - 2.1-4.2 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 8.6-13.9 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 9.9-14.7 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 6 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.4-2.7 444/2.4=81, 4.6=77, 767/149=60, 2.9/1864=36...(30) H LEU 93 + QD PHE 392 OK 72 100 75 96 2.3-4.7 440=37, 444/3248=22, 3.6/3239=19, 3249/2.5=18...(28) H LEU 62 + QD PHE 392 OK 60 98 63 98 1.4-4.0 3.6/8145=68, 4.4/8215=53, 887/8289=30, 187/2.2=24...(20) H LEU 62 + QD PHE 92 OK 52 98 58 92 1.7-5.6 186=22, 4.4/147=22, 3.0/1852=20, 886/2760=20...(20) H GLN 64 - QD PHE 92 far 0 100 0 - 4.9-8.4 H GLN 64 - QD PHE 392 far 0 100 0 - 5.4-7.9 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 4 out of 17 assignments used, quality = 0.90: HA LEU 93 + QD PHE 92 OK 60 65 93 98 1.9-4.3 3.9/149=58, 2.9/440=38, ~444=34, 1864=30...(16) HA LEU 62 + QD PHE 392 OK 46 100 48 97 2.9-5.4 3.9/8215=53, 4.9/8145=41, 2368/8289=34, 428/4.4=30...(17) HA2 GLY 94 + QD PHE 392 OK 33 78 50 84 2.0-9.3 ~130=31, 3.4/445=24, 112/2.2=13, 2.9/432=12...(18) HA LEU 62 + QD PHE 92 OK 29 100 33 89 1.9-4.9 3.9/147=21, 779/8215=21, 8202/2760=19, 1852=19...(16) HA LEU 93 - QD PHE 392 poor 18 65 35 80 3.4-5.5 2.9/440=22, 1864=14, 6.1/3244=11, 112/2.2=11...(16) HA3 GLY 94 - QD PHE 392 poor 18 98 23 82 2.4-9.1 ~130=31, 3.4/445=24, 112/2.2=16, 2.9/432=12...(15) HA GLU 113 - QD PHE 392 far 15 85 18 - 2.3-8.4 HD3 PRO 112 - QD PHE 392 far 3 65 5 - 4.0-9.9 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 4.4-8.2 HA GLU 113 - QD PHE 92 far 0 85 0 - 4.8-7.6 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 4.8-6.4 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 5.1-6.6 HA ARG 66 - QD PHE 92 far 0 81 0 - 7.6-10.4 HA VAL 104 - QD PHE 92 far 0 87 0 - 7.9-9.8 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.1-10.2 HA VAL 104 - QD PHE 392 far 0 87 0 - 9.4-13.2 HA LEU 45 - QD PHE 392 far 0 90 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 4 out of 12 assignments used, quality = 0.97: HA PHE 92 + QD PHE 92 OK 93 96 100 97 1.6-3.2 3.7=76, 3.6/440=24, 3.0/129=23, 2394/8289=22...(23) HA PHE 92 + QD PHE 392 OK 42 96 48 92 1.5-5.5 2394/8289=23, 3239=23, 3.0/3244=16, 3.0/3248=16...(23) HA PRO 112 + QD PHE 392 OK 22 100 33 67 1.2-7.1 2.3/152=15, 2289/8215=13, 2.3/144=10, 3744/3200=9...(16) HA PRO 112 + QD PHE 92 OK 22 100 38 58 1.8-5.3 2289/8215=18, 3744/3200=15, 3742/1687=14, 2.3/152=7...(13) HA GLN 59 - QD PHE 392 poor 20 71 43 65 1.9-4.7 111/2.2=14, 4.9/8254=14, 7.3/8145=10, 2195/8215=9...(17) HA GLN 59 - QD PHE 92 poor 14 71 20 - 2.9-6.2 HA GLN 91 - QD PHE 392 far 2 97 3 - 2.0-8.0 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.8-6.6 HB3 SER 111 - QD PHE 392 far 0 95 0 - 5.8-12.2 HB3 SER 111 - QD PHE 92 far 0 95 0 - 6.5-10.3 HA GLN 105 - QD PHE 92 far 0 99 0 - 6.9-9.6 HA GLN 105 - QD PHE 392 far 0 99 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QE PHE 392 far 0 93 0 - 4.6-7.9 QE TYR 52 + QE PHE 92 far 0 93 0 - 5.1-6.8 Violated in 20 structures by 1.34 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 2 out of 2 assignments used, quality = 0.53: HA PRO 58 + QE PHE 392 OK 41 87 48 100 2.4-5.7 116/2.2=68, 3.8/157=59, ~168=56, 2.3/156=49...(17) HA PRO 58 + QE PHE 92 OK 21 87 30 79 3.2-6.1 2.3/2175=31, 2.3/156=28, ~2174=13, ~2169=13...(11) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 4.30 A increased from 3.44 A): 5 out of 16 assignments used, quality = 0.95: HA GLN 59 + QE PHE 392 OK 73 95 83 94 1.8-4.2 5.9/157=32, 4.9/156=26, 5.3/110=23, 2195/8216=19...(20) HA GLN 59 + QE PHE 92 OK 49 95 65 80 1.4-5.5 4.9/2175=18, 4.9/2170=16, 2197/162=15, 2195/8216=14...(15) HA PHE 92 + QE PHE 392 OK 30 73 45 91 3.0-6.7 435/130=30, 3239/2.2=19, ~3244=17, ~3248=17...(24) HA PRO 112 + QE PHE 92 OK 28 97 40 71 2.0-6.2 3742/1688=31, 2289/8216=24, 3805/964=13, 108/2.2=9...(10) HA PRO 112 + QE PHE 392 OK 23 97 33 72 2.4-7.4 3746/8216=18, ~152=15, 3278/3290=11, ~144=9...(15) HA PHE 92 - QE PHE 92 far 11 73 15 - 4.0-4.9 HA GLN 91 - QE PHE 392 far 2 100 3 - 4.1-9.9 HB3 SER 111 - QE PHE 92 far 0 71 0 - 6.7-10.9 HB3 SER 111 - QE PHE 392 far 0 71 0 - 6.7-12.2 HA GLN 105 - QE PHE 92 far 0 100 0 - 7.2-8.9 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.6-8.6 QA GLY 121 - QE PHE 92 far 0 99 0 - 9.0-10.8 QA GLY 121 - QE PHE 392 far 0 99 0 - 9.5-12.0 HA GLN 105 - QE PHE 392 far 0 100 0 - 9.6-11.6 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.6-11.4 QA GLY 127 - QE PHE 92 far 0 100 0 - 9.7-19.8 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 4 out of 15 assignments used, quality = 0.83: HA LEU 93 + QE PHE 92 OK 48 65 85 86 2.1-5.0 3.9/3290=28, 1864/2.2=28, ~440=23, 3261/165=19...(10) HA3 GLY 94 + QE PHE 392 OK 37 98 48 79 2.9-10.5 2.9/130=54, ~445=14, 4.9/160=12, ~432=9...(11) HA2 GLY 94 + QE PHE 392 OK 32 78 48 85 2.0-10.6 2.9/130=54, 3332/3354=24, ~445=14, 4.9/160=12...(13) HA LEU 93 + QE PHE 392 OK 25 65 50 76 2.4-6.8 3.6/130=47, ~440=13, 1864/2.2=13, 3.9/3290=13...(9) HA GLU 113 - QE PHE 392 poor 16 85 45 43 2.1-8.6 3842/162=15, 8156/2309=15, 3837/2302=7, 3824/964=5...(7) HA LEU 62 - QE PHE 92 far 12 100 13 - 3.4-6.3 HA LEU 62 - QE PHE 392 far 5 100 5 - 3.9-7.5 HA GLU 113 - QE PHE 92 far 2 85 3 - 3.8-7.4 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 5.3-9.4 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 5.4-10.3 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 5.9-8.0 HA VAL 104 - QE PHE 92 far 0 87 0 - 6.0-8.6 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 6.0-7.5 HA VAL 104 - QE PHE 392 far 0 87 0 - 9.0-11.2 HA ARG 66 - QE PHE 92 far 0 81 0 - 9.7-12.2 Violated in 2 structures by 0.06 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 poor 10 100 35 29 1.9-4.9 2170/168=8, 2302/8306=7, 162/176=4, 2175/170=4...(8) 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 392 far 12 93 13 - 1.7-6.8 QD PHE 92 - QE PHE 392 far 4 87 5 - 2.1-4.2 HZ PHE 92 - QE PHE 392 lone 2 99 25 9 1.9-4.9 113=5, 176/162=4, ~113=1 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 3.1-7.8 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 5.6-12.7 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 8.1-11.5 HE22 GLN 64 - QE PHE 392 far 0 60 0 - 8.2-11.9 H PHE 50 - QE PHE 392 far 0 100 0 - 8.3-13.9 H PHE 50 - QE PHE 92 far 0 100 0 - 8.8-12.8 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 392 far 2 93 3 - 3.9-9.6 QE TYR 52 + HZ PHE 92 far 0 93 0 - 4.6-8.6 Violated in 19 structures by 0.97 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.32: HA PRO 58 + HZ PHE 392 OK 32 99 33 99 3.4-8.0 2.3/168=86, 110/2.2=42, 2.3/170=40, ~156=30...(12) HA PRO 58 - HZ PHE 92 far 17 99 18 - 3.0-8.0 Violated in 9 structures by 0.89 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.91 A increased from 3.47 A): 1 out of 8 assignments used, quality = 0.85: HA ALA 116 + HZ PHE 92 OK 85 97 90 97 1.9-3.9 3892=51, 2.1/176=47, 3883/174=37, 5.0/178=33...(10) HA GLN 59 - HZ PHE 392 far 14 81 18 - 3.4-6.5 HA ALA 116 - HZ PHE 392 far 12 97 13 - 2.7-6.5 HA GLN 59 - HZ PHE 92 poor 11 81 30 46 1.9-6.6 2196/8306=14, 2197/176=12, 4.9/2169=8, 4.9/170=8...(9) HA ALA 115 - HZ PHE 92 far 5 100 5 - 3.9-8.5 HA ALA 115 - HZ PHE 392 far 0 100 0 - 6.2-9.0 HA LEU 89 - HZ PHE 392 far 0 100 0 - 6.4-9.9 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.5-9.1 Violated in 6 structures by 0.09 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 far 0 89 0 - 4.7-9.9 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 HE3 TRP 72 - HZ2 TRP 372 far 0 100 0 - 5.8-10.0 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 = 0.24: HA LEU 87 + HH2 TRP 72 OK 24 96 28 90 1.6-5.1 121/2.5=53, 4.0/3090=44, 3.7/203=32, 250/5.0=26...(6) HA LEU 87 - HH2 TRP 372 far 2 96 3 - 3.4-7.4 Violated in 10 structures by 0.29 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.49: HA LEU 87 + HZ2 TRP 72 OK 49 100 50 98 1.9-4.2 120/2.5=75, 3.7/190=62, 250/2.8=44, 4.0/192=42...(7) HA LEU 87 - HZ2 TRP 372 far 7 100 8 - 3.8-8.1 HA PRO 38 - HZ2 TRP 72 far 0 76 0 - 9.0-14.4 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 3.0-4.1 4.2=100 HB2 TRP 72 - HE3 TRP 372 far 0 97 0 - 6.4-11.2 Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.25: HA CYS 69 + HE3 TRP 72 OK 25 98 28 93 3.7-4.8 3.5/136=39, 213/2.5=38, 2637/124=29, 2638/4.2=29...(8) HA CYS 69 - HE3 TRP 372 far 0 98 0 - 8.3-11.0 Violated in 13 structures by 0.70 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 4.10 A increased from 3.85 A): 1 out of 3 assignments used, quality = 0.86: HB3 TRP 72 + HE3 TRP 72 OK 86 99 88 99 3.3-4.0 4.2=94, 2633/125=40, 2637/123=33, 228/5.7=32...(11) HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 5.7-13.2 HB3 TRP 72 - HE3 TRP 372 far 0 99 0 - 8.0-12.3 Violated in 5 structures by 0.03 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 10 assignments used, quality = 0.21: QB ALA 43 + HE3 TRP 72 OK 21 98 23 94 4.2-6.5 1629/4.2=61, 223/5.1=52, 2635/4.2=48, 258/5.3=25 QG ARG 66 - HE3 TRP 372 far 0 65 0 - 5.6-8.4 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 6.1-11.8 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 6.9-12.0 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 8.4-10.1 QB ALA 43 - HE3 TRP 372 far 0 98 0 - 9.0-10.8 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 9.1-15.2 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 9.9-14.7 Violated in 14 structures by 0.58 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 - 5.7-10.3 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 - 6.1-9.2 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 = 0.88: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.7-4.3 4.5=94, 3250/2.4=54, 1166/8145=49, 3.0/108=38...(29) H PHE 92 + QD PHE 392 OK 46 78 60 99 3.3-5.2 2401/8289=37, 3247/2.5=27, 424=26, 2317/8215=25...(29) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 1 out of 8 assignments used, quality = 0.39: H GLY 94 + QE PHE 392 OK 39 90 50 85 1.4-8.6 2.9/112=17, 432/2.2=17, 1181/3354=16, 2.9/112=14...(18) H ALA 61 - QE PHE 92 poor 17 57 30 - 1.9-7.5 H ALA 117 - QE PHE 92 far 15 100 15 - 4.0-6.2 H GLY 94 - QE PHE 92 far 9 90 10 - 4.4-6.4 H ALA 61 - QE PHE 392 far 7 57 13 - 4.0-6.1 H ALA 117 - QE PHE 392 far 5 100 5 - 4.1-8.3 H GLU 90 - QE PHE 392 far 0 96 0 - 5.4-9.4 H GLU 90 - QE PHE 92 far 0 96 0 - 7.2-9.0 Violated in 7 structures by 1.74 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 0 68 0 - 5.2-6.3 H VAL 119 + QE PHE 392 far 0 68 0 - 6.8-9.0 Violated in 20 structures by 1.50 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.70 A increased from 4.42 A): 4 out of 8 assignments used, quality = 0.96: H LEU 62 + QE PHE 392 OK 68 99 70 98 2.9-6.1 3.6/8146=65, 4.4/8216=54, 187=35, 186/2.2=28...(20) H LEU 93 + QE PHE 92 OK 64 78 83 99 2.8-5.0 444/4.4=49, 440/2.2=43, 6.4=39, 4.7/3290=32...(18) H LEU 62 + QE PHE 92 OK 42 99 48 90 1.8-6.0 186/2.2=30, 187=26, 4.4/166=24, 4.4/2302=20...(15) H LEU 93 + QE PHE 392 OK 37 78 50 94 2.1-6.4 4.5/130=51, 440/2.2=25, 4.7/3290=15, ~1864=15...(23) H GLN 64 - QE PHE 92 far 0 89 0 - 5.9-9.5 H GLN 64 - QE PHE 392 far 0 89 0 - 6.4-10.0 H ALA 102 - QE PHE 92 far 0 57 0 - 8.4-10.7 H ALA 102 - QE PHE 392 far 0 57 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 4 out of 8 assignments used, quality = 0.99: H ALA 116 + QE PHE 92 OK 92 97 95 100 1.8-4.2 982/1688=75, 964=58, 977/8216=47, 2.9/162=47...(18) H GLN 59 + QE PHE 392 OK 74 99 75 99 1.6-3.6 839/1688=53, 5.0/157=49, 3.5/110=41, 3.9/156=38...(26) H GLN 59 + QE PHE 92 OK 59 99 65 92 3.0-5.2 1672/8146=38, 3.9/2175=26, 3.9/2170=23, 3.5/110=21...(21) H ALA 116 + QE PHE 392 OK 34 97 43 82 1.1-6.4 2.9/162=28, 964=24, 977/2309=19, ~176=14...(16) H LEU 89 - QE PHE 392 far 0 96 0 - 5.3-10.0 H LEU 89 - QE PHE 92 far 0 96 0 - 7.1-8.9 H GLN 101 - QE PHE 92 far 0 100 0 - 7.4-8.9 H GLN 101 - QE PHE 392 far 0 100 0 - 7.4-12.0 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: HE ARG 48 + HH2 TRP 72 far 0 100 0 - 5.7-12.2 Violated in 20 structures by 4.99 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 0 100 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.88 A increased from 4.59 A): 1 out of 3 assignments used, quality = 0.82: H ARG 70 + HE3 TRP 72 OK 82 100 88 94 3.3-4.7 3.5/123=74, 991/208=45, 195/4.3=41, 222/8.7=16 H GLU 41 - HE3 TRP 72 far 5 100 5 - 4.4-8.0 H ARG 70 - HE3 TRP 372 far 0 100 0 - 5.5-7.8 Violated in 5 structures by 0.32 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 - 5.8-8.4 H ARG 78 + HE3 TRP 72 far 0 89 0 - 6.7-8.0 H LEU 84 + HE3 TRP 372 far 0 100 0 - 9.4-11.0 Violated in 20 structures by 2.91 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 4 100 50 8 1.3-4.8 5.4/2438=2, 6.4/2432=2, 5.2/2437=2, 6.8/199=2 HA LEU 86 - HZ2 TRP 72 far 0 76 0 - 6.2-8.6 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 6.5-9.5 HA LEU 86 - HZ2 TRP 372 far 0 76 0 - 8.0-13.0 HA3 GLY 39 - HZ2 TRP 72 far 0 100 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 9 assignments used, quality = 0.00: HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 5.1-8.4 HA LEU 68 + HZ2 TRP 372 far 0 100 0 - 5.2-6.8 HA GLU 90 + HZ2 TRP 372 far 0 71 0 - 6.1-12.1 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 6.6-9.4 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 6.9-9.8 HA GLU 85 + HZ2 TRP 72 far 0 97 0 - 8.0-10.1 HA2 GLY 39 + HZ2 TRP 72 far 0 100 0 - 8.3-12.0 HA GLU 90 + HZ2 TRP 72 far 0 71 0 - 8.6-11.2 HA GLU 85 + HZ2 TRP 372 far 0 97 0 - 8.8-11.2 Violated in 18 structures by 0.41 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 392 far 0 92 0 - 6.3-8.7 QE TYR 52 + QD PHE 92 far 0 92 0 - 6.4-8.5 Violated in 20 structures by 2.00 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 2 out of 4 assignments used, quality = 0.87: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.6 2.4=100 HB2 PHE 92 + QD PHE 392 OK 22 83 30 87 2.1-4.7 1.8/3244=20, 3248=17, 3.0/3239=15, 444/440=14...(23) HD2 ARG 66 - QD PHE 392 far 0 99 0 - 7.0-9.9 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 7.4-10.5 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 7 assignments used, quality = 0.00: HB VAL 88 + QD PHE 392 far 2 100 3 - 4.3-8.9 HB VAL 88 + QD PHE 92 far 0 100 0 - 5.7-7.5 HG3 GLU 60 + QD PHE 392 far 0 63 0 - 6.7-9.4 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 7.2-11.8 QB GLN 107 + QD PHE 92 far 0 65 0 - 7.7-11.3 QB GLN 107 + QD PHE 392 far 0 65 0 - 8.7-14.3 HB2 LEU 87 + QD PHE 392 far 0 100 0 - 9.3-11.4 Violated in 20 structures by 1.42 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 3 out of 13 assignments used, quality = 0.65: HB2 LEU 93 + QD PHE 92 OK 33 83 43 93 2.4-4.8 3.1/149=58, 2.9/1864=25, 4.0/440=23, 3.1/3296=22...(12) QB ALA 61 + QD PHE 92 OK 29 89 48 69 1.8-5.9 3.6/186=12, 1598/8289=12, 1166/424=10, 8209/8215=10...(15) QB ALA 61 + QD PHE 392 OK 26 89 30 99 1.9-5.5 8145=88, 8146/2.2=65, 1166/4.4=29, 1598/8289=27...(15) HB3 PRO 112 - QD PHE 392 poor 19 100 28 68 1.1-7.5 3751/8215=20, 1.8/152=18, 8266/2308=14, 2.3/108=7...(14) HB3 PRO 112 - QD PHE 92 far 17 100 18 - 1.9-5.9 HB2 LEU 93 - QD PHE 392 far 6 83 8 - 3.3-5.9 HB3 GLU 113 - QD PHE 392 far 0 99 0 - 4.0-10.8 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 5.1-8.7 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 5.3-10.8 HG LEU 118 - QD PHE 392 far 0 73 0 - 5.9-12.6 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.5-10.9 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 6.9-9.7 HB3 ARG 103 - QD PHE 92 far 0 99 0 - 9.9-12.9 Violated in 1 structures by 0.01 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 4.12 A increased from 3.29 A): 3 out of 4 assignments used, quality = 0.95: QB ALA 115 + QD PHE 92 OK 86 99 88 99 2.5-4.1 1688/2.2=78, 1687=71, 1678/8215=49, 178/3.8=49...(14) HG LEU 62 + QD PHE 392 OK 47 83 58 100 1.5-4.6 2.1/8215=85, ~8216=48, 2.1/2301=21, 7.0/8145=21...(25) HG LEU 62 + QD PHE 92 OK 34 83 43 97 1.5-5.8 2.1/147=33, ~8212=22, 2278/8215=20, ~3238=19...(22) QB ALA 115 - QD PHE 392 far 15 99 15 - 1.4-6.1 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 4.44 A increased from 3.74 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + QD PHE 92 OK 92 100 93 100 1.3-4.4 2308=45, 8212/2.4=40, 8209/8145=32, 3238/2.4=32...(35) QD2 LEU 62 + QD PHE 392 OK 87 100 88 100 1.9-3.9 8215=97, 8216/2.2=85, 1678/1687=40, 2361/8289=39...(39) Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QD PHE 92 far 12 100 13 - 3.6-5.2 QD1 LEU 96 + QD PHE 392 far 0 100 0 - 4.1-6.9 Violated in 17 structures by 0.68 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 93 - QD PHE 92 poor 16 73 28 80 1.9-4.9 3289=25, 767/4.6=22, 2.1/3296=18, 3.9/1864=16...(12) QD1 LEU 65 - QD PHE 92 far 14 83 18 - 2.0-4.6 QD1 LEU 65 - QD PHE 392 far 8 83 10 - 2.9-4.9 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 4.2-6.4 Violated in 1 structures by 0.03 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 4.66 A increased from 3.72 A): 3 out of 16 assignments used, quality = 0.76: QD1 LEU 93 + QD PHE 92 OK 53 63 85 100 1.7-5.0 2.1/149=99, 766/4.6=53, 3296=38, 3.9/1864=36...(16) QG1 VAL 88 + QD PHE 92 OK 31 100 33 95 3.4-5.2 2760=42, 2262/8215=29, 5.8/3192=23, 2769/4.5=22...(15) QG1 VAL 88 + QD PHE 392 OK 25 100 28 92 2.3-6.1 2262/8215=46, 8202/1852=21, 2769/4.4=19, 2760=19...(16) HB3 LEU 96 - QD PHE 92 poor 19 95 20 - 3.9-7.4 QD1 LEU 93 - QD PHE 392 poor 19 63 30 - 3.3-5.4 QD2 LEU 118 - QD PHE 92 far 2 99 3 - 4.7-8.9 HB3 LEU 96 - QD PHE 392 far 0 95 0 - 4.9-8.9 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 5.8-11.3 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 6.0-8.4 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 6.3-10.1 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 6.7-8.1 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 7.3-8.6 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 7.8-12.1 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 7.9-10.0 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 8.5-12.1 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 8.8-10.6 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 119 + QD PHE 92 far 0 65 0 - 4.7-6.0 QG1 VAL 119 + QD PHE 392 far 0 65 0 - 5.6-7.4 QD1 LEU 68 + QD PHE 92 far 0 83 0 - 7.6-11.1 QD1 LEU 68 + QD PHE 392 far 0 83 0 - 8.4-11.3 Violated in 20 structures by 1.16 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 16 assignments used, quality = 0.59: HB2 PRO 112 + QD PHE 392 OK 36 93 50 78 1.8-7.3 3752/8215=33, 8264/2308=16, 1.8/144=16, 2.3/108=10...(14) HB3 PRO 58 + QD PHE 392 OK 35 98 38 96 3.3-5.2 8254=54, ~157=45, ~156=32, ~110=28...(11) QB GLN 59 - QD PHE 392 poor 20 68 35 83 2.5-6.3 7.0/8145=22, 5.4/8254=20, 170/3.8=19, ~111=15...(19) HB2 PRO 112 - QD PHE 92 poor 17 93 25 74 2.8-6.0 8264/8215=37, 3752/147=14, 3793/3200=13, 3794/2760=12...(12) QB GLN 59 - QD PHE 92 far 10 68 15 - 2.8-7.3 HB3 PRO 58 - QD PHE 92 far 10 98 10 - 3.2-6.5 QB GLU 114 - QD PHE 92 far 0 57 0 - 4.6-8.3 QB GLU 114 - QD PHE 392 far 0 57 0 - 5.3-10.0 HG2 PRO 109 - QD PHE 92 far 0 78 0 - 5.4-7.8 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 6.1-10.1 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 6.4-10.2 QB GLN 105 - QD PHE 92 far 0 97 0 - 7.6-9.4 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 8.4-12.3 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 8.6-10.7 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 9.1-12.2 QB GLN 105 - QD PHE 392 far 0 97 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.41: QD2 LEU 96 + QD PHE 92 OK 23 99 25 94 2.8-6.1 3349/2.2=47, ~165=36, ~3354=35, 183/3.8=32...(13) QD2 LEU 96 + QD PHE 392 OK 23 99 33 71 3.8-7.7 167/2.2=20, ~3354=17, ~165=16, 183/3.8=13...(12) Violated in 5 structures by 0.13 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.5 4.4=100 HB2 PHE 92 - QE PHE 392 far 6 83 8 - 3.7-5.3 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 7.3-11.2 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 8.6-12.2 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 2 65 3 - 4.5-7.8 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 4.9-9.6 Violated in 20 structures by 1.32 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 2 out of 10 assignments used, quality = 0.69: HB2 PRO 58 + QE PHE 392 OK 55 100 55 100 1.1-5.2 168/2.2=83, 2.3/157=73, 2.3/110=43, ~116=42...(22) HB2 PRO 58 + QE PHE 92 OK 32 100 35 92 2.5-5.8 1.8/2175=29, 2132/162=28, 2170=23, 2.3/110=21...(17) HG2 GLN 101 - QE PHE 92 far 0 92 0 - 5.0-9.0 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 5.1-12.3 HG2 GLU 60 - QE PHE 92 far 0 89 0 - 5.3-11.1 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.4-8.8 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 6.5-10.8 HG2 GLU 60 - QE PHE 392 far 0 89 0 - 6.5-8.7 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 7.2-12.6 QG GLN 105 - QE PHE 392 far 0 97 0 - 7.6-11.0 Violated in 3 structures by 0.01 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 1 out of 16 assignments used, quality = 0.43: HG2 PRO 58 + QE PHE 392 OK 43 87 50 98 2.3-4.0 ~168=46, 2.3/156=41, 3.8/110=29, ~8260=28...(19) HG2 PRO 58 - QE PHE 92 far 9 87 10 - 3.4-5.4 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 4.9-11.1 HB VAL 119 - QE PHE 92 far 0 98 0 - 5.0-7.0 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 5.4-10.4 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 5.8-12.2 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 6.2-11.8 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.3-9.6 HB VAL 119 - QE PHE 392 far 0 98 0 - 6.6-9.2 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 6.7-11.4 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.9-10.3 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 7.0-9.8 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 7.9-12.3 QG GLU 54 - QE PHE 92 far 0 92 0 - 7.9-13.9 QG GLU 54 - QE PHE 392 far 0 92 0 - 9.0-13.8 QB GLN 107 - QE PHE 392 far 0 83 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 0 out of 14 assignments used, quality = 0.00: QB ALA 61 + QE PHE 92 far 13 89 15 - 2.2-6.9 HB3 PRO 112 + QE PHE 392 far 5 100 5 - 2.7-8.1 HB3 PRO 112 + QE PHE 92 far 2 100 3 - 3.3-7.2 QB ALA 61 + QE PHE 392 far 2 89 3 - 3.4-5.9 HB2 LEU 93 + QE PHE 392 far 2 83 3 - 1.4-7.6 HB2 LEU 93 + QE PHE 92 far 0 83 0 - 3.9-6.7 HB3 GLU 113 + QE PHE 392 far 0 99 0 - 4.1-10.9 HB3 PRO 109 + QE PHE 92 far 0 73 0 - 4.3-8.7 HG LEU 118 + QE PHE 92 far 0 73 0 - 4.5-9.1 HB3 GLU 113 + QE PHE 92 far 0 99 0 - 6.0-9.4 HG LEU 118 + QE PHE 392 far 0 73 0 - 6.1-11.1 HB3 PRO 109 + QE PHE 392 far 0 73 0 - 7.0-10.2 HB3 ARG 103 + QE PHE 92 far 0 99 0 - 7.9-11.2 HG LEU 122 + QE PHE 92 far 0 73 0 - 9.4-12.2 Violated in 10 structures by 0.13 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 = 0.96: HB3 PRO 58 + QE PHE 92 OK 71 92 90 86 1.9-4.3 1.8/156=29, 2175=28, 2.3/110=22, 170/2.2=18...(14) HB3 PRO 58 + QE PHE 392 OK 67 92 73 100 1.0-3.5 2.3/157=74, ~168=58, 1.8/156=49, 8254/2.2=45...(21) QB GLN 59 + QE PHE 392 OK 42 83 53 96 0.9-5.5 170/2.2=28, 1620/1657=27, 6.4/157=26, 2.5/111=24...(27) QB GLN 59 + QE PHE 92 OK 26 83 40 77 1.8-6.4 1620/1657=17, 2.5/111=16, 5.4/2175=16, 5.4/2170=14...(19) HB2 PRO 112 - QE PHE 392 poor 20 99 28 74 1.9-8.2 3752/8216=29, 152/2.2=24, 8265/2302=15, 8264/2309=15...(10) HB2 PRO 112 - QE PHE 92 far 10 99 10 - 2.9-7.0 QB GLU 114 - QE PHE 92 far 6 73 8 - 4.1-8.2 HG2 PRO 109 - QE PHE 92 far 0 90 0 - 4.4-8.1 QB GLU 114 - QE PHE 392 far 0 73 0 - 5.3-9.6 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 6.5-9.7 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 6.9-11.6 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 7.2-9.2 QB GLN 105 - QE PHE 92 far 0 100 0 - 7.5-9.1 QB GLN 105 - QE PHE 392 far 0 100 0 - 8.4-11.8 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 9.9-16.6 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.75 A increased from 4.22 A): 2 out of 4 assignments used, quality = 0.87: QB ALA 95 + QE PHE 92 OK 76 98 88 89 3.5-5.4 3310/8146=29, 1716/5.6=28, 5.7/165=28, 5.7/3349=27...(14) QB ALA 95 + QE PHE 392 OK 44 98 48 94 1.8-7.1 5.8/130=39, 1722=24, ~445=22, 3274/8.1=20...(21) QG ARG 48 - QE PHE 392 far 0 100 0 - 7.5-13.7 QG ARG 48 - QE PHE 92 far 0 100 0 - 7.6-12.0 Violated in 1 structures by 0.00 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 4.10 A increased from 3.86 A): 2 out of 6 assignments used, quality = 0.91: QB ALA 116 + QE PHE 92 OK 83 90 93 99 2.1-4.3 176/2.2=50, 4.6/1688=44, ~117=41, 1657=39...(20) QB ALA 116 + QE PHE 392 OK 50 90 63 88 1.2-4.8 8140/3354=31, 2132/156=26, 1657=25, 176/2.2=22...(16) HG3 GLN 91 - QE PHE 392 far 0 90 0 - 4.5-10.3 QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.1-9.3 QG2 THR 56 - QE PHE 392 far 0 83 0 - 6.1-8.9 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.7-9.3 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 4.44 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.92: QG1 VAL 119 + QE PHE 92 OK 92 100 93 100 3.1-4.4 3973=99, 174/2.2=91, 2.1/3977=50, 3951/165=43...(11) QG1 VAL 119 - QE PHE 392 far 0 100 0 - 4.7-6.6 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 5.3-8.9 QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.1-9.0 Violated in 3 structures by 0.06 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 93 + QE PHE 92 poor 20 60 33 - 1.8-6.0 QD1 LEU 65 + QE PHE 392 far 2 92 3 - 3.3-6.1 QD2 LEU 93 + QE PHE 392 far 2 60 3 - 3.0-7.5 QD1 LEU 65 + QE PHE 92 far 0 92 0 - 3.9-5.9 Violated in 9 structures by 0.22 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 4.29 A increased from 3.82 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QE PHE 92 OK 90 100 90 100 1.9-4.1 3354=62, 3951/3973=59, 3591/3580=50, 3320/1688=48...(19) QD1 LEU 96 + QE PHE 392 OK 41 100 48 87 2.5-7.0 3354=29, 8140/1657=29, ~153=22, 2.1/167=18...(18) Violated in 4 structures by 0.05 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.87 A increased from 3.90 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + QE PHE 392 OK 82 100 83 100 2.1-5.1 8215/2.2=97, 8216=88, ~8306=67, 1678/1688=65...(28) QD2 LEU 62 + QE PHE 92 OK 81 100 83 99 2.7-5.3 147/2.2=43, 2309=40, 8212/4.4=32, 2.1/2302=31...(21) Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.87 A increased from 4.10 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QE PHE 92 OK 87 100 88 100 1.2-5.2 3949/3973=71, 3349=70, 2.1/165=60, 3592/3580=52...(17) QD2 LEU 96 + QE PHE 392 OK 39 100 45 86 1.7-7.4 153/2.2=40, 3349=30, 2.1/165=27, 183/2.2=17...(13) Violated in 1 structures by 0.01 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.41: HB2 PRO 58 + HZ PHE 392 OK 41 100 43 97 1.5-7.2 2.3/116=49, 156/2.2=34, 1.8/170=34, ~157=33...(15) HB2 PRO 58 - HZ PHE 92 far 12 100 13 - 2.9-6.6 HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 4.6-10.5 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 4.7-14.3 QG GLN 105 - HZ PHE 92 far 0 97 0 - 7.1-11.0 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 7.1-12.8 QG GLN 105 - HZ PHE 392 far 0 97 0 - 7.4-12.9 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 7.5-12.3 HG2 GLU 60 - HZ PHE 392 far 0 89 0 - 8.0-10.8 HG2 GLU 114 - HZ PHE 392 far 0 100 0 - 9.7-13.9 Violated in 6 structures by 0.73 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 0 out of 15 assignments used, quality = 0.00: HG2 PRO 58 + HZ PHE 392 far 13 87 15 - 2.3-5.1 HG2 PRO 58 + HZ PHE 92 far 2 87 3 - 3.8-5.3 HB VAL 119 + HZ PHE 92 far 0 98 0 - 4.0-7.4 HG3 GLU 114 + HZ PHE 92 far 0 98 0 - 5.6-12.2 HB VAL 119 + HZ PHE 392 far 0 98 0 - 6.2-10.7 HG2 PRO 97 + HZ PHE 392 far 0 100 0 - 6.6-13.7 HB2 LEU 89 + HZ PHE 392 far 0 95 0 - 6.9-12.9 HG2 PRO 97 + HZ PHE 92 far 0 100 0 - 7.6-11.1 QB GLN 107 + HZ PHE 92 far 0 83 0 - 8.0-12.3 HG3 GLU 114 + HZ PHE 392 far 0 98 0 - 8.2-13.5 HB2 LEU 89 + HZ PHE 92 far 0 95 0 - 8.5-12.1 QG GLU 54 + HZ PHE 92 far 0 92 0 - 8.5-15.5 HB2 GLN 64 + HZ PHE 92 far 0 100 0 - 8.7-13.8 QG GLU 54 + HZ PHE 392 far 0 92 0 - 9.1-16.4 HB2 GLN 64 + HZ PHE 392 far 0 100 0 - 10.0-14.6 Violated in 14 structures by 0.18 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 2 out of 14 assignments used, quality = 0.53: HB3 PRO 58 + HZ PHE 392 OK 36 92 40 98 1.6-5.6 1.8/168=72, 2.3/116=48, ~157=32, 8254/3.8=24...(15) QB GLN 59 + HZ PHE 392 OK 26 83 40 77 1.7-7.2 5.4/168=26, 5.4/116=24, 1620/8133=13, 8303/8306=11...(13) HB3 PRO 58 - HZ PHE 92 poor 17 92 28 66 1.8-5.4 2175/2.2=17, 1.8/2169=14, ~156=13, 2174=13...(11) QB GLN 59 - HZ PHE 92 far 10 83 13 - 2.2-7.4 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 4.1-9.6 HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 5.3-8.4 QB GLU 114 - HZ PHE 92 far 0 73 0 - 5.5-10.1 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 5.7-10.6 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 6.5-14.2 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 6.6-10.4 QB GLN 105 - HZ PHE 92 far 0 100 0 - 7.4-11.0 QB GLU 114 - HZ PHE 392 far 0 73 0 - 7.5-10.5 QB GLN 105 - HZ PHE 392 far 0 100 0 - 8.1-13.8 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 8.2-11.0 Violated in 1 structures by 0.02 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 0 out of 14 assignments used, quality = 0.00: QB ALA 61 + HZ PHE 92 far 4 89 5 - 3.9-8.6 HB2 LEU 93 + HZ PHE 392 far 2 83 3 - 2.2-9.5 HB2 LEU 93 + HZ PHE 92 far 0 83 0 - 4.4-8.5 QB ALA 61 + HZ PHE 392 far 0 89 0 - 4.7-7.3 HB3 PRO 112 + HZ PHE 392 far 0 100 0 - 4.8-9.5 HG LEU 118 + HZ PHE 92 far 0 73 0 - 5.1-10.2 HB3 GLU 113 + HZ PHE 392 far 0 99 0 - 5.3-12.7 HB3 PRO 112 + HZ PHE 92 far 0 100 0 - 5.4-8.9 HB3 PRO 109 + HZ PHE 92 far 0 73 0 - 5.7-10.8 HB3 GLU 113 + HZ PHE 92 far 0 99 0 - 6.8-10.6 HB3 ARG 103 + HZ PHE 92 far 0 99 0 - 7.4-13.2 HG LEU 118 + HZ PHE 392 far 0 73 0 - 8.0-12.0 HB3 PRO 109 + HZ PHE 392 far 0 73 0 - 8.9-11.1 HG LEU 122 + HZ PHE 92 far 0 73 0 - 9.4-13.3 Violated in 18 structures by 0.38 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.33: QG1 VAL 119 + HZ PHE 92 OK 33 100 38 89 2.5-4.7 3973/2.2=48, 3972=35, 3883/117=23, 3951/182=22...(8) QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 4.5-7.6 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 7.1-10.9 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.9-10.9 Violated in 13 structures by 0.65 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 4.05 A increased from 3.81 A): 2 out of 6 assignments used, quality = 0.89: QB ALA 116 + HZ PHE 92 OK 83 90 95 96 1.3-4.2 2.1/117=66, 162/2.2=43, 4.6/178=39, 8133=26...(11) QB ALA 116 + HZ PHE 392 OK 36 90 55 72 1.6-5.9 8301/8306=35, 162/2.2=26, 8133=12, ~964=9...(11) HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 6.3-12.9 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.4-10.5 QG2 THR 56 - HZ PHE 392 far 0 83 0 - 7.5-11.0 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.6-11.4 Violated in 1 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 = 0.53: QB ALA 115 + HZ PHE 92 OK 53 100 55 97 1.5-6.1 1688/2.2=82, 1687/3.8=42, 5.0/117=36, 4.6/176=31...(7) HG LEU 62 - HZ PHE 392 poor 18 92 20 - 2.5-8.4 QB ALA 115 - HZ PHE 392 far 5 100 5 - 3.3-6.7 HG LEU 62 - HZ PHE 92 far 5 92 5 - 3.8-7.6 Violated in 6 structures by 0.41 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.63 A increased from 3.23 A): 2 out of 6 assignments used, quality = 0.94: QB ALA 115 + QE PHE 92 OK 92 100 93 100 1.4-4.0 1688=93, 178/2.2=53, 1687/2.2=43, 1678/8216=32...(14) HG LEU 62 + QE PHE 392 OK 24 92 28 95 1.9-6.6 2.1/8216=56, ~8215=40, ~8306=38, 145/2.2=16...(13) HG LEU 62 - QE PHE 92 far 16 92 18 - 1.9-6.2 QB ALA 115 - QE PHE 392 far 7 100 8 - 2.1-5.8 QB ALA 55 - QE PHE 92 far 0 71 0 - 9.7-13.0 QB ALA 55 - QE PHE 392 far 0 71 0 - 9.8-12.5 Violated in 1 structures by 0.01 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 119 + HZ PHE 92 far 0 97 0 - 3.9-5.8 QG2 VAL 119 + HZ PHE 392 far 0 97 0 - 4.9-7.8 HG LEU 65 + HZ PHE 92 far 0 90 0 - 7.3-10.8 HG LEU 65 + HZ PHE 392 far 0 90 0 - 8.2-11.6 Violated in 20 structures by 1.03 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.96 A increased from 4.41 A): 2 out of 2 assignments used, quality = 0.92: QD1 LEU 96 + HZ PHE 92 OK 87 100 88 100 1.9-4.9 3951/174=87, 165/2.2=60, 3320/178=56, 2.1/183=51...(10) QD1 LEU 96 + HZ PHE 392 OK 35 100 48 74 1.9-8.4 3354/2.2=28, 8140/8133=23, 2.1/183=20, ~167=17...(10) Violated in 5 structures by 0.16 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 5.23 A increased from 4.18 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + HZ PHE 92 OK 84 93 90 100 2.5-5.8 3949/174=86, 2.1/182=59, 3349/2.2=56, ~165=46...(8) QD2 LEU 96 + HZ PHE 392 OK 34 93 45 80 1.2-8.6 153/3.8=34, 2.1/182=24, 3349/2.2=23, ~3354=21...(9) Violated in 1 structures by 0.02 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 44 + HH2 TRP 72 far 10 81 13 - 3.6-8.4 HD2 ARG 70 + HH2 TRP 72 far 2 73 3 - 3.0-6.2 HD3 PRO 75 + HH2 TRP 72 far 2 68 3 - 3.9-7.8 HD2 ARG 44 + HH2 TRP 372 far 0 81 0 - 5.0-8.6 HD2 ARG 70 + HH2 TRP 372 far 0 73 0 - 5.7-7.6 QD ARG 74 + HH2 TRP 72 far 0 98 0 - 6.1-8.9 HD3 PRO 75 + HH2 TRP 372 far 0 68 0 - 6.6-10.1 QD ARG 74 + HH2 TRP 372 far 0 98 0 - 6.8-11.8 Violated in 13 structures by 0.25 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 44 + HZ2 TRP 72 poor 17 83 20 - 2.7-6.4 HD2 ARG 44 + HZ2 TRP 372 far 2 83 3 - 3.8-6.2 HD2 ARG 70 + HZ2 TRP 72 far 0 71 0 - 4.3-7.3 HD2 ARG 70 + HZ2 TRP 372 far 0 71 0 - 5.2-7.0 HD3 PRO 75 + HZ2 TRP 72 far 0 71 0 - 6.0-9.2 HD3 PRO 75 + HZ2 TRP 372 far 0 71 0 - 6.6-10.1 QD ARG 74 + HZ2 TRP 72 far 0 99 0 - 7.6-10.5 QD ARG 74 + HZ2 TRP 372 far 0 99 0 - 8.1-11.6 Violated in 6 structures by 0.12 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 1 out of 6 assignments used, quality = 0.83: HB2 CYS 69 + HZ2 TRP 72 OK 83 99 88 96 1.6-4.5 1.8/188=72, 200/2.5=56, 3.0/2538=36, 2550=15...(10) HB2 CYS 69 - HZ2 TRP 372 poor 20 99 20 - 2.2-6.4 HD3 ARG 44 - HZ2 TRP 72 far 0 100 0 - 4.0-7.5 HD3 ARG 44 - HZ2 TRP 372 far 0 100 0 - 4.4-6.8 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 6.5-9.3 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 8.2-10.9 Violated in 3 structures by 0.10 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.55: HB3 CYS 69 + HZ2 TRP 72 OK 55 68 85 95 2.1-4.5 1.8/186=77, ~200=40, 3.0/2538=37, ~253=15...(9) HB3 CYS 69 - HZ2 TRP 372 poor 15 68 23 - 2.8-5.2 QB GLU 90 - HZ2 TRP 372 far 0 97 0 - 4.5-8.5 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 5.7-8.4 HG3 GLN 64 - HZ2 TRP 372 far 0 100 0 - 8.9-12.3 Violated in 4 structures by 0.11 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 - 4.9-8.8 HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 5.1-9.0 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 7.2-11.0 HB2 LEU 89 + HZ2 TRP 372 far 0 71 0 - 8.2-13.8 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.4-13.0 HB2 GLN 64 + HZ2 TRP 372 far 0 99 0 - 9.4-12.3 HG3 GLU 76 + HZ2 TRP 372 far 0 99 0 - 9.7-16.5 Violated in 19 structures by 1.43 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 1 out of 17 assignments used, quality = 0.28: HG LEU 87 + HZ2 TRP 72 OK 28 68 43 97 1.3-5.6 2.1/192=51, 3.7/121=44, 203/2.5=41, ~3090=37...(11) HB3 GLU 41 - HZ2 TRP 72 far 7 95 8 - 3.4-6.5 QB LEU 84 - HZ2 TRP 72 far 5 65 8 - 3.8-6.2 HG LEU 87 - HZ2 TRP 372 far 2 68 3 - 3.1-8.7 HB2 LEU 45 - HZ2 TRP 72 far 2 65 3 - 4.0-8.8 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 4.6-7.4 HG LEU 86 - HZ2 TRP 72 far 0 76 0 - 4.8-8.3 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 6.4-10.8 HG LEU 86 - HZ2 TRP 372 far 0 76 0 - 6.5-12.8 HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 6.5-8.9 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.7-9.3 HB2 LEU 86 - HZ2 TRP 372 far 0 87 0 - 7.3-12.9 HB3 ARG 74 - HZ2 TRP 372 far 0 92 0 - 7.5-12.1 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 7.5-10.1 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 8.2-15.5 QB ARG 48 - HZ2 TRP 372 far 0 100 0 - 8.9-13.5 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 8.9-11.0 Violated in 16 structures by 0.83 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 4.65 A increased from 3.91 A): 1 out of 8 assignments used, quality = 0.67: ?HB3 LEU 73 + HZ2 TRP 72 OK 67 84 93 86 3.2-4.7 255/2.8=76, 1781/198=38, 3169/3095=5 HB3 LEU 86 - HZ2 TRP 72 far 0 100 0 - 5.6-8.9 HB3 LEU 86 - HZ2 TRP 372 far 0 100 0 - 5.9-13.0 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 6.1-9.1 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 6.6-8.5 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 7.5-10.9 HB3 LEU 89 - HZ2 TRP 372 far 0 100 0 - 9.1-12.2 Violated in 4 structures by 0.03 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.89: QD2 LEU 87 + HZ2 TRP 72 OK 89 100 90 99 1.5-4.0 2.1/190=68, 3090/2.5=62, 4.0/121=39, 3134/198=25...(12) QD2 LEU 87 - HZ2 TRP 372 poor 19 100 23 83 2.7-5.2 8227=55, 8228/5.0=31, 8222/1787=20, 3090/2.5=14...(8) ?HB3 LEU 73 - HZ2 TRP 72 poor 18 100 25 73 3.2-4.7 1894/198=34, 215/4.3=30, 204/2.5=27, 1895/1926=10...(6) HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 6.1-11.1 HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 7.9-10.8 Violated in 3 structures by 0.05 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.70 A increased from 4.18 A): 1 out of 10 assignments used, quality = 0.36: QD2 LEU 86 + HZ2 TRP 72 OK 36 99 40 90 2.4-6.5 3078=50, 3078/2.5=38, 6.3/121=34, 3049/3095=22...(6) QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 4.9-9.1 QD2 LEU 86 - HZ2 TRP 372 far 0 99 0 - 5.0-9.6 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 5.7-8.7 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 5.8-8.3 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 5.8-8.1 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 8.5-10.0 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 8.8-11.7 Violated in 4 structures by 0.25 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.85 A increased from 4.09 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 - HZ2 TRP 72 far 7 71 10 - 4.3-6.4 QD1 LEU 86 - HZ2 TRP 372 far 4 71 5 - 4.2-10.0 Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 3 out of 8 assignments used, quality = 0.75: HB3 ARG 44 + HZ2 TRP 72 OK 47 100 50 94 2.1-4.6 261/2.8=66, ~256=39, 226/5.0=36, ~263=33...(7) QD1 LEU 73 + HZ2 TRP 72 OK 33 96 35 100 3.3-6.4 2.1/198=75, 3.1/191=65, ~207=56, 206/2.5=52...(19) ?HB3 LEU 73 + HZ2 TRP 72 OK 28 41 95 72 3.2-4.7 210/5.0=31, 206/2.5=30, 217/4.3=19, 1777/198=15...(7) QD1 LEU 73 - HZ2 TRP 372 far 2 96 3 - 4.8-7.7 HB3 ARG 44 - HZ2 TRP 372 far 0 100 0 - 5.9-8.2 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 7.9-10.6 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 4.74 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + HZ2 TRP 72 OK 96 99 98 100 2.6-4.4 207/2.5=84, 3.1/191=66, 1787=55, 1791/2.8=54...(17) QD2 LEU 73 - HZ2 TRP 372 far 10 99 10 - 3.8-8.3 Violated in 2 structures by 0.01 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 0 out of 2 assignments used, quality = 0.00: HG3 ARG 44 + HZ2 TRP 72 far 12 97 13 - 3.5-6.1 HG3 ARG 44 + HZ2 TRP 372 far 0 97 0 - 5.1-7.9 Violated in 16 structures by 0.39 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.90: HB2 CYS 69 + HH2 TRP 72 OK 90 99 93 98 1.9-4.4 186/2.5=76, ~188=51, ~213=28, 2550=28...(12) HB2 CYS 69 - HH2 TRP 372 far 10 99 10 - 3.1-8.4 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 4.4-7.5 HD3 ARG 44 - HH2 TRP 72 far 0 100 0 - 4.7-9.6 HD3 ARG 44 - HH2 TRP 372 far 0 100 0 - 4.8-9.0 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 7.8-9.8 Violated in 3 structures by 0.10 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 6 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 372 far 0 100 0 - 5.0-8.0 QB GLU 90 + HH2 TRP 72 far 0 100 0 - 5.0-8.6 HG3 GLN 71 + HH2 TRP 372 far 0 65 0 - 6.6-11.1 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 6.8-9.4 HG3 GLN 64 + HH2 TRP 372 far 0 99 0 - 9.8-14.1 HG2 GLU 113 + HH2 TRP 372 far 0 97 0 - 9.9-15.7 Violated in 20 structures by 2.52 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 - 4.3-9.2 HG3 GLU 67 + HH2 TRP 372 far 0 93 0 - 6.4-9.6 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 6.8-9.3 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 7.5-9.5 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 7.8-10.7 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 8.1-12.3 HB2 LEU 89 + HH2 TRP 372 far 0 100 0 - 9.1-13.2 HG3 GLU 85 + HH2 TRP 372 far 0 98 0 - 9.1-12.5 HG3 GLU 76 + HH2 TRP 372 far 0 90 0 - 9.1-16.0 Violated in 19 structures by 1.44 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 2 out of 16 assignments used, quality = 0.77: HG LEU 87 + HH2 TRP 72 OK 66 68 98 100 1.1-4.3 2.1/3090=73, 190/2.5=72, 3.7/120=55, 2.1/205=40...(13) QB LEU 84 + HH2 TRP 72 OK 31 65 68 71 1.6-4.0 3114/3090=22, 2938/207=21, 8272/205=16, 8249/195=15...(10) HG LEU 87 - HH2 TRP 372 far 10 68 15 - 2.4-8.0 HG LEU 86 - HH2 TRP 72 far 2 76 3 - 3.7-8.6 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 4.4-8.6 QB LEU 84 - HH2 TRP 372 far 0 65 0 - 4.7-5.8 HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 5.2-9.3 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 5.4-11.0 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 5.5-8.2 HG LEU 86 - HH2 TRP 372 far 0 76 0 - 5.6-11.2 QE MET 83 - HH2 TRP 72 far 0 98 0 - 5.7-7.7 HB3 ARG 74 - HH2 TRP 372 far 0 92 0 - 7.1-12.0 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 7.3-11.9 QE MET 83 - HH2 TRP 372 far 0 98 0 - 8.0-10.0 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 8.2-12.6 HG2 ARG 78 - HH2 TRP 72 far 0 93 0 - 8.8-14.2 Violated in 2 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 3 out of 6 assignments used, quality = 0.95: QD2 LEU 87 + HH2 TRP 72 OK 88 100 90 98 1.4-3.2 3090=76, 192/2.5=32, 4.0/120=30, 2.1/203=29...(14) ?HB3 LEU 73 + HH2 TRP 72 OK 44 100 65 67 2.7-3.5 215/2.4=32, 1894/207=28, 1895/206=15, 192/2.5=10...(7) QD2 LEU 87 + HH2 TRP 372 OK 24 100 33 73 1.7-4.8 8227/2.5=43, 8228/4.3=25, 3090=17, 8222/1787=7...(8) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 6.5-11.5 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 8.9-12.3 Violated in 1 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 3 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 1.5-2.9 2.1/3090=69, 4.0/120=46, 2.1/203=44, ~190=39...(20) ?HB3 LEU 73 + HH2 TRP 72 OK 58 95 98 63 2.7-3.5 209/4.3=24, 216/2.4=21, 1932/207=15, 2563/200=15...(6) QD1 LEU 84 + HH2 TRP 72 OK 35 100 48 74 2.8-5.0 3067/207=36, 2997/206=22, 2.3/203=20, 990/195=12...(10) QD1 LEU 87 - HH2 TRP 372 far 15 100 15 - 3.0-6.6 QD1 LEU 84 - HH2 TRP 372 far 0 100 0 - 4.5-5.9 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 6.0-12.1 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.3-9.9 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 7.1-10.8 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 7.4-11.0 QD2 LEU 89 - HH2 TRP 372 far 0 100 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.71: QD1 LEU 73 + HH2 TRP 72 OK 60 96 63 100 1.8-5.0 2.1/207=82, 217/2.4=53, ~218=45, ~198=43...(23) ?HB3 LEU 73 + HH2 TRP 72 OK 28 41 100 68 2.7-3.5 210/4.3=32, 195/2.5=23, 217/2.4=21, 1777/207=15...(6) QD1 LEU 73 - HH2 TRP 372 far 7 96 8 - 3.0-6.9 HB3 ARG 44 - HH2 TRP 72 far 5 100 5 - 4.3-6.9 HB3 ARG 44 - HH2 TRP 372 far 0 100 0 - 6.7-10.1 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 8.1-10.5 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 9.1-11.8 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + HH2 TRP 72 OK 98 99 100 100 1.6-2.9 218/2.4=57, 198/2.5=53, 2.1/206=42, 211/4.3=37...(24) QD2 LEU 73 - HH2 TRP 372 far 12 99 13 - 2.8-7.6 Violated in 0 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.96: ?HB3 LEU 73 + HE3 TRP 72 OK 96 100 100 96 1.9-2.8 1894/211=53, 991/136=46, 753/6.3=41, 1895/210=34...(9) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 6.9-8.6 QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 3 out of 9 assignments used, quality = 0.94: ?HB3 LEU 73 + HE3 TRP 72 OK 91 96 100 94 1.9-2.8 2636/4.2=44, 2556/123=38, 2634/124=38, 216/2.5=34...(10) HG LEU 73 + HE3 TRP 72 OK 22 60 38 99 2.9-5.0 3.0/208=61, 2.1/211=56, 2.1/210=40, ~218=38...(14) QD1 LEU 84 + HE3 TRP 72 OK 21 76 45 62 3.1-4.6 3067/211=25, 2997/210=18, 990/136=15, 1933/208=14...(6) QD1 LEU 87 - HE3 TRP 72 poor 19 76 28 92 3.6-4.9 3094=35, 3133/211=26, ~3089=23, 3115/210=21...(12) QD1 LEU 84 - HE3 TRP 372 far 0 76 0 - 5.6-7.2 HG LEU 73 - HE3 TRP 372 far 0 60 0 - 6.2-10.3 QD1 LEU 87 - HE3 TRP 372 far 0 76 0 - 6.4-7.8 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 6 assignments used, quality = 0.57: QD1 LEU 73 + HE3 TRP 72 OK 40 99 40 100 2.6-4.8 3.1/208=61, 2.1/211=59, 217/2.5=49, 8280/8228=41...(20) ?HB3 LEU 73 + HE3 TRP 72 OK 29 40 100 73 1.9-2.8 206/4.3=21, 217/2.5=21, 283/5.7=19, 755/6.3=15...(10) QD1 LEU 73 - HE3 TRP 372 far 0 99 0 - 4.5-7.6 HB3 ARG 44 - HE3 TRP 72 far 0 99 0 - 5.3-7.9 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 8.9-12.6 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.80 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + HE3 TRP 72 OK 91 99 93 100 3.3-4.5 3.1/208=76, 218/2.5=74, 207/4.3=61, 2.1/210=50...(20) QD2 LEU 73 - HE3 TRP 372 far 2 99 3 - 4.6-8.7 Violated in 4 structures by 0.05 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 - 5.3-6.4 HB2 TRP 72 + HZ3 TRP 372 far 0 100 0 - 6.8-12.1 Violated in 20 structures by 1.98 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 5.32 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.79: HA CYS 69 + HZ3 TRP 72 OK 79 90 88 100 3.6-5.6 123/2.5=93, ~200=56, 2538/4.3=45, 2637/6.4=37...(11) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 7.4-10.7 Violated in 4 structures by 0.05 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 5 assignments used, quality = 0.00: QB PRO 40 + HZ3 TRP 72 far 3 57 5 - 3.1-7.4 HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 5.6-6.2 HD3 ARG 78 + HZ3 TRP 72 far 0 99 0 - 6.4-12.8 QB PRO 40 + HZ3 TRP 372 far 0 57 0 - 7.9-12.5 HB3 TRP 72 + HZ3 TRP 372 far 0 100 0 - 8.2-12.7 Violated in 18 structures by 1.10 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 3 out of 6 assignments used, quality = 0.96: ?HB3 LEU 73 + HZ3 TRP 72 OK 83 100 100 83 1.2-2.1 1894/218=43, 1895/217=34, 204/2.4=27, 1896/1934=13...(8) QD2 LEU 87 + HZ3 TRP 72 OK 68 100 70 98 1.8-4.8 3090/2.4=64, ~3094=35, 3089=31, 192/4.3=30...(13) QD2 LEU 87 + HZ3 TRP 372 OK 27 100 30 89 2.2-6.4 8228/2.5=59, 8227/4.3=42, 8223/1925=25, 3090/2.4=14...(8) HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 8.5-13.1 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 4 out of 11 assignments used, quality = 0.98: ?HB3 LEU 73 + HZ3 TRP 72 OK 87 96 100 90 1.2-2.1 209/2.5=52, 2636/6.4=28, 2556/213=27, 2634/6.4=24...(8) QD1 LEU 87 + HZ3 TRP 72 OK 60 76 83 96 1.8-3.9 3094/2.5=45, ~3090=40, 2.1/215=29, ~204=28...(13) HG LEU 73 + HZ3 TRP 72 OK 46 60 78 99 1.6-4.6 2.1/218=61, 2.1/217=48, ~207=41, ~211=34...(17) QD1 LEU 84 + HZ3 TRP 72 OK 40 76 88 61 1.5-3.4 3067/218=26, 2997/217=22, ~203=12, 209/2.5=9...(7) QD1 LEU 87 - HZ3 TRP 372 far 0 76 0 - 4.4-7.0 QD1 LEU 84 - HZ3 TRP 372 far 0 76 0 - 4.4-6.2 HG LEU 73 - HZ3 TRP 372 far 0 60 0 - 4.6-10.1 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 8.0-11.1 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 8.8-12.9 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 9.1-12.7 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 7 assignments used, quality = 1.00: QD1 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 1.4-4.4 2.1/218=71, 1925=57, ~207=49, 206/2.4=45...(23) ?HB3 LEU 73 + HZ3 TRP 72 OK 31 40 100 77 1.2-2.1 210/2.5=39, 206/2.4=28, 195/4.3=18, 1777/218=14...(9) QD1 LEU 73 - HZ3 TRP 372 far 17 100 18 - 2.5-7.2 HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 5.3-8.2 HB3 ARG 44 - HZ3 TRP 372 far 0 97 0 - 8.9-12.0 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HZ3 TRP 72 OK 97 100 98 100 1.6-3.4 207/2.4=70, 211/2.5=56, 2.1/217=53, 198/4.3=41...(22) QD2 LEU 73 - HZ3 TRP 372 poor 7 100 28 25 2.7-8.4 1930/1925=12, 3134/3089=9, 3134/215=6 Violated in 1 structures by 0.01 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 2.6-3.1 3.9=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 7.6-11.7 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.81: HB3 TRP 72 + HD1 TRP 72 OK 81 97 98 86 2.5-3.3 3.9=59, 1629/223=41, 2640/5.4=19, 124/5.1=15 QB PRO 40 - HD1 TRP 72 poor 10 89 25 47 2.5-5.0 1567=26, 5.1/52=19, 230/3.9=5, 251/2.6=4 HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.2-6.8 HB3 TRP 72 - HD1 TRP 372 far 0 97 0 - 6.0-10.5 HA ARG 44 - HD1 TRP 372 far 0 83 0 - 6.0-10.7 QB PRO 40 - HD1 TRP 372 far 0 89 0 - 6.2-12.4 Violated in 2 structures by 0.01 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 2 76 3 - 3.3-6.6 HG2 GLU 41 + HD1 TRP 72 far 0 68 0 - 4.4-7.3 HG3 GLU 76 + HD1 TRP 72 far 0 99 0 - 6.7-11.1 HG2 PRO 40 + HD1 TRP 372 far 0 76 0 - 7.9-15.4 HG3 GLU 76 + HD1 TRP 372 far 0 99 0 - 8.2-16.3 HB2 PRO 38 + HD1 TRP 72 far 0 76 0 - 8.9-11.0 HG2 GLU 41 + HD1 TRP 372 far 0 68 0 - 9.8-16.4 Violated in 19 structures by 1.30 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: QB GLU 67 + HD1 TRP 372 far 11 89 13 - 3.3-7.3 HG3 PRO 40 + HD1 TRP 72 far 0 99 0 - 4.6-7.4 QB PRO 75 + HD1 TRP 372 far 0 90 0 - 7.1-11.1 HB3 PRO 38 + HD1 TRP 72 far 0 71 0 - 7.3-9.4 QB GLU 67 + HD1 TRP 72 far 0 89 0 - 7.5-11.1 HG3 PRO 40 + HD1 TRP 372 far 0 99 0 - 8.4-15.7 QB PRO 75 + HD1 TRP 72 far 0 90 0 - 9.3-10.7 Violated in 16 structures by 0.67 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.43: QB ALA 43 + HD1 TRP 72 OK 43 95 50 91 1.4-3.8 1651=38, 1629/220=34, 3.6/54=31, 2.1/53=30...(9) HG LEU 45 - HD1 TRP 72 far 0 99 0 - 4.5-8.4 QB ALA 43 - HD1 TRP 372 far 0 95 0 - 5.1-8.6 QG ARG 46 - HD1 TRP 72 far 0 71 0 - 6.6-9.0 QG ARG 48 - HD1 TRP 72 far 0 100 0 - 7.4-11.4 QG ARG 48 - HD1 TRP 372 far 0 100 0 - 8.5-13.6 Violated in 2 structures by 0.05 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 86 + HD1 TRP 72 far 0 93 0 - 5.2-9.9 QG2 VAL 77 + HD1 TRP 72 far 0 87 0 - 5.6-10.3 QG1 VAL 77 + HD1 TRP 72 far 0 100 0 - 6.4-8.9 QG1 VAL 77 + HD1 TRP 372 far 0 100 0 - 8.2-10.7 QD2 LEU 86 + HD1 TRP 372 far 0 93 0 - 8.8-13.0 QG1 VAL 88 + HD1 TRP 72 far 0 100 0 - 9.2-11.9 QG1 VAL 88 + HD1 TRP 372 far 0 100 0 - 9.5-12.4 QG2 VAL 77 + HD1 TRP 372 far 0 87 0 - 9.5-11.9 Violated in 20 structures by 1.00 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 86 + HD1 TRP 72 far 0 97 0 - 6.1-9.2 QD1 LEU 86 + HD1 TRP 372 far 0 97 0 - 8.3-13.4 Violated in 20 structures by 1.45 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 5.18 A increased from 4.14 A): 1 out of 6 assignments used, quality = 0.88: HB3 ARG 44 + HD1 TRP 72 OK 88 97 90 100 3.2-5.5 3.8/54=74, 261/2.6=73, 5.8/223=57, ~256=49...(11) ?HB3 LEU 73 - HD1 TRP 72 poor 10 43 23 - 4.8-6.5 HB3 ARG 44 - HD1 TRP 372 far 2 97 3 - 5.2-11.1 QD1 LEU 73 - HD1 TRP 72 far 0 73 0 - 5.5-8.0 QD1 LEU 73 - HD1 TRP 372 far 0 73 0 - 6.5-9.5 Violated in 1 structures by 0.01 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HD1 TRP 72 far 0 99 0 - 4.4-7.0 QD2 LEU 73 + HD1 TRP 372 far 0 99 0 - 5.8-10.1 Violated in 20 structures by 2.06 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.49 A increased from 4.22 A): 2 out of 8 assignments used, quality = 0.91: HD3 PRO 97 + QE TYR 352 OK 79 96 83 100 2.2-4.3 241/2.2=87, 2728/8114=69, 3.0/232=65, ~243=60...(18) HD3 PRO 97 + QE TYR 52 OK 56 96 68 88 2.1-4.5 1.8/3423=24, 2.3/3429=23, 3420=23, 2728/3485=22...(13) QD ARG 124 - QE TYR 352 far 0 65 0 - 6.6-14.5 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 7.7-12.4 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.0-13.8 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 8.2-11.0 QD ARG 103 - QE TYR 52 far 0 100 0 - 8.8-12.8 QD ARG 103 - QE TYR 352 far 0 100 0 - 9.4-12.6 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 7 100 8 - 3.4-6.0 HB2 ASP 120 - QE TYR 352 far 0 71 0 - 4.7-10.7 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.70: HB2 PRO 58 + QE TYR 52 OK 70 95 75 99 2.2-6.1 2.3/46=77, ~245=48, 2131/8189=41, ~42=38...(16) HB2 PRO 58 - QE TYR 352 far 17 95 18 - 1.8-6.6 HG2 GLU 60 - QE TYR 52 far 0 100 0 - 5.1-9.6 HG2 GLU 60 - QE TYR 352 far 0 100 0 - 6.0-9.9 HB2 PRO 98 - QE TYR 352 far 0 99 0 - 6.7-10.8 HB2 PRO 98 - QE TYR 52 far 0 99 0 - 7.3-9.9 QG GLN 105 - QE TYR 352 far 0 99 0 - 9.9-12.0 Violated in 4 structures by 0.36 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 2 out of 11 assignments used, quality = 0.70: HG2 PRO 97 + QE TYR 352 OK 60 99 63 97 1.9-4.2 243/2.2=59, 2.3/232=45, 3385/237=30, ~241=27...(13) QG GLU 54 + QE TYR 52 OK 23 93 30 84 1.8-4.7 2191/2.2=34, 2190=31, 3.4/2183=29, 2.1/2193=19...(9) HG2 PRO 97 - QE TYR 52 poor 14 99 25 56 1.7-4.6 2.3/228=14, 2.3/232=12, 2.3/49=11, 3429=10...(8) QG GLU 54 - QE TYR 352 far 2 93 3 - 3.1-7.6 HG2 PRO 58 - QE TYR 52 far 2 89 3 - 2.9-6.3 HG2 PRO 58 - QE TYR 352 far 2 89 3 - 3.2-6.4 HB VAL 119 - QE TYR 352 far 0 99 0 - 5.1-8.6 HB VAL 119 - QE TYR 52 far 0 99 0 - 5.6-8.2 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.1-17.5 HB2 GLN 64 - QE TYR 352 far 0 100 0 - 9.3-14.0 QG GLU 125 - QE TYR 52 far 0 68 0 - 9.8-16.2 Violated in 5 structures by 0.21 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 14 assignments used, quality = 0.43: HB3 PRO 97 + QE TYR 352 OK 43 96 50 91 1.7-5.6 2.3/231=41, ~243=33, ~241=24, ~3432=22...(11) HB3 PRO 97 - QE TYR 52 poor 12 96 28 45 2.6-6.1 3.0/228=15, 2.3/3429=12, 3.0/3423=11, ~3421=7...(6) QB GLU 54 - QE TYR 52 far 6 60 10 - 2.1-5.8 HB3 PRO 58 - QE TYR 352 far 3 63 5 - 3.4-5.9 HB3 PRO 58 - QE TYR 52 far 2 63 3 - 3.5-4.9 QB GLU 54 - QE TYR 352 far 2 60 3 - 2.4-8.0 QB GLU 99 - QE TYR 52 far 0 100 0 - 4.4-7.4 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 4.7-8.5 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 4.7-9.6 QB GLU 99 - QE TYR 352 far 0 100 0 - 5.4-7.4 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 6.2-8.9 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 6.3-8.3 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 7.3-18.2 QG PRO 126 - QE TYR 352 far 0 81 0 - 7.7-18.9 Violated in 7 structures by 1.24 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 61 + QE TYR 352 far 0 96 0 - 5.0-8.6 QB ALA 61 + QE TYR 52 far 0 96 0 - 5.6-7.6 HB2 ARG 124 + QE TYR 352 far 0 99 0 - 6.7-15.0 HG LEU 122 + QE TYR 352 far 0 60 0 - 7.6-13.3 HG LEU 122 + QE TYR 52 far 0 60 0 - 7.7-13.7 HB3 ARG 103 + QE TYR 52 far 0 97 0 - 8.4-12.8 HB3 ARG 103 + QE TYR 352 far 0 97 0 - 8.6-11.8 HG LEU 118 + QE TYR 52 far 0 60 0 - 9.5-14.4 HB2 LEU 93 + QE TYR 352 far 0 71 0 - 9.5-11.4 HB2 LEU 93 + QE TYR 52 far 0 71 0 - 9.7-12.3 HG LEU 118 + QE TYR 352 far 0 60 0 - 10.0-13.0 Violated in 20 structures by 2.78 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 95 + QE TYR 52 poor 20 98 20 - 3.8-7.9 QB ALA 95 + QE TYR 352 far 7 98 8 - 3.7-6.3 HG12 ILE 100 + QE TYR 352 far 2 68 3 - 4.0-6.6 HG12 ILE 100 + QE TYR 52 far 2 68 3 - 4.2-7.3 QG ARG 48 + QE TYR 352 far 0 92 0 - 10.0-15.7 Violated in 8 structures by 0.07 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 far 5 100 5 - 3.5-8.0 QB ALA 55 + QE TYR 52 far 0 100 0 - 4.6-6.9 QB ALA 115 + QE TYR 352 far 0 73 0 - 6.9-9.8 QB ALA 115 + QE TYR 52 far 0 73 0 - 7.2-9.9 QB ALA 102 + QE TYR 352 far 0 89 0 - 8.8-9.9 QB ALA 102 + QE TYR 52 far 0 89 0 - 9.0-10.0 Violated in 17 structures by 1.14 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 0 out of 3 assignments used, quality = 0.00: QG2 THR 56 + QE TYR 52 far 15 100 15 - 3.6-6.2 QG2 THR 56 + QE TYR 352 far 10 100 10 - 2.6-6.9 HG3 GLN 91 + QE TYR 352 far 0 100 0 - 8.9-14.5 Violated in 16 structures by 0.84 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 1 out of 14 assignments used, quality = 0.53: QD1 ILE 100 + QE TYR 352 OK 53 97 58 96 2.5-5.0 8114=73, 8115/2.2=47, 3472/8182=35, 3385/231=28...(8) QD1 ILE 100 - QE TYR 52 poor 14 97 28 52 2.1-4.8 3485=15, 2728/228=13, 3472/240=12, 3385/3429=10...(7) HB3 LEU 96 - QE TYR 352 far 6 60 10 - 2.3-6.0 HB3 LEU 96 - QE TYR 52 far 6 60 10 - 2.4-5.3 QG2 ILE 100 - QE TYR 52 far 2 98 3 - 3.5-6.9 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 4.3-7.1 QQG VAL 104 - QE TYR 352 far 0 85 0 - 5.7-8.2 QQG VAL 104 - QE TYR 52 far 0 85 0 - 6.0-8.2 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 6.5-10.3 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 6.6-10.6 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 6.9-12.0 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 7.2-12.3 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 9.3-12.2 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 9.6-12.1 Violated in 10 structures by 0.50 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 119 + QE TYR 352 far 2 98 3 - 3.5-6.3 QG2 VAL 119 + QE TYR 52 far 0 98 0 - 3.8-5.7 HG LEU 65 + QE TYR 352 far 0 100 0 - 9.1-13.7 Violated in 20 structures by 0.97 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.27: QD1 LEU 96 + QE TYR 352 OK 27 100 28 100 3.9-6.0 2.1/8182=83, 251/2.2=78, ~252=65, ~8183=60...(13) QD1 LEU 96 - QE TYR 52 far 2 100 3 - 4.6-6.1 Violated in 20 structures by 1.57 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 4.53 A increased from 3.63 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QE TYR 352 OK 87 100 88 100 2.0-4.3 8182=95, 252/2.2=94, 2.1/239=74, 1753/8189=70...(18) QD2 LEU 96 + QE TYR 52 OK 61 100 73 85 2.3-4.4 3346=39, 3472/3485=22, 3414/228=21, 3311/8176=19...(14) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.35: HD3 PRO 97 + QD TYR 352 OK 35 99 35 100 2.7-5.5 2.3/243=74, 3327/252=46, 2728/3486=42, 3382/2.1=39...(17) HD3 PRO 97 - QD TYR 52 far 15 99 15 - 2.8-5.4 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 5.6-10.3 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 6.1-8.9 QD ARG 124 - QD TYR 352 far 0 81 0 - 8.0-16.0 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.2-14.5 QD ARG 124 - QD TYR 52 far 0 81 0 - 9.5-15.6 Violated in 19 structures by 1.27 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 10 100 10 - 1.9-4.4 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 6.4-12.2 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 1 out of 11 assignments used, quality = 0.24: HG2 PRO 97 + QD TYR 352 OK 24 100 25 97 2.4-6.2 2.3/241=54, 231/2.2=40, 2.3/40=29, 2726/3486=25...(14) HG2 PRO 58 - QD TYR 352 poor 15 76 20 - 3.0-7.7 HG2 PRO 97 - QD TYR 52 far 8 100 8 - 1.8-6.2 QG GLU 54 - QD TYR 52 far 2 83 3 - 3.4-5.7 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 4.0-7.0 QG GLU 54 - QD TYR 352 far 0 83 0 - 4.2-7.9 HB VAL 119 - QD TYR 352 far 0 93 0 - 6.1-10.0 HB VAL 119 - QD TYR 52 far 0 93 0 - 6.5-9.6 HB2 GLN 64 - QD TYR 352 far 0 100 0 - 7.7-12.0 QG GLU 125 - QD TYR 352 far 0 83 0 - 8.4-18.5 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 8.4-11.2 Violated in 20 structures by 1.64 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 352 far 0 96 0 - 3.5-7.1 QB ALA 61 + QD TYR 52 far 0 96 0 - 3.9-5.9 HB2 ARG 124 + QD TYR 352 far 0 99 0 - 8.6-16.6 HB2 LEU 93 + QD TYR 352 far 0 71 0 - 8.9-11.1 HB3 ARG 103 + QD TYR 352 far 0 97 0 - 9.0-13.6 HB3 ARG 103 + QD TYR 52 far 0 97 0 - 9.0-14.7 HG LEU 122 + QD TYR 352 far 0 60 0 - 9.3-14.8 HB2 LEU 93 + QD TYR 52 far 0 71 0 - 9.4-11.6 HG LEU 122 + QD TYR 52 far 0 60 0 - 9.5-14.7 Violated in 20 structures by 1.66 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 1 out of 11 assignments used, quality = 0.23: HB3 PRO 58 + QD TYR 52 OK 23 89 28 96 2.7-5.1 2.3/42=58, ~230=39, ~46=37, 3.0/40=20...(15) QB GLN 59 - QD TYR 352 far 11 87 13 - 1.7-7.8 HB3 PRO 58 - QD TYR 352 far 4 89 5 - 3.1-6.0 HG3 PRO 97 - QD TYR 52 far 2 99 3 - 2.5-6.9 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 3.8-6.9 QB GLN 59 - QD TYR 52 far 0 87 0 - 6.0-8.3 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 6.4-8.7 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 6.9-9.2 QG PRO 126 - QD TYR 352 far 0 73 0 - 8.1-20.2 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 8.9-14.1 QB GLN 105 - QD TYR 352 far 0 100 0 - 9.2-12.9 Violated in 15 structures by 0.55 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.52: QB ALA 95 + QD TYR 352 OK 37 100 38 100 2.1-4.5 8175=97, 8176/2.2=55, 8166/3.7=45, 1713/2.1=28...(12) QB ALA 95 + QD TYR 52 OK 24 100 58 41 2.0-6.3 2059/2.1=21, 3311/8183=13, 6.4/3421=7, 6.4/3426=5 QG ARG 48 - QD TYR 352 far 0 98 0 - 8.5-13.8 QG ARG 48 - QD TYR 52 far 0 98 0 - 9.1-12.0 Violated in 2 structures by 0.10 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 2 90 3 - 3.2-7.0 QB ALA 55 + QD TYR 52 far 0 90 0 - 5.3-7.0 QB ALA 102 + QD TYR 352 far 0 100 0 - 8.6-11.2 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.8-11.1 HB3 LEU 118 + QD TYR 352 far 0 89 0 - 9.9-15.1 Violated in 19 structures by 0.97 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.99 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.84: QG2 THR 56 + QD TYR 52 OK 84 100 85 100 2.1-5.9 1769/2.2=65, 2078/2088=62, 1775/61=53, 818/63=47...(12) QG2 THR 56 - QD TYR 352 poor 11 100 48 22 1.9-5.5 7.4/2161=8, 7.4/41=5, 818/63=5, 1775/150=4 HB3 LEU 62 - QD TYR 52 far 0 68 0 - 7.0-10.4 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 7.3-13.0 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 7.8-10.5 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.5-13.4 Violated in 3 structures by 0.17 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 0 out of 14 assignments used, quality = 0.00: QD1 ILE 100 + QD TYR 352 poor 17 87 20 - 3.0-6.4 HB3 LEU 96 + QD TYR 352 far 14 78 18 - 1.7-6.1 HB3 LEU 96 + QD TYR 52 far 10 78 13 - 2.3-5.9 QD1 ILE 100 + QD TYR 52 far 7 87 8 - 2.7-6.2 QG2 ILE 100 + QD TYR 52 far 0 100 0 - 4.7-8.5 QG2 ILE 100 + QD TYR 352 far 0 100 0 - 4.9-8.8 QQG VAL 104 + QD TYR 52 far 0 68 0 - 5.5-8.8 QQG VAL 104 + QD TYR 352 far 0 68 0 - 5.5-8.9 QD1 LEU 122 + QD TYR 352 far 0 60 0 - 7.0-11.4 QD1 LEU 122 + QD TYR 52 far 0 60 0 - 7.6-12.1 QG1 VAL 88 + QD TYR 52 far 0 98 0 - 9.0-11.3 QG1 VAL 88 + QD TYR 352 far 0 98 0 - 9.3-11.8 QD2 LEU 118 + QD TYR 52 far 0 89 0 - 9.6-12.9 QD2 LEU 118 + QD TYR 352 far 0 89 0 - 9.8-12.6 Violated in 14 structures by 0.46 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 0 98 0 - 4.7-6.9 QG2 VAL 119 + QD TYR 352 far 0 98 0 - 4.8-7.4 HG LEU 65 + QD TYR 352 far 0 100 0 - 7.3-12.0 HG LEU 65 + QD TYR 52 far 0 100 0 - 8.7-10.8 Violated in 20 structures by 1.60 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.32: QD1 LEU 96 + QD TYR 352 OK 32 100 33 100 3.9-6.7 2.1/252=92, 239/2.2=67, ~8182=52, ~8179=49...(13) QD1 LEU 96 - QD TYR 52 far 5 100 5 - 4.1-6.3 Violated in 20 structures by 2.04 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.27: QD2 LEU 96 + QD TYR 352 OK 27 100 28 99 1.8-5.4 8183=68, 8182/2.2=51, 8179/2.1=45, 2.1/251=43...(12) QD2 LEU 96 - QD TYR 52 far 5 100 5 - 2.4-4.7 Violated in 20 structures by 1.26 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 351 far 0 100 0 - 8.5-15.3 HA CYS 49 + HE1 HIS 51 far 0 100 0 - 8.6-10.9 Violated in 20 structures by 5.12 A. Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 10 assignments used, quality = 0.00: HD3 PRO 98 + HE1 HIS 351 poor 14 63 23 - 2.6-15.3 HD2 PRO 97 + HE1 HIS 351 far 12 97 13 - 4.1-13.0 HD2 PRO 97 + HE1 HIS 51 far 2 97 3 - 5.2-13.7 HD3 PRO 98 + HE1 HIS 51 far 2 63 3 - 2.4-12.8 HA GLU 54 + HE1 HIS 351 far 0 73 0 - 5.6-13.2 HA GLU 54 + HE1 HIS 51 far 0 73 0 - 7.5-9.7 HA3 GLY 94 + HE1 HIS 351 far 0 85 0 - 8.5-16.1 HD3 PRO 58 + HE1 HIS 351 far 0 99 0 - 8.7-16.0 HD3 PRO 58 + HE1 HIS 51 far 0 99 0 - 8.9-13.6 HA3 GLY 94 + HE1 HIS 51 far 0 85 0 - 9.2-14.5 Violated in 17 structures by 1.53 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 351 far 0 95 0 - 8.4-18.0 HB2 CYS 49 + HE1 HIS 51 far 0 95 0 - 8.9-12.3 Violated in 20 structures by 5.64 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 4.7-5.1 5.3=89, 784/7.4=32, 8.8/64=19 HB3 HIS 51 - HE1 HIS 351 far 4 81 5 - 2.6-13.4 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 9.1-12.3 HB3 CYS 49 - HE1 HIS 351 far 0 96 0 - 9.4-17.9 Violated in 2 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 4.11 A increased from 3.86 A): 1 out of 6 assignments used, quality = 0.80: QG GLU 53 + HE1 HIS 51 OK 80 90 95 93 2.3-4.2 2092=54, 2.5/260=48, 3.3/64=40, 2089/4.2=35 QG GLU 53 - HE1 HIS 351 far 5 90 5 - 4.0-10.9 HG2 PRO 98 - HE1 HIS 351 far 0 85 0 - 4.9-17.1 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 5.1-14.7 HB3 GLN 64 - HE1 HIS 351 far 0 63 0 - 9.7-14.6 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 9.9-16.8 Violated in 3 structures by 0.01 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 351 far 4 78 5 - 3.1-12.1 HB2 GLU 53 + HE1 HIS 51 far 4 78 5 - 3.5-6.5 HB3 PRO 98 + HE1 HIS 51 far 2 99 3 - 3.9-15.5 HB3 PRO 98 + HE1 HIS 351 far 0 99 0 - 4.8-18.3 QB GLU 54 + HE1 HIS 351 far 0 78 0 - 5.7-12.8 QB GLU 54 + HE1 HIS 51 far 0 78 0 - 6.7-9.0 HB3 GLU 60 + HE1 HIS 51 far 0 98 0 - 7.3-11.6 HB3 GLU 60 + HE1 HIS 351 far 0 98 0 - 7.3-10.7 Violated in 17 structures by 0.98 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 5.02 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.92: HB3 GLU 53 + HE1 HIS 51 OK 92 99 98 96 2.2-4.9 2.5/258=88, 3.0/64=64 HB3 GLU 53 - HE1 HIS 351 far 2 99 3 - 4.6-13.5 Violated in 2 structures by 0.03 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 4.4-4.4 4.4=100 HB2 PHE 50 - QE PHE 350 poor 8 63 40 32 1.5-6.4 1714/8164=21, 2023=8, 1.8/2020=5, 1274/3663=2 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 5.8-9.1 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 6.2-12.1 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.27: QB TYR 52 + QE PHE 50 OK 27 87 33 96 1.5-5.2 2.5/2071=49, 2059/8164=43, 1602/266=34, 4.0/797=32...(10) QB TYR 52 - QE PHE 350 far 15 87 18 - 1.7-6.7 Violated in 12 structures by 0.77 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 5 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 20 100 20 - 3.3-7.8 HD3 ARG 44 - QE PHE 50 far 0 97 0 - 8.5-14.4 HB2 CYS 69 - QE PHE 350 far 0 89 0 - 9.7-13.6 HD3 ARG 44 - QE PHE 350 far 0 97 0 - 9.8-14.2 Violated in 2 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 4.58 A increased from 3.86 A): 1 out of 12 assignments used, quality = 0.82: HB2 GLN 64 + QE PHE 50 OK 82 99 88 94 1.3-5.6 275/2.2=68, 2330/71=58, 1.8/265=42, 7.0/272=26 HB2 GLN 64 - QE PHE 350 far 2 99 3 - 3.1-8.5 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 4.9-12.7 HG2 PRO 58 - QE PHE 350 far 0 60 0 - 5.4-9.0 HG2 PRO 97 - QE PHE 350 far 0 99 0 - 5.7-11.0 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 5.8-8.5 QG GLU 54 - QE PHE 50 far 0 68 0 - 7.7-11.0 QG GLU 54 - QE PHE 350 far 0 68 0 - 8.2-12.0 HB VAL 119 - QE PHE 50 far 0 83 0 - 8.6-14.0 QG GLU 125 - QE PHE 350 far 0 93 0 - 8.9-22.7 HB VAL 119 - QE PHE 350 far 0 83 0 - 9.0-13.7 HB2 LEU 89 - QE PHE 50 far 0 73 0 - 9.9-15.5 Violated in 4 structures by 0.15 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 4.75 A increased from 3.80 A): 2 out of 11 assignments used, quality = 0.87: HB3 GLN 64 + QE PHE 50 OK 71 98 75 97 1.5-6.4 1.8/264=83, ~275=54, 2332/71=42, 7.0/272=29 HB2 GLU 60 + QE PHE 50 OK 54 73 88 85 1.3-5.6 5.6/266=49, 5.9/71=43, 3.0/8131=35, 7.5/78=19 HB2 GLU 60 - QE PHE 350 poor 15 73 20 - 2.6-5.9 QG GLU 53 - QE PHE 50 far 10 100 10 - 4.4-6.4 QG GLU 53 - QE PHE 350 far 5 100 5 - 4.7-9.5 HB3 GLN 64 - QE PHE 350 far 2 98 3 - 4.2-8.6 QB GLU 67 - QE PHE 50 far 0 63 0 - 5.5-8.9 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 6.8-12.1 HB2 LEU 68 - QE PHE 350 far 0 95 0 - 8.3-14.4 QB GLU 67 - QE PHE 350 far 0 63 0 - 8.4-11.2 QG GLU 90 - QE PHE 350 far 0 97 0 - 9.0-13.4 Violated in 1 structures by 0.04 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 9 assignments used, quality = 0.89: QB ALA 61 + QE PHE 50 OK 89 96 98 95 1.4-2.1 2.1/71=57, 1667=56, 277/2.2=55, 3.6/78=19...(8) QB ALA 61 - QE PHE 350 far 7 96 8 - 1.9-5.5 QB ARG 46 - QE PHE 350 far 0 85 0 - 6.8-12.8 QB ARG 46 - QE PHE 50 far 0 85 0 - 6.9-10.1 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 8.4-12.1 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 8.5-11.6 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 8.5-15.9 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 8.6-14.0 HB3 PRO 112 - QE PHE 350 far 0 100 0 - 9.0-12.6 Violated in 6 structures by 0.05 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 1 out of 7 assignments used, quality = 0.47: QB ALA 95 + QE PHE 350 OK 47 100 48 100 2.0-4.5 8164=92, 8165/2.2=87, 8166/2071=35, 2008/4.4=32...(11) QB ALA 95 - QE PHE 50 poor 15 100 25 59 2.4-6.2 1723=21, 8169/272=16, 1714/4.4=14, 2059/262=14...(8) QG ARG 48 - QE PHE 350 far 5 100 5 - 3.4-9.4 QG ARG 66 - QE PHE 50 far 0 71 0 - 6.2-9.4 QG ARG 66 - QE PHE 350 far 0 71 0 - 6.9-11.3 QG ARG 48 - QE PHE 50 far 0 100 0 - 7.6-9.3 QB ALA 43 - QE PHE 50 far 0 99 0 - 9.6-13.1 Violated in 19 structures by 1.93 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 350 far 0 98 0 - 6.4-11.1 QB ALA 55 + QE PHE 50 far 0 98 0 - 6.7-9.1 QB ALA 102 + QE PHE 50 far 0 100 0 - 9.4-16.7 Violated in 20 structures by 3.20 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 0 100 0 - 4.2-7.8 QD1 LEU 68 + QE PHE 350 far 0 100 0 - 6.0-11.1 Violated in 20 structures by 2.22 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 65 + QE PHE 50 far 5 100 5 - 4.1-7.1 HG LEU 65 + QE PHE 350 far 0 100 0 - 4.4-9.4 QG2 VAL 119 + QE PHE 350 far 0 98 0 - 6.1-11.3 QD2 LEU 68 + QE PHE 50 far 0 99 0 - 6.3-10.0 QG2 VAL 119 + QE PHE 50 far 0 98 0 - 7.5-11.2 QD2 LEU 68 + QE PHE 350 far 0 99 0 - 8.5-13.0 QD2 LEU 87 + QE PHE 350 far 0 68 0 - 9.5-12.7 QD2 LEU 87 + QE PHE 50 far 0 68 0 - 9.9-12.6 Violated in 20 structures by 1.12 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QE PHE 50 far 12 100 13 - 2.7-5.7 QD1 LEU 65 + QE PHE 350 far 10 100 10 - 2.4-7.4 QD2 LEU 89 + QE PHE 50 far 0 85 0 - 6.1-12.7 QD2 LEU 89 + QE PHE 350 far 0 85 0 - 7.7-12.2 QD2 LEU 45 + QE PHE 350 far 0 65 0 - 8.1-12.4 QD2 LEU 45 + QE PHE 50 far 0 65 0 - 9.6-12.0 Violated in 16 structures by 0.86 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.39: QD2 LEU 65 + QE PHE 50 OK 39 100 40 99 2.6-5.3 281/2.2=87, 2359/4.4=46, 2011/4.4=41, 1711/8164=34...(10) QD2 LEU 65 - QE PHE 350 far 12 100 13 - 2.6-6.8 HG2 ARG 44 - QE PHE 50 far 0 100 0 - 8.4-15.1 HG2 ARG 44 - QE PHE 350 far 0 100 0 - 10.0-15.7 Violated in 8 structures by 0.23 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 6 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.4 2.5=100 HB2 PHE 50 - QD PHE 350 far 4 81 5 - 2.4-6.3 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 4.3-7.0 HB2 PHE 47 - QD PHE 350 far 0 99 0 - 6.2-10.7 QD ARG 46 - QD PHE 50 far 0 68 0 - 8.1-10.8 QD ARG 46 - QD PHE 350 far 0 68 0 - 9.5-13.6 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 2.3-2.8 2.5=100 HB3 PHE 50 - QD PHE 350 far 2 89 3 - 3.1-7.6 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 7.8-12.4 HD3 ARG 44 - QD PHE 350 far 0 76 0 - 8.2-12.5 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.61 A increased from 4.10 A): 1 out of 12 assignments used, quality = 0.83: HB2 GLN 64 + QD PHE 50 OK 83 100 93 90 2.0-5.5 264/2.2=73, ~265=30, 7.0/281=28, 3.8/80=28 HB2 GLN 64 - QD PHE 350 lone 4 100 30 14 2.6-6.5 3.8/80=9, 6.6/75=3, 3.0/2070=1, ~82=1 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 5.8-8.5 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 6.6-11.1 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 7.0-12.9 HG2 PRO 97 - QD PHE 350 far 0 100 0 - 7.6-11.9 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 7.8-10.1 HG3 GLU 67 - QD PHE 350 far 0 57 0 - 8.5-10.8 QG GLU 54 - QD PHE 350 far 0 83 0 - 9.3-12.9 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.3-11.8 HB2 LEU 89 - QD PHE 350 far 0 87 0 - 9.5-14.5 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.6-14.4 Violated in 2 structures by 0.07 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 0 out of 14 assignments used, quality = 0.00: HB3 GLN 64 + QD PHE 50 poor 20 100 20 - 2.3-5.9 QB GLN 59 + QD PHE 350 poor 18 65 28 - 2.7-8.5 HB3 GLN 64 + QD PHE 350 far 7 100 8 - 2.9-6.6 HB2 GLU 60 + QD PHE 50 far 5 97 5 - 3.2-7.3 HB2 GLU 60 + QD PHE 350 far 5 97 5 - 3.3-6.2 QG GLU 53 + QD PHE 350 far 0 90 0 - 4.8-9.4 QG GLU 53 + QD PHE 50 far 0 90 0 - 5.5-7.4 HB2 LEU 68 + QD PHE 50 far 0 68 0 - 5.6-10.3 QB GLU 67 + QD PHE 50 far 0 92 0 - 6.0-7.9 QB GLN 59 + QD PHE 50 far 0 65 0 - 6.3-8.9 QB GLU 67 + QD PHE 350 far 0 92 0 - 6.9-9.9 HB2 LEU 68 + QD PHE 350 far 0 68 0 - 7.0-12.9 QG GLU 90 + QD PHE 350 far 0 100 0 - 7.9-13.0 QG GLU 90 + QD PHE 50 far 0 100 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 7 assignments used, quality = 0.94: QB ALA 61 + QD PHE 50 OK 94 96 100 99 1.2-3.0 266/2.2=76, 1666=65, ~71=39, ~2258=36...(9) QB ALA 61 - QD PHE 350 far 12 96 13 - 2.5-5.2 QB ARG 46 - QD PHE 50 far 0 85 0 - 5.4-8.5 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.8-13.0 HB2 LEU 93 - QD PHE 350 far 0 71 0 - 8.0-11.4 QB ARG 46 - QD PHE 350 far 0 85 0 - 8.1-11.7 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.5-11.9 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 8 assignments used, quality = 0.33: QB ALA 95 + QD PHE 350 OK 33 97 35 98 1.5-4.4 8165=89, 8164/2.2=51, 2008/2.5=24, 1714/2.5=14...(8) QB ALA 95 - QD PHE 50 far 17 97 18 - 1.7-5.8 QG ARG 48 - QD PHE 350 far 0 100 0 - 3.5-7.8 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.8-7.6 QG ARG 46 - QD PHE 50 far 0 71 0 - 6.6-9.8 QB ALA 43 - QD PHE 50 far 0 95 0 - 8.8-11.7 QG ARG 46 - QD PHE 350 far 0 71 0 - 8.9-12.6 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.3-12.8 Violated in 20 structures by 2.58 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 0 100 0 - 3.8-6.5 QD1 LEU 68 + QD PHE 350 far 0 100 0 - 5.0-9.6 Violated in 20 structures by 2.15 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.42: QD2 LEU 65 + QD PHE 50 OK 42 100 45 94 1.8-4.0 2359/2.5=48, 272/2.2=46, 2011/2.5=39, 2403=39...(7) QD2 LEU 65 - QD PHE 350 far 2 100 3 - 2.8-5.8 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 7.4-13.2 HG2 ARG 44 - QD PHE 350 far 0 100 0 - 8.2-14.3 Violated in 6 structures by 0.10 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 far 7 100 8 - 2.9-5.8 HG LEU 65 + QD PHE 350 far 0 100 0 - 3.9-8.4 QD2 LEU 68 + QD PHE 50 far 0 99 0 - 6.1-8.7 QD2 LEU 68 + QD PHE 350 far 0 99 0 - 7.4-11.5 QG2 VAL 119 + QD PHE 350 far 0 98 0 - 7.8-11.3 QG2 VAL 119 + QD PHE 50 far 0 98 0 - 8.2-11.6 QD2 LEU 87 + QD PHE 350 far 0 68 0 - 9.3-11.9 QD2 LEU 87 + QD PHE 50 far 0 68 0 - 9.3-11.6 Violated in 18 structures by 0.85 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QD PHE 50 far 10 100 10 - 1.9-5.5 QD1 LEU 65 + QD PHE 350 far 5 100 5 - 1.6-6.7 QD2 LEU 89 + QD PHE 50 far 0 85 0 - 6.9-12.7 QD2 LEU 89 + QD PHE 350 far 0 85 0 - 6.9-12.1 QD2 LEU 45 + QD PHE 350 far 0 65 0 - 8.0-11.5 QD2 LEU 45 + QD PHE 50 far 0 65 0 - 8.0-10.5 Violated in 15 structures by 0.77 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 0 out of 8 assignments used, quality = 0.00: HD2 ARG 66 + HZ PHE 347 far 15 87 18 - 4.2-8.0 HA CYS 69 + HZ PHE 47 far 5 98 5 - 3.7-7.3 HB2 PHE 92 + HZ PHE 47 far 0 100 0 - 5.9-8.6 HD2 ARG 66 + HZ PHE 47 far 0 87 0 - 5.9-10.1 HB2 PHE 92 + HZ PHE 347 far 0 100 0 - 6.1-11.3 HA CYS 69 + HZ PHE 347 far 0 98 0 - 6.7-9.4 HB2 CYS 49 + HZ PHE 47 far 0 68 0 - 9.3-10.8 HB2 CYS 49 + HZ PHE 347 far 0 68 0 - 9.6-13.3 Violated in 7 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 347 far 0 100 0 - 8.7-11.7 HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 8.8-11.8 Violated in 20 structures by 4.79 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 5 assignments used, quality = 0.53: QB GLN 91 + HZ PHE 47 OK 34 93 53 69 1.3-4.0 2.5/295=50, 314/2.2=28, 3217/291=8, 3218/292=8 QB GLN 91 + HZ PHE 347 OK 29 93 40 79 2.8-5.0 2.5/87=46, 3.3/85=39, 314/2.2=26, ~93=6...(6) HB3 LEU 87 - HZ PHE 47 far 2 98 3 - 3.6-7.9 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 6.2-10.2 Violated in 1 structures by 0.02 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 poor 19 85 23 - 1.8-7.4 HB VAL 88 + HZ PHE 347 far 2 85 3 - 3.8-10.0 HB2 LEU 87 + HZ PHE 47 far 0 92 0 - 4.5-7.2 HB2 LEU 87 + HZ PHE 347 far 0 92 0 - 5.9-9.0 HG2 GLU 41 + HZ PHE 47 far 0 68 0 - 7.7-12.8 HG3 GLU 60 + HZ PHE 347 far 0 96 0 - 9.4-11.9 Violated in 11 structures by 0.41 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.69 A increased from 4.17 A): 3 out of 5 assignments used, quality = 0.94: QD2 LEU 65 + HZ PHE 47 OK 87 100 88 100 1.3-5.8 2405/2.2=61, 2404/3.8=60, 3140/3153=49, 2.1/292=45...(13) QD2 LEU 65 + HZ PHE 347 OK 36 100 45 81 1.5-5.3 1153/85=25, 2.1/292=23, 2405/2.2=16, ~318=15...(11) HG2 ARG 44 + HZ PHE 47 OK 25 100 33 76 2.0-9.5 ~312=28, ~1833=28, 319/2.2=17, 303/3.8=15...(7) HG2 ARG 44 - HZ PHE 347 far 7 100 8 - 3.9-9.5 Violated in 0 structures by 0.00 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 5.04 A increased from 4.03 A): 2 out of 10 assignments used, quality = 0.90: QD1 LEU 65 + HZ PHE 47 OK 83 98 85 100 2.4-5.4 2397/2.2=67, 2.1/291=49, ~2405=47, ~315=44...(12) QD1 LEU 65 + HZ PHE 347 OK 42 98 53 81 2.5-5.4 318/2.2=24, 2.1/291=21, 1154/85=20, ~2391=15...(11) QD1 LEU 87 - HZ PHE 47 far 0 76 0 - 5.3-8.2 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 5.5-11.2 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 6.9-8.7 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 7.1-8.9 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 8.6-10.6 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 8.7-11.6 HG LEU 73 - HZ PHE 47 far 0 60 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 5 assignments used, quality = 0.00: QG1 VAL 88 + HZ PHE 47 poor 15 76 20 - 2.7-5.7 QG1 VAL 88 + HZ PHE 347 far 0 76 0 - 4.0-7.5 QD1 LEU 93 + HZ PHE 347 far 0 100 0 - 7.4-12.0 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 7.6-11.8 Violated in 11 structures by 0.55 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 47 far 9 92 10 - 3.2-5.9 QG2 VAL 88 + HZ PHE 347 far 2 92 3 - 3.5-7.2 Violated in 13 structures by 0.61 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 9 assignments used, quality = 0.22: HG3 GLN 91 + HZ PHE 47 OK 22 63 58 62 1.6-4.1 2.5/288=43, ~314=24, 3216/291=8, 3215/292=5 HG3 GLN 91 - HZ PHE 347 far 2 63 3 - 4.2-6.7 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 4.9-13.1 HB3 LEU 62 - HZ PHE 347 far 0 99 0 - 5.6-8.9 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 7.0-11.1 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 7.5-9.3 QG2 THR 56 - HZ PHE 47 far 0 73 0 - 9.0-14.0 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 10 assignments used, quality = 0.00: QB ARG 48 + HZ PHE 47 far 0 85 0 - 4.6-6.2 HB3 GLU 41 + HZ PHE 47 far 0 99 0 - 5.1-10.2 QB ARG 48 + HZ PHE 347 far 0 85 0 - 5.6-10.4 HG LEU 87 + HZ PHE 47 far 0 99 0 - 6.1-9.4 HG LEU 86 + HZ PHE 347 far 0 100 0 - 7.0-13.7 HG LEU 87 + HZ PHE 347 far 0 99 0 - 7.6-9.8 HG LEU 86 + HZ PHE 47 far 0 100 0 - 7.7-12.8 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 8.8-13.2 HG LEU 84 + HZ PHE 47 far 0 89 0 - 9.2-13.5 HG3 PRO 112 + HZ PHE 347 far 0 83 0 - 9.5-12.6 Violated in 20 structures by 1.39 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 2.3-2.6 2.4=100 HB2 PHE 47 - QD PHE 347 far 2 99 3 - 3.6-7.7 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 3.9-6.8 QD ARG 46 - QD PHE 47 far 0 68 0 - 5.5-6.9 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 5.6-9.6 QD ARG 46 - QD PHE 347 far 0 68 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.3-2.8 2.4=100 HD3 ARG 66 - QD PHE 347 far 17 97 18 - 1.6-7.5 HB3 PHE 47 - QD PHE 347 far 0 93 0 - 4.4-8.2 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 5.5-9.3 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 6.3-10.8 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 7.2-11.4 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 347 far 0 93 0 - 8.6-12.2 QB TYR 52 + QD PHE 47 far 0 93 0 - 8.9-10.9 Violated in 20 structures by 5.34 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD PHE 347 far 0 100 0 - 9.9-12.7 Violated in 20 structures by 6.94 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 4.67 A increased from 3.74 A): 1 out of 10 assignments used, quality = 0.87: HB2 LEU 68 + QD PHE 47 OK 87 99 88 100 1.6-4.0 2519=93, 1.8/2523=79, 3.1/306=66, 4.1/200=46...(12) HB2 LEU 68 - QD PHE 347 far 17 99 18 - 2.4-8.1 QG GLU 90 - QD PHE 347 poor 17 60 28 - 3.7-10.9 HB3 GLN 64 - QD PHE 347 poor 16 63 40 64 2.7-5.3 ~2342=58, 2632/2.2=10, 4.3/96=6 HB3 GLN 64 - QD PHE 47 far 5 63 8 - 3.4-6.9 QB GLN 71 - QD PHE 47 far 0 63 0 - 6.2-8.6 QB GLN 71 - QD PHE 347 far 0 63 0 - 6.7-9.1 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 7.0-10.0 QG GLU 90 - QD PHE 47 far 0 60 0 - 7.0-10.2 QG GLU 53 - QD PHE 347 far 0 90 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 5.30 A increased from 4.24 A): 1 out of 8 assignments used, quality = 0.88: HB3 LEU 65 + QD PHE 47 OK 88 97 90 100 2.5-5.2 3.0/102=88, 315/2.2=81, 3.1/2404=81, ~2397=42...(13) HB3 LEU 65 - QD PHE 347 far 0 97 0 - 5.4-7.2 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 6.7-10.6 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 7.4-10.7 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 7.6-13.8 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 9.1-14.5 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 4.21 A increased from 3.54 A): 2 out of 5 assignments used, quality = 0.91: QD2 LEU 65 + QD PHE 47 OK 87 100 88 100 1.8-4.7 2404=88, 2405/2.2=53, 4.0/102=51, 3.1/302=42...(13) HG2 ARG 44 + QD PHE 47 OK 28 100 35 81 1.7-6.6 3.0/1837=39, 6.3/103=26, ~312=23, ~1833=22...(7) QD2 LEU 65 - QD PHE 347 far 7 100 8 - 3.8-6.6 HG2 ARG 44 - QD PHE 347 far 0 100 0 - 5.2-9.7 Violated in 1 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 0 out of 11 assignments used, quality = 0.00: QD1 LEU 65 + QD PHE 47 far 2 100 3 - 4.0-5.3 QD2 LEU 45 + QD PHE 47 far 2 65 3 - 3.4-5.3 QD1 LEU 65 + QD PHE 347 far 0 100 0 - 4.6-6.7 QD1 LEU 87 + QD PHE 47 far 0 89 0 - 6.4-8.6 QD2 LEU 45 + QD PHE 347 far 0 65 0 - 6.8-11.4 QD2 LEU 89 + QD PHE 347 far 0 85 0 - 7.3-11.9 QD1 LEU 87 + QD PHE 347 far 0 89 0 - 7.5-9.2 QD1 LEU 84 + QD PHE 47 far 0 89 0 - 7.5-9.9 QD2 LEU 89 + QD PHE 47 far 0 85 0 - 7.9-10.7 QD1 LEU 84 + QD PHE 347 far 0 89 0 - 9.4-11.1 Violated in 14 structures by 0.14 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 68 + QD PHE 47 far 18 100 18 - 3.2-5.3 QD2 LEU 68 + QD PHE 347 far 15 100 15 - 2.7-7.1 HG LEU 65 + QD PHE 47 far 7 98 8 - 3.4-5.5 HG LEU 65 + QD PHE 347 far 0 98 0 - 5.1-7.9 Violated in 5 structures by 0.09 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.74: QD1 LEU 68 + QD PHE 47 OK 74 78 95 100 1.4-3.7 2484/2.4=47, 2511=47, 3.1/2523=40, 3.1/2519=39...(15) QD1 LEU 68 - QD PHE 347 poor 14 78 28 64 1.3-5.5 ~2531=34, ~2527=26, ~317=8, 2.1/2530=8...(6) 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 5 assignments used, quality = 0.00: QG ARG 66 - QD PHE 347 poor 9 93 28 36 1.9-6.4 ~2437=8, 8295/2404=8, 2432/2.2=7, ~308=7...(7) QB ALA 63 - QD PHE 347 far 5 63 8 - 3.3-6.5 QG ARG 66 - QD PHE 47 far 0 93 0 - 4.9-8.3 QB ALA 63 - QD PHE 47 far 0 63 0 - 6.8-8.2 Violated in 7 structures by 0.14 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 = 0.88: 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 28 89 40 80 1.4-6.9 ~307=57, 3.2/2437=12, 2.5/2432=11, 1.8/2436=10...(14) HB3 PHE 47 - QE PHE 347 far 8 83 10 - 4.1-6.4 HB3 PHE 92 - QE PHE 47 far 2 100 3 - 4.6-8.9 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 5.2-8.9 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 6.2-9.6 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.3-8.5 HB2 CYS 49 - QE PHE 347 far 0 68 0 - 8.2-12.0 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 50 - QE PHE 47 far 5 63 8 - 4.1-7.4 HB2 PHE 47 - QE PHE 347 lone 0 93 23 1 3.4-5.8 HB2 PHE 50 - QE PHE 347 far 0 63 0 - 5.4-8.8 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 - 8.5-10.8 QB TYR 52 + QE PHE 347 far 0 65 0 - 8.5-11.4 Violated in 20 structures by 4.65 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: HB3 CYS 69 + QE PHE 47 far 12 93 13 - 3.6-5.7 HB3 CYS 69 + QE PHE 347 far 0 93 0 - 5.1-7.9 HG2 PRO 112 + QE PHE 347 far 0 93 0 - 8.4-10.7 HG2 PRO 112 + QE PHE 47 far 0 93 0 - 9.0-10.6 Violated in 17 structures by 0.63 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 1 out of 7 assignments used, quality = 0.28: HD3 ARG 44 + QE PHE 47 OK 28 98 35 83 1.7-7.0 1833=35, ~1837=32, 1149/1843=27, 1832/2.2=14...(10) HB2 CYS 69 - QE PHE 47 poor 19 100 23 86 2.3-5.4 2547/2.2=50, ~2542=32, 2552/91=25, 6.0/2524=14...(8) HB3 PHE 50 - QE PHE 47 far 9 92 10 - 3.3-7.1 HD3 ARG 44 - QE PHE 347 far 5 98 5 - 2.7-6.5 HB3 PHE 50 - QE PHE 347 far 0 92 0 - 5.0-7.8 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 5.6-8.4 HG2 MET 83 - QE PHE 47 far 0 100 0 - 10.0-13.0 Violated in 6 structures by 0.56 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 10 assignments used, quality = 0.00: QB ALA 61 + QE PHE 347 far 2 87 3 - 3.2-6.8 QB ALA 61 + QE PHE 47 far 2 87 3 - 3.8-5.8 HB2 LEU 93 + QE PHE 347 far 0 85 0 - 5.8-11.6 QB ARG 46 + QE PHE 47 far 0 95 0 - 5.9-7.4 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.9-11.4 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 7.6-9.5 QB ARG 46 + QE PHE 347 far 0 95 0 - 7.6-9.8 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 7.8-10.1 HB3 GLU 113 + QE PHE 347 far 0 99 0 - 9.6-15.4 HB3 GLU 81 + QE PHE 47 far 0 63 0 - 9.7-15.8 Violated in 18 structures by 0.99 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 6 assignments used, quality = 0.57: QB GLN 91 + QE PHE 47 OK 36 100 50 73 1.6-3.9 288/2.2=35, ~295=34, 3217/2405=14, 4.0/425=14...(6) QB GLN 91 + QE PHE 347 OK 33 100 35 95 2.4-4.4 3.3/98=42, ~87=32, 288/2.2=30, ~1150=27...(13) HB3 LEU 87 - QE PHE 47 far 2 100 3 - 3.6-7.0 HB3 LEU 87 - QE PHE 347 far 0 100 0 - 5.1-9.1 Violated in 2 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 = 0.80: HB3 LEU 65 + QE PHE 47 OK 80 97 83 99 1.6-3.6 302/2.2=41, 3.1/2405=40, 3.1/2397=39, 2364/2762=34...(18) HB3 LEU 65 - QE PHE 347 poor 16 97 23 74 3.2-5.1 3.1/318=14, 2381=12, 3.0/93=12, 3.0/2391=11...(16) HB3 LEU 62 - QE PHE 347 far 0 71 0 - 5.0-8.8 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 5.6-12.1 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 6.3-9.1 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 7.0-12.5 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.9-9.4 HB3 LEU 86 - QE PHE 47 far 0 100 0 - 8.1-11.6 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 0 out of 5 assignments used, quality = 0.00: QG2 VAL 88 + QE PHE 47 far 17 97 18 - 3.3-5.3 QG2 VAL 88 + QE PHE 347 far 0 97 0 - 4.2-6.3 QG1 VAL 119 + QE PHE 47 far 0 99 0 - 9.7-13.6 Violated in 14 structures by 0.42 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.70 A increased from 3.76 A): 2 out of 8 assignments used, quality = 0.83: HG LEU 65 + QE PHE 47 OK 74 78 95 100 1.6-4.7 3.0/315=64, 2.1/2397=63, 2.1/2405=62, ~2404=55...(16) QD2 LEU 68 + QE PHE 347 OK 33 95 35 99 3.8-6.3 2531=94, 2.1/2527=52, 3.1/2520=16, 2530/2.2=14...(13) HG LEU 65 - QE PHE 347 poor 20 78 30 85 3.0-5.7 2.1/318=22, 2391=16, 2.1/2405=16, ~292=16...(16) QD2 LEU 68 - QE PHE 47 far 2 95 3 - 4.7-6.7 QD1 LEU 93 - QE PHE 347 far 0 81 0 - 6.8-11.4 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 7.3-11.2 Violated in 0 structures by 0.00 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 = 0.92: QD1 LEU 65 + QE PHE 47 OK 88 98 90 100 2.7-4.8 2397=74, 2.1/2405=56, 3.1/315=55, ~2404=47...(20) QD1 LEU 65 + QE PHE 347 OK 32 98 35 94 3.4-5.2 8282/2762=50, 2397=24, 292/2.2=19, 2.1/2391=15...(21) QD1 LEU 87 - QE PHE 47 far 0 76 0 - 5.1-7.4 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 5.8-10.2 QD1 LEU 87 - QE PHE 347 far 0 76 0 - 6.1-7.8 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 6.7-8.9 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 7.4-9.7 HG LEU 73 - QE PHE 47 far 0 60 0 - 8.2-11.6 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 8.3-10.4 HG LEU 73 - QE PHE 347 far 0 60 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 4.09 A increased from 3.64 A): 3 out of 6 assignments used, quality = 0.97: QD2 LEU 65 + QE PHE 47 OK 95 100 95 100 1.3-4.6 2405=70, 2404/2.2=64, 2.1/2397=51, 3.1/315=50...(21) HG2 ARG 44 + QE PHE 47 OK 28 100 35 81 1.6-7.4 3.0/312=36, 4.0/1843=32, ~1837=26, 303/2.2=17...(7) QD2 LEU 65 + QE PHE 347 OK 23 100 28 85 1.9-5.2 2405=18, 2.1/318=18, 291/2.2=14, 2.1/2391=13...(21) HG2 ARG 44 - QE PHE 347 far 5 100 5 - 3.7-7.9 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.47: H HIS 51 + HD2 HIS 51 OK 47 100 50 95 2.0-5.3 784/4.0=62, 796/69=60, 5.8=42, 4.6/152=20...(7) H THR 56 - HD2 HIS 351 far 2 100 3 - 3.4-11.4 H THR 56 - HD2 HIS 51 far 0 100 0 - 5.1-9.6 H HIS 51 - HD2 HIS 351 far 0 100 0 - 5.4-12.5 H ALA 63 - HD2 HIS 351 far 0 99 0 - 7.6-13.4 H ALA 63 - HD2 HIS 51 far 0 99 0 - 9.7-13.6 Violated in 17 structures by 0.89 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + HZ PHE 47 far 5 99 5 - 4.2-6.3 H VAL 88 + HZ PHE 347 far 0 99 0 - 5.7-9.6 Violated in 18 structures by 0.93 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 1.4-3.7 4.3=100 H ARG 48 - QD PHE 347 far 2 87 3 - 4.5-9.2 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 5.1-10.4 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 7.0-10.8 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 - 5.1-10.4 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 6.5-9.3 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 6.7-9.0 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 72 far 0 78 0 - 5.0-5.0 HZ2 TRP 72 - HE3 TRP 372 far 0 78 0 - 5.8-10.0 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 7.0-10.8 H GLU 67 - HE3 TRP 372 far 0 100 0 - 7.3-10.0 QE PHE 47 - HE3 TRP 72 far 0 87 0 - 7.9-10.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.0-9.7 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 9.3-11.9 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 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.1-3.0 3.2=100 QG2 THR 56 - HA THR 356 far 13 100 13 - 1.9-9.3 HG3 GLN 91 - HA THR 356 far 0 100 0 - 10.0-16.5 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 27 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.8 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 60 90 70 95 3.6-4.4 2212/3.0=56, 5.1=52, 837/6.4=26, ~2224=22...(10) QB GLN 59 - HA GLU 360 poor 18 90 33 62 3.2-7.0 3.9/868=20, 3.9/845=16, 891/3.6=9, ~2224=9...(10) HB2 GLU 60 - HA GLU 360 far 7 100 8 - 3.9-8.1 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.2-8.0 QB GLN 71 - HA GLU 67 far 0 81 0 - 4.6-6.7 QG GLU 53 - HA GLU 60 far 0 65 0 - 5.0-8.4 QB GLU 67 - HA GLU 367 far 0 92 0 - 5.3-9.4 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 5.3-7.4 QB GLN 71 - HA GLU 367 far 0 81 0 - 5.3-8.8 QG GLU 53 - HA GLU 360 far 0 65 0 - 5.5-9.7 QG GLU 90 - HA GLU 367 far 0 82 0 - 6.7-10.8 QB GLU 85 - HA GLU 67 far 0 92 0 - 7.0-11.7 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 7.2-9.4 HB2 PRO 112 - HA GLU 360 far 0 63 0 - 7.3-14.1 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.2-10.0 QB GLU 114 - HA GLU 360 far 0 96 0 - 8.3-17.8 QB GLU 67 - HA GLU 360 far 0 100 0 - 8.4-11.6 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 8.6-18.6 HG3 MET 83 - HA GLU 367 far 0 62 0 - 8.6-15.7 HB3 GLN 64 - HA GLU 367 far 0 81 0 - 8.8-12.6 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 8.9-11.6 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.4-13.2 HB2 PRO 112 - HA GLU 367 far 0 53 0 - 9.5-15.6 HG3 PRO 40 - HA GLU 367 far 0 81 0 - 9.8-12.9 HG3 MET 83 - HA GLU 67 far 0 62 0 - 9.9-14.3 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 7 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.1-3.5 3.7=100 HG2 GLU 60 - HA GLU 360 far 5 100 5 - 2.8-8.4 HB2 PRO 58 - HA GLU 360 far 0 94 0 - 4.5-10.9 HG2 GLU 81 - HA GLU 67 far 0 86 0 - 6.1-13.7 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 6.9-8.5 HG2 GLU 76 - HA GLU 367 far 0 73 0 - 8.9-13.7 HG2 GLU 85 - HA GLU 67 far 0 79 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 137 from fc12no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 206 from fc12no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 210 from fc12no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 248 from fc12no.peaks (2.09, 2.09, 32.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 75 + QB PRO 75 OK 100 100 - 100 Peak 269 from fc12no.peaks (0.88, 2.19, 34.56 ppm; 4.02 A): 2 out of 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 ?HB3 LEU 73 - HB VAL 77 far 5 100 5 - 3.6-7.8 QG2 VAL 77 - HB VAL 377 far 3 100 3 - 3.8-10.0 QG1 VAL 77 - HB VAL 377 far 2 89 3 - 3.0-8.2 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 4.2-11.0 QD2 LEU 86 - HB VAL 377 far 0 100 0 - 7.1-12.0 Violated in 0 structures by 0.00 A. Peak 281 from fc12no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 296 from fc12no.peaks (2.01, 2.01, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 81 + HB2 GLU 81 OK 100 100 - 100 HB3 GLU 60 + HB3 GLU 60 OK 94 94 - 100 HB2 GLU 113 + HB2 GLU 113 OK 66 66 - 100 Peak 297 from fc12no.peaks (1.94, 2.01, 29.28 ppm; 3.87 A): 2 out of 23 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 ARG 74 - HB2 GLU 81 far 0 87 0 - 4.5-8.4 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 5.5-19.3 HB2 LEU 93 - HB2 GLU 413 far 0 63 0 - 5.5-15.1 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 5.6-18.1 HB3 GLU 81 - HB2 GLU 413 far 0 67 0 - 5.8-17.4 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 5.9-11.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 5.9-14.8 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 6.7-10.0 HB3 GLU 113 - HB2 GLU 381 far 0 81 0 - 6.8-17.8 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 7.1-11.9 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 7.6-10.2 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 7.7-15.0 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.0-14.9 HB3 GLU 125 - HB3 GLU 360 far 0 96 0 - 8.3-26.5 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 8.4-17.4 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.7-14.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 9.0-14.7 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 9.5-22.6 QB ARG 46 - HB3 GLU 360 far 0 86 0 - 9.8-13.5 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.8-13.4 HB3 GLN 101 - HB3 GLU 360 far 0 92 0 - 9.9-14.5 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 381 far 7 92 8 - 2.5-11.8 HB2 PRO 109 - HB3 GLU 413 far 5 30 18 - 2.7-17.8 QB GLN 82 - HB3 GLU 81 far 2 92 3 - 3.5-5.9 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.0-5.5 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 4.2-7.9 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 4.5-8.4 QB GLU 76 - HB2 ARG 374 far 0 59 0 - 4.8-11.2 HG LEU 93 - HB3 GLU 413 far 0 37 0 - 5.1-17.5 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 5.4-12.0 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 5.5-8.1 HB2 GLU 113 - HB3 GLU 381 far 0 100 0 - 5.8-17.4 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 5.9-11.7 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 6.8-12.7 HB2 GLU 81 - HB3 GLU 413 far 0 47 0 - 6.8-17.8 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.5-9.4 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 7.7-15.0 QB GLN 82 - HB2 ARG 374 far 0 74 0 - 8.0-15.1 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 8.4-17.4 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.7-14.3 HB2 ARG 103 - HB3 GLU 413 far 0 36 0 - 8.9-23.7 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 8.9-18.4 Violated in 0 structures by 0.00 A. Peak 318 from fc12no.peaks (0.74, 3.76, 59.70 ppm; 4.45 A): 4 out of 11 assignments used, quality = 1.00: * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.6-3.3 4.0=100 QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.3-2.1 3123=86, 2.1/3128=72, 3117/2.5=59, 2.1/3124=53...(22) QD1 LEU 87 + HA LEU 384 OK 41 100 45 91 2.5-5.5 8270/8279=48, 2.1/3124=29, 3117/2.5=27, ~3114=17...(12) QD1 LEU 84 + HA LEU 384 OK 24 100 33 73 3.1-5.3 8312/8279=46, 2.3/319=17, 2997/2940=13, 3067/2941=12...(9) ?HB3 LEU 73 - HA LEU 84 poor 7 95 30 26 4.0-5.7 1918/8279=16, 1932/2941=9, 2954/6.3=3 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 6.1-9.9 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 6.6-11.5 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.4-10.8 QD1 LEU 65 - HA LEU 384 far 0 93 0 - 8.4-11.8 QD2 LEU 45 - HA LEU 84 far 0 97 0 - 9.0-13.5 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 ARG 123 - HB2 PRO 398 lone 0 92 50 1 1.7-20.9 HB2 ARG 103 - HB2 PRO 398 far 0 99 0 - 5.9-22.4 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 6.1-13.7 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 6.2-15.1 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 7.1-22.1 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.1-11.7 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.8-12.9 HB3 PRO 126 - HB2 PRO 398 far 0 99 0 - 9.0-32.4 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 9.7-15.8 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): 1 out of 4 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 17 60 28 - 2.2-4.9 HA GLU 99 - QB ALA 102 far 2 85 3 - 3.5-5.2 HA PRO 98 - QB ALA 402 far 0 60 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.81 A): 2 out of 15 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 419 OK 41 98 43 99 1.4-7.1 2.3/2139=53, 2.3/2133=48, ~2140=37, ~2131=37...(12) HG2 PRO 58 - QG1 VAL 119 far 12 98 13 - 2.9-7.5 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.7-7.2 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 5.4-9.1 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.4-7.5 HG2 PRO 97 - QG1 VAL 419 far 0 93 0 - 6.5-12.1 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 6.6-12.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 7.3-12.7 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 7.5-9.1 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 7.7-14.4 HB2 LEU 89 - QG1 VAL 419 far 0 100 0 - 9.3-13.9 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.3-13.2 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 9.5-14.3 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 608 from fc12no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 615 from fc12no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 623 from fc12no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from fc12no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 638 from fc12no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from fc12no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 655 from fc12no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 665 from fc12no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 667 from fc12no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from fc12no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 701 from fc12no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from fc12no.peaks (4.25, 1.28, 22.46 ppm; 3.91 A): 1 out of 8 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 2.1-3.0 3.2=100 HA GLU 53 - QG2 THR 56 poor 19 83 23 - 3.6-6.0 HA THR 56 - QG2 THR 356 far 13 100 13 - 1.9-9.3 HA GLU 53 - QG2 THR 356 far 2 83 3 - 3.7-7.6 HA ALA 55 - QG2 THR 356 far 2 68 3 - 3.5-11.5 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.7-6.1 HA ALA 117 - QG2 THR 356 far 0 96 0 - 5.0-14.0 HA ALA 117 - QG2 THR 56 far 0 96 0 - 8.5-13.5 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): 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 19 58 35 95 2.1-5.8 3.2/2593=56, 2.5/2596=52, 3.2/2591=51, ~2601=25...(6) HB3 GLU 60 - HA GLU 360 far 17 100 18 - 2.2-6.3 HB2 GLU 81 - HA GLU 67 far 2 88 3 - 3.5-12.5 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 5.9-17.6 QB ARG 70 - HA GLU 367 far 0 58 0 - 6.1-10.4 QG PRO 75 - HA GLU 67 far 0 75 0 - 6.4-9.8 QG PRO 75 - HA GLU 367 far 0 75 0 - 8.1-12.0 QB GLU 76 - HA GLU 367 far 0 82 0 - 8.3-12.4 HB2 GLU 113 - HA GLU 367 far 0 85 0 - 8.9-20.5 QB GLU 54 - HA GLU 60 far 0 94 0 - 9.0-12.4 HB3 PRO 126 - HA GLU 360 far 0 76 0 - 9.2-31.6 QB GLN 82 - HA GLU 67 far 0 91 0 - 9.4-13.9 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 9.6-15.7 QB GLU 76 - HA GLU 67 far 0 82 0 - 9.6-13.1 QB GLU 54 - HA GLU 360 far 0 94 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 1324 from fc12no.peaks (2.35, 4.22, 59.32 ppm; 4.01 A): 2 out of 8 assignments used, quality = 0.96: * HG3 GLU 60 + HA GLU 60 OK 90 100 90 100 2.7-3.9 3.7=100 HG2 GLU 67 + HA GLU 67 OK 60 71 85 100 2.7-4.2 4.1=94, 1.8/191=74, 950/3.0=43, ~951=36...(10) HB2 LEU 87 - HA GLU 367 far 3 55 5 - 3.9-6.9 HG3 GLU 60 - HA GLU 360 far 2 100 3 - 4.0-8.5 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 5.1-9.9 HG2 GLU 67 - HA GLU 367 far 0 71 0 - 6.3-9.9 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.2-12.0 HG2 GLU 67 - HA GLU 360 far 0 83 0 - 8.3-11.4 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): 1 out of 2 assignments used, quality = 0.37: QD2 LEU 62 + QB ALA 415 OK 37 100 38 99 3.2-7.5 977/982=57, 8216/180=47, ~8310=43, ~1288=40...(17) QD2 LEU 62 - QB ALA 115 far 17 100 18 - 4.3-7.2 Violated in 18 structures by 1.33 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.63: QD1 LEU 96 + QB ALA 115 OK 63 81 83 95 2.6-5.3 3320=74, 3591/1681=52, 165/1688=36, 182/178=28...(7) QD1 LEU 96 - QB ALA 415 far 8 81 10 - 1.9-8.1 Violated in 2 structures by 0.06 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.07 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 - QB ALA 115 poor 10 65 33 45 2.2-6.2 3744/3742=22, 3199/1263=17, 3200/1687=14 QD2 LEU 89 - QB ALA 415 far 5 65 8 - 3.6-7.8 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 5.6-8.5 QD1 LEU 65 - QB ALA 115 far 0 97 0 - 6.4-8.4 Violated in 18 structures by 0.74 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 2 out of 18 assignments used, quality = 0.72: QQG VAL 104 + QB ALA 115 OK 59 78 100 75 1.5-3.2 3591/3320=44, 3580/1688=36, 1.9/1684=18, 3579/1687=6...(8) QD2 LEU 118 + QB ALA 115 OK 32 81 40 100 2.1-4.9 3937/2.1=64, ~3942=61, ~3888=44, 1297/1295=39...(21) QQG VAL 104 - QB ALA 415 far 6 78 8 - 3.8-7.0 HB3 LEU 96 - QB ALA 415 far 0 68 0 - 4.6-10.8 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 4.6-10.1 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.7-7.9 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 4.9-8.6 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.1-9.3 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.4-8.1 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 5.7-10.8 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.7-7.6 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 5.9-8.9 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 6.0-9.4 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 8.2-11.1 QD2 LEU 86 - QB ALA 415 far 0 100 0 - 8.8-12.3 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 8.8-10.5 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.7-12.5 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 1682 from fc12no.peaks (1.75, 1.41, 18.89 ppm; 5.50 A): 2 out of 12 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.6-4.3 2.3/3686=92, 3887/2.1=85, 2.3/1686=81, 3698/2.9=80...(20) HB2 LEU 62 + QB ALA 415 OK 30 100 30 99 3.4-9.9 3.1/1678=85, 838/839=52, ~8310=50, ~1288=47...(8) HG LEU 89 - QB ALA 115 far 9 89 10 - 4.4-8.8 HG LEU 89 - QB ALA 415 far 4 89 5 - 5.4-10.2 HG3 PRO 109 - QB ALA 415 far 3 100 3 - 5.3-9.0 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 6.0-8.5 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.1-9.7 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 8.0-11.6 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.4-13.3 HB2 LEU 86 - QB ALA 415 far 0 90 0 - 8.5-13.0 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.8-12.9 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 9.9-14.0 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 = 0.97: HB3 PRO 109 + QB ALA 115 OK 68 73 93 100 2.5-5.0 2.3/1682=88, 1283/2.9=80, 3686=73, 3.0/1686=59...(14) HG LEU 118 + QB ALA 115 OK 68 73 93 100 2.1-5.3 3888/2.1=76, ~3942=72, ~3937=63, 1293/1295=51...(14) HB3 GLU 113 + QB ALA 415 OK 42 99 50 85 1.8-13.0 3.0/3840=63, ~567=42, 4.0/1270=13, 1.8/1684=8...(7) HB2 LEU 93 + QB ALA 415 OK 34 83 50 82 1.0-9.0 974/3.6=29, ~3293=27, 3.0/1684=23, ~3299=21...(10) HB2 LEU 93 + QB ALA 115 OK 25 83 43 70 3.9-6.3 6.9/1687=26, 9.0/1688=16, 3.1/3253=16, ~3299=14...(9) HB3 PRO 112 - QB ALA 415 poor 18 100 25 73 3.5-8.6 3751/1678=31, 7.0/3840=27, 3.7/1270=14, 2.3/3742=11...(10) HB3 PRO 112 - QB ALA 115 far 12 100 13 - 3.6-5.9 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.6-7.2 QB ALA 61 - QB ALA 115 far 0 89 0 - 5.9-9.2 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 6.1-8.8 HG LEU 118 - QB ALA 415 far 0 73 0 - 6.1-10.5 QB ALA 61 - QB ALA 415 far 0 89 0 - 6.2-9.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 6.4-9.8 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.5-11.0 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 8.9-13.9 HB3 GLU 125 - QB ALA 115 far 0 71 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 5 out of 16 assignments used, quality = 0.98: HB2 PRO 109 + QB ALA 115 OK 87 100 88 100 2.1-5.3 2.3/1682=88, 1.8/3686=87, 3704/2.9=75, 3.0/1686=59...(19) HB VAL 104 + QB ALA 115 OK 52 60 88 100 2.4-5.3 1.9/1681=100, 3589/3320=31 HG LEU 93 + QB ALA 115 OK 44 100 70 63 2.5-5.9 3284/1687=23, 2.1/3253=17, ~3299=17, ~3293=13...(7) HG LEU 93 + QB ALA 415 OK 38 100 50 76 1.7-10.0 ~3293=34, ~3299=27, 3.0/1683=19, 2.1/3252=13...(9) HB2 GLU 113 + QB ALA 415 OK 26 78 38 87 3.1-12.6 3.0/3840=63, ~567=42, 1.8/1683=19, 4.0/1270=13...(8) HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.2-6.9 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.8-10.0 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 6.1-9.1 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.7-9.6 HB3 GLU 60 - QB ALA 415 far 0 97 0 - 8.0-13.7 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 8.2-17.8 QB ARG 123 - QB ALA 115 far 0 81 0 - 9.0-10.8 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.6-15.6 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 9.9-13.1 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 10.0-12.8 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 1685 from fc12no.peaks (2.12, 1.41, 18.89 ppm; 4.49 A): 4 out of 21 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.4-4.2 3859/2.9=79, 5.0=70, 3860/982=46, 3857/1263=43...(16) HG2 PRO 109 + QB ALA 115 OK 92 97 95 100 1.6-4.5 1.8/1682=87, 2.3/3686=70, 2.3/1686=55, 2.3/3671=50...(17) HB2 LEU 118 + QB ALA 115 OK 57 100 58 99 2.8-6.3 ~3942=47, ~3937=42, ~3888=38, ~3913=30...(16) QB GLN 59 + QB ALA 415 OK 33 99 38 88 2.4-10.5 837/839=56, 8137/4.7=39, 976/982=22, 170/178=13...(11) HB2 PRO 112 - QB ALA 415 poor 19 85 33 70 2.1-9.4 3752/1678=27, 7.0/3840=23, 3.7/1270=11, 2.3/3742=10...(13) HB2 PRO 112 - QB ALA 115 far 6 85 8 - 3.7-6.0 QB GLU 114 - QB ALA 415 far 2 100 3 - 3.8-9.1 QB GLN 105 - QB ALA 115 far 0 78 0 - 5.0-7.1 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.3-8.1 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.0-12.1 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 6.0-8.6 QB GLN 105 - QB ALA 415 far 0 78 0 - 6.2-12.0 QG GLU 90 - QB ALA 115 far 0 76 0 - 6.4-10.2 QG GLU 90 - QB ALA 415 far 0 76 0 - 6.7-11.2 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 7.5-11.1 HB2 GLU 60 - QB ALA 415 far 0 98 0 - 7.7-14.1 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.3-13.8 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 8.5-13.3 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 8.9-12.0 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 9.5-18.1 QB GLU 85 - QB ALA 115 far 0 99 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1690 from fc12no.peaks (7.96, 1.41, 18.89 ppm; 4.06 A): 1 out of 8 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.0-2.3 2.9=100 H ALA 115 - QB ALA 415 far 7 99 8 - 2.3-8.6 H VAL 104 - QB ALA 115 far 0 97 0 - 4.8-7.4 H GLY 121 - QB ALA 115 far 0 97 0 - 6.9-8.7 H VAL 104 - QB ALA 415 far 0 97 0 - 7.1-11.9 H GLY 121 - QB ALA 415 far 0 97 0 - 8.4-13.9 H GLY 128 - QB ALA 115 far 0 92 0 - 8.9-18.5 H GLY 128 - QB ALA 415 far 0 92 0 - 9.1-22.0 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 1.7-2.4 3.6=100 H ALA 116 - QB ALA 415 poor 15 100 43 36 1.9-8.6 964/180=12, 3358/3320=8, 634/1270=8, 965/145=4...(8) H GLN 59 - QB ALA 415 far 9 95 10 - 4.1-10.2 H LEU 89 - QB ALA 415 far 0 100 0 - 5.6-10.7 H GLN 59 - QB ALA 115 far 0 95 0 - 6.3-8.9 H LEU 89 - QB ALA 115 far 0 100 0 - 6.5-9.1 H GLN 101 - QB ALA 115 far 0 99 0 - 6.9-8.9 H GLN 101 - QB ALA 415 far 0 99 0 - 7.5-13.1 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 8 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.5-3.2 3.7=100 H ILE 100 - QB ALA 102 far 0 100 0 - 4.4-5.9 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 6.4-9.4 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.4-9.3 H TRP 72 - QB ALA 42 far 0 47 0 - 7.6-9.3 H ARG 103 - QB ALA 402 far 0 97 0 - 9.2-15.6 H GLU 67 - QB ALA 342 far 0 47 0 - 9.6-12.3 H GLU 67 - QB ALA 42 far 0 47 0 - 9.6-12.7 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 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H GLY 106 - QB ALA 102 far 2 76 3 - 4.0-5.7 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-5.4 H GLY 106 - QB ALA 402 far 0 76 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 5.50 A increased from 4.80 A): 2 out of 10 assignments used, quality = 0.65: HB2 PRO 98 + QB ALA 102 OK 54 81 70 95 2.5-5.9 2.3/3448=83, ~3437=56, 8.8/1793=16, ~484=15 HG2 GLN 101 + QB ALA 102 OK 25 100 25 100 3.2-6.1 6.1=75, 5.5/1210=68, 3511/5.6=68, 434/5.0=67...(15) QG GLN 105 - QB ALA 102 far 10 78 13 - 4.5-6.1 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 7.8-10.6 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 8.0-14.2 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 8.3-12.0 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 8.6-15.7 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.8-14.0 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.8-13.5 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 10.0-22.7 Violated in 1 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 = 0.99: 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 80 95 85 99 1.5-3.9 3133/8270=55, 8186/3115=54, 3067/8312=52, 3134/8223=37...(25) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.52 A): 0 out of 11 assignments used, quality = 0.00: QB ALA 63 - HA GLU 360 far 2 97 3 - 4.2-7.7 QB ALA 63 - HA GLU 60 lone 0 97 88 1 2.1-5.1 QB ALA 63 - HA GLU 367 far 0 87 0 - 5.7-8.0 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.5-8.4 QG ARG 74 - HA GLU 67 far 0 55 0 - 6.7-9.2 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 8.1-13.8 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 8.6-11.9 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.2-12.6 QG ARG 74 - HA GLU 367 far 0 55 0 - 9.2-12.7 Violated in 2 structures by 0.01 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.4-2.7 3.0=100 H CYS 69 + HA GLU 67 OK 48 84 65 88 3.1-6.1 959/3.6=56, 199/3.0=35, 6.8=22, 987/2.5=16...(10) H CYS 69 - HA GLU 367 poor 17 84 20 - 2.9-7.2 H GLU 60 - HA GLU 360 far 12 100 13 - 3.1-7.7 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 = 0.74: H VAL 88 + QB LEU 84 OK 74 93 80 99 3.7-5.8 3020/2.5=74, 364/3011=57, 5.0/3117=50, 4.2/3001=48...(9) H VAL 88 - QB LEU 384 far 7 93 8 - 5.2-7.5 Violated in 4 structures by 0.04 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.71 A): 1 out of 5 assignments used, quality = 0.25: HZ PHE 47 + HA VAL 88 OK 25 96 40 65 2.4-4.6 2.2/3154=43, ~2762=24, 291/3140=14, 370/3.0=5 HZ PHE 47 - HA VAL 388 far 0 96 0 - 4.5-8.7 H LEU 86 - HA VAL 88 far 0 100 0 - 6.7-7.4 H LEU 86 - HA VAL 388 far 0 100 0 - 7.0-11.7 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 8.0-11.7 Violated in 9 structures by 0.13 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.82 A increased from 4.06 A): 1 out of 9 assignments used, quality = 0.85: QE PHE 47 + HA VAL 88 OK 85 100 85 100 2.9-5.1 2.2/3153=94, 95=90, 2762/3.2=69, 2405/3140=37...(6) QE PHE 47 - HA VAL 388 far 7 100 8 - 3.3-7.5 H GLU 67 - HA VAL 388 far 7 87 8 - 4.2-7.0 HZ2 TRP 72 - HA VAL 88 far 5 100 5 - 4.1-7.8 H GLU 67 - HA VAL 88 far 0 87 0 - 5.4-8.0 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 5.4-7.6 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.8-9.4 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 7.4-9.8 H TRP 72 - HA VAL 88 far 0 73 0 - 9.9-12.3 Violated in 2 structures by 0.03 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 3.96 A): 1 out of 15 assignments used, quality = 0.24: QD1 LEU 93 + HG3 GLU 414 OK 24 60 45 87 1.9-12.8 3879/1.8=78, 3287/502=27, 3880/2.5=11, 3299/5.4=9 QD2 LEU 118 - HG3 GLU 114 far 10 98 10 - 3.2-5.2 QD1 ILE 100 - QG GLU 354 far 8 66 13 - 3.6-9.1 QD1 LEU 118 - HG3 GLU 114 far 7 68 10 - 3.8-7.3 QD1 ILE 100 - QG GLU 54 far 3 66 5 - 1.8-8.4 QG2 ILE 100 - QG GLU 54 far 2 98 3 - 2.6-10.2 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 4.7-10.1 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 4.7-10.4 QG1 VAL 88 - HG3 GLU 414 far 0 100 0 - 5.9-12.3 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 6.2-14.4 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 6.5-11.7 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 7.0-12.2 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 7.5-12.0 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 8.3-13.8 QD2 LEU 86 - HG3 GLU 414 far 0 90 0 - 9.4-12.7 Violated in 10 structures by 3.03 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): 3 out of 19 assignments used, quality = 0.91: HB2 LEU 118 + HA ALA 115 OK 64 87 75 99 1.9-5.2 3.1/3942=61, 3.0/3888=50, 3.1/3937=44, 4.0/3895=31...(16) QB GLU 114 + HA ALA 115 OK 64 72 93 95 3.5-4.0 3859/3.0=50, 5.6=37, ~3865=27, 3860/3.6=25...(12) QB GLN 59 + HA ALA 416 OK 31 65 50 97 1.3-9.1 8137/2.1=43, ~8135=34, 5.4/8252=31, 5.4/8259=28...(19) QB GLN 59 - HA ALA 116 far 8 65 13 - 3.4-7.2 QB GLN 59 - HA ALA 415 far 0 62 0 - 4.4-13.3 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.9-7.5 QB GLU 114 - HA ALA 415 far 0 72 0 - 5.2-11.0 HB2 GLU 60 - HA ALA 416 far 0 96 0 - 5.4-13.5 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.5-7.5 HB2 LEU 118 - HA ALA 416 far 0 90 0 - 7.1-11.8 QB GLN 59 - HA ALA 115 far 0 62 0 - 7.1-10.7 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.9-12.0 QG GLU 53 - HA ALA 416 far 0 90 0 - 8.1-14.4 HB2 LEU 118 - HA ALA 415 far 0 87 0 - 8.1-14.5 QB GLU 114 - HA ALA 416 far 0 75 0 - 8.2-11.3 QG GLU 90 - HA ALA 415 far 0 98 0 - 8.7-15.5 QG GLU 90 - HA ALA 115 far 0 98 0 - 9.5-14.4 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 9.9-18.2 HB3 GLN 64 - HA ALA 416 far 0 100 0 - 9.9-16.8 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 far 8 67 13 - 3.1-16.6 HG3 GLU 60 + HA ALA 416 far 0 99 0 - 5.6-14.3 HG2 GLN 101 + HA ALA 116 far 0 67 0 - 5.9-11.8 HG2 GLN 101 + HA ALA 415 far 0 65 0 - 6.5-17.7 QG GLU 99 + HA ALA 416 far 0 97 0 - 7.0-14.8 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 7.7-12.2 QG GLU 99 + HA ALA 116 far 0 97 0 - 8.1-11.0 HG3 GLU 60 + HA ALA 116 far 0 99 0 - 8.4-13.7 HB VAL 88 + HA ALA 416 far 0 70 0 - 9.1-14.5 HB VAL 88 + HA ALA 415 far 0 67 0 - 9.3-16.4 Violated in 15 structures by 1.64 A. Peak 8120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 15 assignments used, quality = 0.98: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.6-2.9 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 416 OK 37 100 38 98 2.1-8.3 3.9/8252=51, 3.9/8259=44, 5.0/3890=40, ~1620=38...(16) H GLN 59 - HA ALA 116 far 10 100 10 - 3.3-7.2 H ALA 116 - HA ALA 415 far 0 83 0 - 4.4-11.0 H GLN 101 - HA ALA 416 far 0 98 0 - 4.6-15.5 H ALA 116 - HA ALA 416 far 0 86 0 - 4.7-8.7 H GLN 101 - HA ALA 116 far 0 98 0 - 6.0-10.5 H GLN 59 - HA ALA 415 far 0 98 0 - 6.5-13.2 H GLN 59 - HA ALA 115 far 0 98 0 - 7.9-11.4 H GLN 101 - HA ALA 115 far 0 95 0 - 8.1-11.2 H GLN 101 - HA ALA 415 far 0 95 0 - 8.6-17.2 H GLY 127 - HA ALA 116 far 0 100 0 - 8.8-20.9 H LEU 89 - HA ALA 415 far 0 79 0 - 9.0-14.6 H LEU 89 - HA ALA 416 far 0 82 0 - 9.6-13.1 Violated in 0 structures by 0.00 A. Peak 8121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.97: H LEU 118 + HA ALA 115 OK 92 97 95 99 2.4-4.5 586=68, 3921/3942=55, 3916/3937=46, 3912/3888=46...(12) H LEU 118 + HA ALA 116 OK 59 99 60 99 3.7-4.9 574/3.6=73, 1694/4.9=50, 8239/3883=34, 531/584=34...(11) H GLU 114 - HA ALA 115 far 0 94 0 - 4.6-5.7 H GLU 114 - HA ALA 415 far 0 94 0 - 4.7-13.0 H GLU 114 - HA ALA 116 far 0 97 0 - 6.0-7.6 H LEU 118 - HA ALA 415 far 0 97 0 - 6.4-13.4 H LEU 118 - HA ALA 416 far 0 99 0 - 7.1-10.6 H GLU 114 - HA ALA 416 far 0 97 0 - 7.8-10.8 Violated in 0 structures by 0.00 A. Peak 8122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 73 + QE MET 83 far 2 95 3 - 2.6-4.7 HG LEU 73 + QE MET 383 far 0 95 0 - 4.8-8.1 Violated in 20 structures by 1.13 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 383 far 0 100 0 - 4.3-8.5 HG3 LYS 80 + QE MET 83 far 0 100 0 - 4.3-6.9 Violated in 20 structures by 0.85 A. Peak 8124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 4.36 A increased from 3.49 A): 2 out of 8 assignments used, quality = 0.99: HB2 MET 83 + QE MET 83 OK 98 98 100 100 1.9-3.9 4.2=100 HB VAL 77 + QE MET 83 OK 66 83 80 99 1.6-4.0 2775=75, 2.1/1730=68, 4.4/1025=41, 4.0/1018=41...(11) HB VAL 77 - QE MET 383 far 2 83 3 - 4.1-8.3 HB2 MET 83 - QE MET 383 far 0 98 0 - 5.6-8.1 HG3 GLU 81 - QE MET 383 far 0 98 0 - 5.8-11.7 HG3 GLU 81 - QE MET 83 far 0 98 0 - 6.0-8.3 HG3 GLU 41 - QE MET 83 far 0 89 0 - 8.8-13.2 HG3 GLU 113 - QE MET 383 far 0 95 0 - 10.0-17.9 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 4 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.0-3.4 3.3=100 HG2 MET 83 - QE MET 383 far 0 78 0 - 5.4-8.6 HB2 CYS 69 - QE MET 83 far 0 90 0 - 7.1-9.9 HB2 CYS 69 - QE MET 383 far 0 90 0 - 9.1-12.4 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 83 poor 17 63 28 - 2.6-6.1 HE3 LYS 80 + QE MET 383 far 0 63 0 - 4.1-8.7 HD3 ARG 66 + QE MET 83 far 0 68 0 - 7.6-12.5 HD3 ARG 66 + QE MET 383 far 0 68 0 - 7.6-11.9 Violated in 9 structures by 0.47 A. Peak 8127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 far 17 100 18 - 2.7-4.7 HA LYS 80 + QE MET 383 far 0 100 0 - 4.5-7.8 HA LEU 84 + QE MET 83 far 0 71 0 - 4.5-5.9 HA LEU 84 + QE MET 383 far 0 71 0 - 6.2-9.1 HA ARG 66 + QE MET 83 far 0 96 0 - 8.0-10.7 HA ARG 66 + QE MET 383 far 0 96 0 - 9.7-11.5 Violated in 15 structures by 0.40 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 far 0 81 0 - 4.5-5.9 H ARG 70 + QE MET 83 far 0 98 0 - 6.5-8.4 H GLU 41 + QE MET 83 far 0 99 0 - 7.3-11.2 H ARG 70 + QE MET 383 far 0 98 0 - 8.3-10.2 H LEU 73 + QE MET 383 far 0 81 0 - 8.5-10.1 Violated in 20 structures by 1.65 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; 3.77 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QE MET 83 far 7 100 8 - 3.8-5.4 HA MET 83 + QE MET 383 far 0 100 0 - 6.9-9.0 Violated in 19 structures by 0.53 A. Peak 8131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.26: QE PHE 50 + HA GLU 60 OK 26 76 48 73 3.1-5.7 1667/5.0=43, 2258/5.4=34, 265/3.0=17, 78/6.9=12 QE PHE 50 - HA GLU 360 poor 16 76 50 43 1.9-4.3 84/4.9=28, 77/6.2=20 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.1-11.6 Violated in 8 structures by 0.34 A. Peak 8132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 10 assignments used, quality = 0.00: H ASP 120 + HA GLU 360 far 0 60 0 - 4.9-17.3 H ARG 44 + HA GLU 367 far 0 91 0 - 5.0-8.2 H GLU 53 + HA GLU 360 far 0 60 0 - 5.4-8.4 H GLU 53 + HA GLU 60 far 0 60 0 - 5.6-9.4 H ARG 44 + HA GLU 67 far 0 91 0 - 7.5-10.0 H ASP 120 + HA GLU 60 far 0 60 0 - 8.0-15.5 H ALA 55 + HA GLU 60 far 0 85 0 - 8.4-11.4 H GLU 54 + HA GLU 360 far 0 87 0 - 8.7-12.0 H GLU 54 + HA GLU 60 far 0 87 0 - 9.0-11.8 H ALA 55 + HA GLU 360 far 0 85 0 - 10.0-12.4 Violated in 20 structures by 2.25 A. Peak 8133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 4.06 A increased from 3.82 A): 5 out of 10 assignments used, quality = 0.99: HZ PHE 92 + QB ALA 116 OK 87 93 95 99 1.3-4.2 117/2.1=61, 176=59, 168/8262=43, 2.2/1657=40...(13) HE22 GLN 59 + QB ALA 116 OK 81 99 85 97 1.1-4.8 856=68, 1.7/850=45, 3.5/1622=28, 3.9/8137=20...(14) HZ PHE 92 + QB ALA 416 OK 40 93 55 79 1.6-5.9 182/8140=29, 2.2/1657=26, 176=25, 2174/8257=12...(12) QD PHE 92 + QB ALA 416 OK 31 96 48 69 2.6-5.9 2.2/1657=26, 4.6/1661=17, 3.8/176=14, 2301/8301=10...(11) HE22 GLN 59 + QB ALA 416 OK 26 99 28 97 2.4-8.8 3.9/1620=58, 1.7/850=34, 3.5/1622=32, 3.5/2206=25...(17) QD PHE 92 - QB ALA 116 poor 19 96 23 90 3.3-5.7 2.2/1657=40, 3.8/176=32, 1687/4.6=29, ~964=21...(11) H LEU 96 - QB ALA 416 far 0 60 0 - 4.5-10.8 H LEU 96 - QB ALA 116 far 0 60 0 - 6.0-8.7 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 6.3-14.7 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.7-10.2 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): 1 out of 24 assignments used, quality = 0.39: QB GLN 59 + QB ALA 416 OK 39 98 50 79 0.9-6.6 2.5/1622=25, 2.5/2206=18, 5.4/8257=17, 5.4/8262=16...(14) QB GLN 59 - QB ALA 116 poor 20 98 30 68 1.5-4.4 2.5/1622=22, 3.9/856=19, 837/840=17, 3.9/850=16...(8) HB2 GLU 60 - QB ALA 416 far 2 99 3 - 3.2-11.2 HG2 PRO 109 - QB ALA 416 far 0 95 0 - 4.0-12.2 HB2 PRO 112 - QB ALA 116 far 0 81 0 - 4.2-7.1 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 4.3-11.1 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 5.0-7.6 QB GLN 105 - QB ALA 416 far 0 73 0 - 5.1-14.3 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.1-6.2 QB GLU 114 - QB ALA 416 far 0 100 0 - 5.3-10.3 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.5-7.4 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 5.8-13.0 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 6.1-11.2 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.1-8.7 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 6.4-9.3 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 6.4-14.3 QB GLU 67 - QB ALA 416 far 0 100 0 - 8.0-13.7 QB GLN 105 - QB ALA 116 far 0 73 0 - 8.3-11.0 QG GLU 90 - QB ALA 416 far 0 81 0 - 8.6-12.4 QB GLU 85 - QB ALA 416 far 0 100 0 - 8.8-14.0 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 9.6-17.9 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 9.7-12.8 QB GLU 67 - QB ALA 116 far 0 100 0 - 10.0-13.7 QG GLU 90 - QB ALA 116 far 0 81 0 - 10.0-13.0 Violated in 13 structures by 2.65 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 far 0 93 0 - 3.9-14.2 HG3 GLU 60 + QB ALA 416 far 0 99 0 - 4.3-12.5 HG2 GLN 101 + QB ALA 116 far 0 93 0 - 6.0-11.7 QG GLU 99 + QB ALA 416 far 0 78 0 - 6.3-13.2 HG3 GLU 60 + QB ALA 116 far 0 99 0 - 7.3-10.6 QG GLU 99 + QB ALA 116 far 0 78 0 - 7.3-10.8 HG2 GLU 67 + QB ALA 416 far 0 93 0 - 7.6-16.1 Violated in 20 structures by 2.14 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 416 far 9 76 13 - 1.8-7.9 HB3 LEU 62 + QB ALA 116 far 2 76 3 - 3.7-6.7 HB3 LEU 89 + QB ALA 116 far 0 100 0 - 5.2-8.7 HB3 LEU 89 + QB ALA 416 far 0 100 0 - 5.6-9.2 HB3 LEU 65 + QB ALA 416 far 0 96 0 - 5.9-10.6 HB3 LEU 65 + QB ALA 116 far 0 96 0 - 7.3-10.9 Violated in 20 structures by 1.05 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 13 93 50 29 1.4-8.8 3353/856=6, 165/162=5, 3358/2.9=5, 165/162=4...(9) QD1 LEU 96 - QB ALA 116 far 5 93 5 - 2.0-6.3 Violated in 7 structures by 1.05 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; 4.91 A increased from 4.13 A): 1 out of 13 assignments used, quality = 0.71: HB2 LEU 65 + QB ALA 61 OK 71 89 83 97 3.2-4.9 3.0/1599=74, 3.1/1598=57, 3.1/1597=42, 2356/4.9=25...(8) HB2 LEU 65 - QB ALA 361 far 9 89 10 - 4.6-8.3 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 6.7-12.0 HB3 GLN 101 - QB ALA 61 far 0 95 0 - 6.9-12.4 HB2 GLU 53 - QB ALA 61 far 0 97 0 - 7.8-10.2 HB VAL 104 - QB ALA 61 far 0 100 0 - 8.7-13.2 QB ARG 70 - QB ALA 61 far 0 92 0 - 8.8-11.7 HB2 GLU 53 - QB ALA 361 far 0 97 0 - 8.9-12.0 HB VAL 104 - QB ALA 361 far 0 100 0 - 8.9-13.2 HG LEU 118 - QB ALA 61 far 0 60 0 - 9.5-15.4 QB ARG 123 - QB ALA 361 far 0 97 0 - 9.6-14.6 HG LEU 118 - QB ALA 361 far 0 60 0 - 9.7-14.5 HB3 PRO 98 - QB ALA 361 far 0 71 0 - 9.9-13.3 Violated in 7 structures by 0.21 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 361 far 0 85 0 - 8.8-11.2 HG13 ILE 100 + QB ALA 61 far 0 85 0 - 8.8-12.5 Violated in 20 structures by 5.30 A. Peak 8144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.51 A increased from 4.25 A): 1 out of 8 assignments used, quality = 0.85: HG LEU 65 + QB ALA 61 OK 85 99 90 95 1.3-5.0 2.1/1598=61, 3.0/8142=57, 2.1/1597=43, 2380/4.9=21...(9) HG LEU 65 - QB ALA 361 poor 15 99 23 69 3.6-6.8 2.1/1597=28, 2.1/1598=27, 2375/8209=12, 2375/5.9=10...(9) QG2 VAL 119 - QB ALA 361 far 0 100 0 - 5.9-8.6 QG2 VAL 119 - QB ALA 61 far 0 100 0 - 6.5-9.6 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 6.7-9.4 QD2 LEU 68 - QB ALA 361 far 0 90 0 - 8.1-10.8 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 8.2-9.7 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 8.5-10.4 Violated in 1 structures by 0.02 A. Peak 8147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 3 assignments used, quality = 0.00: H ALA 102 + QB ALA 361 far 0 99 0 - 9.5-13.8 H LEU 45 + QB ALA 61 far 0 78 0 - 9.5-12.6 H ALA 102 + QB ALA 61 far 0 99 0 - 9.9-14.2 Violated in 20 structures by 5.76 A. Peak 8148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 2 out of 6 assignments used, quality = 0.87: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.3 2.9=100 H ALA 61 + QB ALA 361 OK 25 83 45 66 2.5-4.4 162/1672=20, 6.7/1600=16, 177/882=15, 172/1671=10...(11) H GLU 114 - QB ALA 361 far 0 83 0 - 8.0-13.0 H GLU 114 - QB ALA 61 far 0 83 0 - 8.5-12.4 H LEU 118 - QB ALA 361 far 0 73 0 - 9.0-13.3 H LEU 118 - QB ALA 61 far 0 73 0 - 9.7-12.6 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 7 assignments used, quality = 0.72: HB THR 56 + QB ALA 55 OK 72 83 88 100 3.5-5.4 3.0/2106=76, 4.1/1707=73, 5.9=56, 4.4/8151=46...(9) HB THR 56 - QB ALA 355 far 4 83 5 - 2.2-11.1 HA ARG 123 - QB ALA 55 far 0 90 0 - 6.2-17.5 HA ARG 123 - QB ALA 355 far 0 90 0 - 6.4-17.5 HA ALA 61 - QB ALA 55 far 0 99 0 - 8.8-12.6 HA ALA 61 - QB ALA 355 far 0 99 0 - 9.2-14.0 HA LEU 122 - QB ALA 355 far 0 100 0 - 9.2-19.8 Violated in 5 structures by 0.07 A. Peak 8151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 5.43 A increased from 4.57 A): 1 out of 4 assignments used, quality = 0.86: H GLY 57 + QB ALA 55 OK 86 90 95 100 3.7-5.5 5.8=83, 3.6/2106=80, 2124/2.1=76, 4.6/1707=76...(11) H GLY 57 - QB ALA 355 far 2 90 3 - 3.3-10.9 HE21 GLN 59 - QB ALA 355 far 0 87 0 - 5.8-13.1 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 8.2-12.1 Violated in 3 structures by 0.07 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 4 assignments used, quality = 0.00: HB2 ASP 120 + HA GLU 113 far 0 86 0 - 6.6-11.7 QD ARG 48 + HA ARG 366 far 0 42 0 - 7.1-12.0 QD ARG 48 + HA ARG 66 far 0 42 0 - 7.2-12.2 HB2 ASP 120 + HA GLU 413 far 0 86 0 - 9.9-16.5 Violated in 20 structures by 3.18 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 - 4.2-13.0 QD1 LEU 96 + HA GLU 113 far 0 100 0 - 6.7-10.7 Violated in 20 structures by 2.28 A. Peak 8156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.28: QD2 LEU 62 + HA GLU 413 OK 28 99 30 94 1.2-6.9 3834/3.7=42, 1275/3.0=29, 2.1/3837=20, 1678/7.3=18...(19) QD2 LEU 62 - HA GLU 113 far 17 99 18 - 2.9-6.2 HB3 ARG 44 - HA ARG 66 far 1 56 3 - 4.2-8.2 QD2 LEU 62 - HA ARG 66 far 0 55 0 - 4.9-7.5 QD2 LEU 62 - HA ARG 366 far 0 55 0 - 5.9-8.1 QD1 LEU 73 - HA ARG 366 far 0 51 0 - 5.9-8.4 QD1 LEU 73 - HA ARG 66 far 0 51 0 - 6.2-9.1 HB3 ARG 44 - HA ARG 366 far 0 56 0 - 6.4-11.7 Violated in 20 structures by 2.47 A. Peak 8158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.95 A increased from 4.40 A): 1 out of 11 assignments used, quality = 0.39: H CYS 69 + HA ARG 66 OK 39 47 88 94 2.8-5.7 986/2541=57, 4.0/2546=48, 199/3.6=42, 959/6.5=39...(7) HE ARG 44 - HA ARG 66 poor 9 27 33 - 1.3-9.1 H LEU 65 - HA ARG 66 poor 7 33 23 - 4.4-5.5 H GLN 105 - HA GLU 413 far 3 67 5 - 4.6-19.4 HE ARG 44 - HA ARG 366 far 1 27 3 - 4.9-10.2 H LEU 65 - HA GLU 413 far 0 70 0 - 5.1-14.1 H GLU 60 - HA GLU 413 far 0 70 0 - 5.2-13.0 H LEU 65 - HA ARG 366 far 0 33 0 - 5.4-8.2 H CYS 69 - HA ARG 366 far 0 47 0 - 5.5-7.7 H GLU 60 - HA GLU 113 far 0 70 0 - 7.3-11.2 H LEU 65 - HA GLU 113 far 0 70 0 - 8.3-13.4 Violated in 4 structures by 0.09 A. Peak 8159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.96 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 76 + QG2 VAL 377 poor 18 89 20 - 2.0-11.1 HG2 PRO 40 + QG2 VAL 77 far 8 100 8 - 2.8-10.9 HG3 GLU 76 + QG2 VAL 77 far 0 89 0 - 4.5-6.9 HG3 GLU 85 + QG2 VAL 77 far 0 99 0 - 6.0-11.3 HG3 GLU 85 + QG2 VAL 377 far 0 99 0 - 8.1-13.2 HB2 PRO 38 + QG2 VAL 77 far 0 100 0 - 9.8-16.9 HB2 LEU 89 + QG2 VAL 77 far 0 100 0 - 9.9-16.0 HG2 PRO 40 + QG2 VAL 377 far 0 100 0 - 10.0-14.5 Violated in 9 structures by 0.29 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 2.3-3.9 4.0=100 H VAL 77 - QG2 VAL 377 far 10 100 10 - 3.0-8.9 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 = 0.98: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.6 2.9=100 H ALA 95 + QB ALA 395 OK 63 93 83 82 2.0-3.4 1112/5.5=25, 6.6/3274=20, 1113/5.5=17, 1114/2059=12...(18) HE21 GLN 59 - QB ALA 395 far 7 87 8 - 2.9-10.8 H GLY 57 - QB ALA 395 far 2 90 3 - 3.6-7.4 HE21 GLN 101 - QB ALA 95 far 2 81 3 - 3.6-6.1 HE21 GLN 101 - QB ALA 395 far 2 81 3 - 4.1-7.9 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 5.3-9.5 H GLY 57 - QB ALA 95 far 0 90 0 - 5.5-9.2 Violated in 0 structures by 0.00 A. Peak 8166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.95 A): 1 out of 11 assignments used, quality = 0.23: HA TYR 52 + QB ALA 395 OK 23 100 25 92 3.0-5.0 2.5/2059=60, 3.7/246=32, 2071/267=28, ~1114=25...(8) HA TYR 52 - QB ALA 95 far 7 100 8 - 3.5-6.3 HD2 PRO 58 - QB ALA 395 far 0 97 0 - 4.6-7.7 HD2 PRO 58 - QB ALA 95 far 0 97 0 - 4.7-9.8 HA ALA 63 - QB ALA 395 far 0 100 0 - 6.2-8.2 HA GLN 64 - QB ALA 95 far 0 87 0 - 6.3-9.6 HA GLN 64 - QB ALA 395 far 0 87 0 - 6.8-9.0 HA ALA 63 - QB ALA 95 far 0 100 0 - 7.4-9.3 HA ALA 102 - QB ALA 395 far 0 57 0 - 8.9-14.3 HA ALA 102 - QB ALA 95 far 0 57 0 - 9.2-12.2 HA GLU 114 - QB ALA 395 far 0 92 0 - 9.9-14.2 Violated in 10 structures by 0.22 A. Peak 8167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 5.21 A increased from 4.39 A): 5 out of 16 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.2-5.0 4.9=100 HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.0-4.9 4.9=100 HA3 GLY 94 + QB ALA 395 OK 36 100 40 89 2.8-5.8 5.3/3274=53, 3.4/8163=33, 2.9/1177=21, 3336/5.9=10...(14) HA2 GLY 94 + QB ALA 395 OK 32 65 53 93 3.1-5.6 5.3/3274=53, 3332/5.5=34, 3.4/8163=33, 2.9/1177=21...(16) HA LEU 62 + QB ALA 395 OK 26 100 40 65 3.3-5.7 4.9/3310=45, 2369/1711=16, 3.0/1726=9, 5.8/1725=8...(7) HA LEU 62 - QB ALA 95 poor 17 100 43 41 4.8-5.8 4.9/3310=20, 2369/8169=10, 3.0/1726=7, 2369/8295=6...(6) HA LEU 45 - QB ALA 95 far 0 81 0 - 7.0-12.0 HA ARG 66 - QB ALA 95 far 0 90 0 - 7.5-11.3 HA LEU 45 - QB ALA 395 far 0 81 0 - 7.9-12.9 HA GLU 113 - QB ALA 395 far 0 93 0 - 8.2-11.3 HA VAL 104 - QB ALA 395 far 0 94 0 - 8.5-14.7 HA GLU 113 - QB ALA 95 far 0 93 0 - 8.7-10.7 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.9-12.9 HA ARG 66 - QB ALA 395 far 0 90 0 - 9.0-10.8 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 9.3-11.8 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 8168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 395 poor 19 97 20 - 2.8-5.6 QD1 LEU 65 + QB ALA 95 far 17 97 18 - 1.6-5.4 QD2 LEU 89 + QB ALA 395 far 0 65 0 - 4.7-10.2 QD2 LEU 89 + QB ALA 95 far 0 65 0 - 5.6-9.6 QD1 LEU 87 + QB ALA 95 far 0 71 0 - 9.9-12.1 Violated in 7 structures by 0.10 A. Peak 8169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 4.55 A): 2 out of 4 assignments used, quality = 0.63: QD2 LEU 65 + QB ALA 395 OK 44 99 45 99 2.5-5.0 281/278=80, 2011/2008=46, 8295=45, 272/267=45...(11) QD2 LEU 65 + QB ALA 95 OK 33 99 50 67 1.8-4.8 2359/2012=21, 8295=20, 3229/3232=17, 272/267=14...(8) HG2 ARG 44 - QB ALA 95 far 0 96 0 - 6.6-14.1 HG2 ARG 44 - QB ALA 395 far 0 96 0 - 8.0-15.1 Violated in 0 structures by 0.00 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 - 5.7-9.7 QD1 LEU 68 + QB ALA 395 far 0 92 0 - 6.4-8.8 Violated in 20 structures by 2.29 A. Peak 8171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 14 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 95 far 5 100 5 - 3.9-8.0 HB3 GLN 101 + QB ALA 395 far 0 100 0 - 4.6-11.3 HB2 LEU 65 + QB ALA 395 far 0 100 0 - 5.0-7.9 HB2 LEU 93 + QB ALA 395 far 0 85 0 - 5.2-7.7 HB3 GLN 101 + QB ALA 95 far 0 100 0 - 5.4-9.0 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 5.6-7.7 HB VAL 104 + QB ALA 395 far 0 90 0 - 6.7-12.9 HB2 GLU 53 + QB ALA 395 far 0 73 0 - 7.1-9.6 HB VAL 104 + QB ALA 95 far 0 90 0 - 7.1-11.3 HG LEU 118 + QB ALA 395 far 0 92 0 - 7.7-14.3 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 7.7-10.2 HG LEU 118 + QB ALA 95 far 0 92 0 - 8.3-12.6 QB ARG 46 + QB ALA 95 far 0 71 0 - 8.4-11.9 QB ARG 46 + QB ALA 395 far 0 71 0 - 9.0-12.5 Violated in 18 structures by 0.60 A. Peak 8172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 60 + QB ALA 395 poor 15 68 23 - 2.3-6.3 HG3 GLU 60 + QB ALA 95 far 3 68 5 - 4.5-7.9 HB VAL 88 + QB ALA 95 far 0 100 0 - 6.5-10.4 QG GLU 99 + QB ALA 395 far 0 97 0 - 7.1-11.6 HB VAL 88 + QB ALA 395 far 0 100 0 - 7.6-11.1 QG GLU 99 + QB ALA 95 far 0 97 0 - 7.6-10.1 QB GLN 107 + QB ALA 395 far 0 60 0 - 9.1-16.1 QB GLN 107 + QB ALA 95 far 0 60 0 - 9.6-14.5 HB2 LEU 87 + QB ALA 95 far 0 100 0 - 9.8-12.5 Violated in 9 structures by 0.29 A. Peak 8173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 64 + QB ALA 395 far 2 99 3 - 3.6-8.8 HG2 GLN 64 + QB ALA 95 far 2 99 3 - 3.7-9.4 HA ARG 44 + QB ALA 95 far 0 94 0 - 8.3-12.5 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 8.6-12.4 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 9.4-13.1 HA ARG 44 + QB ALA 395 far 0 94 0 - 9.6-13.7 Violated in 18 structures by 1.44 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 395 far 2 99 3 - 3.8-7.4 HB3 HIS 51 + QB ALA 95 far 0 99 0 - 5.1-7.9 QD ARG 48 + QB ALA 95 far 0 71 0 - 5.1-9.5 QD ARG 48 + QB ALA 395 far 0 71 0 - 5.5-10.6 HB3 CYS 49 + QB ALA 95 far 0 89 0 - 7.2-10.6 HB3 CYS 49 + QB ALA 395 far 0 89 0 - 7.3-10.9 Violated in 19 structures by 1.23 A. Peak 8177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 2 out of 8 assignments used, quality = 0.89: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 2.0-3.0 3.1=100 HB3 LEU 96 + QD2 LEU 396 OK 28 84 38 89 2.4-6.4 1.8/910=23, 7.2/1112=22, 3.0/3312=21, 908=20...(18) QD1 LEU 93 - QD2 LEU 96 far 2 100 3 - 4.3-7.5 QD2 LEU 118 - QD2 LEU 96 far 0 73 0 - 5.3-8.4 QD1 LEU 93 - QD2 LEU 396 far 0 100 0 - 5.4-8.2 QD1 LEU 118 - QD2 LEU 96 far 0 99 0 - 5.4-7.4 QD1 LEU 118 - QD2 LEU 396 far 0 99 0 - 6.2-11.2 QD2 LEU 118 - QD2 LEU 396 far 0 73 0 - 7.3-12.5 Violated in 0 structures by 0.00 A. Peak 8178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.62 A increased from 4.34 A): 3 out of 20 assignments used, quality = 0.96: HG3 PRO 97 + QD2 LEU 96 OK 81 95 85 100 1.9-4.8 2.3/3327=84, 2.3/3413=80, 3410=70, 1.8/1748=69...(13) HB3 PRO 58 + QD2 LEU 396 OK 66 94 70 100 0.8-6.2 245/252=77, 2140/1753=63, 2139/3949=60, 3.0/1751=25...(23) HB3 PRO 58 + QD2 LEU 96 OK 40 94 63 67 1.4-5.7 2175/167=14, 3.0/1751=12, 2173/8182=11, 152/153=8...(15) QB GLN 59 - QD2 LEU 396 poor 15 78 35 54 1.6-8.7 3.2/3352=13, 3.9/3347=11, 170/183=11, 7.1/1751=9...(10) QB GLN 59 - QD2 LEU 96 far 14 78 18 - 4.0-9.2 HG3 PRO 98 - QD2 LEU 396 far 0 93 0 - 4.7-13.5 HG3 PRO 97 - QD2 LEU 396 far 0 95 0 - 5.5-8.1 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 6.0-8.3 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 6.4-9.0 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 6.8-13.4 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 7.1-9.6 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 7.3-10.4 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 7.5-10.9 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 8.1-13.2 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 8.1-10.8 QG PRO 126 - QD2 LEU 396 far 0 82 0 - 8.3-18.1 HB2 GLU 125 - QD2 LEU 396 far 0 60 0 - 8.5-19.0 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 8.7-16.2 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 8.8-12.4 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 8.9-15.1 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 1.2-4.1 3.7=100 HA LEU 96 + QD2 LEU 396 OK 43 98 48 93 3.0-6.9 3312=28, 6.3/1112=24, ~1188=23, 3.0/1189=20...(21) HA GLU 114 - QD2 LEU 96 far 0 57 0 - 8.0-11.0 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 8.0-14.9 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 9.3-13.1 HA GLU 90 - QD2 LEU 396 far 0 82 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 8181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.49 A): 5 out of 22 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 94 96 98 100 1.7-4.3 3413=95, 1.8/3327=89, 2.3/1748=61, 3412/3472=59...(20) HD3 PRO 58 + QD2 LEU 396 OK 75 98 80 96 1.4-4.8 2156/1753=61, 3483/3464=30, 2161/252=26, 3.0/8178=20...(22) HD3 PRO 58 + QD2 LEU 96 OK 36 98 53 70 2.4-8.8 40/252=17, 2162/4.9=12, 3.0/8178=12, 3341/3.7=12...(15) HA3 GLY 94 + QD2 LEU 396 OK 24 84 30 96 2.8-11.2 ~3332=69, 3.4/1112=55, ~1113=24, ~1181=24...(16) HD2 PRO 97 + QD2 LEU 396 OK 22 96 30 77 3.9-7.9 3.8/3312=18, 8.1/1112=17, 4.8/1189=16, 3426/252=16...(12) HD3 PRO 98 - QD2 LEU 396 poor 10 62 40 42 3.2-12.1 1758/1753=8, 6.8/8180=8, 8.3/3311=7, 7.8/1189=7...(9) HA GLU 54 - QD2 LEU 396 far 2 73 3 - 4.1-8.5 HA GLU 54 - QD2 LEU 96 far 2 73 3 - 4.4-9.6 HD3 PRO 98 - QD2 LEU 96 far 0 62 0 - 4.8-7.2 HA VAL 104 - QD2 LEU 96 far 0 97 0 - 4.9-7.9 HA3 GLY 94 - QD2 LEU 96 far 0 84 0 - 5.4-7.7 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 5.9-13.5 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 6.1-10.4 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 6.6-10.4 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 6.6-9.8 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 8.1-11.9 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.4-12.5 HA ARG 48 - QD2 LEU 396 far 0 65 0 - 9.0-14.2 HD2 PRO 126 - QD2 LEU 396 far 0 91 0 - 9.4-18.7 HD2 PRO 126 - QD2 LEU 96 far 0 91 0 - 9.4-16.4 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.6-15.2 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 8184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 5 out of 14 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 73 OK 90 90 100 100 1.6-3.5 2.1/3133=65, ~3115=60, 3132=58, 2.1/3134=54...(21) HG LEU 84 + QD2 LEU 73 OK 78 97 80 100 2.6-5.2 2.1/3067=62, ~2997=48, 2993/2.1=48, ~2999=42...(27) HG LEU 84 + QD2 LEU 373 OK 48 97 50 99 1.6-4.4 2.1/3067=80, ~8312=71, 2993/2.1=38, 2.5/2938=19...(15) HG LEU 87 + QD2 LEU 373 OK 40 90 45 100 2.7-6.5 2.1/8222=75, ~8270=67, ~8229=65, ~8280=60...(14) HG LEU 86 + QD2 LEU 73 OK 23 85 28 100 3.3-5.9 2.1/3068=91, 3066=84, 3075/1101=38, 3076/1102=35...(7) HB3 ARG 74 - QD2 LEU 73 poor 14 68 20 - 3.9-6.6 HB3 ARG 74 - QD2 LEU 373 far 5 68 8 - 4.0-8.4 HG LEU 86 - QD2 LEU 373 far 2 85 3 - 4.0-7.6 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 5.4-8.9 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 6.7-13.0 HB3 GLU 41 - QD2 LEU 373 far 0 63 0 - 8.4-12.0 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 8.5-11.7 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 8.5-13.3 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 8.9-13.1 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 7 assignments used, quality = 0.80: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 3.1-4.1 4.1=100 HD2 ARG 70 - QD2 LEU 73 poor 14 63 23 - 3.0-6.7 HD2 ARG 70 - QD2 LEU 373 poor 13 63 20 - 3.1-5.8 HA LEU 73 - QD2 LEU 373 far 0 80 0 - 5.0-8.1 QD ARG 46 - QD2 LEU 73 far 0 97 0 - 8.4-12.0 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 9.2-10.8 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 9.6-12.8 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 15 assignments used, quality = 0.98: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 419 OK 37 83 48 95 1.2-6.7 2.3/2140=43, 2.3/2131=42, 2.3/2156=40, 2.3/1760=34...(8) HG2 PRO 58 - QG2 VAL 119 far 12 83 15 - 1.6-6.7 HG2 PRO 97 - QG2 VAL 119 far 0 100 0 - 3.5-7.6 QG GLU 54 - QG2 VAL 119 far 0 89 0 - 4.4-10.5 HB VAL 119 - QG2 VAL 419 far 0 97 0 - 4.9-9.3 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 5.0-10.8 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 5.7-11.1 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 6.1-10.6 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.2-8.3 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 8.2-10.6 HB2 GLN 64 - QG2 VAL 419 far 0 100 0 - 8.6-15.3 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 9.0-15.9 HG3 GLU 114 - QG2 VAL 419 far 0 97 0 - 9.5-14.6 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 9.5-13.5 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; 5.50 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.76: H LEU 118 + QG2 VAL 119 OK 76 92 83 100 3.4-5.8 8239/2.1=92, 531/3979=88, 6.5=62, 3916/6.2=55...(12) H LEU 118 - QG2 VAL 419 far 0 92 0 - 6.3-11.6 H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.7-9.3 H GLU 114 - QG2 VAL 419 far 0 85 0 - 8.1-12.7 Violated in 4 structures by 0.05 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 1.4-3.1 4.1=100 H ASP 120 - QG2 VAL 419 far 0 100 0 - 5.5-10.6 H ALA 55 - QG2 VAL 419 far 0 98 0 - 6.5-11.6 H ALA 55 - QG2 VAL 119 far 0 98 0 - 7.5-12.2 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 5 73 8 - 3.1-4.7 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 6.8-9.9 QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 7.0-9.7 Violated in 17 structures by 1.40 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 2.4-2.8 3.2=100 HA VAL 77 - QG1 VAL 377 far 0 99 0 - 4.0-8.6 HA SER 79 - QG1 VAL 77 far 0 94 0 - 5.1-7.6 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 6.2-8.7 HA SER 79 - QG1 VAL 377 far 0 94 0 - 6.6-10.4 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 7.4-11.5 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.8-11.1 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.9-11.9 HA PRO 109 - QG1 VAL 388 far 0 57 0 - 9.2-13.9 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 7 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 88 far 0 99 0 - 6.0-9.0 H GLU 60 + QG1 VAL 88 far 0 90 0 - 7.2-9.4 H GLU 60 + QG1 VAL 388 far 0 90 0 - 7.2-10.1 H CYS 69 + QG1 VAL 388 far 0 99 0 - 7.5-10.0 H CYS 69 + QG1 VAL 377 far 0 99 0 - 8.6-11.7 H CYS 69 + QG1 VAL 77 far 0 99 0 - 8.7-10.5 H GLY 39 + QG1 VAL 77 far 0 90 0 - 9.6-12.8 Violated in 20 structures by 2.60 A. Peak 8197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 4.35 A increased from 3.66 A): 3 out of 12 assignments used, quality = 0.79: HB3 LEU 89 + QG1 VAL 88 OK 51 67 88 86 2.4-5.1 3.9/1139=52, 6.4=32, 4.6/8205=31, 3184/6.5=17...(7) HB3 LEU 62 + QG1 VAL 88 OK 36 99 38 98 1.6-4.9 3.0/8202=82, 3.1/2262=45, 4.0/886=43, 3.1/2270=31...(8) HB3 LEU 62 + QG1 VAL 388 OK 34 99 38 93 2.6-5.7 3.1/8300=71, ~3148=42, 3.1/2262=28, 3.0/2288=16...(7) HG3 GLN 91 - QG1 VAL 88 poor 14 62 23 - 2.0-6.6 HG3 GLN 91 - QG1 VAL 388 far 11 62 18 - 1.6-8.6 HB3 LEU 89 - QG1 VAL 388 poor 11 67 33 49 2.5-8.5 3.9/2765=17, 4.6/8205=13, 5.8/635=7, 1.8/8200=6...(9) QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 8.2-10.9 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 8.4-11.6 Violated in 0 structures by 0.00 A. Peak 8198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.72 A): 1 out of 16 assignments used, quality = 0.27: QG ARG 66 + QG1 VAL 88 OK 27 84 33 99 3.2-4.8 3.4/2430=46, 8230/2.1=38, 8283/8282=38, ~3145=30...(19) QG ARG 74 - QG1 VAL 77 poor 16 93 28 62 2.7-4.5 2673/4.3=33, 6.3/2694=17, 4.3/1004=16, 7.7/1007=10...(6) ?HB3 LEU 73 - QG1 VAL 77 poor 16 52 30 - 3.1-4.7 QB ALA 63 - QG1 VAL 388 far 9 75 13 - 1.6-7.1 QG ARG 66 - QG1 VAL 388 far 8 84 10 - 2.8-6.6 QG ARG 74 - QG1 VAL 377 lone 0 93 25 0 1.5-7.2 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 4.5-6.7 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 7.4-10.3 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 9.1-11.4 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 9.2-12.1 QG ARG 74 - QG1 VAL 388 far 0 93 0 - 9.2-13.5 QG ARG 66 - QG1 VAL 77 far 0 85 0 - 9.3-11.2 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 9.6-12.1 Violated in 19 structures by 1.38 A. Peak 8199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.36 A): 0 out of 13 assignments used, quality = 0.00: QB ARG 66 + QG1 VAL 88 far 14 91 15 - 1.9-5.3 QB ARG 66 + QG1 VAL 388 far 7 91 8 - 2.7-5.5 HB2 LYS 80 + QG1 VAL 377 far 2 100 3 - 3.3-9.6 QB ALA 61 + QG1 VAL 88 far 0 88 0 - 3.7-6.0 QB ALA 61 + QG1 VAL 388 far 0 88 0 - 4.9-7.3 HB2 LYS 80 + QG1 VAL 77 far 0 100 0 - 6.2-9.0 HB3 PRO 109 + QG1 VAL 388 far 0 97 0 - 7.1-11.6 HG LEU 96 + QG1 VAL 388 far 0 100 0 - 7.6-13.2 QB ARG 66 + QG1 VAL 77 far 0 92 0 - 8.0-9.6 HG LEU 96 + QG1 VAL 88 far 0 100 0 - 8.2-12.4 QB ARG 66 + QG1 VAL 377 far 0 92 0 - 8.4-10.2 HB3 PRO 109 + QG1 VAL 88 far 0 97 0 - 8.5-10.5 HB2 LYS 80 + QG1 VAL 88 far 0 100 0 - 8.7-13.1 Violated in 10 structures by 0.18 A. Peak 8200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 2 out of 17 assignments used, quality = 0.66: HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HG3 GLU 76 + QG1 VAL 77 OK 22 98 23 98 2.2-4.7 2753=85, 1.8/2754=60, 5.0/2763=27, 2.5/3146=26...(7) HB2 LEU 89 - QG1 VAL 88 poor 19 65 30 - 2.2-5.6 HB VAL 88 - QG1 VAL 388 poor 18 57 33 - 1.9-6.9 HG3 GLU 76 - QG1 VAL 377 far 15 98 15 - 2.5-9.9 HB2 LEU 89 - QG1 VAL 388 poor 6 65 33 27 1.3-8.1 3.9/2765=11, 4.6/8205=8, 1.8/8197=4, 5.8/635=4 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 5.0-11.0 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.8-8.3 HG3 GLU 114 - QG1 VAL 388 far 0 75 0 - 5.9-12.3 HB2 GLN 64 - QG1 VAL 388 far 0 97 0 - 6.1-10.4 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 7.5-12.0 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 8.3-13.5 HG2 GLU 41 - QG1 VAL 88 far 0 75 0 - 9.0-15.0 HG2 PRO 40 - QG1 VAL 377 far 0 68 0 - 9.0-12.9 HB VAL 88 - QG1 VAL 77 far 0 57 0 - 9.4-14.1 HB VAL 119 - QG1 VAL 388 far 0 75 0 - 9.5-14.2 HG2 PRO 40 - QG1 VAL 88 far 0 67 0 - 9.8-15.0 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 9 76 13 - 3.5-6.5 HD3 ARG 70 + QG1 VAL 77 far 2 76 3 - 3.9-6.4 HA CYS 69 + QG1 VAL 88 far 0 70 0 - 6.1-9.9 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 6.4-11.1 HD3 ARG 70 + QG1 VAL 388 far 0 75 0 - 6.8-12.0 HA CYS 69 + QG1 VAL 77 far 0 71 0 - 7.1-8.9 HA CYS 69 + QG1 VAL 388 far 0 70 0 - 7.4-10.8 HA CYS 69 + QG1 VAL 377 far 0 71 0 - 9.2-11.0 Violated in 15 structures by 0.44 A. Peak 8202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.25 A): 1 out of 19 assignments used, quality = 0.28: HA LEU 62 + QG1 VAL 88 OK 28 86 43 76 1.1-3.8 3.0/886=27, 3.9/2262=21, 3.9/2270=14, 4.3/2288=11...(11) HA LEU 62 - QG1 VAL 388 far 9 86 10 - 2.6-5.7 HA ARG 66 - QG1 VAL 88 far 7 100 8 - 2.0-5.8 HD3 PRO 112 - QG1 VAL 388 far 5 99 5 - 2.8-7.8 HA LYS 80 - QG1 VAL 377 far 5 98 5 - 2.8-8.0 HA GLU 113 - QG1 VAL 388 far 2 100 3 - 2.8-7.9 HD3 PRO 112 - QG1 VAL 88 far 2 99 3 - 3.3-6.2 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 4.3-7.0 HA ARG 66 - QG1 VAL 388 far 0 100 0 - 4.8-7.2 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 5.1-8.4 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 5.8-9.9 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 6.7-9.9 HA2 GLY 110 - QG1 VAL 388 far 0 82 0 - 7.8-13.1 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 8.8-14.0 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 8.9-11.7 HA ARG 66 - QG1 VAL 77 far 0 100 0 - 9.1-10.7 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 9.2-12.2 HA ARG 66 - QG1 VAL 377 far 0 100 0 - 9.4-11.0 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 9.7-12.1 Violated in 19 structures by 1.14 A. Peak 8203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 0 out of 10 assignments used, quality = 0.00: HZ PHE 47 + QG1 VAL 88 poor 19 97 20 - 2.7-5.7 HZ PHE 47 + QG1 VAL 388 far 0 97 0 - 4.0-7.5 H LEU 86 + QG1 VAL 388 far 0 100 0 - 4.5-9.6 H LEU 86 + QG1 VAL 88 far 0 100 0 - 4.6-7.2 H LEU 86 + QG1 VAL 77 far 0 100 0 - 5.8-9.9 HD1 TRP 72 + QG1 VAL 77 far 0 95 0 - 6.4-8.9 HD1 TRP 72 + QG1 VAL 377 far 0 95 0 - 8.2-10.7 H LEU 86 + QG1 VAL 377 far 0 100 0 - 8.4-11.5 HD1 TRP 72 + QG1 VAL 88 far 0 94 0 - 9.2-11.9 HD1 TRP 72 + QG1 VAL 388 far 0 94 0 - 9.5-12.4 Violated in 12 structures by 0.50 A. Peak 8205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.39 A increased from 4.13 A): 2 out of 7 assignments used, quality = 0.87: H GLU 90 + QG1 VAL 88 OK 80 94 90 95 2.3-4.8 404/4.1=53, 405/4.0=41, 403/1159=34, 1144/6.4=29...(10) H GLU 90 + QG1 VAL 388 OK 34 94 48 76 1.7-5.0 1147/8282=36, 403/1159=21, 4.6/2765=15, 406/2769=10...(12) H ALA 63 - QG1 VAL 388 far 15 99 15 - 3.3-7.2 H ALA 63 - QG1 VAL 88 far 12 99 13 - 3.7-6.2 H ALA 117 - QG1 VAL 388 far 0 67 0 - 6.4-11.7 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.9-11.2 H HIS 51 - QG1 VAL 88 far 0 98 0 - 8.2-11.4 Violated in 1 structures by 0.02 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 77 far 5 63 8 - 3.6-7.4 H LEU 84 + QG1 VAL 377 far 0 63 0 - 4.7-8.7 H LEU 84 + QG1 VAL 88 far 0 62 0 - 7.5-9.7 H LEU 84 + QG1 VAL 388 far 0 62 0 - 7.7-11.5 Violated in 16 structures by 1.45 A. Peak 8207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.63 A increased from 3.06 A): 2 out of 12 assignments used, quality = 0.83: QG1 VAL 88 + QD2 LEU 62 OK 70 79 93 95 1.6-3.9 8202/3.9=33, 886/4.4=27, 3777/8268=21, 2270/2.1=21...(25) QG1 VAL 88 + QD2 LEU 362 OK 44 79 58 98 1.4-2.7 2.1/3148=64, 4.0/1124=28, 2270/2.1=26, 3796/8266=17...(29) QD1 LEU 93 - QD2 LEU 362 far 0 98 0 - 4.6-7.2 QD1 LEU 118 - QD2 LEU 362 far 0 99 0 - 4.7-10.2 QD2 LEU 118 - QD2 LEU 362 far 0 93 0 - 4.8-11.2 QD1 LEU 93 - QD2 LEU 62 far 0 98 0 - 5.3-7.4 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 5.8-11.9 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 6.3-10.2 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 6.9-11.0 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 7.6-10.6 QG2 ILE 100 - QD2 LEU 362 far 0 62 0 - 8.2-12.5 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 8.9-12.0 Violated in 3 structures by 0.02 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: QB ALA 116 + QD2 LEU 362 far 11 64 18 - 1.2-6.1 HG3 GLN 91 + QD2 LEU 362 far 10 99 10 - 3.0-8.1 QB ALA 116 + QD2 LEU 62 far 8 64 13 - 2.7-5.8 HG3 GLN 91 + QD2 LEU 62 far 0 99 0 - 4.2-8.2 QG2 THR 56 + QD2 LEU 62 far 0 97 0 - 5.3-8.9 QG2 THR 56 + QD2 LEU 362 far 0 97 0 - 6.1-10.6 Violated in 10 structures by 0.46 A. Peak 8209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 3.62 A): 2 out of 8 assignments used, quality = 0.47: QB ALA 61 + QD2 LEU 362 OK 28 86 35 92 2.9-6.1 1600/3.1=35, 2282/2.1=19, 8145/147=18, 2274/2.1=17...(25) QB ALA 61 + QD2 LEU 62 OK 27 86 33 98 2.3-4.8 8145/8215=48, 8146/8216=43, 3.6/888=26, 1672/8218=26...(23) QB ARG 66 - QD2 LEU 62 far 5 92 5 - 3.5-6.4 QB ARG 66 - QD2 LEU 362 far 0 92 0 - 4.4-7.7 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 4.7-11.6 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 5.5-10.8 HG LEU 96 - QD2 LEU 62 far 0 100 0 - 5.7-11.0 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 7.0-10.1 Violated in 18 structures by 0.75 A. Peak 8210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 3.94 A increased from 3.51 A): 4 out of 19 assignments used, quality = 0.95: HB2 PRO 112 + QD2 LEU 62 OK 79 96 83 99 1.7-4.2 3752=58, 2.3/3747=37, 1.8/3751=36, 3792/2.1=35...(24) HB2 PRO 112 + QD2 LEU 362 OK 53 96 55 100 1.7-4.7 8264=77, 1.8/8266=70, 2.3/8268=66, 8265/2.1=65...(27) QB GLN 59 + QD2 LEU 362 OK 32 100 38 87 1.8-7.0 2.5/8211=21, 2.5/2195=17, 2.5/2267=14, ~2196=14...(23) QB GLN 59 + QD2 LEU 62 OK 27 100 28 99 1.6-6.0 2.5/8211=41, 3.9/853=34, 881/4.4=27, 2.5/2195=22...(27) QB GLU 114 - QD2 LEU 362 far 0 99 0 - 4.1-9.8 HB2 GLU 60 - QD2 LEU 62 far 0 86 0 - 4.5-8.5 HB2 GLU 60 - QD2 LEU 362 far 0 86 0 - 5.1-10.5 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 5.6-10.9 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 5.9-10.4 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 6.0-9.3 HB2 LEU 118 - QD2 LEU 362 far 0 93 0 - 6.3-12.2 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 7.0-8.8 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.0-8.8 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 7.0-9.2 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 8.1-10.6 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 8.3-13.6 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 9.0-11.8 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.4-14.4 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 8211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.08 A): 1 out of 10 assignments used, quality = 0.32: HG3 GLN 59 + QD2 LEU 62 OK 32 99 35 94 1.9-6.6 880/4.4=40, 3.5/853=39, 2207/2.1=32, 3.7/2195=20...(14) HG3 GLN 59 - QD2 LEU 362 poor 17 99 25 68 3.5-7.3 2207/2.1=20, 3.7/2195=15, 880/888=14, ~2208=13...(11) HG2 GLU 113 - QD2 LEU 62 far 12 96 13 - 3.1-6.8 HG2 GLU 113 - QD2 LEU 362 far 7 96 8 - 2.7-7.1 QB GLU 90 - QD2 LEU 362 far 2 89 3 - 3.3-6.5 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 4.6-8.8 HG3 GLN 64 - QD2 LEU 362 far 0 64 0 - 5.1-11.3 QB GLU 90 - QD2 LEU 62 far 0 89 0 - 5.2-8.5 QG GLN 107 - QD2 LEU 362 far 0 87 0 - 8.4-14.0 QG GLN 82 - QD2 LEU 62 far 0 96 0 - 9.5-15.8 Violated in 20 structures by 2.74 A. Peak 8212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.28 A increased from 4.03 A): 2 out of 6 assignments used, quality = 0.72: HB3 PHE 92 + QD2 LEU 62 OK 52 64 85 95 1.3-6.5 1.8/3238=34, 2.4/147=33, 3237=23, 4.0/2317=22...(18) HB3 PHE 92 + QD2 LEU 362 OK 42 64 68 96 1.4-3.4 2.4/147=31, 1.8/3238=28, 4.0/2317=24, 4.7/1173=23...(21) HD3 ARG 66 - QD2 LEU 62 far 14 92 15 - 3.2-7.3 HD3 ARG 66 - QD2 LEU 362 far 2 92 3 - 4.3-8.2 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 8.6-10.8 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 8.8-11.8 Violated in 1 structures by 0.09 A. Peak 8213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 0 out of 22 assignments used, quality = 0.00: HA GLU 113 + QD2 LEU 362 far 9 62 15 - 1.2-6.9 HA GLU 113 + QD2 LEU 62 far 2 62 3 - 2.9-6.2 HD3 PRO 112 + QD2 LEU 362 far 0 81 0 - 4.1-6.5 HD3 PRO 112 + QD2 LEU 62 far 0 81 0 - 4.4-6.6 HA ARG 66 + QD2 LEU 62 far 0 67 0 - 4.9-7.5 HD3 PRO 58 + QD2 LEU 62 far 0 96 0 - 5.1-9.6 HA ARG 66 + QD2 LEU 362 far 0 67 0 - 5.9-8.1 HA ARG 48 + QD2 LEU 62 far 0 98 0 - 7.0-10.5 HD2 PRO 97 + QD2 LEU 362 far 0 98 0 - 7.1-11.9 HD3 PRO 58 + QD2 LEU 362 far 0 96 0 - 7.4-9.9 HA VAL 104 + QD2 LEU 362 far 0 59 0 - 7.5-13.5 HD2 PRO 97 + QD2 LEU 62 far 0 98 0 - 8.0-12.6 HA2 GLY 110 + QD2 LEU 362 far 0 98 0 - 8.4-10.9 HA ARG 48 + QD2 LEU 362 far 0 98 0 - 8.4-10.8 QA GLY 128 + QD2 LEU 62 far 0 95 0 - 8.9-22.2 HA GLU 54 + QD2 LEU 62 far 0 99 0 - 9.0-13.8 HA GLU 81 + QD2 LEU 62 far 0 98 0 - 9.1-12.5 HA VAL 104 + QD2 LEU 62 far 0 59 0 - 9.1-13.7 HA2 GLY 110 + QD2 LEU 62 far 0 98 0 - 9.1-11.3 HA GLU 81 + QD2 LEU 362 far 0 98 0 - 9.5-13.9 QA GLY 128 + QD2 LEU 362 far 0 95 0 - 9.7-21.8 HD2 PRO 126 + QD2 LEU 362 far 0 99 0 - 9.8-22.6 Violated in 9 structures by 0.34 A. Peak 8217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 4.39 A): 0 out of 6 assignments used, quality = 0.00: H ALA 61 + QD2 LEU 62 far 17 95 18 - 2.3-6.0 H GLU 114 + QD2 LEU 362 far 9 62 15 - 2.5-9.2 H ALA 61 + QD2 LEU 362 far 7 95 8 - 3.7-7.9 H GLY 94 + QD2 LEU 62 far 0 67 0 - 4.6-8.7 H GLU 114 + QD2 LEU 62 far 0 62 0 - 4.7-7.9 H GLY 94 + QD2 LEU 362 far 0 67 0 - 5.1-7.6 Violated in 5 structures by 0.10 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): 3 out of 14 assignments used, quality = 0.98: 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 72 90 85 94 1.1-3.8 3127=33, 3125/8280=22, 3.0/354=22, 2.1/3109=20...(20) HG LEU 84 + QD2 LEU 87 OK 27 99 30 93 3.1-4.7 2.5/3114=42, 3.7/3124=29, ~3117=28, ~8272=25...(13) HG LEU 86 - QD2 LEU 387 far 15 85 18 - 2.5-7.2 HG LEU 84 - QD2 LEU 387 far 10 99 10 - 2.9-6.2 HG LEU 86 - QD2 LEU 87 far 2 85 3 - 2.7-6.5 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 4.6-10.6 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 5.0-8.6 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 5.3-11.3 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 5.4-9.4 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 6.0-9.0 HB3 GLU 41 - QD2 LEU 387 far 0 61 0 - 6.8-10.0 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 7.4-11.0 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 7.7-10.8 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 67 + QD2 LEU 387 far 0 96 0 - 4.8-8.6 HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 6.1-10.1 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 6.1-8.1 HG2 GLU 85 + QD2 LEU 387 far 0 66 0 - 6.4-8.7 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 6.7-10.4 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 7.3-11.3 Violated in 19 structures by 1.07 A. Peak 8226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.28: HA ARG 66 + QD2 LEU 387 OK 28 98 50 57 2.1-4.0 3.6/956=46, ~2427=6, ~2413=5, 3131/3.1=5...(6) HA ARG 66 - QD2 LEU 87 poor 11 98 23 49 3.7-5.2 8234/6.6=25, 2430/6.6=23, 3131/3.1=7, ~2427=4 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 5.2-8.3 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 7.1-9.5 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 7.6-10.2 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 8.0-10.3 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 8.1-10.4 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 8.4-10.6 Violated in 0 structures by 0.00 A. Peak 8230 from fc12no.peaks (1.58, 1.11, 24.39 ppm; 4.22 A increased from 3.75 A): 2 out of 8 assignments used, quality = 0.87: QG ARG 66 + QG2 VAL 88 OK 79 93 85 100 1.6-3.4 3.4/8234=76, 2411=63, 2.1/3145=61, 8198/2.1=52...(11) QG ARG 66 + QG2 VAL 388 OK 38 93 48 85 1.8-4.8 2411=31, 2.1/2425=26, 2.5/3150=26, ~3139=20...(11) QB ALA 63 - QG2 VAL 388 far 8 63 13 - 3.0-6.6 QB ALA 63 - QG2 VAL 88 far 0 63 0 - 4.5-7.3 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 7.1-9.5 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 7.6-11.4 Violated in 2 structures by 0.01 A. Peak 8231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.57 A increased from 3.36 A): 3 out of 10 assignments used, quality = 0.75: QB ARG 66 + QG2 VAL 88 OK 60 71 85 99 1.3-3.5 2.5/8234=73, 2425=41, 2.1/3144=36, 3.3/944=33...(14) HG3 PRO 112 + QG2 VAL 388 OK 22 93 25 96 2.0-7.5 1.8/3149=73, 3778=54, 3777/2.1=39, 3813/4.3=14...(8) QB ARG 66 + QG2 VAL 388 OK 22 71 48 65 1.5-4.2 2425=19, 2.1/2411=17, 3.2/3150=17, 2426/2.1=9...(11) HG3 PRO 112 - QG2 VAL 88 far 12 93 13 - 2.3-6.9 HG LEU 87 - QG2 VAL 388 far 10 65 15 - 3.3-5.8 HG LEU 87 - QG2 VAL 88 far 8 65 13 - 3.2-4.9 HG2 GLN 91 - QG2 VAL 388 far 7 100 8 - 2.6-8.9 HG2 GLN 91 - QG2 VAL 88 far 0 100 0 - 3.9-7.5 HG LEU 84 - QG2 VAL 88 far 0 89 0 - 4.9-7.3 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 6.2-9.6 Violated in 0 structures by 0.00 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: HG2 PRO 112 + QG2 VAL 388 OK 20 100 23 90 2.0-6.9 1.8/3778=58, ~3777=29, 3788=17, 3789/2.1=16...(11) HB3 CYS 69 - QG2 VAL 88 far 11 71 15 - 3.4-5.3 HG2 PRO 112 - QG2 VAL 88 far 10 100 10 - 3.3-5.6 HB3 CYS 69 - QG2 VAL 388 far 0 71 0 - 5.1-6.6 Violated in 11 structures by 0.94 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: HB2 PHE 92 + QG2 VAL 88 far 0 65 0 - 5.1-6.8 HA CYS 69 + QG2 VAL 88 far 0 95 0 - 5.1-7.8 HB2 PHE 92 + QG2 VAL 388 far 0 65 0 - 5.8-7.1 HA CYS 69 + QG2 VAL 388 far 0 95 0 - 6.1-9.0 Violated in 20 structures by 0.98 A. Peak 8234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 1 out of 14 assignments used, quality = 0.53: HA ARG 66 + QG2 VAL 88 OK 53 99 58 93 1.6-4.0 2429=49, 2430/2.1=37, 2.5/3145=31, 3.0/944=24...(12) HA LEU 62 - QG2 VAL 88 far 10 96 10 - 2.0-5.9 HA ARG 66 - QG2 VAL 388 far 0 99 0 - 3.3-6.2 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 3.4-10.0 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 3.9-8.6 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 3.9-7.0 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 4.7-7.2 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 6.5-11.4 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 6.7-10.1 HA3 GLY 94 - QG2 VAL 388 far 0 100 0 - 8.4-11.1 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 8.5-12.9 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 9.3-11.9 HA2 GLY 110 - QG2 VAL 388 far 0 68 0 - 9.3-13.7 HA2 GLY 110 - QG2 VAL 88 far 0 68 0 - 9.7-12.5 Violated in 10 structures by 0.27 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 - 2.5-6.7 HE ARG 44 + QG2 VAL 88 far 9 68 13 - 2.6-9.3 H LEU 65 + QG2 VAL 388 far 0 78 0 - 4.6-7.7 H CYS 69 + QG2 VAL 88 far 0 87 0 - 4.9-7.1 HE ARG 44 + QG2 VAL 388 far 0 68 0 - 5.6-11.2 H CYS 69 + QG2 VAL 388 far 0 87 0 - 6.9-8.5 H GLU 60 + QG2 VAL 88 far 0 63 0 - 8.2-11.5 H GLU 60 + QG2 VAL 388 far 0 63 0 - 9.4-11.1 Violated in 14 structures by 0.51 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 - 7.6-9.7 H TRP 72 + QG2 VAL 388 far 0 81 0 - 8.5-10.6 Violated in 20 structures by 5.12 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 0 81 0 - 4.1-7.0 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 6.0-8.0 Violated in 20 structures by 2.43 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 1.3-3.0 3319=100, 2.1/3949=90, 2.1/3952=68, 1754/2.1=63...(13) QD1 LEU 96 - QG1 VAL 419 poor 13 100 33 39 3.4-7.7 165/163=13, 182/174=12, 1754/2.1=11, 4.9/3972=6 Violated in 0 structures by 0.00 A. Peak 8239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.58 A increased from 4.08 A): 1 out of 4 assignments used, quality = 0.91: H LEU 118 + QG1 VAL 119 OK 91 99 93 100 3.1-4.8 531/3969=90, 8191/2.1=53, 3916/6.2=37, 6.3/3958=36...(12) H LEU 118 - QG1 VAL 419 far 0 99 0 - 5.0-12.0 H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.2-7.9 H GLU 114 - QG1 VAL 419 far 0 96 0 - 6.6-12.2 Violated in 2 structures by 0.01 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 419 poor 13 65 20 - 3.8-7.7 QE TYR 52 + QG1 VAL 119 far 0 65 0 - 4.7-7.0 Violated in 12 structures by 0.27 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): 0 out of 10 assignments used, quality = 0.00: HB3 LEU 96 + HD3 PRO 358 far 12 97 13 - 1.3-6.7 HB3 LEU 96 + HD3 PRO 58 far 2 97 3 - 4.1-10.0 QD1 LEU 93 + HD3 PRO 358 far 0 100 0 - 6.6-12.0 QD2 LEU 118 + HD3 PRO 358 far 0 90 0 - 6.7-12.3 QD1 LEU 118 + HD3 PRO 58 far 0 100 0 - 7.0-13.0 QD1 LEU 118 + HD3 PRO 358 far 0 100 0 - 7.1-11.7 QD1 LEU 93 + HD3 PRO 58 far 0 100 0 - 8.4-11.7 QD2 LEU 118 + HD3 PRO 58 far 0 90 0 - 8.8-13.0 QG1 VAL 88 + HD3 PRO 58 far 0 73 0 - 9.2-12.2 QG1 VAL 88 + HD3 PRO 358 far 0 73 0 - 9.7-12.1 Violated in 18 structures by 0.88 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 - 9.0-15.4 Violated in 20 structures by 8.98 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 - 8.1-14.9 Violated in 20 structures by 8.47 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 2.2-3.2 4.0=100 H ASP 120 - HB3 ASP 420 far 0 68 0 - 8.7-14.7 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 5 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 lone 8 99 43 19 1.9-5.3 1931/2938=17, 241/1902=2 QD1 LEU 89 - QB LEU 84 far 0 89 0 - 6.0-8.9 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 6.7-9.8 QD1 LEU 45 - QB LEU 84 far 0 95 0 - 9.1-13.8 Violated in 20 structures by 1.27 A. Peak 8249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.39: H ARG 70 + QB LEU 84 OK 39 89 50 87 2.5-4.2 ~2996=48, 990/2.3=34, 3.0/1195=24, 990/3117=17...(10) H LEU 73 - QB LEU 84 far 7 95 8 - 4.1-5.6 H ARG 70 - QB LEU 384 far 0 89 0 - 5.4-8.3 H LEU 73 - QB LEU 384 far 0 95 0 - 6.4-9.2 H GLU 41 - QB LEU 84 far 0 90 0 - 8.0-13.0 Violated in 20 structures by 1.30 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 - 6.9-15.0 QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 7.9-13.4 Violated in 20 structures by 4.79 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 - 5.6-14.4 QD1 LEU 96 + HG2 GLU 113 far 0 100 0 - 8.1-12.4 Violated in 20 structures by 3.71 A. Peak 8254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.24: QD PHE 92 + HB3 PRO 358 OK 24 94 30 87 3.3-5.2 ~157=35, ~156=25, 152=22, 3.8/170=22...(11) HE22 GLN 59 - HB3 PRO 58 poor 19 89 28 78 2.1-6.9 1.7/848=19, 866/3.0=17, ~846=16, 164/3.9=15...(12) HE22 GLN 59 - HB3 PRO 358 far 13 89 15 - 3.3-5.9 H LEU 96 - HB3 PRO 58 far 12 97 13 - 3.0-8.8 H LEU 96 - HB3 PRO 358 far 10 97 10 - 2.3-7.4 QD PHE 92 - HB3 PRO 58 far 5 94 5 - 3.2-6.5 HE22 GLN 107 - HB3 PRO 358 far 0 57 0 - 9.9-15.5 Violated in 20 structures by 2.87 A. Peak 8255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 2 out of 10 assignments used, quality = 0.87: HG2 PRO 58 + HB3 PRO 58 OK 79 79 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 39 79 50 98 0.7-4.2 2.3/124=21, 8261/1.8=21, 2.3/2143=18, 836/2176=17...(34) HB VAL 119 - HB3 PRO 358 far 3 57 5 - 3.6-8.4 HB VAL 119 - HB3 PRO 58 far 0 57 0 - 5.1-8.3 QG GLU 54 - HB3 PRO 58 far 0 72 0 - 6.3-11.4 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 7.1-12.6 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 8.3-13.6 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 8.6-13.4 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 9.6-14.1 HB2 LEU 89 - HB3 PRO 358 far 0 68 0 - 9.9-15.0 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 7 assignments used, quality = 0.00: HG2 GLN 101 + HB3 PRO 358 far 1 57 3 - 3.3-12.0 HG3 GLU 60 + HB3 PRO 358 far 0 96 0 - 5.4-11.2 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 5.8-12.7 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 5.8-11.4 HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 6.6-9.4 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 7.1-10.9 HB VAL 88 + HB3 PRO 358 far 0 75 0 - 9.1-14.0 Violated in 20 structures by 1.07 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 0 83 0 - 4.8-8.8 QD1 LEU 93 + HB3 PRO 58 far 0 83 0 - 6.1-9.3 QD1 LEU 118 + HB3 PRO 58 far 0 77 0 - 7.5-10.6 QD1 LEU 118 + HB3 PRO 358 far 0 77 0 - 7.8-11.0 HG LEU 65 + HB3 PRO 358 far 0 68 0 - 7.9-12.7 HG LEU 65 + HB3 PRO 58 far 0 68 0 - 8.2-10.9 Violated in 20 structures by 2.56 A. Peak 8260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.28: HZ PHE 92 + HB2 PRO 358 OK 28 60 48 98 1.5-7.2 168=60, 2.2/156=42, ~157=41, 116/2.3=37...(15) HE22 GLN 59 - HB2 PRO 58 far 17 99 18 - 2.6-8.2 HZ PHE 92 - HB2 PRO 58 poor 17 60 28 - 2.9-6.6 H LEU 96 - HB2 PRO 358 far 14 93 15 - 1.2-7.4 H LEU 96 - HB2 PRO 58 poor 14 93 30 49 1.7-8.8 2162/3.0=13, 1183=7, ~3345=6, 1188/3324=6...(13) HE22 GLN 59 - HB2 PRO 358 far 12 99 13 - 3.2-6.5 QD PHE 92 - HB2 PRO 358 far 10 100 10 - 1.8-6.5 QD PHE 92 - HB2 PRO 58 far 0 100 0 - 4.3-6.8 H PHE 50 - HB2 PRO 358 far 0 68 0 - 9.8-15.5 Violated in 15 structures by 1.89 A. Peak 8261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.81: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 41 68 60 99 0.9-5.7 8255/1.8=30, 2.3/124=25, 2.3/2144=22, 2.3/2155=21...(34) QG GLU 54 - HB2 PRO 58 far 0 60 0 - 4.8-12.7 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 6.1-12.0 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 9.2-14.1 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 9.2-14.9 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 0 assignments used, quality = 0.00: Peak 8272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 2 out of 19 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 1.4-3.5 2.5/3123=64, 3114/2.1=47, 3.1/3097=37, ~3128=33...(29) QB LEU 84 + QD1 LEU 387 OK 46 97 50 94 1.2-3.5 2998/3049=66, 3114/2.1=24, 2938/8186=22, 322=20...(17) HG2 ARG 70 - QD1 LEU 387 far 12 83 15 - 2.8-5.6 QE MET 83 - QD1 LEU 87 far 2 96 3 - 4.0-5.9 HB2 LEU 86 - QD1 LEU 87 far 0 99 0 - 4.1-5.6 HG2 ARG 70 - QD1 LEU 87 far 0 83 0 - 4.3-6.7 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 5.3-9.1 HB2 LEU 86 - QD1 LEU 387 far 0 99 0 - 5.6-8.2 QE MET 83 - QD1 LEU 387 far 0 96 0 - 5.9-8.3 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 6.1-10.4 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 6.2-10.4 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 6.3-9.6 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 8.0-10.8 HG2 ARG 78 - QD1 LEU 387 far 0 99 0 - 8.8-13.7 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 9.4-13.2 HB2 LEU 45 - QD1 LEU 387 far 0 97 0 - 9.6-12.7 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 9.6-12.6 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 13 assignments used, quality = 0.76: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.3-2.1 8279/3115=57, 2.5/3117=57, 3128/2.1=53, 3.0/3097=46...(23) HA LEU 84 + QD1 LEU 387 OK 21 69 43 73 2.5-5.5 2.5/3117=26, 3124/2.1=18, ~3114=16, 2941/8186=15...(12) HA ARG 66 - QD1 LEU 387 far 12 94 13 - 3.8-5.3 HA ARG 66 - QD1 LEU 87 far 9 94 10 - 2.9-7.0 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 5.0-9.1 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 5.3-8.9 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 5.8-9.7 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 7.5-10.9 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 8.2-10.9 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 8.5-11.1 HA LEU 45 - QD1 LEU 387 far 0 69 0 - 8.8-11.8 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 8.9-10.2 HA GLU 113 - QD1 LEU 387 far 0 96 0 - 9.3-14.4 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: HD1 TRP 72 + QD1 LEU 87 far 0 74 0 - 5.1-7.2 HZ PHE 47 + QD1 LEU 87 far 0 66 0 - 5.3-8.2 HZ PHE 47 + QD1 LEU 387 far 0 66 0 - 6.9-8.7 HD1 TRP 72 + QD1 LEU 387 far 0 74 0 - 7.1-9.8 Violated in 20 structures by 1.00 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 2 100 3 - 3.9-6.5 Violated in 20 structures by 1.38 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 2 100 3 - 3.8-5.9 Violated in 19 structures by 1.04 A. Peak 8277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 33 93 43 84 1.9-3.2 754/1928=47, 1931/2.1=33, 236/4.1=17, 1901/3.1=16...(9) HG LEU 73 - QD1 LEU 373 far 12 97 13 - 2.2-5.9 QD1 LEU 45 - QD1 LEU 73 far 0 53 0 - 7.5-10.7 QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 8.4-10.8 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 8.8-11.1 QD1 LEU 45 - QD1 LEU 373 far 0 53 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 8279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.62: HA LEU 84 + QD1 LEU 73 OK 62 66 95 100 1.9-3.9 4.0/2997=45, 2940=40, 2.5/2939=40, 8273/3115=38...(32) HA LEU 84 - QD1 LEU 373 far 11 66 18 - 3.0-5.1 HA LYS 80 - QD1 LEU 373 far 10 97 10 - 3.8-6.1 HA LYS 80 - QD1 LEU 73 far 7 97 8 - 3.3-6.4 HA ARG 66 - QD1 LEU 373 far 0 91 0 - 5.9-8.4 HA ARG 66 - QD1 LEU 73 far 0 91 0 - 6.2-9.1 HA LEU 45 - QD1 LEU 73 far 0 66 0 - 8.4-12.2 HA LEU 45 - QD1 LEU 373 far 0 66 0 - 9.2-14.4 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 = 0.97: QD2 LEU 62 + QD1 LEU 65 OK 89 99 90 100 1.5-5.0 2261=52, 8215/8289=43, 2374/2.1=39, 3.9/2368=34...(37) QD2 LEU 62 + QD1 LEU 365 OK 69 99 70 99 1.3-3.9 2374/2.1=40, 2261=38, 3.9/2368=18, 8209/1598=17...(40) HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 6.6-9.3 HB3 ARG 44 - QD1 LEU 365 far 0 92 0 - 7.1-11.9 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 8.4-11.5 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 8283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 1 out of 9 assignments used, quality = 0.20: QG ARG 66 + QD1 LEU 365 OK 20 99 25 81 2.3-7.2 ~8296=24, 942/946=16, 8295/2.1=16, 2413=14...(17) QB ALA 95 - QD1 LEU 365 poor 16 63 25 - 2.8-5.6 QB ALA 95 - QD1 LEU 65 poor 13 63 20 - 1.6-5.4 QG ARG 66 - QD1 LEU 65 far 7 99 8 - 2.5-5.9 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 8.5-10.6 QB ALA 43 - QD1 LEU 365 far 0 71 0 - 8.5-11.9 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 9.5-13.2 Violated in 12 structures by 0.45 A. Peak 8285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.76: HB3 PHE 92 + QD1 LEU 65 OK 55 71 83 95 1.7-5.1 3.0/8288=40, 3233=32, 4.0/2401=32, 2.4/2395=29...(15) HB3 PHE 92 + QD1 LEU 365 OK 46 71 68 97 1.2-6.3 2.4/2395=50, ~2402=42, 3.0/2394=36, 3233=28...(19) HD3 ARG 66 - QD1 LEU 365 far 14 96 15 - 3.2-7.7 HD3 ARG 66 - QD1 LEU 65 far 12 96 13 - 3.6-6.6 HB3 PHE 47 - QD1 LEU 65 far 0 98 0 - 6.0-7.7 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 6.6-9.3 Violated in 2 structures by 0.11 A. Peak 8286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.94 A increased from 4.16 A): 4 out of 6 assignments used, quality = 0.97: HB2 PHE 92 + QD1 LEU 65 OK 82 97 85 99 2.9-5.2 1.8/8285=52, 3.0/8288=50, 4.0/2401=44, 2.4/2395=35...(18) HB2 PHE 92 + QD1 LEU 365 OK 58 97 60 100 1.8-6.6 2.4/2395=60, ~2402=60, 3.0/2394=44, 1.8/8285=43...(23) HD2 ARG 66 + QD1 LEU 65 OK 43 76 65 87 3.5-5.3 2.5/2413=28, 2441/4.9=27, 3.2/2427=23, 6.0/957=20...(15) HD2 ARG 66 + QD1 LEU 365 OK 22 76 30 97 3.1-7.5 2.5/8283=86, ~8296=26, ~8295=21, 6.0/957=14...(17) HA CYS 69 - QD1 LEU 65 far 0 100 0 - 6.3-9.6 HA CYS 69 - QD1 LEU 365 far 0 100 0 - 7.6-10.3 Violated in 0 structures by 0.00 A. Peak 8287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.11 A increased from 3.47 A): 2 out of 9 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.6-3.9 4.0=100 HA LEU 89 + QD1 LEU 65 OK 30 97 38 82 2.9-7.9 3.0/1132=41, 3.6/1147=35, 3168/8286=10, 3177/2361=9...(12) HA LEU 89 - QD1 LEU 365 poor 18 97 33 57 1.6-8.3 3.0/1132=22, 3177/2261=9, 3192/2395=8, 365=8...(10) HA LEU 65 - QD1 LEU 365 far 10 99 10 - 3.4-6.4 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 7.1-9.7 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.5-9.9 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 8.4-12.0 HA GLN 82 - QD1 LEU 65 far 0 63 0 - 9.6-16.1 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 8288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 2 out of 8 assignments used, quality = 0.47: HA PHE 92 + QD1 LEU 65 OK 31 89 38 92 1.5-4.3 3230=38, 3.0/2401=29, 3.0/8285=24, 3.7/2395=16...(18) HA PHE 92 + QD1 LEU 365 OK 24 89 30 89 2.3-5.2 3230=35, 3.7/2395=27, 3.0/8285=20, 3.0/2401=15...(22) HA GLU 90 - QD1 LEU 365 far 6 63 10 - 3.4-9.2 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 4.8-9.2 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.2-10.8 HA ARG 46 - QD1 LEU 365 far 0 60 0 - 8.7-12.9 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 9.1-12.9 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 9.1-11.6 Violated in 6 structures by 0.09 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 0 assignments used, quality = 0.00: Peak 8292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 1 out of 12 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 1.9-3.2 3.1=100 QG2 ILE 100 - QD1 LEU 96 far 14 95 15 - 2.8-5.8 HB3 LEU 96 - QD1 LEU 396 far 10 99 10 - 3.8-7.2 QD1 LEU 93 - QD1 LEU 96 far 10 78 13 - 3.2-6.2 QD1 LEU 118 - QD1 LEU 96 far 4 85 5 - 4.0-6.6 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 4.6-8.1 QD1 LEU 118 - QD1 LEU 396 far 0 85 0 - 5.1-11.5 QD2 LEU 118 - QD1 LEU 396 far 0 100 0 - 5.1-12.3 QD1 LEU 93 - QD1 LEU 396 far 0 78 0 - 5.1-7.4 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 5.7-9.8 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 6.8-9.9 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 7.0-9.7 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 7 assignments used, quality = 0.00: QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 6.2-11.6 QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 6.5-10.0 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 7.1-10.6 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 7.3-11.2 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 8.0-11.3 QD1 ILE 100 + QD2 LEU 365 far 0 97 0 - 8.9-11.4 Violated in 20 structures by 3.43 A. Peak 8295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.88 A): 2 out of 13 assignments used, quality = 0.47: QB ALA 95 + QD2 LEU 365 OK 31 99 33 97 2.5-5.0 8165/281=62, 1711=57, 8164/272=46, 2008/2011=32...(12) QG ARG 66 + QD2 LEU 365 OK 24 91 30 86 1.6-6.0 8283/2.1=38, 2.1/8296=36, 307/303=20, 4.3/947=11...(18) QB ALA 95 - QD2 LEU 65 poor 14 99 25 57 1.8-4.8 1711=28, 3232/3229=12, 1714/2014=12, 1728/1171=9...(7) QG ARG 48 - QD2 LEU 65 far 2 95 3 - 3.9-7.2 QG ARG 66 - QD2 LEU 65 far 0 91 0 - 4.4-6.4 QG ARG 48 - QD2 LEU 365 far 0 95 0 - 4.7-7.8 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 7.0-11.1 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 7.6-11.0 QB ALA 43 - QD2 LEU 365 far 0 100 0 - 8.2-11.0 HG2 LYS 80 - QD2 LEU 65 far 0 90 0 - 8.7-16.6 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 9.6-13.5 HG LEU 45 - QD2 LEU 365 far 0 98 0 - 9.6-13.5 Violated in 8 structures by 0.16 A. Peak 8296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.53 A): 1 out of 11 assignments used, quality = 0.21: HG2 GLN 91 + QD2 LEU 365 OK 21 100 35 60 1.2-5.3 2.5/3217=13, 1.8/3216=11, 3214=11, 5.2/1153=11...(10) QB ARG 66 - QD2 LEU 365 poor 18 67 35 76 1.5-5.6 ~8283=33, 2.1/8295=20, 3.3/947=10, ~2413=7...(16) HG2 GLN 91 - QD2 LEU 65 far 15 100 15 - 1.5-5.2 QB ARG 66 - QD2 LEU 65 far 0 67 0 - 4.4-6.0 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 6.3-10.4 HG3 PRO 112 - QD2 LEU 365 far 0 94 0 - 6.7-8.9 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 6.9-11.0 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 7.4-13.1 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 7.4-10.5 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 7.7-12.0 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 8.6-13.4 Violated in 20 structures by 3.17 A. Peak 8297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.22 A): 0 out of 0 assignments used, quality = 0.00: Peak 8298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 3.79 A): 2 out of 8 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.5-3.7 168=100, 3.0/2408=36, 2386/2404=34, 3.6/947=26...(16) HA LEU 65 + QD2 LEU 365 OK 28 100 33 86 3.3-6.5 3.0/2408=16, 3.0/180=15, 3.7/786=15, 3.0/174=15...(21) HA LEU 89 - QD2 LEU 365 far 2 82 3 - 3.7-9.3 HA LEU 89 - QD2 LEU 65 far 0 82 0 - 4.0-7.8 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 6.9-10.5 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 8.3-11.1 HA ALA 115 - QD2 LEU 365 far 0 80 0 - 9.6-13.1 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.7-12.8 Violated in 0 structures by 0.00 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 - 4.9-9.4 H LEU 96 + QD2 LEU 365 far 0 62 0 - 5.1-9.2 Violated in 20 structures by 3.30 A. Peak 8301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.57 A increased from 3.17 A): 2 out of 4 assignments used, quality = 0.89: QB ALA 116 + QD1 LEU 62 OK 80 100 88 92 1.6-3.7 1619=59, 3842/3837=17, 2.9/978=14, 1294/1299=13...(18) QB ALA 116 + QD1 LEU 362 OK 46 100 50 92 1.3-5.2 1619=34, ~977=23, 5.3/8310=23, 8135/842=17...(20) HG3 GLN 91 - QD1 LEU 362 far 0 63 0 - 4.0-9.2 HG3 GLN 91 - QD1 LEU 62 far 0 63 0 - 5.9-10.2 Violated in 3 structures by 0.04 A. Peak 8302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 11 assignments used, quality = 0.00: HG2 GLN 91 + QD1 LEU 362 far 2 85 3 - 3.6-8.3 HG LEU 96 + QD1 LEU 62 far 0 89 0 - 4.0-10.9 HG LEU 96 + QD1 LEU 362 far 0 89 0 - 4.5-10.1 HB3 PRO 109 + QD1 LEU 362 far 0 60 0 - 4.7-11.0 QB ARG 66 + QD1 LEU 62 far 0 100 0 - 4.8-8.4 HG2 GLN 91 + QD1 LEU 62 far 0 85 0 - 5.3-9.8 QB ARG 66 + QD1 LEU 362 far 0 100 0 - 5.4-9.2 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 5.8-9.1 HG2 ARG 103 + QD1 LEU 362 far 0 73 0 - 8.5-16.3 HB2 LEU 122 + QD1 LEU 362 far 0 98 0 - 9.1-17.0 HG2 ARG 103 + QD1 LEU 62 far 0 73 0 - 9.3-16.3 Violated in 20 structures by 1.01 A. Peak 8303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 4.20 A increased from 3.54 A): 4 out of 24 assignments used, quality = 0.99: HB2 PRO 112 + QD1 LEU 62 OK 85 100 85 100 1.5-3.9 3752/2.1=47, 3792=46, 2.3/3748=35, 1.8/3791=33...(24) QB GLN 59 + QD1 LEU 62 OK 82 95 88 99 1.7-4.2 2.5/2196=35, ~8211=29, 3.2/842=27, 881/4.4=26...(27) HB2 PRO 112 + QD1 LEU 362 OK 65 100 65 100 2.0-5.2 8265=97, 8264/2.1=77, 1.8/8267=72, ~8266=52...(26) QB GLN 59 + QD1 LEU 362 OK 46 95 50 98 1.3-6.9 ~8214=50, 1620/1619=37, ~8218=35, 2.5/2196=25...(25) QB GLU 114 - QD1 LEU 362 poor 20 89 23 - 3.4-9.6 HB3 PRO 58 - QD1 LEU 62 poor 17 78 28 80 3.1-6.5 170/8306=28, 3.9/842=24, 4.9/2196=21, 8257/1619=19...(12) HB3 PRO 58 - QD1 LEU 362 far 4 78 5 - 3.7-7.4 HG2 PRO 109 - QD1 LEU 362 far 2 98 3 - 4.2-10.9 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 4.7-7.9 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 4.8-11.0 HB2 GLU 60 - QD1 LEU 362 far 0 60 0 - 5.1-9.6 HB2 GLU 60 - QD1 LEU 62 far 0 60 0 - 6.4-8.3 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 6.6-10.4 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.8-10.1 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.9-11.0 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 7.0-10.2 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.5-10.5 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.0-12.5 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 8.1-13.3 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 8.3-10.3 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 8.7-13.9 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 9.2-12.8 QG PRO 126 - QD1 LEU 62 far 0 60 0 - 9.3-21.1 QG PRO 126 - QD1 LEU 362 far 0 60 0 - 9.7-20.8 Violated in 0 structures by 0.00 A. Peak 8304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.01 A increased from 3.38 A): 4 out of 18 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 62 OK 89 93 95 100 2.8-4.1 3.9=100 HA GLU 113 + QD1 LEU 62 OK 44 100 45 97 1.7-4.7 491/3835=39, 567/1288=37, 3837=34, 3842/8301=32...(17) HA LEU 62 + QD1 LEU 362 OK 41 93 45 98 1.1-4.7 8202/2270=33, 146=27, 779/2.1=26, 3.0/151=20...(27) HA GLU 113 + QD1 LEU 362 OK 39 100 40 98 1.9-6.6 8156/2.1=67, 4.9/8265=35, 4.9/8267=34, 3837=19...(19) HD3 PRO 112 - QD1 LEU 362 far 2 97 3 - 4.1-7.7 HD3 PRO 112 - QD1 LEU 62 far 0 97 0 - 4.7-7.0 HA3 GLY 94 - QD1 LEU 362 far 0 99 0 - 4.8-10.0 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.5-9.0 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.6-8.2 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 5.8-9.8 HA VAL 104 - QD1 LEU 362 far 0 100 0 - 6.1-13.9 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 6.3-12.2 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 6.3-11.3 HA ARG 66 - QD1 LEU 62 far 0 100 0 - 6.5-9.8 HA2 GLY 110 - QD1 LEU 362 far 0 73 0 - 7.2-12.3 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 7.5-12.1 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 7.7-11.8 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.4-11.4 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 2 92 3 - 3.8-9.5 HB3 SER 111 + QD1 LEU 362 far 0 60 0 - 5.5-10.9 HB3 SER 111 + QD1 LEU 62 far 0 60 0 - 6.3-8.9 HA GLU 90 + QD1 LEU 62 far 0 92 0 - 7.4-10.6 HA ILE 100 + QD1 LEU 362 far 0 96 0 - 9.9-15.4 Violated in 20 structures by 2.62 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): 0 out of 6 assignments used, quality = 0.00: H GLN 59 + QD1 LEU 62 poor 19 83 23 - 3.1-5.5 H GLN 59 + QD1 LEU 362 far 10 83 13 - 3.2-6.9 H GLU 53 + QD1 LEU 362 far 0 78 0 - 6.4-12.5 H GLN 101 + QD1 LEU 62 far 0 65 0 - 8.0-13.3 H GLU 53 + QD1 LEU 62 far 0 78 0 - 8.3-11.9 H GLN 101 + QD1 LEU 362 far 0 65 0 - 8.4-13.8 Violated in 14 structures by 0.27 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): 1 out of 9 assignments used, quality = 0.42: H ALA 115 + QD1 LEU 362 OK 42 100 43 99 2.1-9.4 1288=76, ~1678=40, ~1678=39, 567/3837=27...(17) H ALA 115 - QD1 LEU 62 far 5 100 5 - 3.6-7.5 H VAL 104 - QD1 LEU 362 far 0 93 0 - 6.9-14.1 H GLY 121 - QD1 LEU 362 far 0 93 0 - 7.6-14.1 H GLY 121 - QD1 LEU 62 far 0 93 0 - 7.7-12.7 H ARG 70 - QD1 LEU 362 far 0 97 0 - 8.5-12.5 H VAL 104 - QD1 LEU 62 far 0 93 0 - 8.6-12.7 H GLY 128 - QD1 LEU 362 far 0 96 0 - 9.2-23.7 H GLY 128 - QD1 LEU 62 far 0 96 0 - 9.9-22.0 Violated in 7 structures by 1.58 A. Peak 8311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.97 A increased from 4.42 A): 2 out of 7 assignments used, quality = 0.92: H ALA 63 + QD1 LEU 62 OK 87 100 88 100 3.8-5.2 5.1=91, 899/3.1=83, 901/3.1=77, 176/4.4=74...(16) H ALA 63 + QD1 LEU 362 OK 39 100 43 93 2.9-6.9 905=30, 3.6/146=24, 899/151=23, 176/889=23...(14) H GLU 90 - QD1 LEU 362 far 4 76 5 - 2.8-8.0 H GLU 90 - QD1 LEU 62 far 0 76 0 - 5.8-8.9 H HIS 51 - QD1 LEU 362 far 0 100 0 - 7.0-11.5 H HIS 51 - QD1 LEU 62 far 0 100 0 - 8.0-11.2 H THR 56 - QD1 LEU 362 far 0 99 0 - 9.1-13.5 Violated in 3 structures by 0.03 A. Peak 8313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 2 out of 13 assignments used, quality = 0.92: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 QE MET 83 + QD1 LEU 84 OK 20 60 40 83 1.5-3.3 1636=57, 3.3/3002=21, 1635/2997=13, 4.2/2962=13...(10) HB3 ARG 74 - QD1 LEU 84 far 17 100 18 - 1.5-3.2 HG LEU 87 - QD1 LEU 84 far 5 99 5 - 2.2-4.9 HG LEU 84 - QD1 LEU 384 far 0 90 0 - 3.0-7.1 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 3.3-5.9 QE MET 83 - QD1 LEU 384 far 0 60 0 - 4.1-6.0 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 4.1-7.1 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.6-7.7 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 6.0-8.8 HB3 GLU 41 - QD1 LEU 84 far 0 99 0 - 8.3-11.1 HG3 PRO 112 - QD1 LEU 384 far 0 85 0 - 8.8-13.0 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 9.4-13.0 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 384 far 0 93 0 - 8.6-12.1 HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 9.4-11.6 Violated in 20 structures by 5.51 A. Peak 8315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.09 A): 0 out of 8 assignments used, quality = 0.00: QD ARG 74 + QD1 LEU 84 poor 20 89 23 - 1.9-4.1 HD3 PRO 75 + QD1 LEU 84 far 13 100 13 - 1.8-4.2 HD3 ARG 70 + QD1 LEU 84 far 2 93 3 - 3.2-6.1 QD ARG 74 + QD1 LEU 384 far 0 89 0 - 3.9-9.1 HD3 PRO 75 + QD1 LEU 384 far 0 100 0 - 4.9-8.7 HD3 ARG 70 + QD1 LEU 384 far 0 93 0 - 5.2-8.8 HD2 ARG 44 + QD1 LEU 84 far 0 100 0 - 6.4-10.1 HD2 ARG 44 + QD1 LEU 384 far 0 100 0 - 7.8-9.9 Violated in 11 structures by 0.28 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 84 far 0 100 0 - 3.5-5.7 HA MET 83 + QD1 LEU 384 far 0 100 0 - 3.9-6.5 Violated in 20 structures by 1.51 A. Peak 8317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 8318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 5.3-7.1 HA GLN 82 + QD1 LEU 384 far 0 100 0 - 7.4-9.7 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 9.2-11.7 QD PRO 38 + QD1 LEU 84 far 0 83 0 - 9.3-13.4 HA GLN 91 + QD1 LEU 384 far 0 78 0 - 9.7-13.6 Violated in 20 structures by 2.90 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 - 7.5-9.9 QD PHE 47 + QD1 LEU 384 far 0 87 0 - 9.4-11.1 Violated in 20 structures by 5.29 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 3 60 5 - 4.4-5.9 H LEU 87 + QD1 LEU 384 far 0 60 0 - 4.6-7.0 Violated in 20 structures by 0.76 A. Peak 8321 from fc12no.peaks (7.96, 0.74, 25.37 ppm; 3.42 A): 0 out of 5 assignments used, quality = 0.00: H LEU 73 - QD1 LEU 84 poor 19 60 40 78 2.7-4.1 4.6/3026=27, 4.7/2997=24, 4.7/3067=22, 319/2996=18...(10) H ARG 70 - QD1 LEU 84 far 5 100 5 - 2.5-5.1 H LEU 73 - QD1 LEU 384 far 0 60 0 - 5.9-7.0 H ARG 70 - QD1 LEU 384 far 0 100 0 - 5.9-7.6 H GLU 41 - QD1 LEU 84 far 0 100 0 - 7.2-10.9 Violated in 20 structures by 1.09 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 0 81 0 - 4.1-5.6 H GLN 71 + QD1 LEU 384 far 0 81 0 - 5.8-9.5 Violated in 20 structures by 2.45 A. Peak 8323 from fc12no.peaks (8.60, 0.74, 25.37 ppm; 4.05 A): 0 out of 4 assignments used, quality = 0.00: H CYS 69 + QD1 LEU 84 far 0 95 0 - 5.1-8.2 H CYS 69 + QD1 LEU 384 far 0 95 0 - 7.5-10.5 H LEU 65 + QD1 LEU 84 far 0 65 0 - 9.0-11.8 H LEU 65 + QD1 LEU 384 far 0 65 0 - 9.9-11.9 Violated in 20 structures by 2.95 A. Peak 8324 from fc12no.peaks (3.92, 1.25, 18.25 ppm; 3.49 A): 1 out of 12 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 18 100 18 - 1.7-7.0 HA ALA 115 - QB ALA 416 far 7 96 8 - 3.0-10.8 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.9-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.1-8.8 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.3-8.1 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.0-11.9 QA GLY 106 - QB ALA 416 far 0 65 0 - 7.0-15.9 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 8.5-15.9 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.6-12.0 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 9.4-14.1 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.739 Average number of used assignments : 1.150 Average rank of reference assignment: 1.014 Peaks with increased upper limit : 1183 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.65 A Atom Residue Shift Peaks Used Expect H GLY 128 7.940 30 0 2 QA GLY 128 3.838 42 0 2 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 6 HB2 PRO 338 2.267 0 0 6 HB3 PRO 338 2.079 2 0 6 QG PRO 338 2.045 2 0 5 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 9 HA2 GLY 339 4.062 0 0 6 HA3 GLY 339 4.211 0 0 6 HA PRO 340 4.693 3 0 7 QB PRO 340 2.736 5 0 8 HG2 PRO 340 2.267 5 0 7 HG3 PRO 340 2.110 4 0 7 HD2 PRO 340 3.845 2 0 8 HD3 PRO 340 3.697 2 0 8 H GLU 341 7.963 9 0 12 HA GLU 341 4.466 3 0 9 HB2 GLU 341 2.051 3 0 7 HB3 GLU 341 1.796 6 0 7 HG2 GLU 341 2.316 0 0 7 HG3 GLU 341 2.194 2 0 7 H ALA 342 7.875 2 0 9 HA ALA 342 4.059 5 0 8 QB ALA 342 1.443 7 0 12 H ALA 343 7.858 6 0 6 HA ALA 343 4.047 9 0 9 QB ALA 343 1.609 14 0 12 H ARG 344 8.426 24 0 12 HA ARG 344 2.733 14 0 15 HB2 ARG 344 1.502 5 0 11 HB3 ARG 344 0.295 7 0 11 HG2 ARG 344 0.604 4 0 16 HG3 ARG 344 -0.750 7 1 16 HD2 ARG 344 3.183 9 0 9 HD3 ARG 344 2.608 11 1 9 HE ARG 344 8.632 9 0 9 H LEU 345 8.111 12 0 10 HA LEU 345 3.763 16 0 8 HB2 LEU 345 1.756 10 0 9 HB3 LEU 345 1.390 7 0 9 HG LEU 345 1.615 7 0 7 QD1 LEU 345 0.818 13 0 8 QD2 LEU 345 0.728 16 0 8 H ARG 346 7.543 13 0 10 HA ARG 346 3.980 13 0 8 QB ARG 346 1.924 7 0 8 QG ARG 346 1.647 2 0 4 QD ARG 346 3.254 4 0 11 H PHE 347 7.650 11 0 11 HA PHE 347 4.429 5 0 7 HB2 PHE 347 3.273 5 0 12 HB3 PHE 347 3.035 12 0 12 QD PHE 347 7.244 18 0 27 H ARG 348 8.370 12 0 9 HA ARG 348 3.834 10 0 11 QB ARG 348 1.783 5 0 10 QG ARG 348 1.618 6 0 7 QD ARG 348 2.841 8 0 6 HE ARG 348 9.927 6 0 6 H CYS 349 8.028 11 0 8 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 14 1 6 HA PHE 350 4.141 13 0 5 HB2 PHE 350 3.259 10 1 12 HB3 PHE 350 2.614 11 1 12 QD PHE 350 7.023 17 2 9 H HIS 351 7.725 10 1 8 HA HIS 351 4.724 2 0 7 HB3 HIS 351 2.874 11 0 5 HD2 HIS 351 7.036 4 0 3 HE1 HIS 351 8.158 8 0 3 H TYR 352 8.296 12 2 9 HA TYR 352 4.101 20 0 4 H GLU 353 8.449 8 0 7 HA GLU 353 4.233 12 0 6 HB2 GLU 353 1.973 9 0 11 HB3 GLU 353 1.791 12 0 11 QG GLU 353 2.152 16 1 8 H GLU 354 8.438 15 0 7 HA GLU 354 3.831 8 0 5 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 12 0 4 H ALA 355 8.401 9 0 8 HA ALA 355 4.279 8 0 3 QB ALA 355 1.433 9 0 5 H THR 356 7.716 8 0 10 HA THR 356 4.253 11 0 4 HB THR 356 4.290 10 0 7 QG2 THR 356 1.283 16 1 14 H GLY 357 7.616 14 0 7 HA2 GLY 357 4.208 3 1 6 HA3 GLY 357 4.423 3 0 6 QB GLN 359 2.109 7 3 16 H GLU 360 8.578 11 0 10 HA GLU 360 4.223 20 0 9 HB2 GLU 360 2.125 22 0 9 HB3 GLU 360 2.004 10 0 9 HG2 GLU 360 2.406 7 0 7 HG3 GLU 360 2.354 11 0 7 H ALA 361 7.789 12 2 11 HA ALA 361 4.316 19 0 11 HA ALA 363 4.101 4 0 3 QB ALA 363 1.549 12 0 6 H GLN 364 8.129 9 0 10 HA GLN 364 4.120 13 0 9 HB2 GLN 364 2.283 9 0 8 HB3 GLN 364 2.140 27 0 8 HG2 GLN 364 2.726 12 0 9 HG3 GLN 364 2.482 11 0 9 HE21 GLN 364 7.652 13 0 6 HE22 GLN 364 6.870 13 0 6 HA LEU 365 3.917 10 1 12 HB2 LEU 365 1.946 11 4 17 HB3 LEU 365 1.349 11 4 17 H GLU 367 7.387 14 2 9 HA GLU 367 4.212 19 0 5 QB GLU 367 2.121 23 0 8 HG2 GLU 367 2.374 13 0 10 HG3 GLU 367 2.254 11 1 10 H LEU 368 8.514 23 0 14 HA LEU 368 4.067 9 0 13 HB2 LEU 368 2.162 9 1 13 HB3 LEU 368 1.515 9 1 13 HG LEU 368 2.039 10 1 10 QD1 LEU 368 1.047 18 0 20 QD2 LEU 368 0.967 15 1 20 H CYS 369 8.588 7 0 14 HA CYS 369 3.116 11 0 8 HB2 CYS 369 2.601 11 0 17 HB3 CYS 369 2.508 12 0 17 H ARG 370 7.962 9 0 13 HA ARG 370 3.616 7 0 18 QB ARG 370 1.978 13 1 16 HG3 ARG 370 1.528 10 1 8 HD2 ARG 370 3.228 11 1 12 HD3 ARG 370 3.164 11 1 12 H GLN 371 8.308 15 0 12 HA GLN 371 3.978 10 0 10 QB GLN 371 2.140 10 0 11 HG2 GLN 371 2.706 8 0 9 HG3 GLN 371 2.449 10 0 9 HE21 GLN 371 7.863 7 0 10 HE22 GLN 371 6.725 7 0 10 H TRP 372 7.345 23 1 11 HA TRP 372 4.888 2 0 6 HB2 TRP 372 3.321 9 0 9 HB3 TRP 372 2.763 10 0 9 HD1 TRP 372 7.177 15 0 10 HE3 TRP 372 7.113 12 1 12 HE1 TRP 372 10.324 15 0 12 HZ3 TRP 372 7.099 8 1 18 HZ2 TRP 372 7.364 18 1 13 HH2 TRP 372 7.397 12 1 17 H LEU 373 7.992 13 0 12 HA LEU 373 3.235 10 1 12 HB2 LEU 373 1.257 10 2 20 HB3 LEU 373 0.972 34 0 20 HG LEU 373 0.790 10 2 16 QD2 LEU 373 -0.640 20 8 35 H ARG 374 8.350 16 0 18 HA ARG 374 4.132 4 0 10 HB2 ARG 374 1.921 15 0 15 HB3 ARG 374 1.798 7 0 15 QG ARG 374 1.586 10 0 16 QD ARG 374 3.195 7 0 16 HA PRO 375 4.349 11 0 3 QB PRO 375 2.088 5 0 5 QG PRO 375 1.986 10 0 8 HD2 PRO 375 3.999 10 0 11 HD3 PRO 375 3.178 13 0 11 H GLU 376 9.829 15 0 13 HA GLU 376 4.193 5 0 5 QB GLU 376 1.990 5 0 9 HG2 GLU 376 2.387 4 0 6 HG3 GLU 376 2.284 7 0 6 H VAL 377 7.781 11 0 8 HA VAL 377 4.425 5 0 5 HB VAL 377 2.191 8 0 6 QG1 VAL 377 0.901 27 0 27 QG2 VAL 377 0.884 16 0 27 H ARG 378 8.027 13 0 10 HA ARG 378 4.631 4 0 7 HB2 ARG 378 1.703 6 0 11 HB3 ARG 378 1.528 5 0 11 HG2 ARG 378 1.769 6 0 6 HG3 ARG 378 1.479 5 0 6 HD2 ARG 378 3.063 20 0 5 HD3 ARG 378 2.772 8 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 7 HB3 SER 379 3.996 4 0 7 H LYS 380 9.093 10 0 12 HA LYS 380 3.790 12 0 14 HB2 LYS 380 1.873 10 0 11 HB3 LYS 380 1.498 8 0 11 HG2 LYS 380 1.622 3 0 7 HG3 LYS 380 1.168 6 0 7 QD LYS 380 1.742 9 0 9 HE2 LYS 380 3.081 8 0 11 HE3 LYS 380 2.984 10 0 11 H GLU 381 8.707 15 0 11 HA GLU 381 3.833 8 0 9 HB2 GLU 381 2.013 16 0 6 HB3 GLU 381 1.939 16 0 6 HG2 GLU 381 2.417 8 0 6 HG3 GLU 381 2.220 4 0 6 H GLN 382 7.849 13 0 12 HA GLN 382 3.952 15 0 7 QB GLN 382 1.998 3 0 6 QG GLN 382 2.445 8 0 3 H MET 383 8.241 17 0 12 HA MET 383 3.662 10 0 9 HB2 MET 383 2.220 11 1 11 HB3 MET 383 1.664 11 0 11 HG2 MET 383 2.595 12 1 14 HG3 MET 383 2.149 10 2 14 QE MET 383 1.774 25 0 25 H LEU 384 8.048 8 2 14 HA LEU 384 3.763 11 3 14 HG LEU 384 1.819 5 1 8 QD1 LEU 384 0.738 26 2 35 H GLU 385 7.872 16 1 13 HA GLU 385 4.073 6 0 8 QB GLU 385 2.122 6 0 8 HG2 GLU 385 2.390 9 0 8 HG3 GLU 385 2.259 5 0 8 H LEU 386 7.190 20 1 14 HA LEU 386 4.190 15 0 6 HB2 LEU 386 1.765 8 0 7 HB3 LEU 386 1.338 9 0 7 HG LEU 386 1.806 12 0 8 QD1 LEU 386 0.667 15 1 24 QD2 LEU 386 0.888 16 1 24 H LEU 387 7.569 15 1 14 HA LEU 387 4.495 5 3 17 HB2 LEU 387 2.327 10 2 19 HB3 LEU 387 1.690 5 1 19 QD1 LEU 387 0.738 17 8 43 HB VAL 388 2.323 9 0 13 QG1 VAL 388 0.905 33 11 39 QG2 VAL 388 1.112 22 7 39 H LEU 389 8.509 22 1 13 HA LEU 389 3.935 15 3 19 HB2 LEU 389 2.266 8 3 17 HB3 LEU 389 1.333 8 0 17 QD1 LEU 389 0.814 16 0 17 QD2 LEU 389 0.736 16 1 17 H GLU 390 7.747 17 3 12 HA GLU 390 4.037 3 0 6 QB GLU 390 2.471 6 2 14 QG GLU 390 2.139 2 0 6 H GLN 391 7.918 13 4 14 QB GLN 391 1.685 4 3 17 HE21 GLN 391 6.673 7 3 10 HE22 GLN 391 6.443 4 1 10 HB2 PHE 392 3.102 6 6 21 HB3 LEU 393 1.369 7 2 7 HA ALA 395 4.497 1 0 6 HG LEU 396 1.874 8 2 15 QD1 LEU 396 0.540 21 7 31 HA PRO 397 4.765 6 0 6 HB2 PRO 397 2.582 11 0 11 HB3 PRO 397 2.034 4 0 11 HG2 PRO 397 2.284 12 1 15 HG3 PRO 397 2.099 9 1 15 HD2 PRO 397 3.818 10 3 18 HD3 PRO 397 3.236 14 5 18 HA PRO 398 4.161 16 0 9 HB2 PRO 398 2.399 6 0 6 HB3 PRO 398 1.988 11 0 6 HG2 PRO 398 2.187 5 0 6 HG3 PRO 398 2.101 15 0 6 HD2 PRO 398 3.897 2 0 11 HD3 PRO 398 3.835 10 0 11 H GLU 399 9.547 8 1 14 HA GLU 399 4.151 7 0 4 QB GLU 399 2.045 8 0 5 QG GLU 399 2.338 12 0 15 H ILE 400 7.361 21 0 15 HA ILE 400 4.010 9 0 13 HB ILE 400 1.815 14 1 15 QG2 ILE 400 0.898 15 0 19 HG12 ILE 400 1.577 10 1 17 HG13 ILE 400 1.165 11 0 17 QD1 ILE 400 0.878 19 3 16 H GLN 401 8.498 20 0 19 HA GLN 401 3.561 14 1 15 HB2 GLN 401 2.056 15 0 7 HB3 GLN 401 1.950 14 0 7 HG2 GLN 401 2.374 16 1 12 HG3 GLN 401 2.052 14 1 12 H ALA 402 8.082 9 0 8 HA ALA 402 4.132 4 0 4 QB ALA 402 1.446 12 0 3 H ARG 403 7.356 17 0 11 HA ARG 403 4.182 10 0 7 HB2 ARG 403 1.995 4 0 11 HB3 ARG 403 1.916 8 0 11 HG2 ARG 403 1.833 11 0 9 HG3 ARG 403 1.744 10 0 9 QD ARG 403 3.244 5 0 7 H VAL 404 7.966 14 0 9 HA VAL 404 3.797 10 0 10 HB VAL 404 1.965 11 0 11 QQG VAL 404 0.870 16 0 33 H GLN 405 8.577 10 0 9 HA GLN 405 3.973 3 0 6 QB GLN 405 2.094 4 0 9 QG GLN 405 2.400 14 0 8 HE21 GLN 405 7.257 8 1 7 HE22 GLN 405 6.696 8 1 7 H GLY 406 8.067 4 0 5 QA GLY 406 3.951 8 0 3 H GLN 407 7.462 7 0 8 HA GLN 407 4.327 4 0 4 QB GLN 407 2.299 6 0 10 QG GLN 407 2.438 3 0 6 HE21 GLN 407 7.486 9 0 9 HE22 GLN 407 6.899 7 0 9 H ARG 408 8.017 8 0 8 HA ARG 408 4.315 12 0 8 HB2 ARG 408 1.764 2 0 6 HB3 ARG 408 1.710 2 0 6 QG ARG 408 1.528 5 0 5 HD2 ARG 408 3.271 3 0 5 HD3 ARG 408 3.145 2 0 5 HA PRO 409 4.462 7 0 8 HB2 PRO 409 1.990 12 0 14 HB3 PRO 409 1.886 7 0 14 HG2 PRO 409 2.105 3 0 11 HG3 PRO 409 1.749 5 0 11 HD2 PRO 409 3.661 7 0 13 HD3 PRO 409 3.599 7 0 13 H GLY 410 8.920 14 3 10 HA2 GLY 410 3.819 7 0 3 HA3 GLY 410 4.280 4 0 3 H SER 411 7.454 15 1 11 HA SER 411 5.020 5 0 7 HB2 SER 411 4.309 7 0 10 HB3 SER 411 3.993 8 0 10 HD2 PRO 412 4.133 11 2 14 H GLU 413 8.930 18 3 15 HB2 GLU 413 2.016 16 0 6 HB3 GLU 413 1.918 16 1 6 HG3 GLU 413 2.224 10 2 7 H GLU 414 7.829 10 0 11 HA GLU 414 4.087 11 1 6 QB GLU 414 2.113 10 1 13 HG2 GLU 414 2.390 8 1 8 HG3 GLU 414 2.270 11 1 8 H ALA 415 7.947 16 2 8 HA ALA 415 3.936 19 1 14 H ALA 417 7.760 17 1 6 HA ALA 417 4.241 12 0 5 QB ALA 417 1.522 11 0 6 H LEU 418 7.833 11 0 11 HA LEU 418 4.192 6 0 8 HB2 LEU 418 2.120 6 0 15 HB3 LEU 418 1.466 6 0 15 HG LEU 418 1.934 8 0 8 QD1 LEU 418 0.930 15 0 23 QD2 LEU 418 0.913 13 0 23 H VAL 419 7.903 15 1 11 HA VAL 419 3.487 11 0 13 HB VAL 419 2.270 7 1 10 QG1 VAL 419 1.094 17 4 22 QG2 VAL 419 0.982 21 6 22 H ASP 420 8.391 10 0 8 HA ASP 420 4.562 2 0 11 HB2 ASP 420 2.804 8 0 7 HB3 ASP 420 2.719 9 0 7 H GLY 421 7.966 11 0 7 QA GLY 421 3.976 11 0 2 H LEU 422 7.645 8 0 9 HA LEU 422 4.310 3 0 7 HB2 LEU 422 1.848 6 0 8 HB3 LEU 422 1.569 4 0 8 HG LEU 422 1.934 5 0 8 QD1 LEU 422 0.867 10 0 15 QD2 LEU 422 0.866 13 0 15 H ARG 423 7.804 10 0 11 HA ARG 423 4.326 5 0 5 QB ARG 423 1.973 5 0 7 HG2 ARG 423 1.822 10 0 7 HG3 ARG 423 1.753 9 0 7 QD ARG 423 3.322 11 1 4 H ARG 424 8.002 5 0 8 HA ARG 424 4.366 2 0 5 HB2 ARG 424 1.897 5 0 6 HB3 ARG 424 1.799 1 0 6 QG ARG 424 1.680 2 0 5 QD ARG 424 3.221 2 0 3 H GLU 425 8.249 6 0 8 HA GLU 425 4.588 2 0 6 HB2 GLU 425 2.058 13 0 6 HB3 GLU 425 1.935 13 0 6 QG GLU 425 2.304 7 0 6 HA PRO 426 4.437 3 0 6 HB2 PRO 426 2.312 5 0 6 HB3 PRO 426 1.981 10 0 6 QG PRO 426 2.067 2 0 6 HD2 PRO 426 3.822 7 0 9 HD3 PRO 426 3.732 1 0 9 H GLY 427 8.491 2 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 : 4623 without assignment : 744 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4031 with unique assignment : 2901 with short-range assignment |i-j|<=1: 2820 with medium-range assignment 1<|i-j|<5 : 583 with long-range assignment |i-j|>=5: 628 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 471 with compatible reference assignment : 641 with incompatible reference assignment : 4 with additional reference assignment : 3 with additional assignment : 3386