Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 4.46 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 2.9-4.5 1789=99, 2.1/1928=77, 3.1/753=76, 2.1/1936=73...(25) QD2 LEU 73 - H LEU 373 far 10 100 10 - 3.9-7.8 Violated in 3 structures by 0.00 A. Peak 108 from n15no.peaks (9.93, 9.93, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE ARG 48 + HE ARG 48 OK 100 100 - 100 Peak 109 from n15no.peaks (9.03, 9.00, 116.95 ppm; 4.09 A): 0 out of 0 assignments used, quality = 0.00: Peak 110 from n15no.peaks (8.64, 8.63, 113.45 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * HE ARG 44 + HE ARG 44 OK 99 99 - 100 Peak 111 from n15no.peaks (3.81, 7.39, 119.79 ppm; 4.12 A): 1 out of 15 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.6 3.6=100 HA GLU 81 - H GLU 367 far 0 76 0 - 5.0-13.3 HA ARG 48 - H GLU 367 far 0 73 0 - 5.1-14.5 HA LEU 62 - H GLU 67 far 0 60 0 - 5.4-8.5 HD3 PRO 112 - H GLU 367 far 0 100 0 - 5.5-16.3 HA GLU 81 - H GLU 67 far 0 76 0 - 6.4-17.4 HA ARG 66 - H GLU 367 far 0 97 0 - 6.6-10.8 HA LYS 80 - H GLU 367 far 0 83 0 - 7.4-15.0 HD3 PRO 112 - H GLU 67 far 0 100 0 - 7.6-13.7 HA LEU 62 - H GLU 367 far 0 60 0 - 8.4-11.3 HA GLU 113 - H GLU 67 far 0 96 0 - 8.5-15.9 HA GLU 113 - H GLU 367 far 0 96 0 - 8.5-15.2 HA LYS 80 - H GLU 67 far 0 83 0 - 8.7-16.6 HA ARG 48 - H GLU 67 far 0 73 0 - 9.0-12.3 HA2 GLY 110 - H GLU 367 far 0 98 0 - 9.9-22.9 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.9-3.6 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 - 6.3-11.6 HA PRO 109 - H VAL 104 far 0 72 0 - 8.3-10.9 HA ALA 95 - H VAL 404 far 0 66 0 - 8.7-19.8 HA PRO 109 - H VAL 404 far 0 72 0 - 8.9-27.3 Violated in 0 structures by 0.00 A. Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 2 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 100 100 3.4-3.5 3.6=100 HA LEU 87 - H ALA 42 far 0 78 0 - 7.9-12.1 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 100 2.2-2.7 123=91, 716/2.9=60, 160/129=32, 579/4.6=29...(15) 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 2.2-2.9 124=91, 4.6/710=40, 125/127=34, 130/128=31...(18) H LEU 62 - H GLU 54 far 0 81 0 - 8.6-14.0 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 4 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 99 99 100 99 2.2-2.7 121=91, 1654/722=56, 129/128=30, 4.6/579=26...(14) H ALA 42 - H ARG 44 far 14 97 15 - 3.8-4.4 HE21 GLN 71 - H ARG 44 far 0 100 0 - 6.7-9.6 HE21 GLN 71 - H ARG 344 far 0 100 0 - 7.0-19.5 Violated in 0 structures by 0.00 A. Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + H LEU 45 OK 97 98 100 99 2.2-2.9 122=78, 715/4.6=35, 160/130=31, 709/4.8=26...(18) Violated in 0 structures by 0.00 A. Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: H ARG 46 + H LEU 45 OK 99 99 100 100 2.3-3.0 126=98, 665/685=46, 667/687=36, 663/3.6=32...(16) H LEU 87 - H LEU 45 far 0 87 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.99: H LEU 45 + H ARG 46 OK 99 100 100 100 2.3-3.0 125=86, 685/665=42, 687/667=33, 3.6/663=30...(15) H GLN 64 - H ARG 346 far 0 78 0 - 9.0-18.6 H GLN 64 - H ARG 46 far 0 78 0 - 9.9-14.2 Violated in 0 structures by 0.00 A. Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.92: H ARG 44 + H ARG 46 OK 92 92 100 100 3.6-4.8 3.0/663=65, 3.6/1576=65, 4.6/126=61, 3.6/1653=35...(17) Violated in 1 structures by 0.00 A. Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.90: HA GLU 41 + H ARG 44 OK 90 99 100 91 2.8-3.5 3.6/579=42, 129/123=42, 130/124=37, 52/647=28...(7) HA LEU 87 - H ARG 44 far 0 78 0 - 5.7-8.8 HA ALA 95 - H GLU 354 far 0 53 0 - 6.5-16.0 HA ALA 95 - H GLU 54 far 0 53 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.90: HA GLU 41 + H ALA 43 OK 90 92 100 98 3.5-4.4 160/121=69, 5.0/698=57, 5.3/740=43, 6.9=30...(9) HA LEU 87 - H ALA 43 far 0 93 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.99 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.91: HA GLU 41 + H LEU 45 OK 91 100 100 91 3.5-5.0 160/124=76, 5.4/680=30, 650/7.8=23, 129/8.0=21 HA LEU 87 - H LEU 45 far 0 65 0 - 6.9-10.3 Violated in 1 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 1.8-3.8 4.6=82, 2.4/675=80, 2.4/674=77, 4.3/132=51...(12) QD PHE 47 - H PHE 347 far 0 99 0 - 8.2-17.8 Violated in 0 structures by 0.00 A. Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.1-2.8 136=91, 4.1/675=43, 4.1/674=42, 4.3/131=36...(12) H ARG 48 - H PHE 347 far 0 99 0 - 9.8-24.1 Violated in 0 structures by 0.00 A. Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.98: HA PHE 47 + H PHE 47 OK 98 98 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.92: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.3-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 61 80 78 98 3.7-4.6 3.6/121=56, 2.9/579=54, 5.0/716=39, 1579=33...(10) HA LEU 96 - H GLU 54 far 2 95 3 - 4.0-7.0 HA LEU 68 - H ARG 44 far 0 72 0 - 5.3-8.2 HA LEU 96 - H GLU 354 far 0 95 0 - 5.3-14.1 HA2 GLY 39 - H ARG 44 far 0 78 0 - 7.3-9.0 HA GLU 90 - H ARG 44 far 0 69 0 - 7.7-11.6 HA LEU 68 - H ARG 344 far 0 72 0 - 7.8-19.6 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 2.0-2.8 138=96, 762/3.3=48, 4.3/747=36, 759/1958=30...(10) 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 2.1-2.8 132=99, 675/4.1=46, 674/4.1=44, 131/4.3=38...(12) HE21 GLN 64 - H ARG 348 far 0 100 0 - 6.1-17.2 HE21 GLN 64 - H ARG 48 far 0 100 0 - 8.4-14.9 HE21 GLN 101 - H ARG 48 far 0 57 0 - 9.4-13.5 H PHE 47 - H ARG 348 far 0 100 0 - 9.8-24.1 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 3 assignments used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 1.7-3.4 4.3=100 QD PHE 47 - H ARG 348 far 0 99 0 - 7.4-17.9 HE21 GLN 105 - H ARG 48 far 0 99 0 - 9.6-15.9 Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.97: H ARG 48 + H CYS 49 OK 97 100 100 97 2.0-2.8 135=77, 3.3/762=44, 747/4.3=31, 1958/759=27...(10) 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 = 0.97: H PHE 50 + H CYS 49 OK 97 100 98 100 2.3-3.6 141=100, 4.4/761=32, 773/760=31, 770/3.6=30...(10) HE22 GLN 64 - H CYS 349 far 0 78 0 - 4.8-18.1 HE22 GLN 64 - H CYS 49 far 0 78 0 - 7.7-14.3 H PHE 50 - H CYS 349 far 0 100 0 - 8.7-22.7 QD PHE 92 - H CYS 49 far 0 71 0 - 8.8-11.8 HE22 GLN 59 - H CYS 349 far 0 81 0 - 9.5-17.8 Violated in 1 structures by 0.01 A. Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.67 A increased from 4.15 A): 1 out of 5 assignments used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.4-4.6 4.5=100 H HIS 51 - H PHE 350 far 2 100 3 - 4.2-19.6 H ALA 63 - H PHE 350 far 0 100 0 - 5.4-12.3 H ALA 63 - H PHE 50 far 0 100 0 - 7.4-11.4 H GLU 90 - H PHE 50 far 0 76 0 - 8.8-12.4 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 = 0.97: H CYS 49 + H PHE 50 OK 97 100 98 100 2.3-3.6 139=98, 761/4.4=32, 760/773=31, 3.6/770=29...(10) H CYS 49 - H PHE 350 far 0 100 0 - 8.7-22.7 Violated in 1 structures by 0.01 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 1.3-3.4 75=76, 81/796=68, 2.5/781=57, 278/787=31...(12) HD2 HIS 51 + H HIS 51 OK 46 100 53 88 2.1-5.4 4.0/782=49, 320=37, 69/796=32, 152/4.6=19...(8) QD PHE 50 - H HIS 351 far 0 97 0 - 4.5-15.0 HD2 HIS 51 - H HIS 351 far 0 100 0 - 5.5-18.8 QE PHE 92 - H HIS 351 far 0 92 0 - 6.5-12.3 QE PHE 92 - H HIS 51 far 0 92 0 - 7.0-10.7 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 10 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.4-4.6 4.5=100 HE22 GLN 64 - H HIS 51 poor 20 78 25 - 1.7-9.7 HE22 GLN 64 - H HIS 351 poor 16 78 20 - 3.7-16.0 H PHE 50 - H HIS 351 far 2 100 3 - 4.2-19.6 HE22 GLN 59 - H HIS 351 far 0 81 0 - 6.4-12.4 HE22 GLN 59 - H HIS 51 far 0 81 0 - 6.6-13.5 HZ PHE 92 - H HIS 351 far 0 100 0 - 6.7-14.6 QD PHE 92 - H HIS 51 far 0 71 0 - 7.1-10.1 HZ PHE 92 - H HIS 51 far 0 100 0 - 8.0-12.3 QD PHE 92 - H HIS 351 far 0 71 0 - 8.2-11.5 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 2.8-2.9 3.0=100 HA HIS 51 - H HIS 351 far 7 100 8 - 3.6-16.6 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 2.4-3.2 3.6=100 HA CYS 49 - H PHE 350 far 0 100 0 - 8.2-23.1 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 2.7-2.9 3.0=100 HA CYS 49 - H CYS 349 far 0 99 0 - 8.9-25.4 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 61 + H ARG 48 far 0 99 0 - 6.8-13.6 HA ALA 61 + H ARG 348 far 0 99 0 - 8.9-17.9 Violated in 20 structures by 5.53 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 THR 56 - H TYR 352 poor 19 95 20 - 3.8-14.3 H HIS 51 - H TYR 352 far 2 100 3 - 5.0-15.8 H THR 56 - H TYR 52 far 0 95 0 - 5.3-8.8 H ALA 63 - H TYR 52 far 0 100 0 - 6.6-12.0 H ALA 63 - H TYR 352 far 0 100 0 - 6.9-11.1 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 1.9-4.2 2.1/791=90, 62=80, 150/4.6=39, 41/2.9=38...(12) QD TYR 52 - H TYR 352 far 2 92 3 - 3.8-9.8 Violated in 2 structures by 0.01 A. Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 1 out of 2 assignments used, quality = 0.98: QD TYR 52 + H GLU 53 OK 98 99 100 100 1.9-4.1 4.8=77, 3.7/2073=71, 62/4.6=46, 2088/2093=43...(11) QD TYR 52 - H GLU 353 far 10 99 10 - 3.7-11.3 Violated in 1 structures by 0.01 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.87: HA HIS 51 + H TYR 52 OK 87 100 100 87 2.1-2.8 3.6=70, 1718/1727=25, 5.2/791=21, 4.6/152=12...(6) HA HIS 51 - H TYR 352 far 0 100 0 - 3.8-15.2 Violated in 0 structures by 0.00 A. Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 2 out of 6 assignments used, quality = 0.99: HD2 HIS 51 + H TYR 52 OK 97 100 100 97 2.3-4.5 4.6/151=66, 5.9=51, 320/4.6=41, 2089/7.0=29...(8) QD PHE 50 + H TYR 52 OK 64 92 70 99 3.1-5.3 278/1727=60, 5.9/151=45, 75/4.6=45, ~2065=32...(14) QD PHE 50 - H TYR 352 far 7 92 8 - 4.4-13.3 HD2 HIS 51 - H TYR 352 far 5 100 5 - 2.5-16.2 QE PHE 92 - H TYR 52 far 0 97 0 - 5.1-10.4 QE PHE 92 - H TYR 352 far 0 97 0 - 5.3-11.0 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 1.6-2.7 154=96, 1707/2.9=65, 813/3.6=37, 4.0/812=30...(11) H THR 56 - H ALA 355 far 0 100 0 - 4.5-18.4 H HIS 51 - H ALA 355 far 0 100 0 - 8.0-19.6 H HIS 51 - H ALA 55 far 0 100 0 - 8.1-11.0 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 1.6-2.7 153=100, 2.9/1707=66, 3.6/813=38, 812/4.0=31...(11) H ASP 120 - H THR 356 far 10 97 10 - 3.2-13.4 H ALA 55 - H THR 356 far 0 100 0 - 4.5-18.4 H ASP 120 - H THR 56 far 0 97 0 - 7.0-13.1 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 7 assignments used, quality = 0.95: HB THR 56 + H THR 56 OK 86 97 95 93 2.1-3.1 110/3.0=47, 2.1/818=44, 2119=44, ~704=20...(9) HA THR 56 + H THR 56 OK 65 65 100 100 2.8-2.9 3.0=100 HA ALA 55 - H THR 56 far 12 100 13 - 3.0-3.6 HA THR 56 - H THR 356 far 2 65 3 - 3.2-18.7 HB THR 56 - H THR 356 far 0 97 0 - 4.0-18.4 HA LEU 122 - H THR 356 far 0 57 0 - 6.9-17.4 HA ALA 55 - H THR 356 far 0 100 0 - 7.1-19.4 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 10 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 20 60 33 - 3.3-4.6 HB THR 56 - H ALA 55 far 3 63 5 - 3.6-5.0 HA ALA 117 - H ALA 355 far 2 81 3 - 1.9-16.2 HA GLU 53 - H ALA 355 far 2 60 3 - 3.1-17.5 HA THR 56 - H ALA 355 far 0 98 0 - 4.0-19.4 HA THR 56 - H ALA 55 far 0 98 0 - 4.4-5.3 HB THR 56 - H ALA 355 far 0 63 0 - 4.5-19.2 HA ALA 55 - H ALA 355 far 0 89 0 - 6.0-19.6 HA ALA 117 - H ALA 55 far 0 81 0 - 9.8-16.3 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 2 assignments used, quality = 0.92: HA3 GLY 57 + H GLY 57 OK 92 92 100 100 2.3-2.9 2.9=100 HA3 GLY 57 - H GLY 357 far 2 92 3 - 3.6-12.6 Violated in 0 structures by 0.00 A. Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 5.39 A increased from 4.79 A): 2 out of 4 assignments used, quality = 0.96: H GLU 53 + H GLY 57 OK 88 98 90 99 1.8-5.9 2093/823=80, 1775/827=68, 5.6/821=57, 2120/4.4=38...(8) H GLU 54 + H GLY 57 OK 67 100 68 99 4.0-6.5 3.0/821=92, 4.8/823=66, 5.8/4151=41, 6.3/2124=31 H GLU 53 - H GLY 357 far 7 98 8 - 3.4-14.2 H GLU 54 - H GLY 357 far 2 100 3 - 5.3-15.0 Violated in 1 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.68: HA GLU 41 + H ARG 44 OK 68 79 100 87 2.8-3.5 3.6/579=44, 129/121=38, 130/124=33, 52/647=16...(7) HA LEU 87 - H ARG 44 far 0 60 0 - 5.7-8.8 HA ALA 95 - H GLU 354 far 0 76 0 - 6.5-16.0 HA ALA 95 - H GLU 54 far 0 76 0 - 7.1-10.4 Violated in 0 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 1 out of 8 assignments used, quality = 0.22: H LEU 62 + H GLN 359 OK 22 97 23 99 2.6-8.3 881/3.2=72, 4.4/4218=56, 880/4.9=46, 1661/4135=29...(17) H LEU 62 - H GLN 59 far 14 97 15 - 4.5-6.1 H LEU 93 - H GLN 359 far 10 100 10 - 3.7-11.1 H LEU 93 - H GLN 59 far 0 100 0 - 6.0-11.7 H GLN 64 - H GLN 359 far 0 100 0 - 7.2-12.2 H GLN 64 - H GLN 59 far 0 100 0 - 7.5-10.3 HE1 HIS 51 - H GLN 359 far 0 65 0 - 8.3-15.8 HE1 HIS 51 - H GLN 59 far 0 65 0 - 9.8-14.4 Violated in 16 structures by 2.72 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.75 A increased from 4.23 A): 2 out of 6 assignments used, quality = 0.95: H ALA 61 + H GLN 59 OK 91 98 95 98 2.8-4.6 172/4.7=65, 872/3.5=49, 6.5/837=38, 7.5=25...(16) H ALA 61 + H GLN 359 OK 38 98 43 92 3.1-8.3 173/161=60, 6.7/4218=31, 2213/3.2=17, 2.9/1672=15...(17) H GLY 94 - H GLN 359 poor 15 76 20 - 2.9-11.4 H GLY 94 - H GLN 59 far 0 76 0 - 6.2-12.3 H ARG 123 - H GLN 59 far 0 99 0 - 8.2-13.7 H ARG 123 - H GLN 359 far 0 99 0 - 9.4-15.4 Violated in 2 structures by 0.01 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 12 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 1.3-4.4 165=98, 3.5/835=76, 3.9/837=76, 1.7/167=67...(19) H GLY 57 - H GLN 59 poor 19 97 20 - 2.9-7.2 HE21 GLN 59 - H GLN 359 far 17 98 18 - 3.3-8.2 HE21 GLN 101 - H GLN 359 far 10 99 10 - 2.8-12.2 H GLY 57 - H GLN 359 far 7 97 8 - 3.7-9.6 H ALA 95 - H GLN 359 lone 3 95 28 12 1.0-9.0 1112/3352=6, 7.0/3358=3, 4.6/164=2 HE21 GLN 64 - H GLN 359 far 2 71 3 - 4.4-12.0 H ALA 95 - H GLN 59 far 0 95 0 - 5.7-10.3 HE21 GLN 64 - H GLN 59 far 0 71 0 - 6.6-10.5 H LEU 122 - H GLN 59 far 0 87 0 - 7.9-12.6 HE21 GLN 101 - H GLN 59 far 0 99 0 - 8.5-13.4 H LEU 122 - H GLN 359 far 0 87 0 - 9.5-15.0 Violated in 1 structures by 0.01 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 3 out of 7 assignments used, quality = 0.99: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 1.0-3.9 1.7/165=88, 3.5/835=78, 3.9/837=78, 167=78...(24) HE22 GLN 59 + H GLN 359 OK 29 97 33 91 3.7-7.7 856/4135=30, 4254/3.9=29, 167=19, 867/3.0=16...(20) QD PHE 92 + H GLN 359 OK 20 99 23 89 1.7-7.2 2308/4218=44, 186/161=32, 152/3.2=20, 1656/4135=15...(16) QD PHE 92 - H GLN 59 far 10 99 10 - 4.0-7.0 H LEU 96 - H GLN 359 poor 8 97 23 35 1.3-8.1 1189/3352=8, 2162/5.6=7, 4254/3.9=6, 3.8/3365=6...(8) H LEU 96 - H GLN 59 far 0 97 0 - 5.6-9.6 H PHE 50 - H GLN 359 far 0 60 0 - 7.6-14.2 Violated in 0 structures by 0.00 A. Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 1 out of 6 assignments used, quality = 0.97: H GLN 59 + HE21 GLN 59 OK 97 100 98 100 1.3-4.4 163=76, 835/3.5=68, 837/3.9=68, 167/1.7=59...(17) H GLN 59 - HE21 GLN 359 far 12 100 13 - 3.3-8.2 H ALA 116 - HE21 GLN 359 far 7 97 8 - 2.7-9.5 H ALA 116 - HE21 GLN 59 far 7 97 8 - 4.0-11.1 H GLN 101 - HE21 GLN 359 far 0 100 0 - 5.4-10.9 H GLN 101 - HE21 GLN 59 far 0 100 0 - 7.3-16.5 Violated in 1 structures by 0.03 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 H ALA 95 - HE22 GLN 359 far 7 99 8 - 2.5-8.9 HE21 GLN 101 - HE22 GLN 359 far 5 100 5 - 1.8-10.5 H GLY 57 - HE22 GLN 359 far 2 100 3 - 1.8-9.8 HE21 GLN 59 - HE22 GLN 359 far 0 100 0 - 3.2-10.2 H GLY 57 - HE22 GLN 59 far 0 100 0 - 3.5-7.0 H LEU 122 - HE22 GLN 59 far 0 71 0 - 7.0-14.3 H ALA 95 - HE22 GLN 59 far 0 99 0 - 7.1-13.5 H LEU 122 - HE22 GLN 359 far 0 71 0 - 7.4-13.5 HE21 GLN 101 - HE22 GLN 59 far 0 100 0 - 8.2-14.9 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 7 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.0-3.9 165/1.7=82, 835/3.5=72, 837/3.9=72, 164=52...(23) H GLN 59 + HE22 GLN 359 OK 24 100 28 87 3.7-7.7 3.9/4254=25, 840/856=18, 164=15, 2.9/867=14...(24) H ALA 116 - HE22 GLN 359 far 17 97 18 - 3.5-10.0 H ALA 116 - HE22 GLN 59 far 10 97 10 - 4.3-10.6 H GLN 101 - HE22 GLN 359 far 0 100 0 - 6.1-11.1 H GLN 101 - HE22 GLN 59 far 0 100 0 - 8.1-15.9 H LEU 89 - HE22 GLN 359 far 0 95 0 - 9.2-14.5 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 H LEU 96 - HE21 GLN 359 far 7 100 8 - 2.2-8.6 HE22 GLN 59 - HE21 GLN 359 far 0 85 0 - 3.2-10.2 QD PHE 92 - HE21 GLN 359 far 0 92 0 - 3.3-7.3 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 4.9-10.2 H LEU 96 - HE21 GLN 59 far 0 100 0 - 7.1-13.6 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 2 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 2.7-3.6 3.5=100 HA PRO 58 + H GLN 359 OK 48 100 53 91 1.8-6.7 1625/4135=28, 2.3/2176=26, 2.3/2172=20, 116/3.9=15...(20) Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 1 out of 2 assignments used, quality = 0.37: HA3 GLY 57 + H GLN 59 OK 37 92 40 100 3.0-5.5 1.8/831=88, 3.7/834=59, 3.7/832=56, 5.6/836=42...(8) HA3 GLY 57 - H GLN 359 far 9 92 10 - 3.8-9.4 Violated in 17 structures by 1.07 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 5.48 A increased from 4.38 A): 2 out of 6 assignments used, quality = 0.97: H LEU 62 + H GLU 60 OK 92 95 98 100 3.4-5.2 175=93, 177/174=90, 3.6/2256=62, 882/5.8=61...(13) H LEU 62 + H GLU 360 OK 60 95 65 98 3.8-6.2 881/4.0=75, 880/5.4=54, 2247/3.0=40, 161/4.6=32...(8) H LEU 93 - H GLU 360 far 5 65 8 - 4.8-8.7 H GLN 64 - H GLU 60 far 4 78 5 - 5.6-8.2 H GLN 64 - H GLU 360 far 0 78 0 - 6.6-11.1 H LEU 93 - H GLU 60 far 0 65 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 1.9-3.1 174=87, 173/175=32, 4.1/862=32, 4.1/2250=27...(13) H ALA 61 - H GLU 360 far 2 99 3 - 2.6-6.5 H GLY 94 - H GLU 360 far 2 78 3 - 3.0-9.7 H GLY 94 - H GLU 60 far 0 78 0 - 7.8-12.4 Violated in 4 structures by 0.02 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 1.9-3.3 177=98, 882/2.9=55, 176/178=47, 175/172=35...(15) H LEU 62 - H ALA 361 far 2 100 3 - 3.5-7.5 H GLN 64 - H ALA 61 far 0 100 0 - 4.1-6.4 H LEU 93 - H ALA 61 far 0 98 0 - 5.8-11.5 H LEU 93 - H ALA 361 far 0 98 0 - 6.1-9.9 H GLN 64 - H ALA 361 far 0 100 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 1.9-3.1 172=99, 175/177=35, 2251/4.1=35, 2250/4.1=31...(14) H GLU 60 - H ALA 361 far 2 100 3 - 2.6-6.5 Violated in 1 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.26: H GLU 60 + H LEU 62 OK 26 98 28 98 3.4-5.2 172/173=70, 2256/3.6=35, 5.8/882=34, 3.6/2215=32...(13) H GLU 60 - H LEU 362 far 17 98 18 - 3.8-6.2 H CYS 69 - H LEU 62 far 0 100 0 - 9.0-12.4 H CYS 69 - H LEU 362 far 0 100 0 - 10.0-14.9 Violated in 16 structures by 0.44 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 10 assignments used, quality = 0.93: H ALA 63 + H LEU 62 OK 93 100 98 96 2.2-3.1 179=52, 178/173=42, 899/883=26, 4.6/885=25...(16) H ALA 63 - H LEU 362 far 0 100 0 - 4.2-7.0 H GLU 90 - H LEU 362 far 0 90 0 - 5.4-12.9 H HIS 51 - H LEU 62 far 0 99 0 - 5.4-9.5 H ALA 117 - H LEU 362 far 0 60 0 - 6.6-11.9 H ALA 117 - H LEU 62 far 0 60 0 - 6.8-10.7 H GLU 90 - H LEU 62 far 0 90 0 - 6.8-11.6 H HIS 51 - H LEU 362 far 0 99 0 - 7.5-11.6 H THR 56 - H LEU 62 far 0 92 0 - 8.1-12.0 H THR 56 - H LEU 362 far 0 92 0 - 9.7-13.9 Violated in 2 structures by 0.03 A. Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.28 A increased from 3.09 A): 1 out of 4 assignments used, quality = 1.00: H ALA 61 + H LEU 62 OK 100 100 100 100 1.9-3.3 173=100, 2.9/882=56, 178/176=47, 172/175=35...(15) H GLY 94 - H LEU 362 far 5 92 5 - 2.9-11.6 H ALA 61 - H LEU 362 far 2 100 3 - 3.5-7.5 H GLY 94 - H LEU 62 far 0 92 0 - 5.1-10.1 Violated in 0 structures by 0.00 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 poor 20 99 28 73 3.2-4.2 173/176=49, 8.0/900=12, 7.2=10, 4217/5.1=9...(8) H GLY 94 - H ALA 363 far 0 78 0 - 4.5-10.8 H ALA 61 - H ALA 363 far 0 99 0 - 5.9-8.6 H GLY 94 - H ALA 63 far 0 78 0 - 6.6-12.2 Violated in 20 structures by 0.73 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 3.01 A increased from 2.83 A): 2 out of 6 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 96 100 98 98 2.2-3.1 176=86, 173/178=38, 883/899=24, 885/4.6=22...(14) H GLN 64 + H ALA 63 OK 89 99 93 97 2.2-3.4 180=82, 911/900=42, 201/202=21, 907/895=21...(16) H LEU 62 - H ALA 363 far 0 100 0 - 4.2-7.0 H GLN 64 - H ALA 363 far 0 99 0 - 5.0-9.6 H LEU 93 - H ALA 63 far 0 97 0 - 5.8-11.8 H LEU 93 - H ALA 363 far 0 97 0 - 6.0-9.7 Violated in 1 structures by 0.02 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 8 assignments used, quality = 0.91: H ALA 63 + H GLN 64 OK 91 99 98 94 2.2-3.4 2.9/1697=48, 179=47, 202/201=28, 895/907=24...(17) H HIS 51 - H GLN 64 far 0 97 0 - 4.4-9.6 H ALA 63 - H GLN 364 far 0 99 0 - 5.0-9.6 H GLU 90 - H GLN 364 far 0 97 0 - 5.1-12.9 H HIS 51 - H GLN 364 far 0 97 0 - 5.7-14.0 H ALA 117 - H GLN 364 far 0 73 0 - 8.3-16.4 H ALA 117 - H GLN 64 far 0 73 0 - 8.8-15.9 H GLU 90 - H GLN 64 far 0 97 0 - 9.1-12.7 Violated in 2 structures by 0.05 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 1.5-3.3 201=75, 4.3/909=31, 4.3/2347=29, 202/180=26...(18) H ARG 66 - H GLN 64 poor 18 65 28 - 2.6-4.9 H ARG 66 - H GLN 364 far 0 65 0 - 6.3-10.1 H LEU 65 - H GLN 364 far 0 83 0 - 6.5-11.5 HE ARG 44 - H GLN 64 far 0 90 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 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 2 68 3 - 2.4-15.5 HZ PHE 92 - HE21 GLN 364 far 0 76 0 - 3.3-14.0 H PHE 50 - HE21 GLN 64 far 0 68 0 - 5.7-11.3 HE22 GLN 64 - HE21 GLN 364 far 0 100 0 - 6.1-15.9 HZ PHE 92 - HE21 GLN 64 far 0 76 0 - 8.0-13.2 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 - 6.1-15.9 H PHE 47 - HE22 GLN 364 far 0 99 0 - 7.0-19.3 H PHE 47 - HE22 GLN 64 far 0 99 0 - 7.9-14.9 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: HB2 SER 111 + HE22 GLN 364 poor 16 60 28 - 1.6-20.7 HB THR 56 + HE22 GLN 64 far 0 97 0 - 5.1-8.7 HA THR 56 + HE22 GLN 64 far 0 65 0 - 5.9-10.9 HA3 GLY 110 + HE22 GLN 364 far 0 100 0 - 6.9-24.5 HA THR 56 + HE22 GLN 364 far 0 65 0 - 9.2-19.5 HB THR 56 + HE22 GLN 364 far 0 97 0 - 9.3-18.3 Violated in 14 structures by 1.59 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 = 0.61: HA ALA 61 + HE21 GLN 64 OK 61 63 98 100 1.2-5.0 2349/3.5=76, 2329/912=68, 2330/4.6=59, 6.7/914=41...(10) HA ALA 61 - HE21 GLN 364 far 3 63 5 - 5.4-13.1 HB2 SER 111 - HE21 GLN 364 lone 3 81 28 12 2.3-19.2 8.6/916=7, 4.9/396=5 HB THR 56 - HE21 GLN 64 far 2 100 3 - 5.4-9.1 HA3 GLY 110 - HE21 GLN 364 far 0 99 0 - 7.4-22.8 HB THR 56 - HE21 GLN 364 far 0 100 0 - 8.8-17.4 Violated in 0 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.85 A increased from 4.57 A): 2 out of 6 assignments used, quality = 0.88: QD PHE 92 + H LEU 62 OK 83 96 88 99 1.7-5.2 1852/3.0=61, 2.2/187=45, 2298/884=44, 2308/4.4=43...(18) QD PHE 92 + H LEU 362 OK 27 96 38 75 3.5-5.6 2.2/187=21, 147/4.8=16, 2308/888=16, 2301/4.8=12...(13) HE22 GLN 59 - H LEU 362 far 9 90 10 - 3.9-8.8 H LEU 96 - H LEU 62 far 2 100 3 - 4.7-8.9 H LEU 96 - H LEU 362 far 2 100 3 - 4.8-11.9 HE22 GLN 59 - H LEU 62 far 0 90 0 - 5.5-7.9 Violated in 1 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 5.24 A increased from 4.66 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 92 + H LEU 62 OK 89 99 90 100 2.0-5.7 166/4.4=70, 2.2/186=64, ~1852=49, 132=41...(20) QE PHE 92 + H LEU 362 OK 41 99 48 89 2.6-7.2 166/888=26, 162/1661=25, 132=21, 2.2/186=21...(18) HD2 HIS 51 - H LEU 62 far 0 83 0 - 6.4-12.3 HD2 HIS 51 - H LEU 362 far 0 83 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.85 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 1.7-5.1 2339/912=83, 2351/3.5=79, 1697/917=63, 909/4.6=63...(13) H LEU 62 - HE21 GLN 64 far 17 97 18 - 4.2-7.8 H LEU 93 - HE21 GLN 364 far 2 100 3 - 4.5-13.9 H LEU 62 - HE21 GLN 364 far 0 97 0 - 5.4-10.5 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 6.3-13.8 HE1 HIS 51 - HE21 GLN 364 far 0 65 0 - 8.1-17.7 H GLN 64 - HE21 GLN 364 far 0 100 0 - 8.2-12.9 Violated in 4 structures by 0.06 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 8 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 100 100 1.7-1.7 1.7=100 H GLN 82 - HE22 GLN 371 far 0 81 0 - 5.7-21.3 H GLU 85 - HE22 GLN 371 far 0 100 0 - 6.7-17.6 H ALA 43 - HE22 GLN 71 far 0 96 0 - 6.9-10.0 H ALA 42 - HE22 GLN 371 far 0 100 0 - 8.5-23.4 H ALA 43 - HE22 GLN 371 far 0 96 0 - 9.0-22.0 H ALA 42 - HE22 GLN 71 far 0 100 0 - 9.2-12.8 H GLN 82 - HE22 GLN 71 far 0 81 0 - 9.7-20.1 Violated in 0 structures by 0.00 A. Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 6.5-13.3 HB3 SER 79 + HE22 GLN 371 far 0 87 0 - 9.0-20.8 HD2 PRO 75 + HE22 GLN 371 far 0 92 0 - 9.6-15.9 Violated in 20 structures by 5.67 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 3 57 5 - 4.6-8.4 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 6.6-12.1 HB3 SER 79 + HE21 GLN 371 far 0 81 0 - 8.6-19.3 HD2 PRO 75 + HE21 GLN 371 far 0 87 0 - 8.8-14.9 Violated in 20 structures by 1.92 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.63 A increased from 3.42 A): 1 out of 6 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.9-3.6 225=99, 3.9/275=50, 5.1/271=31, 5.1/272=29...(9) HZ2 TRP 72 - H GLN 371 far 0 93 0 - 4.2-11.0 QE PHE 47 - H GLN 71 far 0 87 0 - 5.9-8.1 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 6.1-8.1 H TRP 72 - H GLN 371 far 0 100 0 - 8.0-11.0 QE PHE 47 - H GLN 371 far 0 87 0 - 8.2-12.6 Violated in 1 structures by 0.00 A. Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.93: H CYS 69 + H ARG 70 OK 93 96 100 97 2.4-3.1 198=84, 984/2551=35, 986/2544=33, 6.0/989=22...(11) H LEU 65 - H ARG 70 far 0 63 0 - 7.1-9.6 H CYS 69 - H ARG 370 far 0 96 0 - 7.6-10.0 H LEU 65 - H ARG 370 far 0 63 0 - 8.1-12.9 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 1 out of 8 assignments used, quality = 0.69: HH2 TRP 72 + H ARG 70 OK 69 90 98 78 3.0-4.1 4.3/136=44, 200/2551=33, 2549/2544=16, 184/6.1=8...(9) QE PHE 47 - H ARG 70 poor 19 95 20 - 3.6-6.0 HH2 TRP 72 - H ARG 370 poor 9 90 28 38 3.0-8.0 2601/6.0=20, 2602/6.0=19, 3095/990=3, 200/2551=1 HZ2 TRP 72 - H ARG 70 far 9 89 10 - 3.9-6.1 HZ2 TRP 72 - H ARG 370 lone 1 89 28 3 1.5-10.4 3095/990=2 H GLU 67 - H ARG 70 far 0 99 0 - 4.9-6.4 H GLU 67 - H ARG 370 far 0 99 0 - 5.8-9.7 QE PHE 47 - H ARG 370 far 0 95 0 - 6.3-10.6 Violated in 0 structures by 0.00 A. Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 5.17 A increased from 4.14 A): 1 out of 4 assignments used, quality = 0.93: HA GLU 67 + H ARG 70 OK 93 97 98 97 3.3-5.2 220/222=52, 3008/4249=48, 2596/4.9=42, 2593/6.1=41...(8) HA GLU 67 - H ARG 370 far 2 97 3 - 5.4-9.1 HA LEU 86 - H ARG 70 far 0 96 0 - 6.8-9.0 HA LEU 86 - H ARG 370 far 0 96 0 - 9.8-12.0 Violated in 3 structures by 0.02 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.4-2.6 3.0=100 HA ARG 70 - H ARG 370 far 0 99 0 - 5.8-6.8 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 = 0.93: H ARG 70 + H CYS 69 OK 93 95 100 99 2.4-3.1 194=90, 2551/984=37, 4.7/986=35, 989/6.0=22...(11) H LEU 73 - H CYS 69 far 0 89 0 - 6.6-7.0 H ARG 70 - H CYS 369 far 0 95 0 - 7.6-10.0 H LEU 73 - H CYS 369 far 0 89 0 - 8.4-12.1 H GLU 41 - H CYS 369 far 0 96 0 - 10.0-19.5 Violated in 0 structures by 0.00 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 = 0.98: QE PHE 47 + H CYS 69 OK 87 95 93 99 2.8-4.7 91=84, 2.2/200=68, 311/986=46, 312/984=28...(9) H GLU 67 + H CYS 69 OK 87 99 90 97 3.5-4.5 963/959=65, 3.6/4158=51, 951/6.6=28, 3.0/2246=27...(10) HH2 TRP 72 - H CYS 369 far 2 90 3 - 4.4-9.7 HZ2 TRP 72 - H CYS 369 lone 1 89 28 5 3.0-11.9 138/6.9=3 QE PHE 47 - H CYS 369 far 0 95 0 - 4.8-11.5 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 4.9-7.7 HH2 TRP 72 - H CYS 69 far 0 90 0 - 5.3-6.7 H GLU 67 - H CYS 369 far 0 99 0 - 5.9-11.3 Violated in 0 structures by 0.00 A. Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.55 A increased from 4.29 A): 1 out of 2 assignments used, quality = 0.88: QD PHE 47 + H CYS 69 OK 88 90 98 100 1.7-4.8 2.2/91=73, 96=60, 301/4.1=56, 2511/4.7=50...(11) QD PHE 47 - H CYS 369 far 0 90 0 - 5.5-12.8 Violated in 1 structures by 0.01 A. Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 1 out of 7 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 1.5-3.3 181=83, 909/2344=36, 180/202=34, 2347/4.3=32...(18) H LEU 62 - H LEU 65 far 0 93 0 - 4.2-6.0 H LEU 62 - H LEU 365 far 0 93 0 - 5.8-10.7 H GLN 64 - H LEU 365 far 0 100 0 - 6.5-11.5 H LEU 93 - H LEU 65 far 0 100 0 - 8.0-11.4 H LEU 93 - H LEU 365 far 0 100 0 - 8.7-12.7 H LEU 45 - H LEU 365 far 0 76 0 - 9.6-19.5 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 8 assignments used, quality = 0.86: H ALA 63 + H LEU 65 OK 86 93 93 100 3.4-5.1 180/201=78, 3.6/203=58, 2.9/934=51, 895/2340=39...(14) H ALA 63 - H LEU 365 far 2 93 3 - 4.4-9.4 H HIS 51 - H LEU 65 far 0 89 0 - 5.5-10.4 H GLU 90 - H LEU 365 far 0 100 0 - 6.4-11.8 H GLU 90 - H LEU 65 far 0 100 0 - 8.1-10.8 H HIS 51 - H LEU 365 far 0 89 0 - 8.5-15.7 H ALA 117 - H LEU 365 far 0 87 0 - 9.0-16.9 H ALA 117 - H LEU 65 far 0 87 0 - 9.9-15.8 Violated in 1 structures by 0.03 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 4.42 A increased from 3.93 A): 1 out of 10 assignments used, quality = 0.85: HA LEU 62 + H LEU 65 OK 85 92 93 100 2.9-4.8 2369/937=56, 3.6/202=55, 2356/930=53, 2293=49...(16) HA ARG 66 - H LEU 65 far 10 100 10 - 4.4-5.6 HD3 PRO 112 - H LEU 365 far 5 97 5 - 3.2-14.1 HA LEU 62 - H LEU 365 far 2 92 3 - 4.2-10.4 HA GLU 113 - H LEU 365 far 0 100 0 - 4.7-13.1 HA GLU 113 - H LEU 65 far 0 100 0 - 6.5-13.6 HA ARG 66 - H LEU 365 far 0 100 0 - 6.7-11.2 HA3 GLY 94 - H LEU 65 far 0 99 0 - 8.3-13.3 HD3 PRO 112 - H LEU 65 far 0 97 0 - 9.0-12.1 HA3 GLY 94 - H LEU 365 far 0 99 0 - 9.1-16.8 Violated in 5 structures by 0.06 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 2.8-3.6 3.6=100 HA ALA 63 + H LEU 65 OK 48 97 50 98 3.2-5.1 3.6/201=60, 3.0/202=50, 2.1/934=44, 4.8/203=34...(14) HD2 PRO 112 - H LEU 365 far 4 81 5 - 4.1-14.6 HA ALA 63 - H LEU 365 far 2 97 3 - 3.7-8.2 HA PHE 50 - H LEU 65 far 0 60 0 - 5.0-9.7 HA GLN 64 - H LEU 365 far 0 99 0 - 7.0-12.8 HA TYR 52 - H LEU 65 far 0 97 0 - 7.5-12.0 HA PHE 50 - H LEU 365 far 0 60 0 - 8.3-16.2 HD2 PRO 112 - H LEU 65 far 0 81 0 - 8.7-13.2 HA GLU 114 - H LEU 365 far 0 71 0 - 9.2-17.5 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 7 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.6-2.9 3.0=100 HA LEU 89 - H LEU 365 far 0 97 0 - 4.5-13.0 HA LEU 65 - H LEU 365 far 0 99 0 - 5.9-13.3 HA LEU 89 - H LEU 65 far 0 97 0 - 7.5-10.5 HA ALA 116 - H LEU 365 far 0 100 0 - 9.2-14.6 HA ALA 115 - H LEU 365 far 0 96 0 - 9.8-18.3 HA GLN 82 - H LEU 365 far 0 63 0 - 9.9-19.1 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 6 assignments used, quality = 0.38: HA ALA 61 + H LEU 65 OK 38 90 43 100 2.2-6.1 3665=80, 2330/2344=58, 2349/5.3=47, 2329/2340=45...(11) HB2 SER 111 - H LEU 365 far 0 98 0 - 6.2-16.2 HA ALA 61 - H LEU 365 far 0 90 0 - 6.7-12.7 HA3 GLY 110 - H LEU 365 far 0 83 0 - 9.5-20.8 HB THR 56 - H LEU 65 far 0 97 0 - 9.6-14.0 HB2 SER 111 - H LEU 65 far 0 98 0 - 9.9-15.2 Violated in 17 structures by 0.98 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 5.12 A increased from 4.31 A): 1 out of 8 assignments used, quality = 0.90: H GLN 64 + H ARG 66 OK 90 100 90 100 2.6-4.9 181/4.6=72, 3.6/2319=62, 3.0/213=53, 2390/943=52...(16) H LEU 62 - H ARG 66 far 14 93 15 - 4.6-7.9 H GLN 64 - H ARG 366 far 0 100 0 - 6.3-10.1 H LEU 62 - H ARG 366 far 0 93 0 - 7.5-10.6 H LEU 93 - H ARG 66 far 0 100 0 - 7.9-11.7 H LEU 45 - H ARG 366 far 0 76 0 - 9.2-17.8 H LEU 93 - H ARG 366 far 0 100 0 - 9.5-12.9 H LEU 45 - H ARG 66 far 0 76 0 - 10.0-12.4 Violated in 6 structures by 0.13 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.56 A increased from 3.35 A): 1 out of 8 assignments used, quality = 0.97: H GLU 67 + H ARG 66 OK 97 100 98 100 2.1-3.8 210=96, 952/941=59, 953/942=39, 214/213=25...(15) QE PHE 47 - H ARG 66 far 14 83 18 - 3.2-5.3 QE PHE 47 - H ARG 366 lone 4 83 28 20 1.3-9.2 316/944=5, 2762/2767=4, 2437/3.1=3, 316/3162=3...(6) HZ2 TRP 72 - H ARG 366 far 0 73 0 - 4.9-12.5 HH2 TRP 72 - H ARG 366 far 0 98 0 - 4.9-10.5 HZ2 TRP 72 - H ARG 66 far 0 73 0 - 6.4-11.1 HH2 TRP 72 - H ARG 66 far 0 98 0 - 7.0-9.3 H GLU 67 - H ARG 366 far 0 100 0 - 8.0-10.4 Violated in 1 structures by 0.02 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.60 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.96: H ARG 66 + H GLU 67 OK 96 99 98 100 2.1-3.8 209=95, 941/952=60, 942/953=39, 213/214=25...(15) H ARG 66 - H GLU 367 far 0 99 0 - 8.0-10.4 Violated in 1 structures by 0.02 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 9 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.5-2.9 3.0=100 HA LEU 62 + H ARG 66 OK 20 92 25 89 2.0-5.9 2369/947=27, 2356/4.2=26, 203/4.6=25, 2368/946=22...(12) HD3 PRO 112 - H ARG 366 far 0 97 0 - 4.4-13.8 HA ARG 66 - H ARG 366 far 0 100 0 - 5.1-10.0 HA LEU 62 - H ARG 366 far 0 92 0 - 5.4-9.7 HA GLU 113 - H ARG 66 far 0 100 0 - 6.2-13.1 HD3 PRO 112 - H ARG 66 far 0 97 0 - 7.0-11.1 HA GLU 113 - H ARG 366 far 0 100 0 - 7.2-12.3 HA3 GLY 94 - H ARG 366 far 0 99 0 - 10.0-16.8 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 8 assignments used, quality = 0.93: HA LEU 65 + H ARG 66 OK 93 93 100 100 2.9-3.6 3.6=100 HA LEU 89 - H ARG 366 far 0 100 0 - 4.8-12.1 HA LEU 65 - H ARG 366 far 0 93 0 - 5.7-11.2 HA LEU 89 - H ARG 66 far 0 100 0 - 5.9-9.7 HA GLN 59 - H ARG 366 far 0 73 0 - 7.1-11.3 HA GLN 59 - H ARG 66 far 0 73 0 - 7.3-11.0 HA GLN 82 - H ARG 366 far 0 81 0 - 8.9-16.4 HA GLN 82 - H ARG 66 far 0 81 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 2 out of 7 assignments used, quality = 0.49: HA GLN 64 + H ARG 66 OK 34 90 40 94 3.3-5.1 214/210=47, 3.0/208=34, 5.4/2319=22, 6.2/943=20...(14) HA ALA 63 + H ARG 66 OK 23 100 28 85 3.6-5.3 2319=40, 3.6/208=31, 2418/942=17, 5.9/948=14...(11) HA ALA 63 - H ARG 366 far 0 100 0 - 4.7-7.2 HD2 PRO 112 - H ARG 366 far 0 60 0 - 5.3-13.6 HD2 PRO 112 - H ARG 66 far 0 60 0 - 6.6-12.1 HA GLN 64 - H ARG 366 far 0 90 0 - 7.5-11.3 HA TYR 52 - H ARG 66 far 0 100 0 - 9.9-14.3 Violated in 10 structures by 0.24 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 1 out of 7 assignments used, quality = 0.27: HA GLN 64 + H GLU 67 OK 27 99 35 79 3.4-5.2 2454/950=32, 213/210=27, 6.2/954=16, 7.9/952=10...(10) HA ALA 63 - H GLU 67 far 0 97 0 - 4.7-6.8 HD2 PRO 112 - H GLU 367 far 0 81 0 - 5.7-16.1 HA ALA 63 - H GLU 367 far 0 97 0 - 6.8-10.1 HD2 PRO 112 - H GLU 67 far 0 81 0 - 7.2-14.7 HA PHE 50 - H GLU 67 far 0 60 0 - 8.5-13.5 HA GLN 64 - H GLU 367 far 0 99 0 - 9.5-12.3 Violated in 13 structures by 0.52 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 2.6-2.8 3.0=100 HA LEU 86 - H GLU 367 far 0 100 0 - 6.2-13.4 HA GLU 67 - H GLU 367 far 0 89 0 - 9.1-12.2 HA GLU 60 - H GLU 67 far 0 63 0 - 9.2-12.1 HA GLU 60 - H GLU 367 far 0 63 0 - 9.2-13.9 HA LEU 86 - H GLU 67 far 0 100 0 - 9.2-12.0 Violated in 0 structures by 0.00 A. Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + H GLU 67 OK 83 85 100 98 1.8-2.9 963=80, 4.0/951=45, 2477/950=29, 2476/2468=22...(14) H LEU 89 - H GLU 367 far 0 73 0 - 3.9-12.4 H LEU 89 - H GLU 67 far 0 73 0 - 6.1-9.8 H LEU 68 - H GLU 367 far 0 85 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 HA CYS 69 - H CYS 369 far 0 97 0 - 5.9-13.3 Violated in 0 structures by 0.00 A. Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 2.9=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 4.1-8.4 HD2 PRO 75 - H GLN 371 far 0 99 0 - 5.4-10.8 HB3 SER 79 - H GLN 371 far 0 100 0 - 7.7-16.8 HB3 SER 79 - H GLN 71 far 0 100 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 5.50 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.84: HA GLU 67 + H GLN 71 OK 84 89 95 100 2.8-5.2 2481=79, 2.5/2482=73, 196/222=63, 5.4/2516=50...(8) HA GLU 67 - H GLN 371 far 0 89 0 - 6.6-11.6 HA GLU 76 - H GLN 371 far 0 100 0 - 7.1-13.8 HA GLU 76 - H GLN 71 far 0 100 0 - 9.1-13.9 Violated in 4 structures by 0.09 A. Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.4-3.6 3.6=100 HA ARG 70 - H GLN 371 far 0 99 0 - 7.5-9.1 Violated in 0 structures by 0.00 A. Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.68 A increased from 3.46 A): 1 out of 6 assignments used, quality = 0.92: H ARG 70 + H GLN 71 OK 92 95 100 97 2.8-3.6 3.3/276=57, 4.6=53, 5.9/275=24, 2607/5.0=24...(15) H LEU 73 - H GLN 71 far 0 89 0 - 4.2-4.8 H LEU 73 - H GLN 371 far 0 89 0 - 7.3-10.3 H GLU 41 - H GLN 371 far 0 96 0 - 7.7-18.2 H ARG 70 - H GLN 371 far 0 95 0 - 8.1-9.5 H GLU 41 - H GLN 71 far 0 96 0 - 9.8-11.7 Violated in 1 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.1-3.0 224=100, 3453/3.2=60, 243/4.3=49, 454/453=47...(15) H ARG 103 - H GLU 99 far 0 98 0 - 5.2-6.8 H ARG 103 - H GLU 399 far 0 98 0 - 6.3-24.5 H ILE 100 - H GLU 399 far 0 100 0 - 7.8-21.5 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 4 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.1-3.0 223=74, 3.2/3453=50, 1192/243=40, 453/454=37...(15) H GLU 99 - H ARG 103 far 0 99 0 - 5.2-6.8 H GLU 99 - H ARG 403 far 0 99 0 - 6.3-24.5 H GLU 99 - H ILE 400 far 0 100 0 - 7.8-21.5 Violated in 0 structures by 0.00 A. Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.57 A increased from 3.36 A): 1 out of 3 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.9-3.6 193=94, 275/3.9=48, 271/5.1=29, 272/5.1=28...(9) H GLN 71 - H TRP 372 far 0 99 0 - 8.0-11.0 H TYR 52 - H ILE 100 far 0 73 0 - 8.1-11.4 Violated in 1 structures by 0.00 A. Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 2 out of 15 assignments used, quality = 0.98: H LEU 73 + H TRP 72 OK 87 93 100 93 1.5-2.1 315=66, 4.6/229=24, 289/291=23, 2641/3.9=17...(15) H VAL 104 + H ARG 103 OK 86 88 100 98 2.2-2.8 486=70, 3.6/239=36, 3569/3568=28, 4.7/3566=21...(16) H ARG 70 - H TRP 72 far 0 90 0 - 4.1-5.1 H GLY 121 - H ILE 400 far 0 83 0 - 5.7-17.9 H VAL 104 - H ILE 100 far 0 83 0 - 5.7-6.7 H ARG 124 - H ILE 100 far 0 60 0 - 5.8-10.2 H ARG 124 - H ARG 103 far 0 65 0 - 6.3-11.7 H ARG 70 - H TRP 372 far 0 90 0 - 6.5-10.3 H GLY 121 - H ARG 403 far 0 88 0 - 6.6-22.0 H VAL 104 - H ILE 400 far 0 83 0 - 7.6-21.9 H GLY 121 - H ARG 103 far 0 88 0 - 8.1-12.8 H GLU 41 - H TRP 72 far 0 92 0 - 8.2-10.0 H GLY 121 - H ILE 100 far 0 83 0 - 8.3-13.1 H ARG 124 - H ILE 400 far 0 60 0 - 8.5-19.5 H LEU 73 - H TRP 372 far 0 93 0 - 8.7-10.5 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 2.8-2.9 3.0=100 HA TRP 72 - H TRP 372 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 4.08 A increased from 3.43 A): 1 out of 6 assignments used, quality = 1.00: HB3 TRP 72 + H TRP 72 OK 100 100 100 100 3.8-4.1 3.9=100 HD3 ARG 78 - H TRP 72 far 0 100 0 - 7.0-12.9 QB TYR 52 - H ILE 100 far 0 75 0 - 7.1-9.5 QB TYR 52 - H ILE 400 far 0 75 0 - 8.8-13.1 HB3 TRP 72 - H TRP 372 far 0 100 0 - 8.8-14.5 QB TYR 52 - H ARG 103 far 0 80 0 - 9.9-12.7 Violated in 4 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.89: HB2 TRP 72 + H TRP 72 OK 89 100 100 89 2.7-3.4 3.9=62, 2646/315=32, 2647/291=18, 122/5.7=17...(10) QD ARG 123 - H ILE 100 far 2 90 3 - 3.6-9.6 QD ARG 123 - H ILE 400 far 0 90 0 - 4.8-13.3 QD ARG 123 - H ARG 103 far 0 94 0 - 5.8-11.2 QD ARG 123 - H ARG 403 far 0 94 0 - 8.2-16.9 HB2 TRP 72 - H TRP 372 far 0 100 0 - 9.8-13.6 Violated in 3 structures by 0.01 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 7 assignments used, quality = 0.96: H ALA 102 + H ARG 103 OK 96 98 100 98 2.1-3.1 458=81, 2.9/242=52, 3.6/244=28, 1211/3583=18...(16) H ALA 102 - H ILE 100 far 0 96 0 - 3.5-4.4 H GLY 106 - H ARG 103 far 0 99 0 - 4.8-5.6 H LEU 84 - H TRP 72 far 0 63 0 - 6.8-9.9 H LEU 84 - H TRP 372 far 0 63 0 - 7.3-12.4 H GLY 106 - H ILE 100 far 0 97 0 - 9.0-10.5 H GLY 106 - H ILE 400 far 0 97 0 - 9.1-25.8 Violated in 0 structures by 0.00 A. Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 1 out of 15 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 99 1.9-2.3 454=84, 474/3.0=34, 1136/3495=27, 1677/1674=21...(18) H GLN 101 - H ARG 103 far 0 92 0 - 3.5-4.4 H GLY 127 - H ILE 100 far 0 83 0 - 6.6-16.8 H GLY 127 - H ARG 103 far 0 79 0 - 6.6-17.6 H LEU 68 - H TRP 72 far 0 90 0 - 7.6-8.7 H GLN 59 - H ILE 400 far 0 83 0 - 8.0-13.4 H GLN 101 - H ARG 403 far 0 92 0 - 8.7-23.1 H GLN 101 - H ILE 400 far 0 95 0 - 9.1-20.2 H ALA 116 - H ARG 403 far 0 98 0 - 9.1-20.3 H ALA 116 - H ILE 400 far 0 100 0 - 9.6-17.9 H ALA 116 - H ARG 103 far 0 98 0 - 9.7-13.6 H LEU 68 - H TRP 372 far 0 90 0 - 9.8-13.9 H LEU 89 - H TRP 72 far 0 90 0 - 9.8-13.3 H GLN 59 - H ILE 100 far 0 83 0 - 9.9-14.5 H GLN 59 - H ARG 103 far 0 79 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.13 A increased from 2.95 A): 3 out of 37 assignments used, quality = 0.99: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 1.7-3.0 1674=51, 422/3.0=49, 2.1/3495=45, 3.2/233=41...(18) QQG VAL 104 + H ARG 103 OK 38 81 48 99 2.9-4.2 3.2/486=45, 4.5/239=29, 3501/3522=28, 1211/458=27...(19) QD1 ILE 100 + H ILE 100 OK 22 97 23 99 1.7-3.9 2.1/233=54, 3488=49, 2.1/3492=46, 3.0/1674=36...(21) QD1 LEU 122 - H ARG 103 far 9 75 13 - 3.2-6.0 QD2 LEU 122 - H ARG 103 far 4 73 5 - 2.0-7.0 QD1 LEU 122 - H ILE 400 far 2 78 3 - 2.5-17.8 QD2 LEU 118 - H ARG 403 far 2 70 3 - 3.1-21.2 QD2 LEU 122 - H ILE 100 far 0 76 0 - 3.8-9.1 QD1 ILE 100 - H ARG 103 far 0 94 0 - 4.2-6.9 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.3-7.2 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.3-8.1 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.3-5.7 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.5-6.3 QG2 VAL 77 - H TRP 72 far 0 89 0 - 4.7-7.8 QD2 LEU 122 - H ILE 400 far 0 76 0 - 4.7-16.3 QD2 LEU 118 - H ILE 400 far 0 73 0 - 4.8-18.6 QQG VAL 104 - H ILE 400 far 0 85 0 - 5.1-15.8 QG1 VAL 77 - H TRP 72 far 0 83 0 - 5.5-7.0 HB3 LEU 96 - H ARG 103 far 0 57 0 - 5.6-9.2 QD2 LEU 86 - H TRP 72 far 0 90 0 - 5.7-9.3 QD1 ILE 100 - H ILE 400 far 0 97 0 - 5.7-13.0 QG1 VAL 77 - H TRP 372 far 0 83 0 - 6.2-8.6 QG2 ILE 100 - H ILE 400 far 0 98 0 - 6.5-14.5 QD1 LEU 122 - H ARG 403 far 0 75 0 - 6.7-20.4 QG2 VAL 77 - H TRP 372 far 0 89 0 - 7.1-9.9 QD2 LEU 118 - H ARG 103 far 0 70 0 - 7.2-10.2 QQG VAL 104 - H ARG 403 far 0 81 0 - 7.5-17.9 QD1 ILE 100 - H ARG 403 far 0 94 0 - 7.6-15.6 QD2 LEU 122 - H ARG 403 far 0 73 0 - 8.5-20.2 QD2 LEU 86 - H TRP 372 far 0 90 0 - 8.5-12.4 HB3 LEU 96 - H ILE 400 far 0 60 0 - 8.6-18.9 QG2 ILE 100 - H ARG 403 far 0 96 0 - 8.7-17.3 QD2 LEU 118 - H ILE 100 far 0 73 0 - 9.0-12.1 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.2-11.8 QG1 VAL 88 - H TRP 372 far 0 77 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.97: HG13 ILE 100 + H ILE 100 OK 97 100 98 100 1.5-3.5 3490=70, 1.8/3492=62, 2.1/3488=56, 2.9/3495=48...(18) ?HB3 LEU 73 - H TRP 72 poor 19 85 23 - 3.5-4.8 HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.3-6.7 HG3 LYS 80 - H TRP 372 far 0 89 0 - 5.6-15.5 HG3 LYS 80 - H TRP 72 far 0 89 0 - 7.3-15.3 HG13 ILE 100 - H ILE 400 far 0 100 0 - 8.5-17.9 HG13 ILE 100 - H ARG 403 far 0 98 0 - 9.2-21.0 Violated in 1 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 = 0.28: QD1 LEU 96 + H ILE 100 OK 28 92 30 100 3.6-6.5 1140/454=52, 2.1/284=52, 3463/3495=49, 3468/3492=46...(18) QD1 LEU 96 - H ARG 103 far 13 89 15 - 4.0-6.7 QD1 LEU 96 - H ILE 400 far 0 92 0 - 7.4-16.0 QD1 LEU 96 - H ARG 403 far 0 89 0 - 9.9-18.5 Violated in 13 structures by 0.79 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 3.06 A increased from 2.88 A): 1 out of 23 assignments used, quality = 0.79: HG2 ARG 103 + H ARG 103 OK 79 87 93 98 1.8-3.6 2.9/3568=41, 2.9/3566=39, 1.8/3562=38, 3.9/239=35...(16) HB ILE 100 - H ILE 100 far 0 100 0 - 3.6-3.7 HG LEU 84 - H TRP 372 far 0 90 0 - 4.2-11.0 HB ILE 100 - H ARG 103 far 0 99 0 - 4.2-6.0 HG LEU 84 - H TRP 72 far 0 90 0 - 4.3-10.5 HB3 ARG 74 - H TRP 72 far 0 71 0 - 4.3-6.4 HG2 ARG 103 - H ILE 100 far 0 90 0 - 4.5-6.3 HG2 ARG 123 - H ILE 100 far 0 100 0 - 4.5-11.0 HG LEU 87 - H TRP 72 far 0 87 0 - 5.5-8.3 HB3 ARG 124 - H ILE 100 far 0 87 0 - 5.7-12.2 HB3 ARG 124 - H ARG 103 far 0 83 0 - 5.7-15.1 HB ILE 100 - H ILE 400 far 0 100 0 - 5.7-18.0 HG2 ARG 123 - H ILE 400 far 0 100 0 - 5.9-15.9 HG2 ARG 123 - H ARG 103 far 0 98 0 - 7.2-12.8 HB3 ARG 74 - H TRP 372 far 0 71 0 - 7.5-10.7 HG LEU 87 - H TRP 372 far 0 87 0 - 7.8-10.2 HG2 ARG 123 - H ARG 403 far 0 98 0 - 8.2-20.1 HG LEU 86 - H TRP 72 far 0 84 0 - 8.2-11.3 HG2 ARG 103 - H ILE 400 far 0 90 0 - 8.7-22.2 HB3 ARG 124 - H ILE 400 far 0 87 0 - 8.9-22.1 HB3 GLU 41 - H TRP 72 far 0 67 0 - 9.5-11.6 HG LEU 86 - H TRP 372 far 0 84 0 - 9.7-14.4 HB ILE 100 - H ARG 403 far 0 99 0 - 9.8-21.1 Violated in 3 structures by 0.10 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.53 A increased from 3.14 A): 2 out of 15 assignments used, quality = 0.99: HG12 ILE 100 + H ILE 100 OK 97 100 98 100 1.5-3.6 3492=80, 1.8/233=73, 2.1/3488=57, 2.9/3495=49...(19) QG ARG 74 + H TRP 72 OK 53 89 85 69 2.3-3.7 4.3/291=29, 1265/2671=25, 2655/6.8=13, 6.6/315=10...(8) ?HB3 LEU 73 - H TRP 72 poor 9 41 23 - 3.5-4.8 QB ALA 43 - H TRP 72 far 1 51 3 - 3.7-5.4 HB3 LEU 122 - H ARG 103 far 0 93 0 - 4.4-9.6 HG12 ILE 100 - H ARG 103 far 0 98 0 - 4.4-6.3 QG ARG 66 - H TRP 372 far 0 85 0 - 4.8-12.2 HB3 LEU 122 - H ILE 400 far 0 96 0 - 5.6-21.9 HB3 LEU 122 - H ILE 100 far 0 96 0 - 6.6-9.9 HG12 ILE 100 - H ILE 400 far 0 100 0 - 7.3-17.8 QG ARG 66 - H TRP 72 far 0 85 0 - 7.7-11.0 QG ARG 74 - H TRP 372 far 0 89 0 - 7.9-9.5 HG12 ILE 100 - H ARG 403 far 0 98 0 - 9.7-20.8 HB3 LEU 122 - H ARG 403 far 0 93 0 - 9.8-25.3 Violated in 0 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 1 out of 7 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 - H ARG 103 far 12 98 13 - 2.7-4.2 HD2 PRO 75 - H TRP 72 far 6 78 8 - 2.8-7.0 HD2 PRO 75 - H TRP 372 far 0 78 0 - 4.4-8.2 HA ILE 100 - H ILE 400 far 0 100 0 - 6.6-20.1 HB3 SER 79 - H TRP 72 far 0 73 0 - 8.7-13.4 HB3 SER 79 - H TRP 372 far 0 73 0 - 9.5-16.6 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 17 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36, 3.0/3566=35, 3.6/486=34...(13) HA GLU 99 - H ILE 100 far 0 87 0 - 3.4-3.6 HA PRO 98 - H ILE 100 far 0 97 0 - 3.7-5.1 HA GLU 99 - H ARG 103 far 0 90 0 - 4.0-6.2 HA PRO 98 - H ARG 103 far 0 99 0 - 4.2-6.4 HA LEU 118 - H ARG 403 far 0 71 0 - 4.4-23.1 HA LEU 118 - H ILE 400 far 0 68 0 - 4.7-19.4 HA PRO 98 - H ARG 403 far 0 99 0 - 6.2-26.2 HA GLU 76 - H TRP 372 far 0 60 0 - 6.3-12.8 HA GLU 76 - H TRP 72 far 0 60 0 - 6.6-11.8 HA ARG 103 - H ILE 100 far 0 89 0 - 6.8-8.2 HA PRO 98 - H ILE 400 far 0 97 0 - 6.9-23.3 HA LEU 118 - H ARG 103 far 0 71 0 - 7.7-11.8 HA GLU 99 - H ARG 403 far 0 90 0 - 8.6-26.2 HA LEU 118 - H ILE 100 far 0 68 0 - 9.0-13.3 HA ARG 103 - H ILE 400 far 0 89 0 - 9.3-24.6 HA LEU 86 - H TRP 72 far 0 68 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 2 out of 16 assignments used, quality = 0.54: QD ARG 103 + H ARG 103 OK 40 99 40 100 2.6-4.5 2.5/235=65, 3552/3.0=47, 3.3/3568=45, 3.3/3566=44...(18) HD3 PRO 97 + H ILE 100 OK 24 99 25 98 3.4-4.7 2.3/3418=41, 3.0/246=41, 2728/3488=39, 1614/4.0=27...(15) HA LEU 73 - H TRP 72 far 0 95 0 - 4.3-4.6 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.4-7.0 QD ARG 103 - H ILE 100 far 0 97 0 - 4.6-7.7 QD ARG 124 - H ARG 103 far 0 89 0 - 4.9-14.9 HD2 ARG 70 - H TRP 372 far 0 90 0 - 5.4-7.4 QD ARG 103 - H ILE 400 far 0 97 0 - 6.0-21.2 HA LEU 73 - H TRP 372 far 0 95 0 - 6.1-11.5 QD ARG 124 - H ILE 100 far 0 85 0 - 6.4-12.8 HD3 PRO 97 - H ARG 103 far 0 100 0 - 6.9-8.4 QD ARG 124 - H ILE 400 far 0 85 0 - 7.5-21.2 HD3 PRO 97 - H ILE 400 far 0 99 0 - 8.4-17.1 QD ARG 46 - H TRP 72 far 0 82 0 - 8.6-11.9 QD ARG 103 - H ARG 403 far 0 99 0 - 9.4-24.9 HD3 PRO 97 - H ARG 403 far 0 100 0 - 9.6-19.9 Violated in 13 structures by 0.09 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 33 assignments used, quality = 0.00: HG LEU 122 + H ILE 400 far 0 83 0 - 3.5-19.5 QB ARG 123 + H ILE 100 far 0 77 0 - 3.6-10.3 QB ARG 70 + H TRP 72 far 0 60 0 - 3.8-4.6 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.2-5.2 HB VAL 104 + H ARG 103 far 0 95 0 - 4.3-6.2 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.4-5.3 QB ARG 70 + H TRP 372 far 0 60 0 - 4.6-7.6 HG LEU 122 + H ARG 103 far 0 87 0 - 4.9-9.1 HB3 GLU 125 + H ILE 100 far 0 85 0 - 5.3-13.0 HG LEU 122 + H ILE 100 far 0 83 0 - 5.5-9.7 QB ARG 123 + H ILE 400 far 0 77 0 - 5.7-15.7 HB3 GLU 125 + H ARG 103 far 0 89 0 - 5.7-13.2 QB ARG 123 + H ARG 103 far 0 81 0 - 5.9-12.1 HB3 PRO 126 + H ILE 100 far 0 57 0 - 5.9-16.6 HB3 GLU 81 + H TRP 72 far 0 87 0 - 6.1-15.8 HB VAL 104 + H ILE 100 far 0 92 0 - 6.1-9.1 HG LEU 118 + H ARG 403 far 0 87 0 - 6.1-23.2 HG LEU 118 + H ILE 400 far 0 83 0 - 6.6-19.9 HB3 PRO 126 + H ARG 103 far 0 60 0 - 6.9-17.7 HB VAL 104 + H ILE 400 far 0 92 0 - 7.3-21.8 HG LEU 118 + H ARG 103 far 0 87 0 - 7.3-11.1 QB ARG 123 + H ARG 403 far 0 81 0 - 7.5-19.6 HB3 GLU 81 + H TRP 372 far 0 87 0 - 7.6-17.4 HB2 LEU 93 + H ARG 103 far 0 78 0 - 7.8-12.9 HG LEU 122 + H ARG 403 far 0 87 0 - 7.8-23.4 HB3 GLN 101 + H ARG 403 far 0 100 0 - 8.1-24.9 QB ARG 46 + H TRP 72 far 0 55 0 - 8.4-10.9 HB3 GLN 101 + H ILE 400 far 0 99 0 - 8.4-21.9 HB3 GLU 125 + H ILE 400 far 0 85 0 - 8.6-22.1 HG LEU 118 + H ILE 100 far 0 83 0 - 8.8-12.5 HB2 GLU 53 + H ILE 100 far 0 77 0 - 8.9-13.8 HB2 LEU 93 + H ILE 100 far 0 75 0 - 9.1-13.7 HB VAL 104 + H ARG 403 far 0 95 0 - 9.1-24.9 Violated in 20 structures by 0.71 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 14 assignments used, quality = 0.96: QB ALA 102 + H ARG 103 OK 96 100 98 98 2.2-2.9 1794=79, 2.9/230=46, 3558/3.0=31, 5.0/244=17...(16) HB3 LEU 118 - H ILE 400 far 0 73 0 - 3.6-21.3 QB ALA 102 - H ILE 100 far 0 98 0 - 4.2-5.2 HB3 LEU 118 - H ARG 403 far 0 76 0 - 4.3-24.9 QB ALA 55 - H ILE 400 far 0 95 0 - 5.1-14.6 HB3 LEU 118 - H ARG 103 far 0 76 0 - 5.7-10.0 QB ALA 55 - H ARG 403 far 0 97 0 - 6.9-16.5 QB ALA 42 - H TRP 72 far 0 95 0 - 7.6-9.5 HB3 LEU 118 - H ILE 100 far 0 73 0 - 8.0-12.8 QB ALA 55 - H ILE 100 far 0 95 0 - 8.8-12.3 QB ALA 102 - H ARG 403 far 0 100 0 - 9.2-23.5 QB ALA 102 - H ILE 400 far 0 98 0 - 9.7-21.0 Violated in 0 structures by 0.00 A. Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 1 out of 15 assignments used, quality = 0.93: QG GLU 99 + H ILE 100 OK 93 93 100 99 1.6-2.4 2.1/3453=62, 3450=55, 416/3.6=46, 1192/224=37...(17) HG2 GLN 101 - H ILE 100 far 4 78 5 - 3.5-6.7 HB2 LEU 87 - H TRP 72 far 0 58 0 - 5.0-8.8 HG2 GLN 101 - H ARG 103 far 0 75 0 - 5.6-6.5 QG GLU 99 - H ARG 103 far 0 90 0 - 5.6-6.4 HG2 GLU 67 - H TRP 372 far 0 65 0 - 7.9-15.3 HG3 GLU 60 - H ILE 400 far 0 100 0 - 8.0-15.1 HG2 GLU 67 - H TRP 72 far 0 65 0 - 8.6-11.2 HG3 GLU 60 - H ARG 403 far 0 99 0 - 8.6-18.0 QG GLU 99 - H ILE 400 far 0 93 0 - 8.7-17.3 QG GLU 99 - H ARG 403 far 0 90 0 - 9.0-20.4 HG2 GLN 101 - H ILE 400 far 0 78 0 - 9.1-21.6 HB VAL 88 - H TRP 72 far 0 49 0 - 9.1-13.7 HB2 LEU 87 - H TRP 372 far 0 58 0 - 9.5-11.2 HG2 GLN 101 - H ARG 403 far 0 75 0 - 9.7-24.3 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 5 assignments used, quality = 0.94: HA GLN 101 + H ARG 103 OK 94 97 98 100 3.5-4.5 3522=89, 3.6/230=72, 738/486=63, 5.0/242=49...(14) HA GLN 101 - H ILE 100 far 0 94 0 - 4.7-4.9 HA GLN 101 - H ILE 400 far 0 94 0 - 8.2-20.8 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.6-11.3 HD3 PRO 109 - H ARG 403 far 0 65 0 - 10.0-29.0 Violated in 1 structures by 0.03 A. Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 0 out of 29 assignments used, quality = 0.00: HD2 PRO 97 + H ILE 100 far 2 97 3 - 3.7-5.7 HD3 PRO 98 + H ARG 403 far 2 97 3 - 3.5-25.6 QA GLY 128 + H ARG 103 far 2 93 3 - 4.1-18.0 HD3 PRO 98 + H ILE 400 far 0 94 0 - 4.6-23.2 HA VAL 104 + H ARG 103 far 0 65 0 - 4.9-5.3 HD3 PRO 98 + H ILE 100 far 0 94 0 - 5.3-6.2 HA GLU 81 + H TRP 72 far 0 91 0 - 5.5-14.8 HD2 PRO 126 + H ARG 103 far 0 100 0 - 6.1-15.1 HA VAL 104 + H ILE 400 far 0 62 0 - 6.1-22.2 HD3 PRO 58 + H ILE 100 far 0 96 0 - 6.3-13.2 QA GLY 128 + H ILE 100 far 0 90 0 - 6.3-18.6 HD3 PRO 58 + H ILE 400 far 0 96 0 - 6.4-10.7 HA GLU 81 + H TRP 372 far 0 91 0 - 6.5-15.5 HA GLU 54 + H ILE 400 far 0 97 0 - 6.6-13.4 HD2 PRO 126 + H ILE 100 far 0 99 0 - 6.7-14.0 HA GLU 54 + H ILE 100 far 0 97 0 - 6.8-10.3 HD2 PRO 97 + H ILE 400 far 0 97 0 - 7.0-17.3 HA ARG 66 + H TRP 72 far 0 65 0 - 7.4-9.7 HD2 PRO 97 + H ARG 103 far 0 99 0 - 7.5-9.8 HD3 PRO 98 + H ARG 103 far 0 97 0 - 7.6-9.4 HD3 PRO 58 + H ARG 403 far 0 98 0 - 7.7-13.9 HA ARG 66 + H TRP 372 far 0 65 0 - 7.8-14.0 HD3 PRO 58 + H ARG 103 far 0 98 0 - 7.9-16.2 HD2 PRO 40 + H TRP 72 far 0 72 0 - 8.0-10.7 QA GLY 128 + H ARG 403 far 0 93 0 - 8.1-30.1 HA VAL 104 + H ARG 403 far 0 65 0 - 8.1-25.8 HA VAL 104 + H ILE 100 far 0 62 0 - 8.1-9.3 QA GLY 128 + H ILE 400 far 0 90 0 - 8.9-25.7 HD2 PRO 97 + H ARG 403 far 0 99 0 - 9.0-19.7 Violated in 20 structures by 0.25 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 99 3.0-3.7 2.3/3418=63, 3416=45, 2.3/3419=44, 3395/233=36...(15) HB2 CYS 69 - H TRP 72 far 0 95 0 - 4.8-6.1 HD3 ARG 44 - H TRP 72 far 0 94 0 - 4.9-8.4 HB2 PRO 97 - H ILE 400 far 0 77 0 - 6.0-20.7 HB2 PRO 97 - H ARG 403 far 0 81 0 - 6.9-23.4 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.1-8.5 HD3 ARG 44 - H TRP 372 far 0 94 0 - 7.4-15.3 HB2 CYS 69 - H TRP 372 far 0 95 0 - 7.8-12.3 HG2 MET 83 - H TRP 72 far 0 92 0 - 8.1-9.6 HG2 MET 83 - H TRP 372 far 0 92 0 - 8.9-13.2 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 far 15 100 15 - 4.0-5.5 HD2 ARG 66 + H TRP 372 far 0 76 0 - 4.7-13.6 HD2 ARG 66 + H TRP 72 far 0 76 0 - 8.6-12.9 HA CYS 69 + H TRP 372 far 0 100 0 - 9.8-13.6 Violated in 18 structures by 0.76 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 9 87 10 - 3.5-13.7 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 4.8-7.7 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 372 far 0 73 0 - 5.5-14.2 H TRP 72 - HE1 TRP 72 far 0 73 0 - 5.8-6.7 HH2 TRP 72 - HE1 TRP 372 far 0 63 0 - 6.6-14.6 HZ2 TRP 72 - HE1 TRP 372 far 0 100 0 - 7.1-17.0 QE PHE 47 - HE1 TRP 372 far 0 100 0 - 7.1-15.6 H GLU 67 - HE1 TRP 72 far 0 87 0 - 8.2-12.9 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 H LEU 86 - HE1 TRP 72 far 5 95 5 - 3.9-6.9 HZ PHE 47 - HE1 TRP 72 far 0 100 0 - 5.1-8.8 HZ PHE 47 - HE1 TRP 372 far 0 100 0 - 9.1-18.0 HD1 TRP 72 - HE1 TRP 372 far 0 100 0 - 9.5-19.3 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 = 0.29: HA LEU 87 + HE1 TRP 72 OK 29 85 35 98 1.9-7.5 121/2.8=77, 120/5.0=64, 6.3/259=28, 6.1/255=26...(7) HA LEU 87 - HE1 TRP 372 far 0 85 0 - 6.8-14.6 HA PRO 38 - HE1 TRP 72 far 0 99 0 - 9.5-13.9 Violated in 8 structures by 0.66 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 2 out of 7 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 89 93 100 95 4.7-4.8 5.3=71, 220/2.6=47, 2633/258=38, 7.3/262=23...(7) QB PRO 40 + HE1 TRP 72 OK 87 95 95 96 2.5-4.6 1567/2.6=68, ~221=53, ~51=48, ~222=42...(8) HA ARG 44 - HE1 TRP 72 far 2 90 3 - 4.5-7.1 HD3 ARG 78 - HE1 TRP 72 far 0 76 0 - 6.9-13.7 HA ARG 44 - HE1 TRP 372 far 0 90 0 - 7.3-19.6 HB3 TRP 72 - HE1 TRP 372 far 0 93 0 - 8.2-18.2 QB PRO 40 - HE1 TRP 372 far 0 95 0 - 9.8-18.5 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 7 assignments used, quality = 0.00: HB2 LEU 87 + HE1 TRP 72 poor 11 57 20 - 2.7-9.5 HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 6.1-8.8 HB VAL 88 + HE1 TRP 72 far 0 68 0 - 7.0-13.3 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 7.0-15.9 HB2 LEU 87 + HE1 TRP 372 far 0 57 0 - 7.4-13.3 HB2 GLN 64 + HE1 TRP 372 far 0 93 0 - 9.1-17.0 HB VAL 88 + HE1 TRP 372 far 0 68 0 - 9.6-16.7 Violated in 13 structures by 0.93 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 2 out of 5 assignments used, quality = 0.82: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 99 1.8-4.1 ~185=55, 3.0/263=54, 3.6/256=52, 1836=51...(11) HB2 CYS 69 + HE1 TRP 72 OK 20 92 28 81 3.7-7.1 ~188=58, 200/5.0=30, 186/2.8=21, ~2549=11 HB2 CYS 69 - HE1 TRP 372 far 7 92 8 - 4.1-14.1 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 5.5-9.3 HD3 ARG 44 - HE1 TRP 372 far 0 78 0 - 6.7-19.4 Violated in 0 structures by 0.00 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 2 out of 7 assignments used, quality = 0.76: HB3 LEU 86 + HE1 TRP 72 OK 62 99 63 100 2.1-5.9 191/2.8=49, 3065/1791=45, 3.1/259=45, ~3081=41...(16) ?HB3 LEU 73 + HE1 TRP 72 OK 37 83 98 46 3.8-4.9 191/2.8=42, 3051/259=6 HB3 LEU 89 - HE1 TRP 72 far 0 97 0 - 5.4-10.7 HB3 LEU 65 - HE1 TRP 72 far 0 100 0 - 6.1-12.4 HB3 LEU 86 - HE1 TRP 372 far 0 99 0 - 7.3-17.7 HB3 LEU 65 - HE1 TRP 372 far 0 100 0 - 8.0-17.5 Violated in 0 structures by 0.00 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 10 assignments used, quality = 0.46: HB2 ARG 44 + HE1 TRP 72 OK 46 89 55 95 3.9-5.9 2.9/263=65, 3.6/1836=57, 1.8/261=46, 5.8/258=35 HG3 ARG 70 - HE1 TRP 372 lone 0 98 28 1 3.1-9.8 HB3 LEU 68 - HE1 TRP 372 far 0 100 0 - 6.2-18.0 HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 6.4-10.8 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 8.2-10.5 HG3 ARG 70 - HE1 TRP 72 far 0 98 0 - 8.5-10.5 HB2 ARG 44 - HE1 TRP 372 far 0 89 0 - 8.7-21.2 HB3 LYS 80 - HE1 TRP 72 far 0 81 0 - 8.8-14.4 Violated in 19 structures by 0.51 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 1 out of 10 assignments used, quality = 0.22: QB ALA 43 + HE1 TRP 72 OK 22 99 23 100 4.4-6.7 1651/2.6=93, 2633/5.3=54, 1630/5.3=54, 125/5.3=46...(8) QG ARG 66 - HE1 TRP 372 far 7 73 10 - 2.6-12.1 ?HB3 LEU 73 - HE1 TRP 72 lone 4 46 100 8 3.8-4.9 125/5.3=7 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 6.4-10.7 QG ARG 74 - HE1 TRP 372 far 0 60 0 - 6.4-13.1 QB ALA 43 - HE1 TRP 372 far 0 99 0 - 6.6-15.7 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.9-8.1 QG ARG 66 - HE1 TRP 72 far 0 73 0 - 7.0-12.4 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 8.0-12.3 Violated in 20 structures by 0.88 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 5.05 A increased from 4.48 A): 2 out of 10 assignments used, quality = 0.77: QD2 LEU 86 + HE1 TRP 72 OK 67 100 68 100 1.7-5.9 193/2.8=58, ~3081=52, 2.1/264=42, 3.1/255=42...(15) ?HB3 LEU 73 + HE1 TRP 72 OK 30 100 98 31 3.8-4.9 193/2.8=30 QG1 VAL 88 - HE1 TRP 72 far 0 95 0 - 6.3-10.6 QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 7.0-10.4 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.1-10.4 QD2 LEU 86 - HE1 TRP 372 far 0 100 0 - 7.8-13.9 QG1 VAL 88 - HE1 TRP 372 far 0 95 0 - 8.5-14.6 QG1 VAL 77 - HE1 TRP 372 far 0 98 0 - 8.6-12.7 QG2 VAL 77 - HE1 TRP 372 far 0 99 0 - 9.9-14.4 Violated in 0 structures by 0.00 A. Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 5.11 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.84: ?HB3 LEU 73 + HE1 TRP 72 OK 63 91 98 71 3.8-4.9 194/2.8=54, 2650/8.8=36 QD1 LEU 86 + HE1 TRP 72 OK 57 92 63 100 2.4-5.3 3081/2.8=71, 2.1/259=54, 2.1/264=43, 3.1/255=42...(14) QD1 LEU 86 - HE1 TRP 372 far 0 92 0 - 6.9-15.6 Violated in 0 structures by 0.00 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 5.07 A increased from 4.77 A): 2 out of 7 assignments used, quality = 0.55: HB3 ARG 44 + HE1 TRP 72 OK 36 100 38 97 3.4-6.5 1.8/256=77, 2.9/263=63, 3.6/1836=54, 5.8/258=34 ?HB3 LEU 73 + HE1 TRP 72 OK 30 41 98 75 3.8-4.9 195/2.8=32, 210/5.3=22, 206/5.0=17, 217/5.9=14...(8) QD1 LEU 73 - HE1 TRP 72 far 7 98 8 - 5.0-6.9 QD1 LEU 73 - HE1 TRP 372 far 0 98 0 - 6.1-10.3 HB3 ARG 44 - HE1 TRP 372 far 0 100 0 - 9.1-21.8 QD2 LEU 62 - HE1 TRP 72 far 0 100 0 - 9.9-15.1 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 = 0.92: QD2 LEU 73 + HE1 TRP 72 OK 92 100 93 100 4.1-5.8 1791=99, 198/2.8=81, 207/5.0=55, 218/5.9=45...(17) QD2 LEU 73 - HE1 TRP 372 far 7 100 8 - 5.7-10.6 Violated in 4 structures by 0.04 A. Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.99: HG3 ARG 44 + HE1 TRP 72 OK 99 100 100 100 2.3-4.4 2.9/256=73, 3.0/1836=67, ~185=53, 2.9/261=42...(11) HG3 ARG 44 - HE1 TRP 372 far 0 100 0 - 7.4-20.6 Violated in 0 structures by 0.00 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 2 out of 15 assignments used, quality = 0.66: HG LEU 86 + HE1 TRP 72 OK 45 90 50 99 3.1-6.0 2.1/259=51, ~3081=50, 3.0/255=41, ~193=37...(13) HB2 LEU 86 + HE1 TRP 72 OK 39 71 55 100 2.8-6.4 1.8/255=49, 3.1/259=44, ~3081=40, ~191=35...(15) HG LEU 87 - HE1 TRP 72 poor 19 85 23 - 2.3-8.6 HB3 GLU 41 - HE1 TRP 72 far 17 99 18 - 3.9-6.2 QE MET 83 - HE1 TRP 72 far 2 90 3 - 5.2-7.4 HG LEU 87 - HE1 TRP 372 far 0 85 0 - 5.9-12.4 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 6.8-10.5 HG LEU 86 - HE1 TRP 372 far 0 90 0 - 7.0-19.0 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 7.0-11.7 HB2 LEU 86 - HE1 TRP 372 far 0 71 0 - 7.3-18.7 HB3 ARG 74 - HE1 TRP 372 far 0 99 0 - 8.4-14.4 HG LEU 84 - HE1 TRP 372 far 0 60 0 - 8.9-12.4 HG2 ARG 78 - HE1 TRP 72 far 0 81 0 - 9.0-11.9 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 9.4-10.9 QE MET 83 - HE1 TRP 372 far 0 90 0 - 9.6-13.0 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 6 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.4-3.6 3.5=100 QB PRO 40 - HE22 GLN 371 far 0 76 0 - 6.1-17.3 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 6.3-9.3 HA ARG 44 - HE22 GLN 371 far 0 83 0 - 6.7-19.9 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 8.6-11.2 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.5-13.3 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 6 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-2.6 3.5=100 QB PRO 40 - HE21 GLN 371 far 0 76 0 - 5.1-15.9 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 5.2-8.5 HA ARG 44 - HE21 GLN 371 far 0 83 0 - 6.4-18.2 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 8.0-10.7 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.3-12.6 Violated in 0 structures by 0.00 A. Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 4.18 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 2.7-4.1 3.5=100 HG2 GLU 81 - HE22 GLN 371 far 12 99 13 - 3.7-23.1 QG GLN 82 - HE22 GLN 371 far 0 81 0 - 6.5-20.1 HG2 GLU 81 - HE22 GLN 71 far 0 99 0 - 7.8-21.7 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.75 A increased from 4.00 A): 1 out of 7 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 2.0-4.9 2467=100, 270/1.7=94, ~2473=70, 2452/3.5=49...(7) HG3 GLU 85 - HE22 GLN 371 far 0 100 0 - 5.9-20.4 HG2 PRO 40 - HE22 GLN 371 far 0 96 0 - 6.0-20.2 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 6.9-11.8 HB2 LEU 89 - HE22 GLN 371 far 0 97 0 - 9.6-21.0 HG3 GLU 76 - HE22 GLN 71 far 0 60 0 - 9.6-17.3 HG3 GLU 76 - HE22 GLN 371 far 0 60 0 - 9.7-15.7 Violated in 2 structures by 0.01 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 2.1-3.5 3.5=100 HG2 GLU 81 - HE21 GLN 371 far 0 95 0 - 4.1-21.9 HG2 GLU 81 - HE21 GLN 71 far 0 95 0 - 6.4-20.2 QG GLN 82 - HE21 GLN 371 far 0 92 0 - 6.7-18.9 QG GLN 82 - HE21 GLN 71 far 0 92 0 - 8.8-16.4 Violated in 0 structures by 0.00 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 4.03 A increased from 3.80 A): 1 out of 9 assignments used, quality = 0.99: HG3 GLU 67 + HE21 GLN 71 OK 99 100 100 99 2.0-4.1 2469=84, 1.8/2473=75, 2467/1.7=59, 2452/3.5=34...(7) HG3 GLU 85 - HE21 GLN 371 far 0 100 0 - 5.6-18.7 HG2 PRO 40 - HE21 GLN 371 far 0 96 0 - 5.8-19.0 HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.2-11.0 HG3 GLU 76 - HE21 GLN 371 far 0 60 0 - 8.3-14.7 HG3 GLU 85 - HE21 GLN 71 far 0 100 0 - 8.4-15.4 HB2 LEU 89 - HE21 GLN 371 far 0 97 0 - 8.8-19.2 HG3 GLU 67 - HE21 GLN 371 far 0 100 0 - 9.6-18.3 HG3 GLU 76 - HE21 GLN 71 far 0 60 0 - 9.7-16.4 Violated in 3 structures by 0.01 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 5 assignments used, quality = 0.99: HG2 GLN 71 + H GLN 71 OK 99 99 100 100 1.6-2.2 2624=78, 2.5/275=66, 1.8/272=65, 1355/2.9=46...(11) QB PRO 40 - H GLN 371 far 0 76 0 - 5.2-13.7 HA ARG 44 - H GLN 71 far 0 83 0 - 5.4-8.2 QB PRO 40 - H GLN 71 far 0 76 0 - 7.0-8.7 HA ARG 44 - H GLN 371 far 0 83 0 - 8.5-16.4 Violated in 0 structures by 0.00 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 1 out of 5 assignments used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 1.8-3.4 2628=79, 1.8/271=79, 2.5/275=72, 1348/2.9=32...(9) HG2 GLU 81 - H GLN 371 far 0 85 0 - 5.6-18.7 HG2 GLU 81 - H GLN 71 far 0 85 0 - 5.8-16.8 QG GLN 82 - H GLN 371 far 0 98 0 - 7.8-16.4 QG GLN 82 - H GLN 71 far 0 98 0 - 8.4-13.5 Violated in 0 structures by 0.00 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 6 assignments used, quality = 0.24: HD3 ARG 70 + H GLN 71 OK 24 97 25 99 2.2-6.4 3.2/276=79, 1.8/274=57, ~2592=44, 1188/3.6=36...(9) HD3 PRO 75 - H GLN 71 far 9 71 13 - 4.7-8.0 HD3 PRO 75 - H GLN 371 far 4 71 5 - 4.6-10.3 HD3 ARG 70 - H GLN 371 far 0 97 0 - 5.1-10.0 HD2 ARG 44 - H GLN 371 far 0 57 0 - 5.5-15.4 HD2 ARG 44 - H GLN 71 far 0 57 0 - 6.1-9.9 Violated in 13 structures by 0.69 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 5.33 A increased from 4.49 A): 1 out of 7 assignments used, quality = 0.79: HD2 ARG 70 + H GLN 71 OK 79 81 98 100 2.2-5.4 1.8/273=96, 3.2/276=94, 2592/2.9=66, 6.3=60...(10) HB2 PHE 47 - H GLN 71 far 4 73 5 - 5.5-10.6 HA LEU 73 - H GLN 371 far 0 93 0 - 5.7-11.1 HD2 ARG 70 - H GLN 371 far 0 81 0 - 6.5-10.0 HA LEU 73 - H GLN 71 far 0 93 0 - 7.0-7.7 QD ARG 46 - H GLN 71 far 0 100 0 - 7.6-10.8 HB2 PHE 47 - H GLN 371 far 0 73 0 - 9.8-16.9 Violated in 2 structures by 0.01 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 11 assignments used, quality = 0.97: QB GLN 71 + H GLN 71 OK 97 97 100 100 2.1-2.9 3.1=93, 2.5/271=49, 2.5/272=45, 3.9/225=31...(13) QB GLU 67 - H GLN 71 far 0 98 0 - 3.6-6.6 HG3 PRO 40 - H GLN 371 far 0 83 0 - 6.0-16.5 QB GLU 67 - H GLN 371 far 0 98 0 - 6.8-12.0 QB GLU 85 - H GLN 71 far 0 99 0 - 7.0-12.1 QB GLU 85 - H GLN 371 far 0 99 0 - 7.3-12.8 HG3 MET 83 - H GLN 71 far 0 85 0 - 7.9-11.9 HG3 MET 83 - H GLN 371 far 0 85 0 - 8.3-12.5 HB3 GLN 64 - H GLN 71 far 0 97 0 - 8.3-12.7 QG GLU 90 - H GLN 71 far 0 98 0 - 9.6-13.0 HG3 PRO 40 - H GLN 71 far 0 83 0 - 10.0-12.0 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 10 assignments used, quality = 0.68: QB ARG 70 + H GLN 71 OK 68 71 100 95 1.8-3.0 4.0=57, 3.3/222=43, 3.2/273=33, 3.2/274=23...(11) QG PRO 75 - H GLN 371 poor 18 89 20 - 2.7-9.1 QG PRO 75 - H GLN 71 far 4 89 5 - 3.4-9.2 HB2 GLU 81 - H GLN 371 far 0 97 0 - 3.8-18.0 HB2 GLU 81 - H GLN 71 far 0 97 0 - 4.1-17.3 QB ARG 70 - H GLN 371 far 0 71 0 - 6.4-7.8 QB GLU 76 - H GLN 371 far 0 95 0 - 6.5-11.4 QB GLU 76 - H GLN 71 far 0 95 0 - 6.7-11.8 QB GLN 82 - H GLN 371 far 0 100 0 - 8.2-16.2 QB GLN 82 - H GLN 71 far 0 100 0 - 8.8-14.3 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 1 out of 9 assignments used, quality = 0.41: QD1 LEU 84 + H GLN 371 OK 41 93 45 97 1.7-8.4 4322=75, 2.3/285=47, 3006/2.9=34, 2574/5.5=25...(10) QD1 LEU 87 - H GLN 71 far 14 93 15 - 4.0-7.5 QD1 LEU 84 - H GLN 71 far 14 93 15 - 4.5-8.0 QD1 LEU 87 - H GLN 371 far 5 93 5 - 4.5-9.0 QD1 LEU 65 - H GLN 71 far 0 100 0 - 6.8-10.1 QD1 LEU 65 - H GLN 371 far 0 100 0 - 8.7-13.3 QD2 LEU 89 - H GLN 371 far 0 90 0 - 9.9-16.1 Violated in 11 structures by 1.79 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 0 out of 6 assignments used, quality = 0.00: QD2 LEU 87 - H GLN 371 far 3 60 5 - 4.2-8.0 QD2 LEU 87 - H GLN 71 lone 2 60 50 5 3.9-6.5 3114/5.0=5 QD2 LEU 68 - H GLN 71 far 0 100 0 - 5.1-7.1 HG LEU 65 - H GLN 71 far 0 99 0 - 8.1-11.7 Violated in 5 structures by 0.07 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 1.8-3.9 3.9=100 QB GLU 67 + HE21 GLN 71 OK 41 98 43 97 1.9-5.5 2.5/270=64, 2.5/2473=63, ~2467=36, ~268=36...(8) QB GLU 85 - HE21 GLN 371 far 0 99 0 - 5.6-15.9 HG3 PRO 40 - HE21 GLN 371 far 0 83 0 - 6.7-19.0 HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.6-10.8 QB GLU 67 - HE21 GLN 371 far 0 98 0 - 8.0-14.7 QB GLU 85 - HE21 GLN 71 far 0 99 0 - 8.4-14.2 HG3 MET 83 - HE21 GLN 371 far 0 85 0 - 8.9-15.6 QB GLN 71 - HE21 GLN 371 far 0 97 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.36 A increased from 4.11 A): 2 out of 8 assignments used, quality = 0.98: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.2-4.1 3.9=100 QB GLU 67 + HE22 GLN 71 OK 39 98 40 98 2.2-6.5 2.5/2467=61, ~270=52, ~2473=51, ~2469=49...(8) QB GLU 85 - HE22 GLN 371 far 0 99 0 - 6.6-17.1 HG3 PRO 40 - HE22 GLN 371 far 0 83 0 - 6.9-20.0 HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.3-11.3 HG3 MET 83 - HE22 GLN 371 far 0 85 0 - 9.3-17.0 QB GLU 67 - HE22 GLN 371 far 0 98 0 - 9.4-16.2 QB GLU 85 - HE22 GLN 71 far 0 99 0 - 10.0-15.7 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 6 assignments used, quality = 0.92: QD2 LEU 68 + HE22 GLN 71 OK 92 100 98 95 2.0-4.8 282/1.7=71, 2507/3.5=64, 2451/2467=43, 2463/280=10 QD2 LEU 87 - HE22 GLN 371 far 0 60 0 - 6.5-11.6 QD2 LEU 87 - HE22 GLN 71 far 0 60 0 - 6.9-10.2 HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.1-12.7 Violated in 1 structures by 0.01 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 6 assignments used, quality = 0.99: QD2 LEU 68 + HE21 GLN 71 OK 99 100 100 99 2.5-4.9 281/1.7=88, 2507/3.5=72, 2457/2473=57, 2451/270=56 QD2 LEU 87 - HE21 GLN 371 far 2 60 3 - 5.1-10.1 QD2 LEU 87 - HE21 GLN 71 far 0 60 0 - 5.7-8.9 HG LEU 65 - HE21 GLN 71 far 0 99 0 - 8.8-11.5 Violated in 0 structures by 0.00 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 2 out of 5 assignments used, quality = 0.78: QD1 LEU 73 + H TRP 72 OK 70 85 83 100 1.9-4.7 4.7/315=68, 2.1/1341=60, 5.0/291=55, 7.2=36...(13) ?HB3 LEU 73 + H TRP 72 OK 29 42 100 68 3.5-4.8 261/7.4=21, 210/5.7=20, 195/8.8=12, 755/315=11...(10) QD1 LEU 73 - H TRP 372 poor 12 85 33 45 4.1-7.1 1929/291=18, 1930/7.2=10, 2.1/1341=9, 1895/7.1=5...(8) HB3 ARG 44 - H TRP 72 far 0 100 0 - 5.5-9.6 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): 1 out of 4 assignments used, quality = 0.73: QD2 LEU 96 + H ILE 100 OK 73 98 75 100 3.4-6.3 2.1/234=90, 3472/3488=87, 1141/454=70, 3464/4.0=69...(17) QD2 LEU 96 - H ARG 103 far 15 100 15 - 4.2-7.9 QD2 LEU 96 - H ILE 400 far 0 98 0 - 6.3-13.9 QD2 LEU 96 - H ARG 403 far 0 100 0 - 8.4-16.2 Violated in 11 structures by 0.15 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 2 out of 14 assignments used, quality = 0.58: QB LEU 84 + H GLN 371 OK 39 100 45 87 2.6-9.2 2.3/4322=57, 4249/4.6=31, 3008/2481=26, ~3006=16...(9) HG2 ARG 70 + H GLN 71 OK 31 95 33 100 3.6-4.9 2.5/276=79, 5.0=53, 3.0/273=52, 1193/3.6=44...(12) QB LEU 84 - H GLN 71 far 0 100 0 - 4.9-9.2 QD LYS 80 - H GLN 371 far 0 90 0 - 4.9-15.0 HG2 ARG 70 - H GLN 371 far 0 95 0 - 5.9-9.4 QE MET 83 - H GLN 371 far 0 90 0 - 6.0-10.6 QD LYS 80 - H GLN 71 far 0 90 0 - 6.8-14.7 QE MET 83 - H GLN 71 far 0 90 0 - 7.4-8.4 HB2 LEU 86 - H GLN 71 far 0 99 0 - 8.7-12.6 QB ARG 48 - H GLN 371 far 0 71 0 - 9.3-18.3 QB ARG 48 - H GLN 71 far 0 71 0 - 9.3-12.5 HB2 LEU 45 - H GLN 71 far 0 100 0 - 9.8-12.5 Violated in 3 structures by 0.03 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 74 + H GLN 71 poor 19 93 20 - 3.5-6.1 QG ARG 66 + H GLN 371 far 0 85 0 - 5.0-10.7 QG ARG 66 + H GLN 71 far 0 85 0 - 5.7-8.4 QG ARG 74 + H GLN 371 far 0 93 0 - 8.6-11.6 QB ALA 63 + H GLN 371 far 0 76 0 - 8.6-12.4 Violated in 17 structures by 0.57 A. Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 + H GLY 128 far 0 85 0 - 8.7-20.1 Violated in 20 structures by 10.01 A. Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 1.6-2.8 290=100, 997/4.0=39, 2610/319=33, 291/315=30...(16) H ARG 74 - H LEU 373 far 0 100 0 - 7.2-8.7 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 5 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 1.6-2.8 289=98, 4.0/997=39, 319/2610=32, 315/291=29...(16) H ARG 70 - H ARG 74 far 0 60 0 - 4.7-6.4 H ARG 70 - H ARG 374 far 0 60 0 - 6.9-8.8 H LEU 73 - H ARG 374 far 0 100 0 - 7.2-8.7 H GLU 41 - H ARG 74 far 0 63 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + H ARG 74 OK 99 100 100 99 2.3-3.6 315/290=58, 2671/3.0=45, 229/2647=42, 1341/5.0=28...(17) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 5.2-7.0 HZ2 TRP 72 - H ARG 374 far 0 93 0 - 6.4-11.8 H TRP 72 - H ARG 374 far 0 100 0 - 7.2-10.1 QE PHE 47 - H ARG 74 far 0 87 0 - 9.4-10.7 Violated in 1 structures by 0.00 A. Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.46: H GLU 76 + H ARG 374 OK 28 100 30 93 4.5-7.7 1012/3.9=69, 305=37, 1741/1739=26, 4.8/995=21...(7) H GLU 76 + H ARG 74 OK 26 100 28 94 2.8-6.4 310/4.8=51, 2705/4.8=39, 2719/6.1=35, 305=30...(9) Violated in 14 structures by 0.63 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 1.8-2.1 295=100, 296/294=26, 4.3/1737=24, 1024/4.0=23...(12) H ARG 78 - H VAL 377 far 0 100 0 - 7.3-10.4 H LEU 84 - H VAL 77 far 0 68 0 - 7.7-10.0 H LEU 84 - H VAL 377 far 0 68 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + H VAL 77 OK 97 100 100 97 2.3-3.0 307=77, 296/295=32, 3.1/1017=31, 1011/2755=22...(12) H GLU 76 - H VAL 377 far 0 100 0 - 5.4-7.8 Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 1.8-2.1 293=86, 1737/1738=23, 294/296=23, 2774/1024=21...(12) H VAL 77 - H ARG 378 far 0 100 0 - 7.3-10.4 Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.7-4.6 306=98, 294/295=86, 3.0/300=58, 3.5/2714=52...(11) H GLU 76 - H ARG 378 far 12 100 13 - 4.6-9.5 Violated in 3 structures by 0.01 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 2.9-4.2 4.6=100 H SER 79 - H ARG 378 far 0 98 0 - 8.9-15.2 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.7-2.9 2.9=100 HA ARG 78 - H ARG 378 far 0 97 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.86 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.87: HA GLU 76 + H ARG 78 OK 87 95 93 100 4.1-4.7 3.6/295=88, 3.0/296=73, 5.7/1738=42, 5.3/2714=40...(9) HA GLU 76 - H ARG 378 far 0 95 0 - 5.8-11.2 Violated in 0 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 5.50 A increased from 4.92 A): 2 out of 6 assignments used, quality = 0.97: HD2 PRO 75 + H ARG 78 OK 93 100 95 99 5.0-5.8 3.6/2714=69, 310/296=66, 304/295=63, 1735/4.3=39...(6) HB3 SER 79 + H ARG 78 OK 52 100 53 99 5.1-6.8 326/4.6=76, 7.1=46, 7.3/1026=40, 7.4/2831=33...(12) HD2 PRO 75 - H ARG 378 far 15 100 15 - 5.1-8.5 HA GLN 71 - H ARG 378 far 0 90 0 - 6.6-12.9 HA GLN 71 - H ARG 78 far 0 90 0 - 7.3-11.4 HB3 SER 79 - H ARG 378 far 0 100 0 - 9.4-16.3 Violated in 0 structures by 0.00 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 2 assignments used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 2.9=100 HA VAL 77 - H VAL 377 far 0 95 0 - 5.8-9.4 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 3 assignments used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 2.9-3.3 3.6=100 HA GLU 76 - H VAL 377 far 0 99 0 - 6.9-9.5 HA3 GLY 39 - H VAL 77 far 0 73 0 - 9.0-17.1 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.44 A increased from 5.12 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + H VAL 77 OK 99 100 100 99 4.1-4.6 310/294=80, 2.2/3286=59, 301/295=45, 1735/1737=41...(8) HD2 PRO 75 - H VAL 377 poor 14 100 40 34 4.9-6.9 1735/1737=23, 7.1/2756=7, 2.2/3286=5, 2675/8.2=3 HA GLN 71 - H VAL 377 far 0 90 0 - 5.8-12.2 HB3 SER 79 - H VAL 77 far 0 100 0 - 6.5-8.5 HA GLN 71 - H VAL 77 far 0 90 0 - 6.7-10.6 HB3 SER 79 - H VAL 377 far 0 100 0 - 8.8-14.9 Violated in 0 structures by 0.00 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 2 out of 2 assignments used, quality = 0.59: H ARG 74 + H GLU 376 OK 39 100 40 98 4.5-7.7 3.9/1012=83, 292=52, 1739/1741=32, 995/4.8=26...(10) H ARG 74 + H GLU 76 OK 32 100 33 99 2.8-6.4 4.8/310=65, 4.8/2705=53, 292=48, 6.1/2719=47...(9) Violated in 11 structures by 0.36 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.53 A increased from 4.26 A): 1 out of 4 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.7-4.6 296=100, 295/294=87, 300/3.0=58, 2714/3.5=56...(11) H ARG 78 - H GLU 376 far 12 100 13 - 4.6-9.5 H LEU 84 - H GLU 376 far 0 87 0 - 7.4-12.0 H LEU 84 - H GLU 76 far 0 87 0 - 7.6-10.1 Violated in 2 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.3-3.0 294=100, 295/296=39, 1017/3.1=37, 2755/1011=27...(12) H VAL 77 - H GLU 376 far 0 100 0 - 5.4-7.8 Violated in 0 structures by 0.00 A. Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 3.5-3.6 3.5=100 HA PRO 75 - H GLU 376 far 0 92 0 - 7.4-9.2 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 2.7-2.8 3.0=100 HA3 GLY 39 - H GLU 76 far 0 90 0 - 7.6-18.7 HA GLU 76 - H GLU 376 far 0 100 0 - 7.9-9.6 HA GLU 67 - H GLU 76 far 0 89 0 - 8.9-14.4 HA GLU 67 - H GLU 376 far 0 89 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 1 out of 6 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 2.7-3.2 2.2/2719=65, 1.8/311=53, 5.6=48, 304/294=37...(13) HD2 PRO 75 - H GLU 376 far 12 100 13 - 4.2-7.9 HA GLN 71 - H GLU 76 far 6 73 8 - 4.5-10.2 HA GLN 71 - H GLU 376 lone 0 73 28 1 3.4-11.7 HB3 SER 79 - H GLU 376 far 0 99 0 - 6.5-13.9 HB3 SER 79 - H GLU 76 far 0 99 0 - 7.3-9.7 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 2 out of 5 assignments used, quality = 0.88: HD3 PRO 75 + H GLU 76 OK 82 83 100 99 2.6-4.0 1.8/310=78, 2.2/2719=66, 5.6=50, 2680/1008=33...(8) QD ARG 74 + H GLU 376 OK 35 100 45 78 3.3-9.6 3.2/1012=69, 5.1/292=19, 2702/4.8=5, 2701/3.8=5 QD ARG 74 - H GLU 76 far 7 100 8 - 4.6-7.0 HD3 PRO 75 - H GLU 376 far 0 83 0 - 5.4-8.8 HD2 ARG 44 - H GLU 76 far 0 92 0 - 8.9-16.3 Violated in 0 structures by 0.00 A. Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 0 out of 0 assignments used, quality = 0.00: Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 4.18 A increased from 3.52 A): 3 out of 6 assignments used, quality = 1.00: HD2 PRO 75 + H ARG 74 OK 99 100 100 99 1.8-4.3 2706=74, 1.8/2704=59, 2707/290=46, 2684/3.9=43...(15) HD2 PRO 75 + H ARG 374 OK 35 100 45 78 2.5-6.0 2.2/995=28, 2706=26, 310/292=19, 1.8/2704=19...(10) HA GLN 71 + H ARG 74 OK 27 90 33 91 3.9-5.2 3.6/291=50, 5.4/314=36, 6.4/290=26, 5.8/2647=24...(11) HB3 SER 79 - H ARG 74 far 0 100 0 - 5.8-10.8 HA GLN 71 - H ARG 374 far 0 90 0 - 6.6-10.6 HB3 SER 79 - H ARG 374 far 0 100 0 - 9.5-14.5 Violated in 0 structures by 0.00 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 2.5-3.9 2610=97, 319/290=41, 1904/4.6=21, 2688/4.8=18...(15) HA ARG 70 - H ARG 374 far 0 100 0 - 5.2-7.1 Violated in 1 structures by 0.00 A. Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 1 out of 2 assignments used, quality = 0.91: H TRP 72 + H LEU 73 OK 91 97 100 94 1.5-2.1 226=45, 229/2646=32, 3.9/2641=28, 291/290=25...(15) H TRP 72 - H LEU 373 far 0 97 0 - 8.7-10.5 Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 + H LEU 73 far 9 63 15 - 3.5-5.3 HD1 TRP 72 + H LEU 373 far 0 63 0 - 8.6-15.1 Violated in 16 structures by 0.39 A. Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 100 100 3.1-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 0 out of 0 assignments used, quality = 0.00: Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 70 + H LEU 73 OK 89 98 100 91 2.6-3.7 2610/290=64, 5.3/751=31, 1904/753=28, 6.8/315=28...(6) HA ARG 70 - H LEU 373 far 0 98 0 - 5.4-8.4 Violated in 1 structures by 0.01 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 0 out of 1 assignment used, quality = 0.00: H MET 83 + H SER 79 far 0 97 0 - 5.1-6.4 Violated in 20 structures by 1.45 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 2.9-4.2 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 - 7.5-9.5 H ARG 78 - H SER 379 far 0 83 0 - 8.9-15.2 Violated in 1 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: H GLN 82 + H SER 79 far 0 97 0 - 5.4-7.0 H GLU 85 + H SER 79 far 0 96 0 - 8.3-9.6 Violated in 20 structures by 2.53 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 - 7.6-18.3 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 1 assignment used, quality = 0.00: H LEU 87 + H SER 79 far 0 83 0 - 9.9-12.0 Violated in 20 structures by 5.75 A. Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 5 assignments used, quality = 0.94: HB3 SER 79 + H SER 79 OK 94 97 100 96 2.1-3.6 3.7=82, 1.8/327=36, 332/4.6=26, 6.4/328=16...(10) HD2 PRO 75 - H SER 79 far 0 95 0 - 6.3-8.7 HD2 PRO 75 - H SER 379 far 0 95 0 - 6.8-11.3 HA GLN 71 - H SER 379 far 0 99 0 - 8.0-15.5 HA GLN 71 - H SER 79 far 0 99 0 - 8.4-13.2 Violated in 2 structures by 0.01 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 5 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 98 2.3-3.6 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=14...(12) HA VAL 77 - H SER 79 far 0 89 0 - 6.4-7.0 HA SER 79 - H SER 379 far 0 100 0 - 9.2-19.0 HA VAL 77 - H SER 379 far 0 89 0 - 9.8-14.5 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 = 0.68: HA ARG 78 + H SER 79 OK 68 68 100 99 2.7-3.4 3.6=90, 3.0/1035=51, 2.9/321=40, 3.8/2830=30...(10) Violated in 1 structures by 0.00 A. Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 1.8-2.8 334=100, 1049/4.0=73, 1048/4.0=64, 1047/1041=47...(16) 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 5 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.7-2.9 3.0=100 HB2 SER 79 + H SER 79 OK 97 100 100 98 2.3-3.6 3.7=78, 1.8/326=70, 6.4/328=15, 331/4.6=14...(12) HA VAL 77 - H SER 79 far 0 89 0 - 6.4-7.0 HA SER 79 - H SER 379 far 0 100 0 - 9.2-19.0 HA VAL 77 - H SER 379 far 0 89 0 - 9.8-14.5 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 2.1-2.7 3.6=100 HB2 SER 79 + H LYS 80 OK 98 100 100 98 1.8-3.4 4.5=71, 1.8/332=67, 344/334=27, 327/4.6=23...(11) HA VAL 77 - H LYS 80 far 0 89 0 - 8.4-9.7 HB2 SER 79 - H LYS 380 far 0 100 0 - 8.8-20.0 HA VAL 77 - H LYS 380 far 0 89 0 - 9.8-16.2 HA SER 79 - H LYS 380 far 0 100 0 - 10.0-19.7 Violated in 0 structures by 0.00 A. Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 1 out of 6 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.7-3.9 4.5=89, 326/4.6=52, 1.8/331=42, 2846/334=37...(7) HD2 PRO 75 - H LYS 80 far 0 100 0 - 4.9-9.0 HA GLN 71 - H LYS 380 far 0 90 0 - 5.4-15.9 HA GLN 71 - H LYS 80 far 0 90 0 - 6.1-14.6 HB3 SER 79 - H LYS 380 far 0 100 0 - 7.4-19.1 HD2 PRO 75 - H LYS 380 far 0 100 0 - 9.7-11.5 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 4 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.9-2.9 2.9=100 HA LEU 84 - H LYS 380 far 0 78 0 - 7.0-14.2 HA LEU 84 - H LYS 80 far 0 78 0 - 7.4-8.7 HA LYS 80 - H LYS 380 far 0 100 0 - 9.2-16.8 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 1 assignment used, quality = 1.00: H LYS 80 + H GLU 81 OK 100 100 100 100 1.8-2.8 329=69, 4.0/1049=59, 4.0/1048=52, 1041/1047=36...(16) 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 6 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 99 1.7-3.2 339=82, 1060/1048=33, 338/350=31, 1058/2913=31...(18) HE21 GLN 71 - H GLU 381 far 0 100 0 - 4.2-19.0 H GLU 85 - H GLU 81 far 0 96 0 - 4.9-7.3 HE21 GLN 71 - H GLU 81 far 0 100 0 - 6.5-18.7 H GLU 85 - H GLU 381 far 0 96 0 - 7.7-17.1 H GLN 82 - H GLU 381 far 0 97 0 - 9.6-20.7 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 = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 2.9-4.1 350=94, 338/335=73, 2918/3.0=59, 2903/3.6=48...(13) H MET 83 - H GLU 381 far 0 95 0 - 7.5-18.4 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 3 assignments used, quality = 0.95: H LEU 84 + H GLU 81 OK 95 97 98 100 4.5-5.4 2917/3.0=89, 353/336=75, 1080/1046=66, 2904/3.6=51...(8) H ARG 78 - H GLU 81 far 0 97 0 - 7.2-8.6 H LEU 84 - H GLU 381 far 0 97 0 - 7.2-16.4 Violated in 0 structures by 0.00 A. Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + H GLN 82 OK 97 99 100 98 1.7-2.8 347=70, 4.3/1056=40, 350/335=34, 2918/3.6=28...(15) H MET 83 - H GLN 382 far 0 99 0 - 8.9-19.5 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 1.7-3.2 335=93, 1048/1060=37, 2913/1058=35, 350/338=35...(19) H GLU 81 - H GLN 382 far 0 97 0 - 9.6-20.7 Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + H GLN 82 far 0 93 0 - 5.4-7.0 Violated in 20 structures by 2.66 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 - 9.3-21.4 Violated in 0 structures by 0.00 A. Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.80: HB2 SER 79 + H GLN 82 OK 80 100 98 82 1.9-4.3 344/335=37, 6.2/2905=27, 3034/5.0=25, 7.3/1060=23...(8) HA SER 79 - H GLN 82 far 10 100 10 - 4.3-6.2 Violated in 2 structures by 0.03 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; 4.58 A increased from 3.85 A): 2 out of 3 assignments used, quality = 0.95: HB2 SER 79 + H GLU 81 OK 91 100 93 99 2.7-5.2 342/335=58, 1.8/2846=55, 4.5/334=52, 3034/4.9=27...(13) HA SER 79 + H GLU 81 OK 44 100 45 99 3.5-5.4 3.6/334=65, 3.0/2846=48, 6.5/1049=33, 6.5/1048=32...(13) HB2 SER 79 - H GLU 381 far 0 100 0 - 8.8-21.3 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 - 9.7-21.0 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 0 out of 7 assignments used, quality = 0.00: HB3 SER 79 + H GLU 81 far 13 89 15 - 2.9-5.7 HA GLN 82 + H GLU 81 far 3 65 5 - 4.3-5.5 HD2 PRO 75 + H GLU 81 far 0 83 0 - 4.7-9.7 HA GLN 71 + H GLU 81 far 0 100 0 - 5.3-15.4 HA GLN 71 + H GLU 381 far 0 100 0 - 5.6-16.3 HB3 SER 79 + H GLU 381 far 0 89 0 - 7.5-19.9 HA GLN 82 + H GLU 381 far 0 65 0 - 8.1-20.9 Violated in 15 structures by 0.25 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 2 out of 6 assignments used, quality = 0.95: H GLN 82 + H MET 83 OK 93 97 100 96 1.7-2.8 338=74, 1056/4.3=31, 335/350=29, 3.6/2918=21...(13) H GLU 85 + H MET 83 OK 35 96 43 85 2.8-4.3 355/348=43, 385/3.6=30, 356=30, 5.2/1074=20...(8) HE21 GLN 71 - H MET 383 far 0 100 0 - 5.9-17.9 H GLU 85 - H MET 383 far 0 96 0 - 7.2-15.9 H GLN 82 - H MET 383 far 0 97 0 - 8.9-19.5 HE21 GLN 71 - H MET 83 far 0 100 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 1 out of 3 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 1.9-2.9 353=85, 1078/3.8=37, 3025/1074=34, 2985/3.8=28...(15) H ARG 78 - H MET 83 far 0 68 0 - 7.1-8.5 H LEU 84 - H MET 383 far 0 100 0 - 7.9-14.8 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 0 out of 3 assignments used, quality = 0.00: H SER 79 + H MET 83 far 0 98 0 - 5.1-6.4 H LEU 68 + H MET 383 far 0 85 0 - 7.5-17.4 H LEU 89 + H MET 83 far 0 73 0 - 8.9-10.5 Violated in 20 structures by 1.12 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + H MET 83 OK 100 100 100 100 2.9-4.1 336=83, 335/338=70, 3.0/2918=49, 3.6/2903=42...(13) H GLU 81 - H MET 383 far 0 100 0 - 7.5-18.4 Violated in 0 structures by 0.00 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 3 assignments used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.6-2.9 3.0=100 HA MET 83 - H MET 383 far 0 99 0 - 6.9-16.6 HD3 PRO 40 - H MET 83 far 0 63 0 - 9.9-15.1 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 4 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.1-3.5 3.6=100 HA GLN 71 - H MET 383 far 0 76 0 - 6.5-15.6 HA GLN 71 - H MET 83 far 0 76 0 - 7.3-13.4 HA GLN 82 - H MET 383 far 0 100 0 - 9.0-19.2 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=40, 1074/3025=35, 3.8/2985=32...(15) H MET 83 - H LEU 384 far 0 95 0 - 7.9-14.8 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 6 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 1.9-2.9 355=90, 3012/3.1=42, 3021/3022=29, 360/361=28...(12) H GLN 82 - H LEU 84 far 0 68 0 - 3.7-5.0 HE21 GLN 71 - H LEU 384 far 0 96 0 - 5.1-15.8 H GLU 85 - H LEU 384 far 0 100 0 - 6.2-13.2 H GLN 82 - H LEU 384 far 0 68 0 - 8.3-17.1 HE21 GLN 71 - H LEU 84 far 0 96 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 1.9-2.9 354=100, 3.1/3012=45, 3022/3021=31, 353/356=30...(13) H LEU 84 - H GLU 385 far 0 100 0 - 6.2-13.2 H ARG 78 - H GLU 85 far 0 68 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.73: H MET 83 + H GLU 85 OK 73 95 78 99 2.8-4.3 353/354=82, 3.6/385=66, 3014/3012=49, 1074/5.2=43...(10) H MET 83 - H GLU 385 far 0 95 0 - 7.2-15.9 Violated in 9 structures by 0.22 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.95: H LEU 87 + H GLU 85 OK 95 100 95 100 3.7-5.2 363/360=87, 3017/3.6=68, 1105/1090=53, 3011/3012=49...(12) H LEU 87 - H GLU 385 poor 9 100 25 34 3.3-11.5 3011/3012=14, 1105/1090=11, 1108/1088=9, 3084/1087=3 Violated in 1 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.3-3.1 360=91, 383/3.6=33, 361/354=32, 3077/1090=28...(16) H LEU 86 - H GLU 385 far 0 95 0 - 4.4-13.8 HZ PHE 47 - H GLU 85 far 0 76 0 - 7.8-11.4 HD1 TRP 72 - H GLU 85 far 0 68 0 - 8.9-11.6 HZ PHE 47 - H GLU 385 far 0 76 0 - 9.1-13.0 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 1.7-2.9 363=94, 1105/3077=33, 1108/1096=33, 3084/3.9=28...(16) H LEU 87 - H LEU 386 far 0 100 0 - 5.0-11.6 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 2.3-3.1 358=94, 3.6/383=36, 354/361=35, 1090/3077=29...(16) H GLU 85 - H LEU 386 far 0 100 0 - 4.4-13.8 H GLN 82 - H LEU 86 far 0 68 0 - 6.4-7.6 H GLN 82 - H LEU 386 far 0 68 0 - 7.9-17.5 HE21 GLN 71 - H LEU 386 far 0 96 0 - 8.1-16.3 Violated in 0 structures by 0.00 A. Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.5-4.6 354/360=79, 3.0/383=69, 3.6/382=67, 3.1/3009=46...(9) H LEU 84 - H LEU 386 far 0 100 0 - 5.8-13.0 Violated in 0 structures by 0.00 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 = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 3.6-5.6 369/359=91, 372/3.6=85, 3.6/377=62, 5.0/1097=61...(17) H VAL 88 - H LEU 386 far 0 100 0 - 6.4-12.0 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 1.7-2.9 359=100, 3077/1105=35, 1096/1108=34, 3.9/3084=29...(16) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.0-7.8 HD1 TRP 72 - H LEU 87 far 0 87 0 - 4.4-9.4 H LEU 86 - H LEU 387 far 0 100 0 - 5.0-11.6 HZ PHE 47 - H LEU 387 far 0 92 0 - 7.9-12.8 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.67 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.95: H VAL 88 + H LEU 87 OK 95 96 100 100 2.6-3.8 369=88, 4.2/1110=43, 1118/3100=40, 1119/4.0=37...(19) H VAL 88 - H LEU 387 far 0 96 0 - 4.4-10.2 Violated in 2 structures by 0.01 A. Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 1.7-3.4 401=98, 1130/3.9=47, 4.1/1121=45, 3166/1122=38...(17) H LEU 68 - H VAL 88 far 0 100 0 - 6.1-8.3 H LEU 89 - H VAL 388 far 0 99 0 - 6.5-10.7 H LEU 68 - H VAL 388 far 0 100 0 - 6.7-12.6 Violated in 2 structures by 0.02 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 5.49 A increased from 4.63 A): 1 out of 5 assignments used, quality = 0.96: H LEU 89 + H LEU 87 OK 96 99 98 100 3.7-5.4 365/369=87, 3088/3.6=72, 4.1/1107=68, 6.4/1110=53...(10) H LEU 89 - H LEU 387 far 2 99 3 - 5.8-11.6 H LEU 68 - H LEU 87 far 0 100 0 - 6.2-10.5 H LEU 68 - H LEU 387 far 0 100 0 - 7.1-12.2 H SER 79 - H LEU 87 far 0 71 0 - 9.9-12.0 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 4 assignments used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 2.8-4.3 405=100, 404/401=78, 407/3.6=69, 4.6/368=43...(12) H GLU 90 - H VAL 388 far 2 100 3 - 5.1-13.1 H ALA 63 - H VAL 388 far 0 90 0 - 5.8-9.8 H ALA 63 - H VAL 88 far 0 90 0 - 7.4-9.5 Violated in 2 structures by 0.01 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 5.50 A increased from 4.92 A): 1 out of 4 assignments used, quality = 0.78: H GLN 91 + H VAL 88 OK 78 85 93 99 3.2-5.9 4.6/405=63, 3155/3.0=57, 1159/1122=52, 1150/321=44...(10) H GLU 85 - H VAL 88 poor 15 65 23 - 5.4-6.8 H GLN 91 - H VAL 388 far 4 85 5 - 5.2-12.8 H GLU 85 - H VAL 388 far 0 65 0 - 6.3-11.7 Violated in 3 structures by 0.09 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.77 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.6-3.8 364=96, 1110/4.2=46, 3100/1118=44, 4.0/1119=41...(19) H LEU 87 - H VAL 388 far 0 100 0 - 4.4-10.2 H ARG 46 - H VAL 88 far 0 76 0 - 9.9-12.4 Violated in 1 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 = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 3.6-5.6 362=99, 359/369=91, 3.6/372=85, 377/3.6=61...(17) HZ PHE 47 + H VAL 88 OK 90 92 98 100 2.2-5.6 3153/3.0=93, 321=91, ~95=66, ~3154=64...(11) HZ PHE 47 - H VAL 388 far 7 92 8 - 4.9-12.1 H LEU 86 - H VAL 388 far 0 100 0 - 6.4-12.0 HD1 TRP 72 - H VAL 88 far 0 87 0 - 6.8-11.6 Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.2-3.6 3.6=100 HA LEU 87 - H VAL 388 poor 12 100 28 43 2.9-10.3 847/3093=19, 349/5.1=10, 843/5.1=8, 4.0/3098=7...(6) Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.32: HA GLU 85 + H VAL 88 OK 32 98 33 99 3.6-5.2 3045=97, 3151/1121=34, 3.6/362=33, 5.3/3015=23...(10) HA GLU 85 - H VAL 388 far 0 98 0 - 5.0-11.1 HA GLU 90 - H VAL 388 far 0 65 0 - 5.1-15.5 HA GLU 90 - H VAL 88 far 0 65 0 - 5.6-7.0 HA LEU 68 - H VAL 88 far 0 100 0 - 8.2-10.0 HA LEU 68 - H VAL 388 far 0 100 0 - 9.4-13.9 Violated in 19 structures by 0.70 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 2.4-2.9 3.0=100 HA VAL 88 - H VAL 388 far 0 99 0 - 5.8-10.3 Violated in 0 structures by 0.00 A. Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.5-2.8 2.9=100 HA LEU 87 - H LEU 387 far 5 100 5 - 3.7-9.8 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 3.1-3.6 3.6=100 HA GLU 67 - H LEU 387 far 0 71 0 - 4.7-11.4 HA LEU 86 - H LEU 387 far 0 100 0 - 4.9-12.9 HA GLU 67 - H LEU 87 far 0 71 0 - 7.0-9.4 Violated in 0 structures by 0.00 A. Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: HA VAL 88 + H LEU 87 far 0 92 0 - 5.2-6.0 HA VAL 88 + H LEU 387 far 0 92 0 - 6.5-10.8 HA2 GLY 94 + H LEU 387 far 0 68 0 - 9.4-19.0 Violated in 20 structures by 1.54 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.45 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 4.2-5.4 2.9/359=98, 847/1097=80, 6.2=67, 3.6/362=63...(12) HA LEU 87 - H LEU 386 poor 6 99 25 23 4.8-11.2 349/7.2=9, 843/7.2=7, 840/8.0=5, 371/7.9=3 HA GLU 41 - H LEU 86 far 0 76 0 - 8.6-11.3 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 4 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HA GLU 67 - H LEU 386 far 0 89 0 - 4.5-13.4 HA LEU 86 - H LEU 386 far 0 100 0 - 4.6-14.8 HA GLU 67 - H LEU 86 far 0 89 0 - 7.1-11.9 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 4 assignments used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.0-3.5 3.6=100 HA GLU 85 - H LEU 386 far 2 93 3 - 3.5-13.4 HA ALA 63 - H LEU 386 far 0 93 0 - 6.6-12.2 HA LEU 68 - H LEU 386 far 0 83 0 - 8.8-15.7 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 12 100 13 - 4.4-6.2 HA GLN 82 + H LEU 386 far 0 100 0 - 6.2-17.4 HA LEU 89 + H LEU 86 far 0 83 0 - 6.3-8.1 HA GLN 91 + H LEU 386 far 0 93 0 - 6.8-17.2 HA GLN 91 + H LEU 86 far 0 93 0 - 8.1-11.6 HA PRO 112 + H LEU 86 far 0 73 0 - 8.8-12.0 HA GLN 71 + H LEU 386 far 0 76 0 - 9.3-15.1 HA LEU 89 + H LEU 386 far 0 83 0 - 9.4-16.0 Violated in 16 structures by 0.37 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.55: HA MET 83 + H LEU 86 OK 55 99 58 96 3.1-5.0 3062/3080=52, 2975/1098=48, 3.6/361=43, 1784/1101=33...(8) HA MET 83 - H LEU 386 far 0 99 0 - 7.3-15.7 HD3 PRO 40 - H LEU 86 far 0 63 0 - 9.6-13.8 Violated in 14 structures by 0.19 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 9 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 2.8-4.2 3.6/360=68, 3.0/361=59, 3016=56, 2.5/3009=46...(16) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.2-9.4 HA ARG 66 - H LEU 86 far 0 78 0 - 5.3-8.7 HA LEU 84 - H LEU 386 far 0 92 0 - 5.8-11.1 HA ARG 66 - H LEU 386 far 0 78 0 - 6.2-9.8 HA LYS 80 - H LEU 86 far 0 96 0 - 6.5-10.7 HA LYS 80 - H LEU 386 far 0 96 0 - 7.0-15.9 HA LEU 62 - H LEU 86 far 0 100 0 - 9.0-12.9 HD3 PRO 112 - H LEU 386 far 0 63 0 - 9.1-17.4 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 2.5-2.9 3.0=100 HA GLU 85 - H GLU 385 far 0 99 0 - 6.1-13.5 HA LEU 68 - H GLU 385 far 0 96 0 - 6.2-16.0 HA ALA 63 - H GLU 385 far 0 78 0 - 7.1-13.5 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.20 A increased from 3.73 A): 1 out of 7 assignments used, quality = 0.72: HA GLN 82 + H GLU 85 OK 72 96 93 81 2.9-4.2 3.6/356=47, 2930=34, 6.7/354=24, 8.0/3012=14...(6) HA GLN 91 - H GLU 385 far 0 60 0 - 6.8-16.3 HA LEU 89 - H GLU 85 far 0 100 0 - 6.9-9.7 HA GLN 82 - H GLU 385 far 0 96 0 - 7.1-17.5 HA LEU 65 - H GLU 385 far 0 76 0 - 7.2-14.4 HA LEU 65 - H GLU 85 far 0 76 0 - 9.2-13.6 HA LEU 89 - H GLU 385 far 0 100 0 - 9.5-15.3 Violated in 4 structures by 0.08 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.2-3.6 3.6=100 HA LEU 84 - H GLU 385 far 7 92 8 - 3.8-10.9 HA ARG 66 - H GLU 85 far 0 78 0 - 5.1-9.0 HA LYS 80 - H GLU 85 far 0 96 0 - 5.2-8.8 HA ARG 66 - H GLU 385 far 0 78 0 - 5.8-11.1 HD3 PRO 112 - H GLU 85 far 0 63 0 - 6.4-10.4 HA LYS 80 - H GLU 385 far 0 96 0 - 7.4-15.5 HA LEU 62 - H GLU 85 far 0 100 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 7 assignments used, quality = 0.94: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.9 3.0=100 HA LYS 80 + H LEU 84 OK 21 96 28 80 2.6-6.8 2861/1080=32, 3.6/337=20, 2903/353=20, 5.4/2917=20...(9) HA LEU 84 - H LEU 384 far 0 92 0 - 4.3-10.1 HA ARG 66 - H LEU 84 far 0 78 0 - 6.3-10.3 HA LYS 80 - H LEU 384 far 0 96 0 - 6.3-14.6 HA ARG 66 - H LEU 384 far 0 78 0 - 7.1-10.9 HD3 PRO 112 - H LEU 84 far 0 63 0 - 8.7-13.0 Violated in 0 structures by 0.00 A. Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 5.50 A increased from 4.95 A): 1 out of 6 assignments used, quality = 0.75: H GLN 64 + HE22 GLN 64 OK 75 99 75 100 2.0-6.2 907/3.5=92, 188/1.7=91, 2351/3.5=91, 909/4.6=77...(12) H LEU 62 - HE22 GLN 64 far 15 100 15 - 4.0-9.1 H LEU 93 - HE22 GLN 364 far 5 97 5 - 4.3-15.6 H LEU 62 - HE22 GLN 364 far 0 100 0 - 6.2-11.8 H GLN 64 - HE22 GLN 364 far 0 99 0 - 7.3-14.4 H LEU 45 - HE22 GLN 364 far 0 96 0 - 9.6-19.9 Violated in 4 structures by 0.16 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 60 + H ALA 63 far 7 97 8 - 3.5-4.8 HA GLU 60 + H ALA 363 far 0 97 0 - 5.6-8.8 HA ALA 117 + H ALA 63 far 0 99 0 - 6.5-14.7 HA THR 56 + H ALA 63 far 0 85 0 - 7.6-12.3 HA GLU 67 + H ALA 63 far 0 78 0 - 8.0-10.9 HA2 GLY 57 + H ALA 63 far 0 68 0 - 8.3-10.6 HA2 GLY 57 + H ALA 363 far 0 68 0 - 9.2-13.2 HA ALA 117 + H ALA 363 far 0 99 0 - 9.9-14.7 Violated in 20 structures by 0.67 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 HA ALA 63 - H ALA 363 far 0 100 0 - 4.7-8.6 HA GLN 64 - H ALA 63 far 0 87 0 - 4.9-5.6 HA TYR 52 - H ALA 63 far 0 100 0 - 5.9-11.2 HA GLU 85 - H ALA 363 far 0 60 0 - 6.6-14.5 HA GLU 114 - H ALA 63 far 0 92 0 - 7.2-14.5 HA GLN 64 - H ALA 363 far 0 87 0 - 7.4-11.9 HA TYR 52 - H ALA 363 far 0 100 0 - 7.8-12.4 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.1-10.8 HA GLU 114 - H ALA 363 far 0 92 0 - 8.2-16.0 HD2 PRO 58 - H ALA 363 far 0 97 0 - 9.3-13.0 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 14 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.0-3.6 3.6=100 HA GLU 113 - H ALA 63 far 12 83 15 - 2.6-10.5 HA LEU 62 - H ALA 363 far 7 100 8 - 2.5-7.8 HA GLU 113 - H ALA 363 far 2 83 3 - 3.7-12.1 HA2 GLY 94 - H ALA 363 far 0 81 0 - 4.4-12.5 HD3 PRO 112 - H ALA 363 far 0 63 0 - 4.6-13.5 HA ARG 66 - H ALA 63 far 0 78 0 - 5.7-8.2 HA3 GLY 94 - H ALA 363 far 0 97 0 - 6.1-13.1 HA2 GLY 94 - H ALA 63 far 0 81 0 - 7.0-13.3 HA ARG 66 - H ALA 363 far 0 78 0 - 7.2-11.2 HA LEU 93 - H ALA 363 far 0 68 0 - 7.2-11.0 HA LEU 93 - H ALA 63 far 0 68 0 - 7.7-13.2 HD3 PRO 112 - H ALA 63 far 0 63 0 - 7.9-10.8 HA3 GLY 94 - H ALA 63 far 0 97 0 - 8.6-14.3 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 4 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 8.6-13.5 HA THR 56 + H GLN 64 far 0 96 0 - 8.8-14.5 HA ALA 117 + H GLN 64 far 0 73 0 - 8.9-17.5 HA3 GLY 110 + H GLN 364 far 0 92 0 - 9.3-20.8 Violated in 20 structures by 5.25 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 10 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.6-2.9 3.0=100 HA ALA 63 - H GLN 64 poor 19 73 28 97 2.4-3.6 3.6=66, 2.1/1697=56, 3.0/180=48, ~2062=12...(11) HD2 PRO 112 - H GLN 364 far 0 99 0 - 3.7-15.7 HA PHE 50 - H GLN 64 far 0 90 0 - 4.7-9.3 HA PHE 50 - H GLN 364 far 0 90 0 - 5.1-14.8 HA ALA 63 - H GLN 364 far 0 73 0 - 5.2-8.8 HA TYR 52 - H GLN 64 far 0 73 0 - 7.4-11.4 HA TYR 52 - H GLN 364 far 0 73 0 - 8.2-14.4 HA GLN 64 - H GLN 364 far 0 100 0 - 8.5-13.1 HD2 PRO 112 - H GLN 64 far 0 99 0 - 8.5-14.4 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): 2 out of 5 assignments used, quality = 0.67: HA GLN 64 + HE22 GLN 64 OK 56 95 60 99 4.0-6.3 5.5=99 HD2 PRO 112 + HE22 GLN 364 OK 24 100 38 63 2.1-19.5 3771/925=59, 396/1.7=9 HA PHE 50 - HE22 GLN 64 poor 13 99 35 37 3.3-10.8 2035/8.7=20, 396/1.7=9, 160/4.6=8, 1336/3.5=4 HA PHE 50 - HE22 GLN 364 lone 0 99 28 1 3.7-16.5 HA GLN 64 - HE22 GLN 364 far 0 95 0 - 8.7-16.3 Violated in 8 structures by 0.21 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 5.50 A increased from 4.68 A): 1 out of 9 assignments used, quality = 0.99: HA GLN 64 + HE21 GLN 64 OK 99 100 100 99 4.0-5.7 5.5=99 HA TYR 52 - HE21 GLN 64 poor 18 73 25 - 4.8-8.9 HA ALA 63 - HE21 GLN 64 poor 17 73 23 - 4.4-7.5 HA PHE 50 - HE21 GLN 64 poor 14 90 45 35 3.6-9.9 2035/8.7=16, 394/1.7=11, 160/4.6=9, 1336/3.5=4 HD2 PRO 112 - HE21 GLN 364 poor 14 99 45 32 2.3-18.1 394/1.7=20, 8.0/916=9, 4.9/185=2, 8.8/913=2 HA PHE 50 - HE21 GLN 364 lone 0 90 23 1 3.7-15.6 HA TYR 52 - HE21 GLN 364 far 0 73 0 - 6.0-14.7 HA ALA 63 - HE21 GLN 364 far 0 73 0 - 7.2-11.2 HA GLN 64 - HE21 GLN 364 far 0 100 0 - 8.6-14.9 Violated in 2 structures by 0.01 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 2 assignments used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 97 2.1-2.7 3.4/677=43, 4.6=38, 1961/4.3=29, 3.6/673=25...(18) H LEU 87 - H PHE 47 far 0 87 0 - 8.8-12.0 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 3 assignments used, quality = 0.59: H GLU 60 + H GLY 57 OK 59 98 63 96 4.4-6.5 1776/827=67, 2239/824=54, 6.6/399=43, 859/4.8=41 H GLU 60 - H GLY 357 far 0 98 0 - 5.8-11.1 H GLN 105 - H GLY 357 far 0 97 0 - 9.8-17.3 Violated in 14 structures by 0.38 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 1 out of 7 assignments used, quality = 0.30: HE22 GLN 59 + H GLY 57 OK 30 96 35 89 3.5-7.0 866/4.8=44, 6.6/398=26, ~845=24, 167/7.6=17...(11) HZ PHE 92 - H GLY 357 far 10 97 10 - 4.6-11.5 HE22 GLN 59 - H GLY 357 far 7 96 8 - 1.8-9.8 HZ PHE 92 - H GLY 57 far 0 97 0 - 6.1-10.7 QD PHE 92 - H GLY 357 far 0 90 0 - 6.6-10.5 QD PHE 92 - H GLY 57 far 0 90 0 - 6.8-11.5 HE22 GLN 107 - H GLY 357 far 0 100 0 - 7.8-19.8 Violated in 19 structures by 1.61 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.92: QE TYR 52 + H GLY 57 OK 88 96 93 99 1.5-5.0 2183/821=74, 46/5.8=50, 48/4.8=47, 1769/827=37...(11) QE TYR 52 + H GLY 357 OK 39 96 43 96 2.9-9.4 47/3.6=77, 235/4151=46, 2160/4.8=21, 2180/4.8=17...(10) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 1.7-3.4 365=95, 3.9/1130=47, 1121/4.1=44, 1122/4.1=37...(17) H VAL 88 - H LEU 389 far 0 100 0 - 6.5-10.7 Violated in 2 structures by 0.02 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 1 out of 8 assignments used, quality = 0.46: QE PHE 47 + H GLU 90 OK 46 99 50 93 3.8-5.6 3205/1143=51, 98/403=34, 425/406=32, 95/6.5=31...(8) HZ2 TRP 72 - H GLU 90 far 0 97 0 - 5.7-7.9 H GLU 67 - H GLU 390 far 0 95 0 - 5.8-13.0 HH2 TRP 72 - H GLU 90 far 0 76 0 - 6.3-10.2 QE PHE 47 - H GLU 390 far 0 99 0 - 8.0-13.0 HH2 TRP 72 - H GLU 390 far 0 76 0 - 8.8-14.8 HZ2 TRP 72 - H GLU 390 far 0 97 0 - 8.9-17.2 H GLU 67 - H GLU 90 far 0 95 0 - 9.0-11.7 Violated in 9 structures by 0.21 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 4 assignments used, quality = 0.94: H GLN 91 + H GLU 90 OK 94 98 100 96 1.9-3.2 4.6=51, 1157/3.3=51, 413/406=31, 98/402=18...(14) H GLN 91 - H GLU 390 far 0 98 0 - 6.2-16.3 H ALA 115 - H GLU 90 far 0 83 0 - 8.2-11.4 H ALA 115 - H GLU 390 far 0 83 0 - 8.4-19.4 Violated in 0 structures by 0.00 A. Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 1 out of 7 assignments used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.6-3.4 412=94, 1131/1146=44, 3.9/1144=39, 401/405=33...(14) H LEU 89 - H GLU 390 far 0 100 0 - 4.4-14.0 H LEU 68 - H GLU 390 far 0 100 0 - 8.3-15.0 H LEU 68 - H GLU 90 far 0 100 0 - 8.4-10.7 H GLN 59 - H GLU 390 far 0 85 0 - 8.6-14.1 H ALA 116 - H GLU 390 far 0 100 0 - 8.8-18.2 H ALA 116 - H GLU 90 far 0 100 0 - 9.1-12.0 Violated in 0 structures by 0.00 A. Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + H GLU 90 OK 97 100 98 100 2.8-4.3 367=91, 401/404=74, 3.6/407=65, 368/4.6=41...(12) H VAL 88 - H GLU 390 far 0 100 0 - 5.1-13.1 Violated in 2 structures by 0.03 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 2 assignments used, quality = 0.89: H PHE 92 + H GLU 90 OK 89 95 95 100 3.1-5.0 413/403=78, 2935/3.6=60, 1164/1143=51, 425/402=42...(10) H PHE 92 - H GLU 390 far 0 95 0 - 6.6-15.7 Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.32: HA LEU 87 + H GLU 90 OK 32 100 35 90 3.6-6.1 3.6/405=49, 3204/1143=41, 5.4/408=34, 6.7/404=26...(8) HA GLU 41 - H GLU 90 far 0 60 0 - 6.1-10.7 HA LEU 87 - H GLU 390 far 0 100 0 - 6.3-13.6 HA ALA 95 - H GLU 390 far 0 100 0 - 9.5-17.1 Violated in 15 structures by 0.95 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.67 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.85: HA LEU 86 + H GLU 90 OK 85 96 90 98 2.3-5.4 3087=70, 1886/1146=55, 3088/404=50, 5.4/407=43...(7) HA LEU 86 - H GLU 390 far 0 96 0 - 7.2-16.6 Violated in 4 structures by 0.07 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 7 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.9 2.9=100 HA GLU 85 - H GLU 390 far 0 81 0 - 4.6-14.5 HA GLU 85 - H GLU 90 far 0 81 0 - 4.7-8.3 HA GLU 90 - H GLU 390 far 0 92 0 - 5.5-18.9 HA LEU 68 - H GLU 90 far 0 92 0 - 9.6-12.4 HA ALA 42 - H GLU 90 far 0 99 0 - 9.8-14.2 HA ALA 43 - H GLU 90 far 0 100 0 - 9.9-13.4 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 10 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 2.8-3.6 3.6=100 HA GLN 91 - H GLU 390 far 2 65 3 - 4.2-18.1 HA GLN 91 - H GLU 90 far 0 65 0 - 4.5-5.4 HA LEU 89 - H GLU 390 far 0 99 0 - 5.0-15.8 HA GLN 59 - H GLU 390 far 0 95 0 - 6.4-13.1 HA LEU 65 - H GLU 90 far 0 71 0 - 6.8-10.4 HA LEU 65 - H GLU 390 far 0 71 0 - 8.1-13.5 HA GLN 82 - H GLU 390 far 0 97 0 - 8.2-18.7 HA GLN 82 - H GLU 90 far 0 97 0 - 8.3-12.1 HA ALA 115 - H GLU 90 far 0 99 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 1 out of 16 assignments used, quality = 0.30: HD3 PRO 112 + H GLU 90 OK 30 65 53 87 4.4-6.9 470/404=56, 3753/4.8=33, 3758/4.6=33, 3754/1146=26 HD3 PRO 112 - H GLU 390 far 7 65 10 - 4.3-16.6 HA LEU 62 - H GLU 390 far 2 100 3 - 4.5-12.9 HA LEU 62 - H GLU 90 far 2 100 3 - 5.1-9.6 HA ARG 66 - H GLU 90 far 0 81 0 - 5.9-8.3 HA GLU 113 - H GLU 390 far 0 85 0 - 6.2-16.9 HA2 GLY 94 - H GLU 390 far 0 78 0 - 6.7-20.7 HA LEU 45 - H GLU 90 far 0 90 0 - 6.9-11.2 HA ARG 66 - H GLU 390 far 0 81 0 - 6.9-11.8 HA LEU 84 - H GLU 90 far 0 90 0 - 7.5-9.2 HA2 GLY 94 - H GLU 90 far 0 78 0 - 7.7-10.7 HA3 GLY 94 - H GLU 390 far 0 98 0 - 7.8-21.4 HA LEU 93 - H GLU 90 far 0 65 0 - 7.9-9.4 HA LEU 84 - H GLU 390 far 0 90 0 - 8.7-13.4 HA GLU 113 - H GLU 90 far 0 85 0 - 8.9-12.4 HA3 GLY 94 - H GLU 90 far 0 98 0 - 9.1-11.4 Violated in 10 structures by 0.45 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.6-3.4 404=97, 1146/1131=44, 1144/3.9=39, 405/401=33...(14) H GLU 90 - H LEU 389 far 0 97 0 - 4.4-14.0 H ALA 63 - H LEU 389 far 0 60 0 - 4.7-11.0 H ALA 117 - H GLN 401 far 0 87 0 - 6.3-16.7 H GLY 94 - H LEU 389 far 0 87 0 - 6.8-16.7 H ALA 63 - H LEU 89 far 0 60 0 - 7.6-9.2 H GLY 94 - H GLN 101 far 0 70 0 - 7.6-9.7 H GLY 94 - H LEU 89 far 0 87 0 - 8.2-9.4 H ALA 117 - H GLN 101 far 0 87 0 - 8.8-14.0 H GLY 94 - H GLN 401 far 0 70 0 - 9.8-22.2 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 = 0.96: H PHE 92 + H GLN 91 OK 96 99 98 99 1.7-3.5 420=85, 427/3.0=28, 4.0/1158=27, 406/403=27...(16) H PHE 92 - H GLN 391 far 0 99 0 - 5.0-14.7 Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 13 assignments used, quality = 0.50: HA ARG 48 + HE21 GLN 91 OK 50 97 58 90 2.0-5.9 1996=68, 1995/1.7=57, ~1162=12, 3.4/1064=12 HA GLU 113 - HE21 GLN 391 far 2 71 3 - 4.0-11.9 HA ARG 48 - HE21 GLN 391 far 0 97 0 - 5.0-18.8 HA ARG 66 - HE21 GLN 391 far 0 76 0 - 5.0-14.0 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 6.0-10.3 HD3 PRO 112 - HE21 GLN 91 far 0 89 0 - 7.0-12.7 HD3 PRO 112 - HE21 GLN 391 far 0 89 0 - 7.3-14.4 HD3 PRO 58 - HE21 GLN 391 far 0 99 0 - 8.2-12.9 HA GLU 113 - HE21 GLN 91 far 0 71 0 - 8.4-15.0 HD3 PRO 58 - HE21 GLN 91 far 0 99 0 - 8.4-14.0 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.8-11.3 HD2 PRO 97 - HE21 GLN 391 far 0 100 0 - 9.2-18.8 HD3 PRO 98 - HE21 GLN 91 far 0 96 0 - 9.7-11.9 Violated in 7 structures by 0.13 A. Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 5.29 A increased from 4.98 A): 2 out of 10 assignments used, quality = 0.99: HA GLN 91 + HE21 GLN 91 OK 96 100 98 99 2.2-5.3 5.5=88, 1858/1.7=77, ~1155=42, 427/6.7=22 HA PHE 92 + HE21 GLN 91 OK 66 81 90 91 1.7-6.3 5.4/1859=36, 3232/1064=36, 1407/3.5=28, 380/4.0=28...(8) HA PHE 92 - HE21 GLN 391 poor 16 81 20 - 2.7-14.3 HA GLN 59 - HE21 GLN 391 far 11 90 13 - 4.2-9.0 HA GLN 91 - HE21 GLN 391 far 2 100 3 - 4.9-17.9 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 6.6-12.1 HA GLN 59 - HE21 GLN 91 far 0 90 0 - 6.9-11.4 HA PRO 112 - HE21 GLN 391 far 0 99 0 - 7.1-13.9 HA ARG 46 - HE21 GLN 91 far 0 98 0 - 7.6-11.2 HA GLN 105 - HE21 GLN 91 far 0 100 0 - 9.0-14.7 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 1 out of 6 assignments used, quality = 0.68: HA ALA 95 + HE21 GLN 91 OK 68 95 73 99 2.5-5.4 ~1719=80, 2.1/1064=71, ~446=53, ~1162=40...(6) HA CYS 49 - HE21 GLN 91 poor 19 85 38 60 3.7-7.3 5.3/414=55, 5.9/1064=10 HA ALA 95 - HE21 GLN 391 far 7 95 8 - 2.8-16.0 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 5.8-10.6 HA CYS 49 - HE21 GLN 391 far 0 85 0 - 7.2-21.4 HA LEU 87 - HE21 GLN 391 far 0 92 0 - 8.3-16.6 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 HE21 GLN 91 - HE22 GLN 391 far 12 99 13 - 2.3-16.3 HE22 GLN 105 - HE22 GLN 91 far 0 90 0 - 7.7-12.3 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 7 99 8 - 2.3-16.3 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.96 A increased from 3.73 A): 1 out of 7 assignments used, quality = 0.94: H LEU 93 + H PHE 92 OK 94 99 95 100 1.9-3.8 421=99, 444/429=59, 440/4.5=40, 438/430=37...(15) H LEU 62 - H PHE 92 far 8 81 10 - 2.9-7.8 H LEU 62 - H PHE 392 far 4 81 5 - 3.7-9.6 H GLN 64 - H PHE 392 far 0 96 0 - 4.9-10.3 H GLN 64 - H PHE 92 far 0 96 0 - 6.4-10.0 H LEU 93 - H PHE 392 far 0 99 0 - 7.2-15.7 H LEU 45 - H PHE 92 far 0 57 0 - 8.2-12.9 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 4 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 1.7-3.5 413=99, 3.0/427=31, 1158/4.0=30, 403/406=29...(17) H GLN 91 - H PHE 392 far 0 100 0 - 5.0-14.7 H ALA 115 - H PHE 392 far 0 65 0 - 6.0-16.4 H ALA 115 - H PHE 92 far 0 65 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.91 A increased from 3.68 A): 1 out of 2 assignments used, quality = 0.95: H PHE 92 + H LEU 93 OK 95 100 95 100 1.9-3.8 419=96, 429/444=58, 4.5/440=39, 430/438=36...(15) H PHE 92 - H LEU 393 far 0 100 0 - 7.2-15.7 Violated in 0 structures by 0.00 A. Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.64 A increased from 3.43 A): 1 out of 8 assignments used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.7-3.6 438=99, 765/3283=38, 4.0/1176=38, 766/1179=32...(19) H LEU 62 - H GLY 394 far 6 81 8 - 2.9-11.6 H LEU 93 - H GLY 394 far 2 99 3 - 3.8-18.9 H LEU 62 - H GLY 94 far 0 81 0 - 5.1-10.1 H GLN 64 - H GLY 94 far 0 96 0 - 7.5-12.4 H GLN 64 - H GLY 394 far 0 96 0 - 7.6-12.8 HE1 HIS 51 - H GLY 94 far 0 89 0 - 8.3-15.6 H LEU 45 - H GLY 94 far 0 57 0 - 9.2-13.7 Violated in 0 structures by 0.00 A. Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 1 out of 6 assignments used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 1.8-3.3 431=100, 1177/2.9=34, 434/3.0=22, 438/439=19...(14) H ALA 61 - H ALA 395 far 10 97 10 - 1.8-9.1 H GLY 94 - H ALA 395 far 0 100 0 - 4.7-17.7 H ALA 61 - H ALA 95 far 0 97 0 - 5.0-10.2 H ALA 117 - H ALA 395 far 0 85 0 - 5.3-14.0 H ALA 117 - H ALA 95 far 0 85 0 - 8.0-13.0 Violated in 1 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 3.9-4.2 4.5=100 QD PHE 92 - H PHE 392 far 10 99 10 - 2.5-11.1 HE22 GLN 59 - H PHE 392 far 0 100 0 - 5.3-11.6 HZ PHE 92 - H PHE 392 far 0 87 0 - 5.5-14.4 H PHE 50 - H PHE 92 far 0 92 0 - 5.9-8.5 H LEU 96 - H PHE 92 far 0 71 0 - 6.7-8.2 H LEU 96 - H PHE 392 far 0 71 0 - 7.3-16.8 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.4-8.0 HE22 GLN 59 - H PHE 92 far 0 100 0 - 8.9-14.0 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.77: QE PHE 47 + H PHE 92 OK 77 100 78 100 4.1-5.4 2397/2401=74, 3154/3158=60, 402/406=55, 2405/1171=53...(11) QE PHE 47 - H PHE 392 far 0 100 0 - 6.7-12.7 H GLU 67 - H PHE 92 far 0 81 0 - 8.3-12.2 H GLU 67 - H PHE 392 far 0 81 0 - 8.6-12.6 HZ2 TRP 72 - H PHE 92 far 0 100 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.50 A increased from 5.06 A): 1 out of 6 assignments used, quality = 0.85: H ALA 95 + H PHE 92 OK 85 100 85 100 4.7-5.6 449/3.0=88, 431/430=74, 1111/1728=69, 1860/3.6=64...(13) H ALA 95 - H PHE 392 far 2 100 3 - 4.5-15.5 HE21 GLN 59 - H PHE 392 far 2 100 3 - 5.6-11.9 HE21 GLN 101 - H PHE 92 far 0 100 0 - 7.5-10.2 HE21 GLN 59 - H PHE 92 far 0 100 0 - 9.4-15.2 HE21 GLN 101 - H PHE 392 far 0 100 0 - 9.5-19.0 Violated in 4 structures by 0.01 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 11 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 2.9-3.6 3.6=97, 3.0/413=55, 5.9/429=21, 1863/421=21...(14) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.3-2.7 3.0=100 HA GLN 91 - H PHE 392 far 10 98 10 - 3.4-16.6 HA PRO 112 - H PHE 392 far 2 100 3 - 3.7-14.1 HA GLN 59 - H PHE 392 far 0 76 0 - 4.1-9.3 HA PRO 112 - H PHE 92 far 0 100 0 - 4.3-6.8 HA PHE 92 - H PHE 392 far 0 93 0 - 5.1-13.3 HA GLN 59 - H PHE 92 far 0 76 0 - 6.5-9.6 HB3 SER 111 - H PHE 92 far 0 92 0 - 7.5-12.1 HB3 SER 111 - H PHE 392 far 0 92 0 - 7.7-17.7 HA GLN 105 - H PHE 92 far 0 100 0 - 8.8-12.3 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 1 out of 7 assignments used, quality = 0.26: HA LEU 62 + H PHE 92 OK 26 73 43 85 2.4-6.3 3.0/1168=29, 1852/4.5=28, 3.9/1172=26, 2368/2401=18...(11) HA LEU 62 - H PHE 392 far 4 73 5 - 3.0-10.2 HA2 GLY 94 - H PHE 392 far 3 100 3 - 3.9-18.3 HA LEU 93 - H PHE 92 far 0 100 0 - 4.7-6.0 HA2 GLY 94 - H PHE 92 far 0 100 0 - 5.1-7.0 HA LEU 45 - H PHE 92 far 0 99 0 - 6.9-11.6 HA LEU 93 - H PHE 392 far 0 100 0 - 8.3-17.6 Violated in 13 structures by 0.53 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 5 assignments used, quality = 0.81: HB2 PHE 92 + H PHE 92 OK 81 89 100 91 2.2-3.2 4.0=54, 444/421=34, 2.4/129=29, 4286/2401=17...(12) HB2 PHE 92 - H PHE 392 far 0 89 0 - 4.8-14.1 HD2 ARG 66 - H PHE 392 far 0 100 0 - 4.9-11.8 HD2 ARG 66 - H PHE 92 far 0 100 0 - 7.5-11.8 HB2 CYS 49 - H PHE 92 far 0 100 0 - 9.3-12.1 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): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 3.8-4.9 419/438=77, 4.0/437=58, 426/431=57, 3.0/435=55...(16) H PHE 92 - H GLY 394 far 2 99 3 - 5.0-16.9 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 8 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 1.8-3.3 423=98, 2.9/1177=34, 3.0/434=22, 439/438=19...(14) HE21 GLN 59 - H GLY 394 far 2 100 3 - 2.0-10.2 HE21 GLN 101 - H GLY 94 far 0 100 0 - 3.7-6.0 H ALA 95 - H GLY 394 far 0 100 0 - 4.7-17.7 H GLY 57 - H GLY 394 far 0 100 0 - 6.6-14.1 HE21 GLN 59 - H GLY 94 far 0 100 0 - 7.4-16.8 HE21 GLN 101 - H GLY 394 far 0 100 0 - 8.1-20.9 H GLY 57 - H GLY 94 far 0 100 0 - 8.8-15.5 Violated in 1 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.94 A increased from 4.39 A): 2 out of 6 assignments used, quality = 0.98: QD PHE 92 + H GLY 94 OK 91 93 98 100 2.7-5.0 2.4/437=73, 4.6/438=66, 3289/3292=59, 1864/3.6=55...(17) H LEU 96 + H GLY 94 OK 77 100 78 100 3.7-5.6 4.6/431=69, 3.6/1177=68, 3.6/434=55, 461/2.9=52...(9) QD PHE 92 - H GLY 394 lone 1 93 25 4 2.0-13.5 HE22 GLN 59 - H GLY 394 lone 1 87 25 4 2.7-11.7 1721/5.7=2, 3.9/2213=1 H LEU 96 - H GLY 394 far 0 100 0 - 5.7-18.6 HE22 GLN 59 - H GLY 94 far 0 87 0 - 7.5-15.4 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 2 out of 6 assignments used, quality = 0.68: HE22 GLN 101 + H GLY 94 OK 49 96 53 97 3.5-5.5 3.5/1174=53, 3306/2.9=51, 3302/2.9=44, 1209/1181=32...(8) HE21 GLN 91 + H GLY 94 OK 37 60 73 85 1.9-5.6 1720/1177=48, 6.7/430=27, 447/431=21, 5.5/1861=21...(8) HE21 GLN 91 - H GLY 394 far 5 60 8 - 4.2-18.0 HE22 GLN 105 - H GLY 94 far 0 99 0 - 5.2-7.3 HE22 GLN 101 - H GLY 394 far 0 96 0 - 7.3-22.2 HE22 GLN 105 - H GLY 394 far 0 99 0 - 8.7-24.4 Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 1 out of 3 assignments used, quality = 0.90: HA ALA 95 + H GLY 94 OK 90 100 90 100 4.4-5.7 3.0/431=97, 2.1/1177=93, 6.3=58, 6.2/1181=38...(10) HA ALA 95 - H GLY 394 far 2 100 3 - 4.5-16.8 HA LEU 87 - H GLY 94 far 0 100 0 - 8.9-12.5 Violated in 3 structures by 0.06 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 = 0.92: HA PHE 92 + H GLY 94 OK 85 93 93 99 2.8-4.5 3.6/438=57, 449/431=47, 3.0/437=42, 3.0/430=41...(14) HA GLN 91 + H GLY 94 OK 49 98 53 94 3.3-4.9 3220/2.9=57, 3.6/430=37, 1860/431=32, 1863/438=28...(9) HA GLN 59 - H GLY 394 poor 15 76 20 - 0.5-10.5 HA PRO 112 - H GLY 394 far 2 100 3 - 3.0-16.6 HA PHE 92 - H GLY 394 far 0 93 0 - 4.6-16.1 HA GLN 91 - H GLY 394 far 0 98 0 - 5.5-20.1 HA PRO 112 - H GLY 94 far 0 100 0 - 5.9-9.0 HA GLN 59 - H GLY 94 far 0 76 0 - 6.1-11.5 HA GLN 105 - H GLY 94 far 0 100 0 - 7.3-10.0 HB3 SER 111 - H GLY 394 far 0 92 0 - 8.2-19.4 HA GLN 105 - H GLY 394 far 0 100 0 - 8.5-25.7 HB3 SER 111 - H GLY 94 far 0 92 0 - 9.2-14.4 HA ARG 46 - H GLY 94 far 0 100 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 3 out of 9 assignments used, quality = 1.00: HA2 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.4 2.9=100 HA3 GLY 94 + H GLY 94 OK 73 73 100 100 2.7-3.0 2.9=100 HA LEU 93 + H GLY 94 OK 35 96 38 97 2.5-3.6 3.6=55, 2.9/438=38, 2.9/1176=30, 2.9/3283=27...(16) HA2 GLY 94 - H GLY 394 far 0 99 0 - 3.9-20.7 HA LEU 93 - H GLY 394 far 0 96 0 - 4.5-19.9 HA3 GLY 94 - H GLY 394 far 0 73 0 - 4.8-20.7 HA LEU 62 - H GLY 94 far 0 89 0 - 4.9-9.0 HA LEU 62 - H GLY 394 far 0 89 0 - 5.2-13.0 HA LEU 45 - H GLY 94 far 0 100 0 - 7.1-11.6 Violated in 0 structures by 0.00 A. Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.92 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 92 + H GLY 94 OK 97 100 98 100 4.0-5.0 444/438=80, 4.0/430=54, 3.0/435=53, 2.4/432=39...(13) HB2 PHE 92 - H GLY 394 far 2 100 3 - 2.0-16.9 HD2 ARG 66 - H GLY 394 far 0 97 0 - 7.3-15.3 HB2 CYS 49 - H GLY 94 far 0 85 0 - 7.3-10.5 Violated in 1 structures by 0.01 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 6 assignments used, quality = 0.97: H GLY 94 + H LEU 93 OK 97 100 98 100 2.7-3.6 422=88, 3283/765=35, 1176/4.0=35, 1179/766=29...(19) H GLY 94 - H LEU 393 far 0 100 0 - 3.8-18.9 H ALA 117 - H LEU 393 far 0 85 0 - 5.1-16.9 H ALA 117 - H LEU 93 far 0 85 0 - 5.7-11.2 H ALA 61 - H LEU 93 far 0 97 0 - 5.8-11.5 H ALA 61 - H LEU 393 far 0 97 0 - 6.1-9.9 Violated in 1 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 5.50 A increased from 4.42 A): 1 out of 10 assignments used, quality = 0.95: H ALA 95 + H LEU 93 OK 95 97 98 100 3.9-5.5 431/438=93, 449/3.6=79, 3.4/3305=65, 3.4/3309=65...(16) HE21 GLN 59 - H LEU 393 far 15 99 15 - 3.8-10.3 HE21 GLN 101 - H LEU 93 far 7 100 8 - 4.5-7.7 HE21 GLN 64 - H LEU 393 far 5 63 8 - 4.5-13.9 H ALA 95 - H LEU 393 far 2 97 3 - 3.7-17.2 HE21 GLN 101 - H LEU 393 far 0 100 0 - 7.0-19.5 HE21 GLN 59 - H LEU 93 far 0 99 0 - 7.6-15.2 H PHE 47 - H LEU 93 far 0 68 0 - 8.9-13.7 H GLY 57 - H LEU 393 far 0 99 0 - 9.6-13.8 H GLY 57 - H LEU 93 far 0 99 0 - 9.7-15.6 Violated in 1 structures by 0.00 A. Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 1 out of 9 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 1.5-3.8 2.4/444=75, 4.6=65, 3289/3294=44, 4.5/421=41...(24) QD PHE 92 - H LEU 393 far 5 100 5 - 3.8-12.6 HE22 GLN 59 - H LEU 393 far 5 100 5 - 4.0-11.6 HZ PHE 92 - H LEU 393 far 4 71 5 - 3.2-15.3 HZ PHE 92 - H LEU 93 far 0 71 0 - 4.5-6.6 H LEU 96 - H LEU 93 far 0 87 0 - 4.7-7.0 H LEU 96 - H LEU 393 far 0 87 0 - 5.3-17.3 H PHE 50 - H LEU 93 far 0 78 0 - 6.6-9.6 HE22 GLN 59 - H LEU 93 far 0 100 0 - 7.0-14.2 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 3 assignments used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 5.9-7.9 H ARG 103 + H LEU 93 far 0 97 0 - 9.5-13.0 QE PHE 47 + H LEU 393 far 0 100 0 - 9.6-14.9 Violated in 20 structures by 1.98 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 2.9-3.6 3.6=100 HA PRO 112 + H LEU 93 OK 23 100 40 57 2.7-6.6 108/440=21, 385/444=18, 685/4.7=13, 3744/3197=8...(8) HA GLN 59 - H LEU 393 far 13 76 18 - 3.1-9.8 HA GLN 91 - H LEU 93 far 10 98 10 - 3.9-5.4 HA PRO 112 - H LEU 393 far 5 100 5 - 3.2-16.0 HA GLN 91 - H LEU 393 far 0 98 0 - 4.7-18.7 HA GLN 59 - H LEU 93 far 0 76 0 - 4.7-10.6 HA GLN 105 - H LEU 93 far 0 100 0 - 5.8-9.2 HB3 SER 111 - H LEU 93 far 0 92 0 - 6.1-11.8 HA PHE 92 - H LEU 393 far 0 93 0 - 6.7-14.8 HB3 SER 111 - H LEU 393 far 0 92 0 - 7.8-19.7 QA GLY 106 - H LEU 93 far 0 65 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 HA2 GLY 94 - H LEU 393 far 2 99 3 - 1.7-19.8 HA2 GLY 94 - H LEU 93 far 0 99 0 - 4.9-5.8 HA LEU 93 - H LEU 393 far 0 100 0 - 7.1-19.1 HA LEU 45 - H LEU 93 far 0 95 0 - 7.2-13.4 Violated in 0 structures by 0.00 A. Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.97: HB2 PHE 92 + H LEU 93 OK 97 98 100 99 1.6-3.3 2.4/440=54, 3249=50, 429/421=44, 1.8/3246=34...(19) HB2 PHE 92 - H LEU 393 far 0 98 0 - 5.1-16.0 HD2 ARG 66 - H LEU 393 far 0 100 0 - 7.3-15.7 HD2 ARG 66 - H LEU 93 far 0 100 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.41 A increased from 3.21 A): 2 out of 6 assignments used, quality = 0.88: H LEU 96 + H ALA 95 OK 83 100 90 93 2.0-3.6 452=51, 3.6/1111=50, 461/3.4=25, 4.9/1113=23...(10) QD PHE 92 + H ALA 95 OK 27 93 33 88 2.5-5.0 3.7/449=32, 4.5/426=19, 4.6/439=18, 148/1113=18...(14) HE22 GLN 59 - H ALA 395 far 13 87 15 - 2.5-8.9 QD PHE 92 - H ALA 395 far 9 93 10 - 1.7-11.9 H LEU 96 - H ALA 395 far 0 100 0 - 4.0-16.4 HE22 GLN 59 - H ALA 95 far 0 87 0 - 7.1-13.5 Violated in 1 structures by 0.01 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.75: HE22 GLN 91 + H ALA 95 OK 75 100 75 100 1.6-5.6 1719/1111=91, ~1720=62, ~1064=49, 5.5/1860=46...(9) HE22 GLN 91 - H ALA 395 far 7 100 8 - 2.1-17.4 Violated in 1 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 5.50 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.84: HE22 GLN 101 + H ALA 95 OK 68 96 73 99 3.0-6.1 3306/3.4=60, 3302/3.4=56, 433/431=46, 1209/1113=45...(8) HE21 GLN 91 + H ALA 95 OK 49 60 83 100 1.8-4.6 1.7/446=82, 1720/1111=82, ~1719=70, 5.5/1860=46...(10) HE21 GLN 91 - H ALA 395 far 5 60 8 - 2.8-16.7 HE22 GLN 105 - H ALA 95 far 0 99 0 - 6.1-9.4 HE22 GLN 101 - H ALA 395 far 0 96 0 - 7.1-20.1 HE22 GLN 105 - H ALA 395 far 0 99 0 - 8.3-22.8 Violated in 0 structures by 0.00 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.6-2.9 3.0=100 HA ALA 95 - H ALA 395 far 2 95 3 - 2.6-15.7 HA CYS 49 - H ALA 95 far 0 85 0 - 5.3-8.3 HA CYS 49 - H ALA 395 far 0 85 0 - 9.7-20.9 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 4.35 A increased from 3.86 A): 1 out of 10 assignments used, quality = 0.89: HA PHE 92 + H ALA 95 OK 89 99 90 100 2.6-4.5 3241=76, 3232/2.9=63, 3.0/426=43, 435/431=41...(14) HA PHE 92 - H ALA 395 far 2 99 3 - 2.7-14.4 HA GLN 91 - H ALA 95 far 0 89 0 - 4.8-6.3 HA PRO 112 - H ALA 395 far 0 99 0 - 5.0-14.6 HA PRO 112 - H ALA 95 far 0 99 0 - 5.1-9.6 HA GLN 91 - H ALA 395 far 0 89 0 - 5.8-18.5 HA GLN 105 - H ALA 95 far 0 95 0 - 8.1-12.1 HB3 SER 111 - H ALA 95 far 0 99 0 - 9.7-15.2 HB3 SER 111 - H ALA 395 far 0 99 0 - 9.8-17.6 HA GLN 105 - H ALA 395 far 0 95 0 - 9.9-23.6 Violated in 3 structures by 0.02 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.54 A increased from 3.34 A): 3 out of 9 assignments used, quality = 1.00: HA2 GLY 94 + H ALA 95 OK 99 99 100 100 2.4-3.4 3.4=100 HA3 GLY 94 + H ALA 95 OK 73 73 100 100 3.0-3.6 3.4=100 HA LEU 93 + H ALA 95 OK 25 96 28 94 3.2-5.0 3.6/431=51, 2.9/439=25, 3332/1113=24, 5.3/449=23...(15) HA LEU 93 - H ALA 395 far 2 96 3 - 3.7-18.0 HA2 GLY 94 - H ALA 395 far 0 99 0 - 4.2-18.9 HA LEU 62 - H ALA 395 far 0 89 0 - 4.7-11.7 HA LEU 62 - H ALA 95 far 0 89 0 - 4.9-8.5 HA3 GLY 94 - H ALA 395 far 0 73 0 - 5.1-19.4 HA LEU 45 - H ALA 95 far 0 100 0 - 8.3-13.4 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 21 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.4-2.8 3.0=100 HA GLN 91 - H LEU 389 far 2 83 3 - 2.4-15.1 QA GLY 127 - H GLN 101 far 0 70 0 - 5.2-16.5 HA ALA 116 - H GLN 101 far 0 56 0 - 5.8-11.8 HA ALA 115 - H GLN 401 far 0 78 0 - 6.1-20.2 QA GLY 121 - H GLN 401 far 0 51 0 - 6.2-17.6 HA GLN 91 - H LEU 89 far 0 83 0 - 6.6-7.6 HA ALA 116 - H GLN 401 far 0 56 0 - 6.8-15.7 HA LEU 89 - H LEU 389 far 0 93 0 - 7.1-12.9 HA GLN 105 - H GLN 101 far 0 58 0 - 7.4-9.3 HA GLN 59 - H LEU 389 far 0 99 0 - 7.5-11.1 HA GLN 59 - H GLN 401 far 0 86 0 - 8.3-12.8 HA ALA 115 - H GLN 101 far 0 78 0 - 8.3-12.3 QA GLY 106 - H GLN 401 far 0 87 0 - 8.3-25.3 HA GLN 82 - H LEU 89 far 0 100 0 - 8.3-10.4 HA ALA 115 - H LEU 89 far 0 95 0 - 8.8-12.6 QA GLY 121 - H GLN 101 far 0 51 0 - 8.9-12.5 QA GLY 106 - H GLN 101 far 0 87 0 - 9.0-10.0 HA GLN 59 - H LEU 89 far 0 99 0 - 9.0-11.1 HA GLN 105 - H GLN 401 far 0 58 0 - 9.3-26.1 HA ALA 116 - H LEU 89 far 0 71 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.55 A increased from 3.34 A): 2 out of 9 assignments used, quality = 0.97: H ALA 95 + H LEU 96 OK 90 100 93 97 2.0-3.6 445=76, 1111/3.6=54, 3.4/461=27, 1113/4.9=25...(10) HE21 GLN 101 + H LEU 96 OK 67 100 73 93 2.2-5.5 1198/3.8=35, 1194/1183=31, 1201/1188=24, 3.5/4101=24...(13) HE21 GLN 59 - H LEU 396 far 17 100 18 - 2.2-8.6 H GLY 57 - H LEU 396 far 7 100 8 - 1.6-12.2 H ALA 95 - H LEU 396 far 0 100 0 - 4.0-16.4 H GLY 57 - H LEU 96 far 0 100 0 - 4.3-11.3 HE21 GLN 101 - H LEU 396 far 0 100 0 - 6.5-18.7 HE21 GLN 59 - H LEU 96 far 0 100 0 - 7.1-13.6 H LEU 122 - H LEU 396 far 0 63 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.1-3.8 224/454=84, 466=80, 3.6/3438=67, 3.0/2032=52...(12) H GLU 99 - H GLN 401 far 0 100 0 - 7.5-22.2 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 11 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 1.9-2.3 231=94, 3.0/474=39, 3495/1136=32, 3532/1134=25...(18) H ARG 103 - H GLN 101 far 0 97 0 - 3.5-4.4 H GLU 67 - H LEU 389 far 0 64 0 - 3.9-12.4 QE PHE 47 - H LEU 89 far 0 87 0 - 4.4-6.3 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 5.5-8.9 H GLU 67 - H LEU 89 far 0 64 0 - 6.1-9.8 QE PHE 47 - H LEU 389 far 0 87 0 - 6.6-10.2 HZ2 TRP 72 - H LEU 389 far 0 87 0 - 8.6-14.8 H ARG 103 - H GLN 401 far 0 97 0 - 8.7-23.1 H ILE 100 - H GLN 401 far 0 100 0 - 9.1-20.2 H TRP 72 - H LEU 89 far 0 64 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 4.45 A increased from 3.56 A): 3 out of 13 assignments used, quality = 0.95: HA3 GLY 94 + HE21 GLN 101 OK 87 90 98 99 1.6-4.4 3306/1.7=60, ~3302=43, 3340/1198=40, 3307=39...(15) HA2 GLY 94 + HE21 GLN 101 OK 41 92 45 99 2.8-5.8 ~3306=49, 3302/1.7=48, ~456=42, 1.8/3307=39...(15) HA LEU 93 + HE21 GLN 101 OK 35 83 48 89 2.0-6.3 2.9/1199=46, 3332/1201=40, 3260/1202=24, 1865=22...(8) HA VAL 104 - HE21 GLN 401 far 2 71 3 - 4.7-23.0 HA GLU 113 - HE21 GLN 401 far 2 68 3 - 4.5-17.4 HA LEU 93 - HE21 GLN 401 far 0 83 0 - 5.2-20.4 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 5.4-10.1 HA3 GLY 94 - HE21 GLN 401 far 0 90 0 - 6.3-21.7 HA2 GLY 94 - HE21 GLN 401 far 0 92 0 - 6.3-21.7 HA LEU 62 - HE21 GLN 101 far 0 98 0 - 8.9-13.2 HA LEU 62 - HE21 GLN 401 far 0 98 0 - 9.2-16.9 HA GLU 113 - HE21 GLN 101 far 0 68 0 - 9.4-16.4 HA LEU 45 - HE21 GLN 101 far 0 98 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.97 A increased from 3.73 A): 2 out of 12 assignments used, quality = 0.85: HA3 GLY 94 + HE22 GLN 101 OK 75 90 90 92 1.8-3.8 3306=51, 1.8/3302=37, 455/1.7=34, 2.9/433=26...(9) HA2 GLY 94 + HE22 GLN 101 OK 40 92 48 93 2.7-5.4 1.8/3306=52, 3302=34, 2.9/433=26, ~455=25...(9) HA LEU 93 - HE22 GLN 101 far 10 83 13 - 2.5-7.1 HA LEU 93 - HE22 GLN 401 far 2 83 3 - 3.9-21.7 HA VAL 104 - HE22 GLN 401 far 2 71 3 - 4.0-24.1 HA GLU 113 - HE22 GLN 401 far 2 68 3 - 3.8-17.0 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 6.8-11.2 HA3 GLY 94 - HE22 GLN 401 far 0 90 0 - 7.1-23.2 HA2 GLY 94 - HE22 GLN 401 far 0 92 0 - 7.1-23.1 HA LEU 62 - HE22 GLN 101 far 0 98 0 - 8.9-12.5 HA LEU 45 - HE22 GLN 101 far 0 98 0 - 9.0-14.2 HA LEU 62 - HE22 GLN 401 far 0 98 0 - 9.6-17.4 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 2.2-3.0 467=99, 1134/3533=47, 3531/1214=47, 1793/2.9=42...(19) H GLY 127 - H ALA 102 far 0 96 0 - 5.7-19.8 H GLN 59 - H ALA 402 far 0 96 0 - 8.6-14.8 H ALA 116 - H ALA 402 far 0 100 0 - 8.9-19.4 H ALA 116 - H ALA 102 far 0 100 0 - 9.0-14.1 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.1-3.1 230=98, 242/2.9=58, 244/3.6=32, 3583/1211=22...(18) H ILE 100 - H ALA 102 far 7 100 8 - 3.5-4.4 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 2.2-3.6 3.6=100 HA ALA 95 - H LEU 396 far 15 100 15 - 2.2-15.3 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 5 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.7-2.9 3.0=100 HA LEU 96 - H LEU 396 far 0 99 0 - 4.3-15.1 HA GLU 114 - H LEU 396 far 0 65 0 - 7.0-16.1 HA GLU 90 - H LEU 96 far 0 76 0 - 9.6-11.7 HA GLU 90 - H LEU 396 far 0 76 0 - 9.7-21.1 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 2 out of 12 assignments used, quality = 0.49: HA3 GLY 94 + H LEU 96 OK 35 90 45 85 2.8-5.2 3.4/445=46, 3340/3.8=37, 6.5=22, 2.9/432=19...(8) HA2 GLY 94 + H LEU 96 OK 22 92 30 78 3.6-5.9 3.4/445=46, 6.5=22, 2.9/432=19, 8.4/1186=10...(8) HA LEU 93 - H LEU 96 far 8 83 10 - 3.5-5.9 HA2 GLY 94 - H LEU 396 far 2 92 3 - 4.2-19.4 HA3 GLY 94 - H LEU 396 far 2 90 3 - 4.2-19.2 HA LEU 93 - H LEU 396 far 2 83 3 - 3.3-18.2 HA GLU 113 - H LEU 396 far 0 68 0 - 5.4-12.3 HA LEU 62 - H LEU 96 far 0 98 0 - 6.2-9.4 HA LEU 62 - H LEU 396 far 0 98 0 - 6.6-14.2 HA VAL 104 - H LEU 396 far 0 71 0 - 6.7-20.5 HA VAL 104 - H LEU 96 far 0 71 0 - 7.9-11.5 HA GLU 113 - H LEU 96 far 0 68 0 - 8.2-12.4 Violated in 15 structures by 0.70 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.30: HA GLN 101 + H LEU 96 OK 30 100 30 100 4.3-6.5 3521=70, 3509/3.8=63, 3331/1188=61, 656/1183=56...(13) HA GLN 101 - H LEU 396 far 0 100 0 - 5.4-18.9 Violated in 18 structures by 0.80 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.4-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 7 68 10 - 4.1-9.7 HD3 PRO 97 - H LEU 396 far 2 100 3 - 4.2-16.1 HB2 PHE 50 - H LEU 396 far 0 68 0 - 8.4-18.5 QD ARG 103 - H LEU 396 far 0 97 0 - 9.5-21.8 Violated in 0 structures by 0.00 A. Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.6-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.2-3.6 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 5.9-7.3 HA ARG 103 - H GLU 399 far 0 68 0 - 6.4-26.2 HA ARG 103 - H GLU 99 far 0 68 0 - 7.7-9.6 HA GLU 99 - H GLU 399 far 0 100 0 - 8.8-24.5 HA PRO 98 - H GLU 399 far 0 100 0 - 9.4-25.6 HA ALA 102 - H GLU 399 far 0 73 0 - 9.6-27.1 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 11 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.8-4.1 2.5/1190=81, 5.6=66, 1.8/3444=64, 8.2/1192=21...(8) HD2 PRO 97 - H GLU 99 far 2 83 3 - 4.9-6.6 QA GLY 128 - H GLU 99 far 0 100 0 - 5.3-19.7 HA GLU 54 - H GLU 399 far 0 99 0 - 6.2-15.6 HD3 PRO 98 - H GLU 399 far 0 100 0 - 6.5-24.9 HD3 PRO 58 - H GLU 399 far 0 76 0 - 6.6-12.3 HA GLU 54 - H GLU 99 far 0 99 0 - 6.6-11.8 HD3 PRO 58 - H GLU 99 far 0 76 0 - 7.9-15.6 HD2 PRO 126 - H GLU 99 far 0 90 0 - 8.0-15.6 HD2 PRO 97 - H GLU 399 far 0 83 0 - 8.4-19.5 QA GLY 128 - H GLU 399 far 0 100 0 - 8.9-26.9 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 3.1-3.8 453=100, 454/224=91, 3438/3.6=75, 2032/3.0=63...(12) H GLY 127 - H GLU 99 far 0 100 0 - 5.8-18.5 H GLN 101 - H GLU 399 far 0 100 0 - 7.5-22.2 H GLN 59 - H GLU 399 far 0 100 0 - 8.7-14.6 H ALA 116 - H GLU 399 far 0 96 0 - 9.9-18.9 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.2-3.0 457=93, 3533/1134=47, 1214/4.0=43, 2.9/1793=39...(19) H GLY 106 - H GLN 101 far 0 78 0 - 7.9-8.8 H GLY 106 - H GLN 401 far 0 78 0 - 8.1-26.3 H LEU 45 - H LEU 89 far 0 62 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 0 out of 10 assignments used, quality = 0.00: QD PHE 92 + H LEU 89 far 2 77 3 - 5.1-6.9 H LEU 96 + H GLN 101 far 0 100 0 - 5.5-7.3 HE22 GLN 59 + H GLN 401 far 0 87 0 - 6.1-11.1 H LEU 96 + H GLN 401 far 0 100 0 - 7.1-19.0 QD PHE 92 + H GLN 101 far 0 93 0 - 7.4-10.1 QD PHE 92 + H LEU 389 far 0 77 0 - 7.5-11.5 HE22 GLN 59 + H GLN 101 far 0 87 0 - 8.1-15.9 QD PHE 92 + H GLN 401 far 0 93 0 - 9.0-16.3 HE22 GLN 59 + H LEU 389 far 0 70 0 - 9.2-14.5 H LEU 96 + H LEU 389 far 0 87 0 - 9.9-17.1 Violated in 19 structures by 0.37 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.20 A increased from 3.53 A): 2 out of 9 assignments used, quality = 0.98: HA PRO 98 + H GLN 101 OK 97 100 98 100 3.0-4.3 3438=94, 3437/467=46, 3.6/453=46, 3448/1793=36...(18) HA LEU 86 + H LEU 89 OK 33 51 73 90 3.1-5.2 408/404=37, 1886/3.9=33, 3.6/366=31, 3088=31...(8) HA GLU 99 - H GLN 101 far 14 96 15 - 4.1-5.1 HA LEU 118 - H GLN 401 far 2 60 3 - 4.1-19.5 HA LEU 86 - H LEU 389 far 0 51 0 - 5.1-14.1 HA ARG 103 - H GLN 101 far 0 85 0 - 6.3-7.2 HA PRO 98 - H GLN 401 far 0 100 0 - 7.6-23.7 HA LEU 118 - H GLN 101 far 0 60 0 - 8.2-12.9 HA ARG 103 - H GLN 401 far 0 85 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.92 A increased from 4.14 A): 1 out of 25 assignments used, quality = 0.48: HD3 PRO 112 + H LEU 89 OK 48 51 95 99 2.2-5.2 2.3/3811=75, 2.3/3813=64, 411/404=58, 3758/3.9=39...(8) HA ARG 66 - H LEU 89 poor 18 64 28 - 3.3-7.0 HA LEU 62 - H LEU 89 far 13 87 15 - 4.5-8.2 HA VAL 104 - H GLN 401 far 2 87 3 - 5.0-22.5 HA ARG 66 - H LEU 389 far 2 64 3 - 4.7-10.2 HA2 GLY 94 - H LEU 389 far 0 62 0 - 5.3-17.7 HA LEU 93 - H GLN 101 far 0 65 0 - 5.5-9.3 HA LEU 84 - H LEU 89 far 0 74 0 - 6.3-8.0 HA3 GLY 94 - H GLN 101 far 0 98 0 - 6.4-9.2 HA LEU 62 - H LEU 389 far 0 87 0 - 6.5-11.3 HA3 GLY 94 - H LEU 389 far 0 83 0 - 6.5-18.6 HA VAL 104 - H GLN 101 far 0 87 0 - 6.6-7.7 HD3 PRO 112 - H LEU 389 far 0 51 0 - 6.7-14.0 HA3 GLY 94 - H GLN 401 far 0 98 0 - 7.2-22.2 HA GLU 113 - H LEU 389 far 0 68 0 - 7.6-14.8 HA GLU 113 - H LEU 89 far 0 68 0 - 7.8-10.3 HA2 GLY 94 - H GLN 101 far 0 78 0 - 7.8-10.4 HA2 GLY 94 - H GLN 401 far 0 78 0 - 8.1-22.5 HA LEU 93 - H LEU 89 far 0 51 0 - 8.4-10.5 HA LEU 84 - H LEU 389 far 0 74 0 - 9.0-11.1 HA LEU 93 - H GLN 401 far 0 65 0 - 9.5-21.8 HA LEU 45 - H LEU 89 far 0 74 0 - 9.5-12.9 HA GLU 113 - H GLN 401 far 0 85 0 - 9.6-16.7 HA LEU 93 - H LEU 389 far 0 51 0 - 9.7-17.6 HA2 GLY 94 - H LEU 89 far 0 62 0 - 9.8-11.5 Violated in 1 structures by 0.01 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 2.7-2.9 2.9=100 HA GLN 101 - H GLN 401 far 0 100 0 - 7.6-20.8 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 = 0.52: HB2 PHE 92 + H LEU 89 OK 52 100 53 99 4.8-6.6 3168/3.0=89, 3185/3198=60, ~3192=50, 3238/2314=38 HD2 ARG 66 - H LEU 389 poor 14 97 50 30 1.4-12.6 3150/4.3=24, 2.5/1137=4, 2808/4.3=4 HD2 ARG 66 - H LEU 89 far 7 97 8 - 4.9-10.6 HA CYS 69 - H LEU 89 far 0 90 0 - 6.9-10.0 HB2 PHE 92 - H LEU 389 far 0 100 0 - 7.2-13.9 HB2 PHE 92 - H GLN 101 far 0 87 0 - 9.5-12.0 Violated in 11 structures by 0.23 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 1 out of 13 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.2-3.5 3.6=98, 3.0/454=65, 3.0/1136=60, 422/1677=40...(19) HA PRO 112 - H LEU 89 far 0 62 0 - 4.4-7.0 HA PHE 92 - H LEU 89 far 0 83 0 - 5.8-7.3 QA GLY 121 - H GLN 401 far 0 71 0 - 6.2-17.6 HB3 SER 111 - H LEU 89 far 0 84 0 - 6.7-10.0 HA GLN 105 - H GLN 101 far 0 63 0 - 7.4-9.3 HA ILE 100 - H GLN 401 far 0 98 0 - 7.4-20.6 HA PHE 92 - H LEU 389 far 0 83 0 - 7.4-13.0 HA PRO 112 - H LEU 389 far 0 62 0 - 8.6-14.1 QA GLY 121 - H GLN 101 far 0 71 0 - 8.9-12.5 HB3 SER 111 - H LEU 389 far 0 84 0 - 9.0-18.3 HA GLN 105 - H GLN 401 far 0 63 0 - 9.3-26.1 HA PHE 92 - H GLN 101 far 0 98 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 5.10 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 3.8-5.0 3523=100, 656/1194=88, 4089/3.5=82, 3.0/1197=81...(14) HA GLN 101 - HE21 GLN 401 far 0 100 0 - 6.0-21.0 Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 5.50 A increased from 4.72 A): 1 out of 7 assignments used, quality = 0.82: HA PRO 98 + HE21 GLN 101 OK 82 100 83 100 2.9-5.7 3436=99, 478/1.7=82, 3438/481=45, 4094/3.5=41...(13) HA ARG 103 - HE21 GLN 101 far 0 85 0 - 6.4-10.6 HA LEU 118 - HE21 GLN 401 far 0 60 0 - 6.5-21.9 HA PHE 50 - HE21 GLN 101 far 0 78 0 - 7.2-10.4 HA GLU 99 - HE21 GLN 101 far 0 96 0 - 7.4-9.4 HA ARG 103 - HE21 GLN 401 far 0 85 0 - 9.4-26.2 HA PRO 98 - HE21 GLN 401 far 0 100 0 - 10.0-24.5 Violated in 6 structures by 0.04 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 = 0.38: HA GLN 101 + HE22 GLN 101 OK 38 96 40 100 3.9-6.0 4089/3.5=88, 656/3.5=87, 475/1.7=87, 5.8=87...(10) HA GLN 101 - HE22 GLN 401 far 10 96 10 - 4.5-22.4 HD3 PRO 109 - HE22 GLN 401 far 0 68 0 - 5.9-25.8 HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 8.2-13.1 Violated in 20 structures by 0.32 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 5.50 A increased from 4.80 A): 1 out of 8 assignments used, quality = 0.94: HA PRO 98 + HE22 GLN 101 OK 94 100 95 99 3.9-5.7 476/1.7=82, 3438/6.7=44, 4094/3.5=41, 3437/6.8=40...(8) HA LEU 118 - HE22 GLN 401 far 3 60 5 - 4.9-21.5 HA PHE 50 - HE22 GLN 101 far 0 78 0 - 6.6-10.4 HA ARG 103 - HE22 GLN 101 far 0 85 0 - 6.9-11.2 HA PRO 98 - HE22 GLN 401 far 0 100 0 - 8.3-26.1 HA ARG 103 - HE22 GLN 401 far 0 85 0 - 8.4-27.5 HA GLU 99 - HE22 GLN 101 far 0 96 0 - 8.6-9.9 HA GLU 99 - HE22 GLN 401 far 0 96 0 - 9.5-26.3 Violated in 4 structures by 0.02 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 59 - HE22 GLN 401 far 0 99 0 - 2.8-10.8 H ALA 95 - HE22 GLN 101 far 0 97 0 - 3.0-6.1 H GLY 57 - HE22 GLN 401 far 0 99 0 - 6.0-15.8 H LEU 122 - HE22 GLN 401 far 0 81 0 - 6.6-20.8 H ALA 95 - HE22 GLN 401 far 0 97 0 - 7.1-20.1 HE21 GLN 101 - HE22 GLN 401 far 0 100 0 - 7.3-23.4 H GLY 57 - HE22 GLN 101 far 0 99 0 - 8.8-13.9 HE21 GLN 64 - HE22 GLN 101 far 0 63 0 - 9.2-15.6 HE21 GLN 64 - HE22 GLN 401 far 0 63 0 - 9.6-16.4 HE21 GLN 59 - HE22 GLN 101 far 0 99 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 far 0 81 0 - 2.7-6.6 HE22 GLN 101 - HE21 GLN 401 far 0 100 0 - 7.3-23.4 HE22 GLN 105 - HE21 GLN 401 far 0 81 0 - 7.4-24.7 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.50 A increased from 4.66 A): 2 out of 6 assignments used, quality = 0.94: H GLN 101 + HE21 GLN 101 OK 92 100 93 100 4.2-5.4 1134/4.5=86, 1135/1197=83, 4109/1194=82, 4105/3.5=78...(17) H ALA 116 + HE21 GLN 401 OK 23 100 28 84 3.9-18.8 482/1.7=82, 2.9/1658=6 H GLN 59 - HE21 GLN 401 lone 3 96 23 14 2.8-12.2 3365/3364=4, 840/1658=3, 3358/3355=3, 3352/3350=3 H ALA 116 - HE21 GLN 101 far 0 100 0 - 7.3-11.7 H GLN 101 - HE21 GLN 401 far 0 100 0 - 7.3-21.1 H GLN 59 - HE21 GLN 101 far 0 96 0 - 8.5-13.4 Violated in 0 structures by 0.00 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 0 out of 6 assignments used, quality = 0.00: H ALA 116 - HE22 GLN 401 poor 17 100 23 75 3.8-18.6 982/1207=68, 481/1.7=16, ~1658=4 H GLN 101 - HE22 GLN 101 far 10 100 10 - 5.5-6.3 H GLN 59 - HE22 GLN 401 far 10 96 10 - 4.1-12.7 H GLN 101 - HE22 GLN 401 far 2 100 3 - 5.5-22.6 H ALA 116 - HE22 GLN 101 far 0 100 0 - 7.7-13.1 H GLN 59 - HE22 GLN 101 far 0 96 0 - 9.8-13.0 Violated in 9 structures by 0.25 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 5.3-6.5 HA PRO 97 + H ALA 402 far 0 68 0 - 6.2-23.7 Violated in 20 structures by 1.68 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 2.7-2.8 2.9=100 HA PRO 98 + H ALA 102 OK 56 83 80 84 1.6-3.6 3438/467=24, 3437=24, 3448/2.9=22, ~1796=17...(13) HA GLU 99 - H ALA 102 far 0 97 0 - 4.2-5.0 HA PRO 98 - H ALA 402 far 0 83 0 - 8.4-26.4 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.3-3.6 3.6=100 HD3 PRO 109 - H ALA 402 far 0 68 0 - 8.7-28.1 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.7-12.1 HA GLN 101 - H ALA 402 far 0 96 0 - 9.8-23.3 Violated in 0 structures by 0.00 A. Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 1 out of 7 assignments used, quality = 0.96: H ARG 103 + H VAL 104 OK 96 97 100 98 2.2-2.8 239/3.6=42, 226=38, 3568/3569=29, 495/637=26...(16) H ILE 100 - H VAL 104 far 0 100 0 - 5.7-6.7 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 7.3-9.1 H ILE 100 - H VAL 404 far 0 100 0 - 7.6-21.9 QE PHE 47 - H GLU 41 far 0 85 0 - 7.9-9.4 H TRP 72 - H GLU 41 far 0 62 0 - 8.2-10.0 H GLU 67 - H GLU 341 far 0 62 0 - 8.5-18.5 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.2-2.7 491=99, 1233/4.0=50, 1232/4.5=34, 529/4.8=27...(8) HE21 GLN 107 - H ARG 108 far 0 73 0 - 4.4-6.7 H SER 111 - H ARG 108 far 0 99 0 - 7.1-8.2 H SER 111 - H ARG 408 far 0 99 0 - 8.0-29.6 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.8-3.8 489/1.7=78, 3588/2.3=66, 3571=57, 3941/3919=44...(13) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 7.5-15.6 HA3 GLY 94 - HE22 GLN 407 far 0 95 0 - 7.8-25.8 HD2 PRO 97 - HE22 GLN 407 far 0 89 0 - 8.8-20.7 HA2 GLY 110 - HE22 GLN 107 far 0 87 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 4 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.8-3.2 488/1.7=75, 3588/2.3=64, 3573=49, 2.3/1240=42...(15) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 8.4-16.4 HD2 PRO 97 - HE21 GLN 407 far 0 73 0 - 9.0-19.6 HA3 GLY 94 - HE21 GLN 407 far 0 99 0 - 9.1-25.1 Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.93: H GLY 106 + H GLN 107 OK 93 99 100 94 2.2-2.8 4.7=59, 4.6/509=29, 524/528=29, 5.6/1235=26...(10) H ALA 102 - H GLN 407 far 0 99 0 - 7.2-28.3 H ALA 102 - H GLN 107 far 0 99 0 - 8.5-9.4 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.95: H ARG 108 + H GLN 107 OK 95 99 100 96 2.2-2.7 487=81, 4.0/1233=44, 4.5/1232=29, 4.8/529=23...(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 4 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.2-2.8 4.7=100 HE21 GLN 107 + H GLY 106 OK 68 73 100 93 3.4-5.0 ~503=47, 506/2.5=47, 6.6/490=35, 508/5.9=29...(7) H SER 111 - H GLY 406 far 0 99 0 - 9.4-29.3 H SER 111 - H GLY 106 far 0 99 0 - 9.7-12.3 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 = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.4-2.9 637=100, 3.2/1219=44, 3576/3577=30, 486/495=27...(16) H GLY 121 - H GLN 405 far 0 100 0 - 6.1-23.9 H ALA 115 - H GLN 405 far 0 73 0 - 6.6-23.5 H ALA 115 - H GLN 105 far 0 73 0 - 7.6-11.4 H GLY 121 - H GLN 105 far 0 100 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.61 A increased from 4.09 A): 1 out of 3 assignments used, quality = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.4-4.5 486/637=84, 3.6/513=66, 3583/1219=59, 1794/1218=52...(15) H ILE 100 - H GLN 105 far 0 95 0 - 7.4-8.7 H ILE 100 - H GLN 405 far 0 95 0 - 9.6-24.1 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 5 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 2.6-4.8 1591=92, 1588/2.3=70, 1587/4.0=69, 2.1/1223=59...(8) HA PRO 98 - HE21 GLN 105 far 2 63 3 - 4.3-8.1 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.0-11.3 HA PRO 98 - HE21 GLN 405 far 0 63 0 - 8.5-27.8 HD2 PRO 112 - HE21 GLN 405 far 0 100 0 - 10.0-23.7 Violated in 3 structures by 0.02 A. Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.50 A increased from 5.03 A): 1 out of 5 assignments used, quality = 0.91: HA ALA 102 + HE22 GLN 105 OK 91 98 93 100 1.9-5.6 496/1.7=92, 1588/2.3=85, 1587/4.0=83, ~1223=62...(9) HA PRO 98 - HE22 GLN 105 poor 8 83 33 31 4.5-8.1 4094/1229=30 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 7.8-11.3 HA PRO 98 - HE22 GLN 405 far 0 83 0 - 8.0-28.3 HD2 PRO 112 - HE22 GLN 405 far 0 99 0 - 9.3-22.8 Violated in 3 structures by 0.01 A. Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 2 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 100 100 2.5-3.5 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.4 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 PRO 98 + H ARG 408 far 0 83 0 - 6.3-29.5 HA ALA 102 + H ARG 408 far 0 98 0 - 6.4-32.1 HA ALA 102 + H ARG 108 far 0 98 0 - 8.5-10.4 Violated in 20 structures by 5.66 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.78 A increased from 4.25 A): 1 out of 6 assignments used, quality = 0.28: HA GLN 105 + H ARG 108 OK 28 95 93 32 3.3-4.6 6.9/491=31 HB3 SER 111 - H ARG 408 far 0 99 0 - 7.1-28.9 HA GLN 105 - H ARG 408 far 0 95 0 - 7.6-33.1 QA GLY 127 - H ARG 108 far 0 85 0 - 8.7-22.0 HA PRO 112 - H ARG 108 far 0 99 0 - 9.2-11.3 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.64: HD2 PRO 109 + H ARG 108 OK 64 78 100 82 2.0-3.0 4.8=54, 2.3/1247=35, 3940/1251=28, 8.0/487=12 Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.36 A increased from 4.76 A): 1 out of 9 assignments used, quality = 0.97: QA GLY 106 + HE22 GLN 107 OK 97 100 98 100 2.6-5.4 506/1.7=82, ~1232=63, 4.4/504=59, 5.2/512=47...(10) HA GLN 105 - HE22 GLN 107 far 7 73 10 - 5.0-7.3 HA ALA 115 - HE22 GLN 107 far 7 95 8 - 4.8-8.7 QA GLY 121 - HE22 GLN 107 far 5 65 8 - 4.9-10.1 QA GLY 127 - HE22 GLN 107 far 2 87 3 - 4.7-16.5 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 6.6-11.4 HA ALA 115 - HE22 GLN 407 far 0 95 0 - 7.3-25.7 HA GLN 105 - HE22 GLN 407 far 0 73 0 - 8.3-31.0 QA GLY 121 - HE22 GLN 407 far 0 65 0 - 9.6-23.6 Violated in 2 structures by 0.02 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 107 + HE22 GLN 107 OK 97 99 98 100 2.2-5.3 508/1.7=91, 5.3=86, ~1232=52, 4.4/503=49...(8) HA LEU 122 - HE22 GLN 107 far 9 76 13 - 3.8-9.8 HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.4-8.7 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 6.7-12.3 Violated in 3 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 - 7.8-15.3 HD3 PRO 97 + HE21 GLN 407 far 0 71 0 - 8.4-20.3 Violated in 20 structures by 5.77 A. Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.25 A increased from 4.66 A): 1 out of 9 assignments used, quality = 0.99: QA GLY 106 + HE21 GLN 107 OK 99 100 100 99 3.0-5.3 503/1.7=77, 4.4/508=63, ~1232=61, 7.3/489=34...(10) HA GLN 105 - HE21 GLN 107 far 11 89 13 - 5.1-7.4 QA GLY 127 - HE21 GLN 107 far 5 97 5 - 5.0-17.0 QA GLY 121 - HE21 GLN 107 far 2 83 3 - 5.2-9.6 HA ALA 115 - HE21 GLN 107 far 2 83 3 - 5.4-8.4 HA ALA 115 - HE21 GLN 407 far 0 83 0 - 7.7-24.5 QA GLY 121 - HE21 GLN 407 far 0 83 0 - 8.4-23.4 HA GLN 105 - HE21 GLN 407 far 0 89 0 - 9.3-29.8 HA PRO 112 - HE21 GLN 107 far 0 76 0 - 9.8-13.2 Violated in 2 structures by 0.01 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.13 A increased from 4.83 A): 2 out of 7 assignments used, quality = 0.89: HA ARG 103 + HE21 GLN 107 OK 85 100 98 87 3.4-5.2 5.3/489=52, 4.5/1240=37, 3.0/1238=29, ~1243=23...(6) HA LEU 118 + HE21 GLN 107 OK 26 99 28 97 4.3-7.5 887/3915=81, 3.0/1239=62, 3.9/3920=34, 3578/3584=25 HA PRO 98 - HE21 GLN 407 far 2 73 3 - 2.0-26.4 HA LEU 118 - HE21 GLN 407 far 0 99 0 - 7.1-24.9 HA ARG 103 - HE21 GLN 407 far 0 100 0 - 9.1-29.4 HA2 GLY 57 - HE21 GLN 407 far 0 76 0 - 9.4-20.3 HA PRO 98 - HE21 GLN 107 far 0 73 0 - 9.9-12.0 Violated in 1 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.87: HA GLN 107 + HE21 GLN 107 OK 87 99 90 97 2.5-5.0 504/1.7=65, 5.3=61, ~1232=41, 4.4/506=40...(9) HA LEU 122 - HE21 GLN 107 far 4 76 5 - 4.1-9.7 HA ARG 108 - HE21 GLN 107 far 0 87 0 - 6.5-8.7 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 6.8-12.2 Violated in 5 structures by 0.08 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 3.8-4.4 3.6/528=74, 3.5/1235=71, 4.6/490=63, 1216/6.2=49...(9) H GLN 105 - H GLN 407 far 0 99 0 - 9.7-30.5 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 3 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 8.3-12.8 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 8.5-11.2 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 = 0.89: H GLN 105 + HE22 GLN 107 OK 89 92 100 97 4.5-5.5 3.6/488=80, 5.2/503=50, 4.4/1243=30, 509/6.6=24...(7) H GLN 105 - HE22 GLN 407 far 0 92 0 - 7.9-29.6 Violated in 1 structures by 0.00 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 4.06 A increased from 3.82 A): 1 out of 5 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.3-4.2 1594=82, 1587/1216=66, 2.1/1218=49, 1586/1219=48...(12) HA PRO 98 - H GLN 405 far 0 83 0 - 5.7-27.4 HA PRO 98 - H GLN 105 far 0 83 0 - 5.9-8.2 HA GLU 99 - H GLN 105 far 0 97 0 - 8.4-9.7 HA GLU 99 - H GLN 405 far 0 97 0 - 10.0-27.6 Violated in 2 structures by 0.01 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 10 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.4-4.8 QA GLY 121 - H GLN 405 far 0 100 0 - 6.5-22.8 QA GLY 127 - H GLN 105 far 0 97 0 - 7.7-18.0 HA PRO 112 - H GLN 105 far 0 100 0 - 9.1-11.6 HA GLN 59 - H GLN 405 far 0 76 0 - 9.2-16.0 QA GLY 121 - H GLN 105 far 0 100 0 - 9.3-12.3 HB3 SER 111 - H GLN 405 far 0 92 0 - 9.8-26.6 HA PHE 92 - H GLN 105 far 0 93 0 - 9.8-11.9 HA GLN 91 - H GLN 105 far 0 98 0 - 9.9-13.4 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 11 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.4-3.6 3.6=100 HA3 GLY 94 - H GLN 105 far 0 95 0 - 6.5-10.5 HA3 GLY 94 - H GLN 405 far 0 95 0 - 6.7-25.2 HD3 PRO 58 - H GLN 405 far 0 93 0 - 8.3-15.5 HA GLU 113 - H GLN 405 far 0 100 0 - 8.6-20.5 HA2 GLY 110 - H GLN 105 far 0 87 0 - 9.0-12.9 HD2 PRO 97 - H GLN 105 far 0 89 0 - 9.2-11.7 HD3 PRO 58 - H GLN 105 far 0 93 0 - 9.3-17.8 HA VAL 104 - H GLN 405 far 0 100 0 - 9.4-27.2 HD2 PRO 126 - H GLN 105 far 0 81 0 - 9.7-18.3 HD2 PRO 97 - H GLN 405 far 0 89 0 - 9.7-20.5 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.85 A increased from 4.31 A): 1 out of 4 assignments used, quality = 0.85: HA GLN 101 + H GLN 105 OK 85 85 100 100 3.6-5.0 738/637=79, 3597/1219=73, 3598/3577=55, 5.4/513=49...(7) HD3 PRO 109 - H GLN 105 far 2 85 3 - 4.6-7.4 HD3 PRO 109 - H GLN 405 far 0 85 0 - 8.8-29.7 HA GLN 101 - H GLN 405 far 0 85 0 - 8.9-24.8 Violated in 3 structures by 0.02 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 11 assignments used, quality = 0.80: HA GLN 105 + HE21 GLN 105 OK 80 83 98 100 2.2-5.1 460/2.3=82, 5.4=75, ~1215=52, ~3605=51...(7) QA GLY 121 - HE21 GLN 405 far 4 89 5 - 4.6-22.3 HA ILE 100 - HE21 GLN 105 far 2 89 3 - 5.1-10.8 HA GLN 91 - HE21 GLN 105 far 0 73 0 - 6.1-11.9 HA GLN 105 - HE21 GLN 405 far 0 83 0 - 6.9-30.2 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 8.0-11.0 HA PRO 112 - HE21 GLN 405 far 0 93 0 - 8.0-22.0 HA PRO 112 - HE21 GLN 105 far 0 93 0 - 8.2-11.9 HB3 SER 111 - HE21 GLN 405 far 0 100 0 - 8.3-25.6 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 8.8-20.9 QA GLY 121 - HE21 GLN 105 far 0 89 0 - 9.2-16.0 Violated in 4 structures by 0.03 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HD3 ARG 108 + HE21 GLN 105 far 0 99 0 - 8.0-12.6 HD3 ARG 108 + HE21 GLN 405 far 0 99 0 - 8.7-34.6 Violated in 20 structures by 5.06 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 11 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.6-5.1 5.4=100 QA GLY 121 - HE22 GLN 405 far 0 97 0 - 6.1-22.2 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 6.1-11.1 HA PRO 112 - HE22 GLN 405 far 0 99 0 - 6.8-21.6 HA GLN 91 - HE22 GLN 105 far 0 89 0 - 7.0-10.3 HA GLN 105 - HE22 GLN 405 far 0 95 0 - 7.4-29.4 HB3 SER 111 - HE22 GLN 405 far 0 99 0 - 7.8-25.1 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 7.9-12.1 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 7.9-10.2 QA GLY 127 - HE22 GLN 105 far 0 85 0 - 9.4-21.9 HA GLN 91 - HE22 GLN 405 far 0 89 0 - 9.7-25.4 Violated in 1 structures by 0.01 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.79: HA LEU 93 + HE22 GLN 105 OK 79 97 88 93 3.1-6.1 881/1231=73, 3.9/1230=72, 5.3/3306=4 HA2 GLY 94 - HE22 GLN 105 poor 15 92 23 72 4.7-8.4 6.2/1230=46, 6.2/1231=44, 1.8/3306=8 HA2 GLY 94 - HE22 GLN 405 far 0 92 0 - 7.0-25.5 HA LEU 93 - HE22 GLN 405 far 0 97 0 - 8.2-24.7 HA LEU 45 - HE22 GLN 105 far 0 81 0 - 9.5-17.2 Violated in 4 structures by 0.05 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.50 A increased from 5.10 A): 1 out of 6 assignments used, quality = 0.93: HA ALA 102 + H GLY 106 OK 93 98 95 100 4.2-5.7 1587/4.0=82, 513/4.6=71, 1588/4.7=59, 1586/5.6=53...(7) HA PRO 98 - H GLY 406 far 2 83 3 - 5.1-29.1 HA PRO 98 - H GLY 106 far 0 83 0 - 7.9-10.2 HA GLU 99 - H GLY 406 far 0 97 0 - 8.6-29.2 HA ALA 102 - H GLY 406 far 0 98 0 - 8.7-31.5 HA GLU 99 - H GLY 106 far 0 97 0 - 9.6-11.2 Violated in 8 structures by 0.08 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 2.2-2.3 2.5=100 QA GLY 121 - H GLY 406 far 0 100 0 - 7.2-24.9 QA GLY 127 - H GLY 106 far 0 100 0 - 7.2-18.6 QA GLY 121 - H GLY 106 far 0 100 0 - 9.3-13.0 HB3 SER 111 - H GLY 406 far 0 78 0 - 9.7-29.2 Violated in 0 structures by 0.00 A. Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 1 out of 6 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 97 3.3-4.5 528/490=76, 6.8=49, 3588/6.9=32, 8.2/522=25...(7) HD3 PRO 98 - H GLY 406 far 0 85 0 - 5.8-27.6 QA GLY 128 - H GLY 106 far 0 78 0 - 6.2-22.2 HA3 GLY 94 - H GLY 406 far 0 63 0 - 8.7-27.3 HA3 GLY 94 - H GLY 106 far 0 63 0 - 9.2-13.1 HA2 GLY 110 - H GLY 106 far 0 100 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 3.0=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.2-4.8 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 3 assignments used, quality = 0.00: HA ALA 102 + H GLN 407 far 0 99 0 - 6.9-30.8 HA ALA 102 + H GLN 107 far 0 99 0 - 6.9-7.8 HA GLU 99 + H GLN 407 far 0 71 0 - 9.0-28.9 Violated in 20 structures by 3.43 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.90: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.9 2.6=100 HA GLN 105 + H GLN 107 OK 40 100 45 89 3.2-4.1 3.6/490=39, 3.0/509=29, 4.7/1235=25, 500/491=24...(10) QA GLY 127 - H GLN 107 far 0 100 0 - 7.3-19.6 QA GLY 121 - H GLN 107 far 0 100 0 - 8.4-12.2 HB3 SER 111 - H GLN 407 far 0 78 0 - 8.7-28.6 QA GLY 121 - H GLN 407 far 0 100 0 - 9.0-24.3 HA GLN 105 - H GLN 407 far 0 100 0 - 9.4-31.6 HA PRO 112 - H GLN 107 far 0 99 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 7 assignments used, quality = 0.82: HA VAL 104 + H GLN 107 OK 82 85 100 97 2.8-4.2 2.3/1235=65, 3.6/509=41, 3588/1232=35, 524/490=35...(10) QA GLY 128 - H GLN 107 far 0 78 0 - 6.3-22.6 HD3 PRO 98 - H GLN 407 far 0 85 0 - 7.2-26.7 HA3 GLY 94 - H GLN 407 far 0 63 0 - 8.2-26.3 HA2 GLY 110 - H GLN 107 far 0 100 0 - 9.2-10.2 HA GLU 113 - H GLN 407 far 0 87 0 - 9.4-22.6 HA3 GLY 94 - H GLN 107 far 0 63 0 - 9.6-14.2 Violated in 1 structures by 0.00 A. Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.84 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.90: HD3 PRO 109 + H GLN 107 OK 90 97 98 95 3.9-5.1 4.8/491=61, 3616/3.3=55, 3708=35, 7.2/1232=28...(7) Violated in 1 structures by 0.01 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 0 out of 2 assignments used, quality = 0.00: QD ARG 103 + H GLN 107 far 4 87 5 - 4.7-8.3 QD ARG 124 + H GLN 107 far 0 100 0 - 9.3-18.4 Violated in 19 structures by 1.48 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 3.04 A increased from 2.86 A): 1 out of 4 assignments used, quality = 0.90: H VAL 119 + H LEU 118 OK 90 100 98 92 2.1-2.9 4.6=28, 3969/4239=25, 1310/4.0=25, 1311/4.0=23...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.1-7.1 H VAL 119 - H LEU 418 far 0 100 0 - 5.5-19.4 H VAL 119 - H ARG 423 far 0 46 0 - 9.7-19.9 Violated in 2 structures by 0.02 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.4-3.2 599=100, 807/1312=42, 806/3979=38, 805/3967=34...(12) H ASP 120 - H VAL 419 far 0 100 0 - 5.4-17.7 H ALA 55 - H VAL 419 far 0 98 0 - 5.6-16.6 Violated in 1 structures by 0.00 A. Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 1 out of 6 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=51, 1693/1695=27, ~2075=14...(14) H GLN 59 - H ALA 117 far 0 85 0 - 5.0-9.3 H GLN 59 - H ALA 417 far 0 85 0 - 5.2-10.9 H ALA 116 - H ALA 417 far 0 100 0 - 5.3-15.1 H GLN 101 - H ALA 417 far 0 96 0 - 6.3-16.7 H GLN 101 - H ALA 117 far 0 96 0 - 8.8-14.0 Violated in 6 structures by 0.07 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.91: H GLU 114 + H ALA 115 OK 91 100 100 91 2.0-3.0 1277/1282=37, 4.7=25, 3869/3870=24, 535/543=23...(14) H LEU 118 - H ALA 115 far 0 100 0 - 4.4-5.4 H GLU 114 - H ALA 415 far 0 100 0 - 6.3-18.5 H LEU 118 - H ALA 415 far 0 100 0 - 9.0-19.9 Violated in 2 structures by 0.01 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 4 assignments used, quality = 0.98: H GLU 113 + H GLU 114 OK 98 99 100 99 2.2-3.1 536=86, 1268/4.2=35, 543/534=34, 3827/1280=34...(18) H GLY 110 - H GLU 414 far 0 100 0 - 4.5-23.1 H GLY 110 - H GLU 114 far 0 100 0 - 5.8-7.4 H GLU 113 - H GLU 414 far 0 99 0 - 8.0-17.1 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.2-3.1 535=99, 4.2/1268=40, 1280/3827=39, 534/543=38...(19) H LEU 118 - H GLU 113 far 0 100 0 - 7.5-8.9 H GLU 114 - H GLU 413 far 0 100 0 - 8.0-17.1 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 2.3-2.8 538=81, 3.6/553=33, 4.0/1261=32, 1254/1260=25...(14) H GLU 113 - H SER 111 far 0 99 0 - 4.9-6.5 H GLU 113 - H SER 411 far 0 99 0 - 6.5-19.6 H GLY 110 - H SER 411 far 0 100 0 - 8.0-26.1 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 2.3-2.8 537=99, 553/3.6=38, 1261/4.0=37, 3.0/559=29...(15) H GLN 107 - H GLY 110 far 0 92 0 - 6.5-7.8 H SER 111 - H GLY 410 far 0 99 0 - 8.0-26.1 Violated in 0 structures by 0.00 A. Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 0 out of 4 assignments used, quality = 0.00: H GLU 114 + H GLY 410 far 2 100 3 - 4.5-23.1 H GLU 114 + H GLY 110 far 0 100 0 - 5.8-7.4 H LEU 118 + H GLY 110 far 0 98 0 - 7.7-9.6 H LEU 118 + H GLY 410 far 0 98 0 - 8.6-24.9 Violated in 19 structures by 1.43 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.50 A increased from 5.16 A): 1 out of 3 assignments used, quality = 0.40: H ALA 115 + H GLY 110 OK 40 95 43 100 3.8-6.4 1283/4.0=80, 542/537=77, 3870/1252=58, 4.9/1253=52...(10) H ALA 115 - H GLY 410 far 0 95 0 - 7.1-23.1 H GLN 91 - H GLY 110 far 0 90 0 - 8.6-11.4 Violated in 20 structures by 0.71 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 5.00 A increased from 4.00 A): 1 out of 3 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 3.9-4.9 563=100, 3.4/3857=78, 534/542=73, 3869/1259=71...(13) H GLU 114 - H SER 411 far 0 100 0 - 6.2-21.5 H LEU 118 - H SER 111 far 0 100 0 - 7.7-9.0 Violated in 0 structures by 0.00 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.70 A increased from 4.17 A): 1 out of 5 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 2.9-4.5 566=98, 3859/3857=68, 1284/1263=66, 534/563=62...(12) H GLN 91 - H SER 111 far 0 73 0 - 7.5-10.6 H GLN 91 - H SER 411 far 0 73 0 - 8.7-20.2 H ALA 115 - H SER 411 far 0 100 0 - 8.7-21.4 H VAL 104 - H SER 111 far 0 73 0 - 9.5-13.5 Violated in 2 structures by 0.03 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.95: H ALA 115 + H GLU 113 OK 95 100 95 100 3.9-4.4 564=87, 534/535=83, 567/2.9=57, 3804/3.5=55...(16) H GLN 91 - H GLU 413 far 2 73 3 - 4.2-15.3 H ALA 115 - H GLU 413 far 0 100 0 - 6.6-16.7 H GLN 91 - H GLU 113 far 0 73 0 - 7.2-10.7 Violated in 0 structures by 0.00 A. Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 5.49 A increased from 4.88 A): 1 out of 8 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.4-5.6 634=99, 565/543=83, 2.9/1271=70, 3805/3.5=69...(12) H LEU 89 - H GLU 113 far 2 100 3 - 5.4-8.0 H LEU 89 - H GLU 413 far 0 100 0 - 5.9-14.3 H GLN 59 - H GLU 113 far 0 85 0 - 6.2-10.8 H ALA 116 - H GLU 413 far 0 100 0 - 6.8-15.3 H LEU 68 - H GLU 413 far 0 100 0 - 7.6-16.2 H GLN 59 - H GLU 413 far 0 85 0 - 8.2-12.1 H LEU 68 - H GLU 113 far 0 100 0 - 8.8-15.5 Violated in 1 structures by 0.01 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 = 0.92: HA SER 111 + H GLU 113 OK 92 100 93 100 3.9-5.5 3.0/550=86, 3732/549=80, 572/535=59, 3.8/3816=56...(10) HA SER 111 - H GLU 413 far 0 100 0 - 6.7-18.0 Violated in 3 structures by 0.03 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 13 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.6-2.9 2.9=100 HA3 GLY 94 - H GLU 413 far 2 95 3 - 3.6-16.4 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-4.2 HA LEU 62 - H GLU 413 far 0 83 0 - 4.5-10.4 HA LEU 62 - H GLU 113 far 0 83 0 - 4.5-9.6 HA ARG 66 - H GLU 113 far 0 100 0 - 5.4-12.5 HD3 PRO 112 - H GLU 413 far 0 100 0 - 5.9-15.8 HA GLU 113 - H GLU 413 far 0 100 0 - 7.1-14.6 HA2 GLY 110 - H GLU 113 far 0 87 0 - 7.6-9.3 HA2 GLY 110 - H GLU 413 far 0 87 0 - 8.0-22.3 HA ARG 66 - H GLU 413 far 0 100 0 - 8.2-12.0 HD3 PRO 58 - H GLU 413 far 0 93 0 - 8.3-14.6 HD3 PRO 58 - H GLU 113 far 0 93 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 1 out of 12 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.5-3.6 3.5=100 HA GLN 91 - H GLU 413 far 7 98 8 - 2.0-16.0 HB3 SER 111 - H GLU 113 far 5 92 5 - 3.9-5.7 HA PRO 112 - H GLU 413 far 0 100 0 - 4.6-14.5 HA GLN 59 - H GLU 113 far 0 76 0 - 4.6-8.1 HA PHE 92 - H GLU 413 far 0 93 0 - 5.0-12.4 HA PHE 92 - H GLU 113 far 0 93 0 - 6.5-10.0 HA GLN 59 - H GLU 413 far 0 76 0 - 7.1-12.0 HA GLN 105 - H GLU 413 far 0 100 0 - 8.3-23.2 HB3 SER 111 - H GLU 413 far 0 92 0 - 8.7-19.3 HA GLN 91 - H GLU 113 far 0 98 0 - 9.3-12.8 HA ARG 46 - H GLU 413 far 0 100 0 - 9.9-21.0 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 8 assignments used, quality = 0.97: HD2 PRO 112 + H GLU 113 OK 97 99 100 98 2.6-3.4 2.3/3814=44, 3815=42, 3763/550=40, 3771/1268=39...(13) HA GLN 64 - H GLU 413 far 7 99 8 - 2.9-16.2 HA ALA 63 - H GLU 113 far 2 71 3 - 4.0-11.4 HA ALA 63 - H GLU 413 far 0 71 0 - 4.8-13.2 HA PHE 50 - H GLU 413 far 0 92 0 - 5.8-17.8 HA TYR 52 - H GLU 413 far 0 71 0 - 6.0-15.7 HD2 PRO 112 - H GLU 413 far 0 99 0 - 7.4-16.5 HA GLN 64 - H GLU 113 far 0 99 0 - 7.7-15.3 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 = 0.89: HB2 SER 111 + H GLU 113 OK 89 100 93 97 2.3-4.4 3736=69, 3763/549=46, 3.0/545=39, 3728/5.6=29...(9) HA ALA 61 - H GLU 413 poor 20 100 20 - 1.8-12.5 HB THR 56 - H GLU 413 far 0 81 0 - 6.9-18.2 HA ARG 108 - H GLU 413 far 0 100 0 - 7.9-24.5 HB2 SER 111 - H GLU 413 far 0 100 0 - 8.5-17.9 HA ALA 61 - H GLU 113 far 0 100 0 - 8.5-12.6 Violated in 3 structures by 0.05 A. Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 100 100 2.8-2.9 3.0=100 HA SER 111 - H SER 411 far 0 100 0 - 9.3-22.6 Violated in 0 structures by 0.00 A. Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 4.11 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 3.7-4.4 2.3/1261=74, 3.6/537=66, 2.3/3702=51, 3856/3857=43...(12) Violated in 6 structures by 0.04 A. Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.93 A increased from 3.70 A): 1 out of 7 assignments used, quality = 1.00: HB2 SER 111 + H SER 111 OK 100 100 100 100 3.3-3.9 3.8=100 HA ARG 108 - H SER 111 far 0 100 0 - 5.7-6.7 HB2 SER 111 - H SER 411 far 0 100 0 - 6.8-22.2 HA ALA 61 - H SER 411 far 0 100 0 - 7.3-17.3 HA ARG 108 - H SER 411 far 0 100 0 - 7.4-29.3 HB THR 56 - H SER 411 far 0 81 0 - 8.6-21.6 HA GLN 107 - H SER 111 far 0 90 0 - 8.9-9.9 Violated in 3 structures by 0.02 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 - 5.3-6.5 HA GLU 114 + H SER 411 far 0 100 0 - 6.4-23.4 HA GLU 85 + H SER 111 far 0 98 0 - 8.4-11.9 HA ALA 63 + H SER 411 far 0 85 0 - 9.1-16.6 HA ALA 63 + H SER 111 far 0 85 0 - 9.5-15.9 Violated in 20 structures by 1.89 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.4-3.1 3.8=100 HA PRO 112 - H SER 111 far 0 93 0 - 4.8-5.2 HA GLN 105 - H SER 411 far 0 83 0 - 6.4-28.0 HA GLN 105 - H SER 111 far 0 83 0 - 7.0-10.2 HA GLN 91 - H SER 411 far 0 73 0 - 7.4-21.2 HA PHE 92 - H SER 111 far 0 100 0 - 7.5-11.8 HB3 SER 111 - H SER 411 far 0 100 0 - 7.9-23.9 HA GLN 91 - H SER 111 far 0 73 0 - 8.8-12.9 HA PHE 92 - H SER 411 far 0 100 0 - 9.3-17.5 HA PRO 112 - H SER 411 far 0 93 0 - 9.9-19.3 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 8 assignments used, quality = 1.00: HA2 GLY 110 + H SER 111 OK 100 100 100 100 2.9-3.4 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.7-5.0 HA GLU 113 - H SER 411 far 0 87 0 - 6.3-18.6 HA3 GLY 94 - H SER 411 far 0 63 0 - 6.3-21.6 HA GLU 113 - H SER 111 far 0 87 0 - 7.1-8.0 HA VAL 104 - H SER 111 far 0 85 0 - 8.0-11.4 HA3 GLY 94 - H SER 111 far 0 63 0 - 8.9-14.9 HD3 PRO 112 - H SER 411 far 0 97 0 - 9.5-20.5 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.6-5.1 3.0/537=96, 6.4=53, ~3722=44, 3.0/3725=32...(7) HA SER 111 - H GLY 410 far 0 90 0 - 7.7-24.3 Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.90: HA3 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 2.9=100 HA ARG 108 - H GLY 110 poor 15 85 35 50 3.3-4.4 5.7/1254=20, 5.7/1256=17, 6.6=14, 3635/8.8=6 HB2 SER 111 - H GLY 410 far 0 95 0 - 5.1-24.0 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.7-6.6 HA ALA 61 - H GLY 410 far 0 83 0 - 8.5-19.1 HB THR 56 - H GLY 410 far 0 99 0 - 8.8-22.9 HA ARG 108 - H GLY 410 far 0 85 0 - 9.5-30.9 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 9 assignments used, quality = 1.00: HA2 GLY 110 + H GLY 110 OK 100 100 100 100 2.8-3.0 2.9=100 HA GLU 113 - H GLY 410 far 0 87 0 - 5.9-20.0 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.4-7.2 HA VAL 104 - H GLY 110 far 0 85 0 - 6.8-9.8 HA3 GLY 94 - H GLY 410 far 0 63 0 - 7.6-23.7 HA3 GLY 94 - H GLY 110 far 0 63 0 - 7.9-14.0 HD3 PRO 112 - H GLY 410 far 0 97 0 - 8.4-22.2 HA GLU 113 - H GLY 110 far 0 87 0 - 8.8-10.4 HA2 GLY 110 - H GLY 410 far 0 100 0 - 9.9-28.7 Violated in 0 structures by 0.00 A. Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 4.90 A increased from 3.92 A): 1 out of 3 assignments used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 3.9-4.9 541=94, 3857/3.4=76, 542/534=70, 1259/3869=68...(13) H SER 111 - H GLU 414 far 0 100 0 - 6.2-21.5 H GLN 107 - H GLU 414 far 0 99 0 - 7.6-25.6 Violated in 1 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.67 A increased from 4.15 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 3.9-4.4 543=100, 536/534=86, 2.9/567=62, 3.5/3804=62...(16) H GLY 110 - H ALA 115 far 10 97 10 - 3.8-6.4 H GLU 113 - H ALA 415 far 0 100 0 - 6.6-16.7 H GLY 110 - H ALA 415 far 0 97 0 - 7.1-23.1 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.99: H ALA 116 + H ALA 115 OK 99 100 100 99 2.3-2.9 630=87, 982/2.9=50, 2.9/1285=31, 966/3.0=23...(15) H LEU 89 - H ALA 115 far 0 100 0 - 7.0-10.4 H GLN 59 - H ALA 115 far 0 85 0 - 7.2-11.1 H GLN 59 - H ALA 415 far 0 85 0 - 7.4-12.0 H ALA 116 - H ALA 415 far 0 100 0 - 7.6-16.1 H GLN 101 - H ALA 415 far 0 96 0 - 8.6-19.6 Violated in 0 structures by 0.00 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 2.9-4.5 542=100, 3857/3859=69, 1263/1284=67, 563/534=63...(12) H GLN 107 - H ALA 415 far 0 99 0 - 7.0-25.4 H GLN 107 - H ALA 115 far 0 99 0 - 7.7-10.0 H SER 111 - H ALA 415 far 0 100 0 - 8.7-21.4 Violated in 2 structures by 0.02 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.83 A increased from 4.07 A): 1 out of 15 assignments used, quality = 0.90: HA GLU 113 + H ALA 115 OK 90 100 90 100 3.8-4.6 3.6/534=87, 2.9/543=73, 3842/1285=61, 5.5/1282=50...(16) HA3 GLY 94 - H ALA 415 far 9 95 10 - 2.2-18.2 HA GLU 113 - H ALA 415 far 2 100 3 - 4.9-15.8 HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.5-6.4 HA2 GLY 110 - H ALA 115 far 0 87 0 - 5.8-7.6 HA VAL 104 - H ALA 115 far 0 100 0 - 6.6-10.1 HD3 PRO 58 - H ALA 415 far 0 93 0 - 6.7-14.1 HA LEU 62 - H ALA 415 far 0 83 0 - 7.1-13.5 HA LEU 62 - H ALA 115 far 0 83 0 - 7.6-11.1 HA VAL 104 - H ALA 415 far 0 100 0 - 8.0-22.4 HA3 GLY 94 - H ALA 115 far 0 95 0 - 8.6-14.0 HD3 PRO 58 - H ALA 115 far 0 93 0 - 9.2-13.2 HA ARG 66 - H ALA 115 far 0 100 0 - 9.5-15.1 HD3 PRO 112 - H ALA 415 far 0 100 0 - 9.5-18.2 HD2 PRO 97 - H ALA 415 far 0 89 0 - 9.5-15.7 Violated in 0 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.4-3.6 3.6=100 HA GLU 114 - H ALA 415 far 0 100 0 - 6.1-20.1 HA TYR 52 - H ALA 415 far 0 96 0 - 6.5-16.2 HA ALA 63 - H ALA 115 far 0 96 0 - 7.2-13.8 HD2 PRO 58 - H ALA 415 far 0 100 0 - 8.2-14.7 HA LEU 96 - H ALA 415 far 0 76 0 - 8.4-14.3 HA ALA 63 - H ALA 415 far 0 96 0 - 8.6-15.3 HA LEU 96 - H ALA 115 far 0 76 0 - 9.0-13.6 HD2 PRO 58 - H ALA 115 far 0 100 0 - 9.1-13.0 HA GLU 85 - H ALA 115 far 0 90 0 - 9.4-13.1 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 14 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.7-2.9 3.0=100 HA GLN 105 - H ALA 415 far 0 73 0 - 4.6-24.5 HA ALA 116 - H ALA 115 far 0 71 0 - 5.0-5.4 HA LEU 89 - H ALA 115 far 0 93 0 - 5.1-8.4 HA GLN 91 - H ALA 415 far 0 83 0 - 5.8-19.0 HA GLN 59 - H ALA 115 far 0 99 0 - 6.1-9.1 HA GLN 105 - H ALA 115 far 0 73 0 - 6.5-10.3 HA ALA 115 - H ALA 415 far 0 95 0 - 6.9-19.3 HA LEU 89 - H ALA 415 far 0 93 0 - 7.4-17.3 HA ALA 116 - H ALA 415 far 0 71 0 - 7.8-15.0 QA GLY 106 - H ALA 415 far 0 100 0 - 7.9-25.0 HA GLN 59 - H ALA 415 far 0 99 0 - 8.4-12.1 QA GLY 121 - H ALA 115 far 0 65 0 - 9.4-10.9 QA GLY 106 - H ALA 115 far 0 100 0 - 9.4-11.6 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 10 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.7-2.9 3.0=100 HA ALA 63 - H GLU 114 far 0 100 0 - 5.4-13.6 HA GLN 64 - H GLU 414 far 0 76 0 - 5.5-18.8 HA TYR 52 - H GLU 414 far 0 100 0 - 6.2-17.0 HA ALA 63 - H GLU 414 far 0 100 0 - 7.7-14.5 HA GLU 85 - H GLU 114 far 0 73 0 - 8.1-11.5 HA GLU 114 - H GLU 414 far 0 97 0 - 8.5-20.8 HD2 PRO 58 - H GLU 414 far 0 99 0 - 9.1-15.5 HD2 PRO 58 - H GLU 114 far 0 99 0 - 9.8-14.3 HA GLN 64 - H GLU 114 far 0 76 0 - 9.8-17.4 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 14 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.2-3.6 3.6=100 HA3 GLY 94 - H GLU 414 far 5 99 5 - 3.1-17.7 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.0-5.9 HA GLU 113 - H GLU 414 far 0 100 0 - 6.5-16.6 HA2 GLY 110 - H GLU 114 far 0 71 0 - 6.9-7.7 HA LEU 62 - H GLU 414 far 0 95 0 - 7.0-12.9 HA LEU 62 - H GLU 114 far 0 95 0 - 7.1-11.8 HA2 GLY 110 - H GLU 414 far 0 71 0 - 7.3-24.4 HD3 PRO 112 - H GLU 414 far 0 96 0 - 7.6-17.9 HD3 PRO 58 - H GLU 414 far 0 81 0 - 7.8-15.2 HA ARG 66 - H GLU 114 far 0 99 0 - 8.5-14.8 HA VAL 104 - H GLU 114 far 0 100 0 - 8.7-12.8 HA VAL 104 - H GLU 414 far 0 100 0 - 9.4-22.8 HD3 PRO 58 - H GLU 114 far 0 81 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.46 A increased from 5.14 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.5-5.2 3.0/563=79, 545/535=71, 4.8/3803=53, ~3857=49...(13) HA SER 111 - H GLU 414 far 0 100 0 - 7.5-20.0 Violated in 0 structures by 0.00 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 12 100 13 - 4.3-5.8 HA PRO 109 + H ALA 415 far 0 100 0 - 8.4-23.6 Violated in 20 structures by 1.38 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 94 1.9-3.1 1694/1695=59, 4.6=33, 3912/1293=28, 3916/1297=24...(13) H GLU 114 - H ALA 117 far 0 98 0 - 4.2-5.3 H LEU 118 - H ALA 417 far 0 100 0 - 5.4-18.4 H GLU 114 - H ALA 417 far 0 98 0 - 8.5-18.7 Violated in 3 structures by 0.01 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.31 A increased from 4.25 A): 1 out of 12 assignments used, quality = 0.60: HA GLU 113 + H ALA 117 OK 60 71 88 97 3.7-5.0 1623/1294=66, 975/533=63, 5.4/577=55, 3837/1299=32...(6) HD3 PRO 58 - H ALA 417 far 17 99 18 - 3.7-11.6 HD3 PRO 98 - H ALA 417 far 10 96 10 - 4.3-17.0 HA GLU 54 - H ALA 417 far 0 99 0 - 6.2-17.8 HA VAL 104 - H ALA 117 far 0 68 0 - 6.3-10.5 HD2 PRO 97 - H ALA 417 far 0 100 0 - 6.4-12.4 HD3 PRO 58 - H ALA 117 far 0 99 0 - 6.4-10.9 HA VAL 104 - H ALA 417 far 0 68 0 - 6.4-20.3 HA GLU 113 - H ALA 417 far 0 71 0 - 6.7-15.9 HD3 PRO 112 - H ALA 117 far 0 89 0 - 8.7-9.6 HD2 PRO 97 - H ALA 117 far 0 100 0 - 9.8-14.0 HA2 GLY 110 - H ALA 117 far 0 100 0 - 10.0-11.4 Violated in 6 structures by 0.12 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.96: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.3-3.6 3.6=100 HA ALA 115 - H ALA 117 poor 19 73 28 96 3.1-5.0 3.6/533=58, 5.0/1294=36, 3888/1293=29, 4121/574=27...(12) HA ALA 115 - H ALA 417 far 0 73 0 - 4.3-17.8 HA ALA 116 - H ALA 417 far 0 96 0 - 4.4-13.3 HD2 PRO 98 - H ALA 417 far 0 92 0 - 5.7-17.1 HA LEU 89 - H ALA 117 far 0 76 0 - 9.0-11.5 HA LEU 89 - H ALA 417 far 0 76 0 - 9.9-17.4 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 4.39 A increased from 3.70 A): 1 out of 10 assignments used, quality = 0.55: HA GLU 114 + H ALA 117 OK 55 73 93 82 3.2-4.3 5.4/575=31, 3882/1297=29, 2062/1296=26, 6.9/533=26...(7) HA TYR 52 - H ALA 417 far 10 97 10 - 2.5-14.9 HD2 PRO 58 - H ALA 417 far 0 83 0 - 4.8-12.6 HD2 PRO 58 - H ALA 117 far 0 83 0 - 5.6-10.8 HA ALA 102 - H ALA 417 far 0 81 0 - 6.1-20.7 HA ALA 63 - H ALA 117 far 0 97 0 - 7.0-14.7 HD2 PRO 112 - H ALA 117 far 0 78 0 - 7.9-8.9 HA GLU 114 - H ALA 417 far 0 73 0 - 8.6-19.4 HA GLN 64 - H ALA 417 far 0 98 0 - 8.8-18.9 HA TYR 52 - H ALA 117 far 0 97 0 - 9.5-13.5 Violated in 6 structures by 0.09 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 9 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.7-2.9 3.0=100 HA2 GLY 57 - H ALA 417 far 12 81 15 - 1.7-14.6 HA THR 56 - H ALA 417 far 6 73 8 - 2.5-14.0 HA GLU 60 - H ALA 417 far 0 99 0 - 5.3-11.4 HA ALA 117 - H ALA 417 far 0 96 0 - 5.7-16.5 HA GLU 53 - H ALA 417 far 0 100 0 - 6.5-18.5 HA THR 56 - H ALA 117 far 0 73 0 - 7.2-16.9 HA GLU 60 - H ALA 117 far 0 99 0 - 8.3-12.7 HA2 GLY 57 - H ALA 117 far 0 81 0 - 8.4-12.5 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.79: H ARG 44 + H ALA 42 OK 79 87 95 96 3.8-4.4 160/3.6=61, 121/4.6=49, 716/5.8=35, 6.0/700=35...(7) Violated in 3 structures by 0.03 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.7-2.8 2.9=100 HA2 GLY 39 - H ALA 42 far 2 97 3 - 3.5-5.1 HA ALA 43 - H ALA 42 far 0 100 0 - 5.2-5.5 HA LEU 68 - H ALA 42 far 0 92 0 - 8.4-11.3 HA GLU 90 - H ALA 42 far 0 92 0 - 9.3-14.5 HA LEU 68 - H ALA 342 far 0 92 0 - 9.8-22.2 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 5.50 A increased from 4.92 A): 1 out of 4 assignments used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 3.8-5.7 3973/1312=90, 2.2/627=78, 131=67, 3977/3979=64...(10) QE PHE 92 - H VAL 419 far 0 99 0 - 6.0-13.4 HD2 HIS 51 - H VAL 419 far 0 83 0 - 7.0-19.9 HD2 HIS 51 - H VAL 119 far 0 83 0 - 9.0-16.3 Violated in 3 structures by 0.03 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 2.5-2.9 3.0=100 HA VAL 119 - H VAL 419 far 0 100 0 - 5.9-19.0 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 4.50 A increased from 3.60 A): 2 out of 9 assignments used, quality = 0.88: HA ALA 116 + H VAL 119 OK 73 87 93 91 3.1-4.3 3960/3967=46, 3883/3969=46, 1759/3979=31, 117/627=30...(6) HA ALA 115 + H VAL 119 OK 56 99 58 98 2.8-6.0 4118/1310=56, 3942/5.0=52, 3888/4.8=50, 586/531=49...(7) HA ALA 116 - H VAL 419 far 0 87 0 - 6.2-14.3 HA GLN 59 - H VAL 119 far 0 95 0 - 6.3-10.2 HA ALA 115 - H VAL 419 far 0 99 0 - 7.9-19.1 QA GLY 106 - H VAL 119 far 0 98 0 - 8.3-11.6 HA GLN 59 - H VAL 419 far 0 95 0 - 8.9-12.6 QA GLY 127 - H VAL 119 far 0 71 0 - 9.6-16.8 HA GLN 91 - H VAL 419 far 0 65 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.3-3.6 3.6=100 HA2 GLY 57 - H VAL 419 far 5 100 5 - 3.7-14.3 HA GLU 53 - H VAL 419 far 0 68 0 - 6.3-18.4 HA2 GLY 57 - H VAL 119 far 0 100 0 - 6.9-12.0 HA ARG 103 - H VAL 119 far 0 71 0 - 6.9-11.6 HA GLU 60 - H VAL 419 far 0 90 0 - 6.9-12.1 HA LEU 118 - H VAL 419 far 0 92 0 - 6.9-21.0 HA ARG 103 - H VAL 419 far 0 71 0 - 9.6-23.2 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 16 assignments used, quality = 0.93: HA ALA 115 + H LEU 118 OK 89 99 90 100 2.6-4.5 3895=67, 3942/3921=61, 3937/3916=58, 3888/3912=53...(14) HA ALA 116 + H LEU 118 OK 36 87 43 98 3.6-5.3 3.6/574=69, 4.9/1694=47, 584/531=31, 4121=30...(10) HA GLN 59 - H LEU 118 far 0 95 0 - 6.3-11.0 HA ALA 116 - H LEU 418 far 0 87 0 - 6.4-15.4 HA ALA 115 - H LEU 418 far 0 99 0 - 6.9-20.0 QA GLY 127 - H ARG 123 far 0 27 0 - 7.3-12.2 HA ALA 116 - H ARG 123 far 0 35 0 - 7.7-9.9 QA GLY 106 - H LEU 418 far 0 98 0 - 8.6-24.9 QA GLY 106 - H LEU 118 far 0 98 0 - 8.8-11.1 HA ALA 115 - H ARG 123 far 0 45 0 - 9.0-11.3 QA GLY 106 - H ARG 123 far 0 43 0 - 9.1-14.4 QA GLY 127 - H ARG 423 far 0 27 0 - 9.4-25.6 HA GLN 59 - H LEU 418 far 0 95 0 - 9.4-13.9 HA LEU 89 - H LEU 118 far 0 99 0 - 9.4-12.4 QA GLY 127 - H LEU 118 far 0 71 0 - 9.8-19.0 HA GLN 59 - H ARG 123 far 0 40 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 4 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 106 - H GLY 127 far 2 65 3 - 5.2-20.4 QA GLY 121 - H GLY 127 far 0 100 0 - 6.2-15.5 QA GLY 121 - H GLY 427 far 0 100 0 - 7.7-28.0 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.96: H ARG 124 + H GLU 125 OK 96 99 98 99 1.7-4.3 590=81, 3.0/605=71, 1337/1334=49, 1338/4.3=47...(8) H ARG 124 - H GLU 425 far 0 99 0 - 8.9-23.4 Violated in 4 structures by 0.03 A. Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H GLU 125 + H ARG 124 OK 100 100 100 100 1.7-4.3 589=99, 605/3.0=78, 1334/1337=56, 4.3/1338=54...(8) H GLU 125 - H ARG 424 far 0 100 0 - 8.9-23.4 Violated in 1 structures by 0.00 A. Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 4.31 A increased from 3.63 A): 1 out of 3 assignments used, quality = 0.96: H ARG 123 + H ARG 124 OK 96 96 100 100 2.6-4.2 609=95, 1300/4.0=45, 3.0/608=45, 5.1/3079=45...(15) H ARG 123 - H ARG 424 far 0 96 0 - 6.3-20.5 H LEU 118 - H ARG 124 far 0 89 0 - 9.9-12.1 Violated in 2 structures by 0.01 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 4 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 98 2.3-2.9 617=82, 597/594=29, 1318/1324=26, 3.6/614=26...(14) H VAL 104 - H LEU 122 far 0 100 0 - 5.4-9.1 H GLY 121 - H LEU 422 far 0 100 0 - 6.8-21.1 H VAL 104 - H LEU 422 far 0 100 0 - 7.7-22.5 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 4 assignments used, quality = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.1-2.7 603=75, 3985/2.9=34, 4.6/1326=27, 3989/1324=26...(14) H LEU 118 - H LEU 122 far 0 89 0 - 5.5-6.8 H LEU 118 - H LEU 422 far 0 89 0 - 8.5-21.9 H ARG 123 - H LEU 422 far 0 96 0 - 9.3-20.6 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 4 assignments used, quality = 0.97: H ASP 120 + H LEU 122 OK 97 100 98 100 3.7-4.3 597/592=82, 3.6/616=62, 3.0/614=62, 3614/2.5=61...(10) H ALA 55 - H LEU 422 far 0 98 0 - 6.4-16.8 H ASP 120 - H LEU 422 far 0 100 0 - 6.8-19.5 H ALA 55 - H LEU 122 far 0 98 0 - 10.0-16.6 Violated in 1 structures by 0.03 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.2-3.0 597=100, 1494/1493=42, 804/4.3=40, 594/592=36...(13) H ALA 55 - H GLY 421 far 0 98 0 - 4.2-16.5 H ASP 120 - H GLY 421 far 0 100 0 - 7.0-18.8 H ALA 55 - H GLY 121 far 0 98 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 5 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 98 2.2-3.0 596=79, 1493/1494=35, 4.3/804=34, 592/594=30...(11) H VAL 104 - H ASP 120 far 0 100 0 - 5.7-10.2 H GLY 121 - H ASP 420 far 0 100 0 - 7.0-18.8 H VAL 104 - H ASP 420 far 0 100 0 - 7.4-19.9 H ALA 115 - H ASP 120 far 0 73 0 - 7.5-8.9 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 2 assignments used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.4-3.2 532=91, 3969/807=39, 3979/806=35, 3967/805=32...(10) H VAL 119 - H ASP 420 far 0 100 0 - 5.4-17.7 Violated in 1 structures by 0.01 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 9 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 2.5-3.5 3.6=100 HD2 PRO 97 - H ALA 355 far 4 83 5 - 4.3-15.0 HD3 PRO 58 - H ALA 355 far 2 76 3 - 2.5-12.3 HD3 PRO 58 - H ALA 55 far 0 76 0 - 4.7-8.4 HD2 PRO 97 - H ALA 55 far 0 83 0 - 4.9-7.5 HA GLU 54 - H ALA 355 far 0 99 0 - 5.1-16.1 HD3 PRO 98 - H ALA 355 far 0 100 0 - 6.0-20.5 QA GLY 128 - H ALA 55 far 0 100 0 - 7.8-25.6 HD3 PRO 98 - H ALA 55 far 0 100 0 - 8.7-13.1 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 + H ALA 355 far 0 68 0 - 4.7-18.2 HA HIS 51 + H ALA 355 far 0 92 0 - 6.9-16.9 HA PRO 97 + H ALA 55 far 0 68 0 - 7.7-10.9 HA HIS 51 + H ALA 55 far 0 92 0 - 7.8-10.8 Violated in 20 structures by 3.88 A. Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 12 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.1-2.7 593=96, 2.9/3985=48, 1326/4.6=33, 1327/4.6=28...(14) HE21 GLN 101 - H LEU 418 far 0 26 0 - 4.5-20.9 HE21 GLN 59 - H LEU 418 far 0 22 0 - 4.9-13.1 H LEU 122 - H LEU 118 far 0 46 0 - 5.5-6.8 HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.8-13.9 HE21 GLN 64 - H LEU 418 far 0 46 0 - 6.8-18.2 HE21 GLN 59 - H ARG 123 far 0 60 0 - 6.9-15.2 HE21 GLN 59 - H ARG 423 far 0 60 0 - 7.3-14.1 HE21 GLN 101 - H ARG 423 far 0 68 0 - 8.3-20.7 H LEU 122 - H LEU 418 far 0 46 0 - 8.5-21.9 H LEU 122 - H ARG 423 far 0 100 0 - 9.3-20.6 HE21 GLN 101 - H LEU 118 far 0 26 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.51 A increased from 3.12 A): 1 out of 1 assignment used, quality = 0.96: HA ARG 124 + H GLU 125 OK 96 97 100 99 2.1-3.5 3.6=95, 3.0/589=45, 573/4.3=37, 5.6/1334=24...(6) Violated in 1 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 6 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.4-4.8 4.8=100 HA GLU 54 - H GLU 125 far 0 57 0 - 6.7-15.9 HA VAL 104 - H GLU 125 far 0 100 0 - 8.0-14.4 HD2 PRO 97 - H GLU 125 far 0 89 0 - 8.5-15.0 HD2 PRO 97 - H GLU 425 far 0 89 0 - 9.3-18.8 HA GLU 54 - H GLU 425 far 0 57 0 - 9.4-18.6 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 4 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 90 93 100 96 2.1-3.6 3.6=81, 3.0/609=37, 4034/5.3=22, 1232/5.3=20...(10) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.8-2.9 3.0=100 HA ARG 123 - H ARG 424 far 0 93 0 - 7.1-18.8 HA ARG 124 - H ARG 424 far 0 68 0 - 8.2-22.5 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 4.24 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.99: H ARG 124 + H ARG 123 OK 99 99 100 100 2.6-4.2 591=90, 4.0/1300=46, 608/3.0=44, 3079/5.1=43...(14) H ARG 124 - H ARG 423 far 0 99 0 - 6.3-20.5 H ARG 108 - H LEU 118 far 0 43 0 - 8.7-10.2 H ARG 108 - H LEU 418 far 0 43 0 - 8.9-26.5 H ARG 124 - H LEU 118 far 0 45 0 - 9.9-12.1 Violated in 4 structures by 0.02 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 2.8-3.8 4031/3.4=56, 4035/1301=52, 614/593=49, 4027/612=46...(9) HA ASP 120 - H ARG 423 far 0 99 0 - 5.3-17.5 HA GLU 125 - H ARG 123 far 0 85 0 - 5.8-9.0 HA ASP 120 - H LEU 118 far 0 45 0 - 5.9-7.5 HA GLU 125 - H ARG 423 far 0 85 0 - 8.5-23.6 HA ASP 120 - H LEU 418 far 0 45 0 - 9.1-18.3 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 17 assignments used, quality = 0.95: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.3-2.9 3.0=100 HA LEU 122 + H ARG 123 OK 40 100 43 95 3.1-3.6 3985=58, 2.9/593=44, 3.0/1884=25, 3.0/1881=24...(12) HB THR 56 - H LEU 418 far 2 32 5 - 1.3-16.5 HB THR 56 - H ARG 423 far 0 81 0 - 4.3-15.3 HA ARG 123 - H ARG 423 far 0 92 0 - 5.6-18.7 HA ALA 61 - H LEU 418 far 0 46 0 - 7.1-16.9 HA LEU 122 - H LEU 118 far 0 46 0 - 8.0-9.3 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.0-10.5 HA GLN 107 - H LEU 118 far 0 37 0 - 8.2-9.1 HA ARG 108 - H LEU 418 far 0 46 0 - 8.3-26.6 HA ARG 123 - H LEU 118 far 0 38 0 - 8.7-11.0 HA ARG 108 - H LEU 118 far 0 46 0 - 9.1-10.6 HA GLN 107 - H LEU 418 far 0 37 0 - 9.3-26.9 HA GLN 107 - H ARG 123 far 0 90 0 - 9.4-14.2 HA ARG 123 - H LEU 418 far 0 38 0 - 9.5-20.7 HB THR 56 - H ARG 123 far 0 81 0 - 9.5-17.6 HA LEU 122 - H ARG 423 far 0 100 0 - 9.7-22.8 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 3.0-4.6 2.5/1301=93, 1235/3.0=75, 4041=71, 2.3/1300=69...(16) QD ARG 123 - H ARG 423 far 2 99 3 - 4.6-14.4 QD ARG 123 - H LEU 418 far 0 45 0 - 8.0-16.1 QD ARG 123 - H LEU 118 far 0 45 0 - 8.3-9.9 Violated in 2 structures by 0.00 A. Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 1 out of 5 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 - 4.2-4.8 HB THR 56 - H LEU 422 far 0 63 0 - 4.3-16.7 HA ARG 123 - H LEU 422 far 0 99 0 - 7.0-20.0 HA GLN 107 - H LEU 122 far 0 98 0 - 8.0-12.0 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.68 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.97: HA ASP 120 + H LEU 122 OK 97 100 98 100 3.5-4.8 3.6/592=80, 3.0/594=68, 610/593=67, 3.0/1323=51...(17) HA GLU 125 - H LEU 122 far 0 68 0 - 5.9-10.8 HA ASP 120 - H LEU 422 far 0 100 0 - 6.2-18.1 HA GLU 125 - H LEU 422 far 0 68 0 - 8.2-24.7 Violated in 1 structures by 0.03 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.4-2.9 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 6.4-14.1 QA GLY 121 - H LEU 422 far 0 96 0 - 7.0-20.0 HA ALA 115 - H LEU 122 far 0 63 0 - 7.5-10.0 QA GLY 106 - H LEU 122 far 0 95 0 - 8.6-12.5 HA GLN 105 - H LEU 422 far 0 98 0 - 9.3-26.7 HA GLN 59 - H LEU 122 far 0 98 0 - 9.7-14.4 QA GLY 127 - H LEU 422 far 0 100 0 - 9.7-26.6 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 4.20 A increased from 3.73 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H LEU 122 OK 100 100 100 100 2.9-4.2 3963=69, 4006/3995=60, 4002/1324=58, 3.6/594=49...(14) HA VAL 119 - H LEU 422 far 0 100 0 - 7.5-20.7 Violated in 4 structures by 0.02 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 2.3-2.9 592=100, 594/597=34, 1324/1318=31, 614/3.6=30...(14) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.0-12.8 HE21 GLN 59 - H GLY 421 far 0 60 0 - 5.7-13.6 HE21 GLN 101 - H GLY 421 far 0 68 0 - 6.2-19.0 H LEU 122 - H GLY 421 far 0 100 0 - 6.8-21.1 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 2 assignments used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.4-3.6 3.6=100 HA ASP 120 - H GLY 421 far 0 99 0 - 6.4-17.8 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 6 assignments used, quality = 0.91: HA LEU 118 + H GLY 121 OK 91 99 98 95 2.9-3.9 1857=65, 4.5/1320=26, 4004/1318=25, 5.3/621=23...(11) HA2 GLY 57 - H GLY 421 far 0 99 0 - 4.1-16.3 HA2 GLY 57 - H GLY 121 far 0 99 0 - 7.2-12.5 HA ARG 103 - H GLY 421 far 0 87 0 - 8.1-24.7 HA ARG 103 - H GLY 121 far 0 87 0 - 8.7-13.1 HA LEU 118 - H GLY 421 far 0 99 0 - 8.7-22.4 Violated in 1 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 8 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.2 2.5=100 HA ALA 115 - H GLY 121 far 0 83 0 - 6.6-8.5 HA GLN 59 - H GLY 121 far 0 100 0 - 7.1-12.3 HA GLN 105 - H GLY 421 far 0 89 0 - 7.1-25.3 QA GLY 127 - H GLY 121 far 0 97 0 - 7.4-16.0 QA GLY 106 - H GLY 421 far 0 100 0 - 8.0-25.0 QA GLY 121 - H GLY 421 far 0 83 0 - 8.4-19.9 QA GLY 127 - H GLY 421 far 0 97 0 - 9.2-26.4 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 5.11 A increased from 4.54 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.0-5.0 3.6/597=88, 616/592=79, 3.2/1321=59, 4002/1318=57...(19) HA VAL 119 - H GLY 421 far 2 100 3 - 4.5-19.7 Violated in 1 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.6-2.9 3.0=100 HA ASP 120 - H ASP 420 far 0 99 0 - 5.9-15.7 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 2 100 3 - 3.2-18.0 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 116 + H ASP 120 poor 20 100 20 - 3.5-5.4 HD2 PRO 98 + H ASP 420 far 8 78 10 - 1.8-16.6 HA ALA 115 + H ASP 120 far 0 89 0 - 5.5-7.9 HA ALA 116 + H ASP 420 far 0 100 0 - 7.0-14.2 HA ALA 115 + H ASP 420 far 0 89 0 - 9.3-19.0 Violated in 18 structures by 0.82 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 4.24 A increased from 3.57 A): 1 out of 8 assignments used, quality = 0.77: HA ALA 117 + H ASP 120 OK 77 87 98 90 2.9-4.4 3900/1496=56, 3899/4.0=39, 3905=34, 6.8/599=24...(6) HA THR 56 - H ASP 420 far 12 99 13 - 1.5-11.7 HA ALA 55 - H ASP 420 far 6 83 8 - 3.8-12.8 HA ALA 117 - H ASP 420 far 2 87 3 - 4.3-16.5 HA THR 56 - H ASP 120 far 0 99 0 - 4.8-15.0 HA GLU 53 - H ASP 420 far 0 68 0 - 4.9-16.9 HA ALA 55 - H ASP 120 far 0 83 0 - 7.5-14.7 HA GLU 53 - H ASP 120 far 0 68 0 - 9.5-13.7 Violated in 1 structures by 0.02 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 3 assignments used, quality = 0.97: HA ASP 120 + H VAL 119 OK 97 100 98 100 5.0-5.6 3.0/599=99, 1761/3979=74, 5.6/1312=67, 6.4=63...(6) HA ASP 120 - H VAL 419 far 0 100 0 - 6.5-16.7 HA GLU 125 - H VAL 119 far 0 68 0 - 9.8-15.0 Violated in 7 structures by 0.02 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.50 A increased from 4.66 A): 1 out of 9 assignments used, quality = 0.64: HZ PHE 92 + H VAL 119 OK 64 71 90 100 4.0-6.3 3972/1312=83, 2.2/582=78, 3966/3967=64, 181/3979=60...(8) HE22 GLN 59 - H VAL 419 poor 20 100 20 - 3.7-11.5 HE22 GLN 107 - H VAL 119 far 13 89 15 - 4.1-8.6 HE22 GLN 59 - H VAL 119 far 10 100 10 - 4.7-11.6 H LEU 96 - H VAL 419 far 4 87 5 - 4.8-15.7 QD PHE 92 - H VAL 119 far 0 100 0 - 6.0-7.8 QD PHE 92 - H VAL 419 far 0 100 0 - 7.0-13.9 H LEU 96 - H VAL 119 far 0 87 0 - 7.0-9.9 HZ PHE 92 - H VAL 419 far 0 71 0 - 7.2-15.3 Violated in 3 structures by 0.06 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 120 poor 18 65 28 - 3.3-10.5 HZ PHE 92 + H ASP 120 far 17 100 18 - 4.5-7.2 HE22 GLN 59 + H ASP 420 far 11 65 18 - 3.8-11.0 HE22 GLN 107 + H ASP 120 far 0 95 0 - 5.7-10.8 HZ PHE 92 + H ASP 420 far 0 100 0 - 6.8-15.0 HE22 GLN 64 + H ASP 420 far 0 90 0 - 7.8-17.4 Violated in 12 structures by 0.34 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 8 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.3-2.9 565=100, 2.9/982=55, 1285/2.9=35, 3.0/966=25...(16) H ARG 70 - H LEU 68 far 0 65 0 - 4.4-5.5 H GLY 121 - H ALA 116 far 0 90 0 - 7.3-9.1 H ALA 115 - H ALA 416 far 0 100 0 - 7.6-16.1 H VAL 104 - H ALA 116 far 0 90 0 - 7.6-11.3 H VAL 104 - H ALA 416 far 0 90 0 - 7.9-19.5 H ARG 70 - H LEU 368 far 0 65 0 - 8.7-10.7 H GLU 41 - H LEU 368 far 0 64 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 1 out of 11 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.2-3.1 533=100, 1294/2.9=55, 1695/1693=31, ~2075=16...(14) H GLY 94 - H ALA 416 far 5 97 5 - 3.4-16.0 H ALA 61 - H ALA 416 far 0 73 0 - 4.6-11.3 H ALA 117 - H ALA 416 far 0 100 0 - 5.3-15.1 H GLY 94 - H ALA 116 far 0 97 0 - 6.2-10.8 H ALA 61 - H ALA 116 far 0 73 0 - 7.3-9.5 H GLU 90 - H LEU 368 far 0 56 0 - 8.3-15.0 H GLU 90 - H LEU 68 far 0 56 0 - 8.4-10.7 H GLU 90 - H ALA 416 far 0 87 0 - 8.8-18.2 H GLU 90 - H ALA 116 far 0 87 0 - 9.1-12.0 H ALA 61 - H LEU 68 far 0 46 0 - 9.6-13.3 Violated in 4 structures by 0.04 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 5.50 A increased from 4.95 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.4-5.6 544=100, 543/565=83, 1271/2.9=70, 2.9/975=67...(12) H GLY 110 - H ALA 116 far 0 99 0 - 6.2-8.7 H GLU 113 - H ALA 416 far 0 100 0 - 6.8-15.3 H GLU 113 - H LEU 368 far 0 71 0 - 7.6-16.2 H GLY 110 - H ALA 416 far 0 99 0 - 8.8-21.1 H GLU 113 - H LEU 68 far 0 71 0 - 8.8-15.5 Violated in 1 structures by 0.01 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 HE21 GLN 105 - HE22 GLN 405 far 0 100 0 - 9.7-28.9 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 far 0 93 0 - 2.7-7.2 HE22 GLN 101 - HE21 GLN 405 far 0 93 0 - 5.7-26.1 HE21 GLN 91 - HE21 GLN 105 far 0 65 0 - 7.1-12.5 HE21 GLN 91 - HE21 GLN 405 far 0 65 0 - 9.3-23.7 HE22 GLN 105 - HE21 GLN 405 far 0 100 0 - 9.7-28.9 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 3 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.4-2.9 494=97, 1219/3.2=43, 3577/728=29, 495/486=26...(15) H GLY 39 - H GLU 41 far 0 85 0 - 4.0-5.9 H CYS 69 - H GLU 341 far 0 80 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 1 out of 2 assignments used, quality = 0.97: HA3 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.8 3.0=100 HA GLU 76 - H GLY 39 far 0 60 0 - 8.5-22.3 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 3 assignments used, quality = 0.99: HA2 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-3.0 3.0=100 HA ALA 42 - H GLY 39 far 0 97 0 - 4.4-7.2 HA ALA 43 - H GLY 39 far 0 78 0 - 7.3-9.8 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.75: QD PRO 38 + H GLY 39 OK 75 81 100 92 2.6-3.3 2.0/2529=53, 5.0=38, 4.4/642=27, 1476/643=26...(9) Violated in 1 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 3.8-4.8 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 3 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.2-4.5 1.8/643=77, 4.4/640=68, 1498/4.8=46, 7.0=35 HB3 TRP 72 - H GLY 39 far 0 97 0 - 7.2-9.1 HD3 ARG 78 - H GLY 39 far 0 100 0 - 8.5-18.4 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 2.9-5.0 1.8/642=84, 1476/640=73, 1483/4.8=46, 7.0=38 Violated in 0 structures by 0.00 A. Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 1 out of 3 assignments used, quality = 0.96: HB2 PRO 38 + H GLY 39 OK 96 99 98 100 3.4-4.0 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.7-6.8 HG3 GLU 76 - H GLY 39 far 0 98 0 - 7.6-21.6 Violated in 3 structures by 0.03 A. Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 2 out of 3 assignments used, quality = 0.99: QG PRO 38 + H GLY 39 OK 99 99 100 99 1.7-2.1 2529=80, 2.0/640=77, 1526/646=32, ~1503=27...(10) HB3 PRO 38 + H GLY 39 OK 61 63 98 99 2.0-3.1 3.9=91, 2.9/640=63, 2.2/2529=57, 1503/3.0=30...(9) HB2 GLU 41 - H GLY 39 far 0 100 0 - 4.9-8.5 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 = 0.96: QB ALA 42 + H GLY 39 OK 96 99 100 96 2.2-4.5 1504/3.0=60, 1510/3.0=56, 1517/3.9=54, 1526/2529=50 Violated in 0 structures by 0.00 A. Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 5.32 A increased from 4.73 A): 1 out of 3 assignments used, quality = 0.95: HD1 TRP 72 + H ARG 44 OK 95 100 98 98 3.9-5.4 1651/722=84, 52/128=66, 3.9/2643=36, 648/7.4=23 HZ PHE 47 - H ARG 44 far 17 100 18 - 4.9-8.4 H LEU 86 - H ARG 44 far 0 95 0 - 9.5-12.3 Violated in 3 structures by 0.04 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.91: HD1 TRP 72 + HE ARG 44 OK 88 97 100 90 2.2-4.4 52/650=41, ~1836=39, ~253=35, 1832/2.9=30...(6) HZ PHE 47 + HE ARG 44 OK 24 99 35 70 3.6-6.6 1842/6.3=34, 1832/2.9=21, ~312=18, ~1838=16 H LEU 86 - HE ARG 44 lone 1 100 25 3 4.7-7.1 1832/2.9=2 HZ PHE 47 - HE ARG 344 far 0 99 0 - 7.9-17.0 HD1 TRP 72 - HE ARG 344 far 0 97 0 - 9.0-18.8 H LEU 86 - HE ARG 344 far 0 100 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.49 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.74: HA GLU 41 + HE ARG 44 OK 74 100 100 74 1.7-5.2 52/648=43, 128/7.4=34, 130/7.8=30 HB2 SER 79 - HE ARG 44 far 0 89 0 - 8.8-14.3 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 8 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 HD3 ARG 70 - HE ARG 344 far 4 85 5 - 4.0-8.2 HD3 ARG 70 - HE ARG 44 far 0 85 0 - 7.0-11.6 QD ARG 74 - HE ARG 44 far 0 96 0 - 7.0-10.5 HD2 ARG 44 - HE ARG 344 far 0 100 0 - 7.8-19.0 HD3 PRO 75 - HE ARG 44 far 0 100 0 - 7.8-10.3 QD ARG 74 - HE ARG 344 far 0 96 0 - 8.2-14.5 HD3 PRO 75 - HE ARG 344 far 0 100 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.8 2.9=100 HB2 CYS 69 - HE ARG 44 lone 2 71 43 6 2.1-5.9 ~209=4, ~203=2 HB2 CYS 69 - HE ARG 344 far 0 71 0 - 7.4-13.3 HD3 ARG 44 - HE ARG 344 far 0 87 0 - 7.8-18.4 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 7 assignments used, quality = 0.00: HG2 PRO 40 + HE ARG 44 poor 20 65 30 - 3.0-6.3 HG3 GLU 67 + HE ARG 344 poor 19 93 20 - 3.5-13.7 HB2 MET 83 + HE ARG 44 far 0 83 0 - 5.8-8.8 HG3 GLU 85 + HE ARG 44 far 0 85 0 - 6.2-10.3 HB2 LEU 89 + HE ARG 44 far 0 68 0 - 6.9-11.0 HG3 GLU 67 + HE ARG 44 far 0 93 0 - 7.1-13.4 HB2 PRO 38 + HE ARG 44 far 0 65 0 - 7.3-13.6 Violated in 7 structures by 0.11 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 70 - HE ARG 344 far 2 71 3 - 4.7-9.2 HG3 ARG 70 - HE ARG 44 far 0 71 0 - 7.6-10.2 QB ALA 63 - HE ARG 344 far 0 100 0 - 8.5-12.2 HB3 ARG 78 - HE ARG 44 far 0 71 0 - 9.1-12.4 QB ALA 63 - HE ARG 44 far 0 100 0 - 9.8-14.0 Violated in 0 structures by 0.00 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 2.6-4.0 4.0=100 HG3 ARG 44 - HE ARG 344 far 0 96 0 - 9.2-19.8 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 5 structures by 0.03 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 2.1-3.7 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 6.9-11.3 QD2 LEU 65 - HE ARG 344 far 0 68 0 - 9.0-13.8 HG2 ARG 44 - HE ARG 344 far 0 83 0 - 9.7-19.0 Violated in 0 structures by 0.00 A. Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment 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...(14) 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 2.7-2.9 2.9=100 HA GLN 71 - H ARG 46 far 0 76 0 - 9.6-12.3 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 3 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 100 100 3.3-3.6 3.6=100 HA2 GLY 94 - H ARG 46 far 0 97 0 - 8.4-13.2 HA3 GLY 94 - H ARG 46 far 0 81 0 - 9.1-15.0 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 4 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.1-3.4 2.2/664=90, 1170/2.9=63, 2.1/1961=63, 1962=55...(14) HB2 PHE 47 - H ARG 46 far 0 81 0 - 4.3-6.3 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.1-10.2 HD2 ARG 70 - H ARG 46 far 0 73 0 - 9.9-15.4 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 = 0.86: HB3 PHE 47 + H ARG 46 OK 86 89 98 100 4.3-5.2 675/397=85, 3.0/658=63, 6.1/664=54, 2508/2532=43...(10) HB2 CYS 49 - H ARG 46 poor 14 60 23 - 4.1-8.3 HD3 ARG 66 - H ARG 346 far 0 93 0 - 6.5-16.6 HD3 ARG 66 - H ARG 46 far 0 93 0 - 9.9-15.5 Violated in 4 structures by 0.03 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 3.2-4.8 3.6/126=78, 3.0/127=66, 1847=63, 1846/397=51...(18) HB3 TRP 72 - H ARG 46 far 0 65 0 - 7.5-9.6 QB PRO 40 - H ARG 46 far 0 100 0 - 8.5-9.5 HG2 GLN 64 - H ARG 346 far 0 97 0 - 9.1-19.7 HG2 GLN 64 - H ARG 46 far 0 97 0 - 9.4-15.0 Violated in 2 structures by 0.01 A. Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 1 out of 4 assignments used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.0-2.4 3.4=57, 2.2/661=35, 2.1/1961=31, 4.0/397=25...(15) HB2 LEU 65 - H ARG 46 far 0 60 0 - 7.2-10.2 HB3 GLU 113 - H ARG 346 far 0 100 0 - 9.6-23.1 QB ALA 61 - H ARG 46 far 0 73 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.84 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 46 OK 97 97 100 100 2.4-4.0 1872=72, 685/126=60, 1.8/667=60, 3.1/1955=45...(14) QB ARG 48 - H ARG 46 far 11 89 13 - 3.9-5.6 QB ARG 48 - H ARG 346 far 0 89 0 - 9.1-24.1 HB2 LEU 86 - H ARG 46 far 0 100 0 - 9.2-14.4 QB LEU 84 - H ARG 346 far 0 97 0 - 9.5-16.1 Violated in 2 structures by 0.01 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.93 A increased from 3.31 A): 2 out of 5 assignments used, quality = 0.92: QG ARG 46 + H ARG 46 OK 85 85 100 100 2.2-3.9 2.1/664=93, 4.2=79, 2.1/661=72, 4.3/397=47...(15) HG LEU 45 + H ARG 46 OK 49 95 53 100 2.0-5.3 686/126=64, 3.0/665=60, 2.1/1955=56, 3.0/667=51...(13) QG ARG 48 - H ARG 46 far 7 97 8 - 3.9-6.8 QB ALA 43 - H ARG 46 far 0 85 0 - 4.3-5.1 QG ARG 48 - H ARG 346 far 0 97 0 - 8.2-24.4 Violated in 0 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.40 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.5-4.4 1.8/665=90, 4.6=86, 687/126=70, 1942/1955=61...(15) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 68 + H ARG 46 far 17 95 18 - 3.5-5.9 HG LEU 65 + H ARG 46 far 0 78 0 - 7.7-11.6 QD2 LEU 68 + H ARG 346 far 0 95 0 - 7.9-20.3 QD1 LEU 93 + H ARG 46 far 0 81 0 - 9.0-14.8 Violated in 19 structures by 0.86 A. Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.91 A increased from 4.36 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 45 + H ARG 46 OK 97 100 98 100 1.7-5.2 1952=94, 2.1/1955=83, 3.1/665=82, 3.1/667=74...(16) QD1 LEU 89 - H ARG 46 far 0 100 0 - 8.9-15.0 Violated in 5 structures by 0.03 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.8-4.6 5.1=76, 3.1/665=76, 2.1/669=68, 3.1/667=67...(18) QD1 LEU 65 - H ARG 46 far 0 100 0 - 7.9-10.6 QD1 LEU 87 - H ARG 46 far 0 89 0 - 9.1-11.9 QD1 LEU 65 - H ARG 346 far 0 100 0 - 9.2-15.9 Violated in 0 structures by 0.00 A. Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.3-3.6 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 8.9-12.8 HA PHE 92 - H PHE 47 far 0 98 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 1 out of 7 assignments used, quality = 0.96: HA LEU 45 + H PHE 47 OK 96 97 100 100 3.4-4.6 3.6/397=87, 1958/132=66, 5.2/677=60, 5.3/676=51...(11) HA ARG 66 - H PHE 47 far 0 68 0 - 6.2-10.0 HA2 GLY 94 - H PHE 47 far 0 89 0 - 6.5-11.7 HA3 GLY 94 - H PHE 47 far 0 93 0 - 7.5-13.4 HA ARG 66 - H PHE 347 far 0 68 0 - 8.2-16.1 HA GLU 113 - H PHE 347 far 0 73 0 - 8.2-19.1 HA LEU 62 - H PHE 47 far 0 99 0 - 8.8-11.0 Violated in 0 structures by 0.00 A. Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.87 A increased from 3.64 A): 1 out of 3 assignments used, quality = 0.94: HB2 PHE 47 + H PHE 47 OK 94 95 100 100 2.3-3.7 4.1=87, 1.8/675=79, 2.4/131=57, 4.1/132=45...(9) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.4-8.3 HB2 PHE 47 - H PHE 347 far 0 95 0 - 9.2-20.8 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 99 2.1-2.8 4.1=76, 1.8/674=69, 2.4/131=52, 4.1/132=41...(10) HB2 CYS 49 - H PHE 47 far 0 60 0 - 4.3-6.7 HD3 ARG 66 - H PHE 347 far 0 93 0 - 4.5-15.2 HD3 ARG 66 - H PHE 47 far 0 93 0 - 7.9-13.4 HB3 PHE 47 - H PHE 347 far 0 89 0 - 9.2-21.6 HB3 PHE 92 - H PHE 47 far 0 100 0 - 9.7-13.1 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 5 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 2.7-3.9 1846=42, 745/132=38, 663/397=34, 1809/4.1=32...(12) HG2 GLN 64 - H PHE 347 far 0 57 0 - 6.9-18.2 HG2 GLN 64 - H PHE 47 far 0 57 0 - 7.5-12.9 HB3 TRP 72 - H PHE 47 far 0 99 0 - 8.0-10.4 QB PRO 40 - H PHE 47 far 0 83 0 - 8.9-10.4 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 6 assignments used, quality = 0.91: QB ARG 46 + H PHE 47 OK 91 93 100 98 2.1-3.2 4.0=72, 3.4/397=53, 2505/2533=30, 5.2/673=21...(12) HB2 LEU 65 - H PHE 47 far 0 99 0 - 5.1-7.9 HB3 GLU 113 - H PHE 347 far 0 83 0 - 7.6-21.0 HB3 GLU 81 - H PHE 347 far 0 100 0 - 9.2-22.9 HB2 LEU 93 - H PHE 47 far 0 99 0 - 9.3-14.0 HB2 LEU 65 - H PHE 347 far 0 99 0 - 9.8-18.9 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A): 4 out of 7 assignments used, quality = 0.89: QG ARG 46 + H PHE 47 OK 68 68 100 100 3.7-4.6 4.3=100 QG ARG 48 + H PHE 47 OK 34 100 35 96 3.4-6.2 747/132=63, 1987/131=43, 6.9/675=29, 6.9/674=29...(8) HG LEU 45 + H PHE 47 OK 28 99 33 88 4.4-7.3 758/673=46, 5.7/397=45, 6.5/677=33, 686/7.4=23 QB ALA 43 + H PHE 47 OK 28 96 33 89 4.1-5.6 4.8/676=47, 1653/397=44, 1633/2533=37, 6.9/673=25...(6) QG ARG 48 - H PHE 347 far 0 100 0 - 6.4-22.4 QB ALA 95 - H PHE 47 far 0 98 0 - 8.1-10.7 QB ALA 95 - H PHE 347 far 0 98 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 0 97 0 - 7.8-10.8 QD2 LEU 87 + H PHE 347 far 0 97 0 - 8.7-11.5 Violated in 20 structures by 3.85 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A): 2 out of 6 assignments used, quality = 0.95: HA ALA 42 + H LEU 45 OK 87 90 100 96 3.1-4.1 1583/685=64, 1948/1950=52, 1578=52, 5.4/130=29...(8) HA ALA 43 + H LEU 45 OK 60 100 63 96 3.5-4.9 3.6/124=60, 1576/126=53, 1578=35, 1584/684=34...(8) HA GLU 90 - H LEU 45 far 0 99 0 - 6.1-11.4 HA LEU 68 - H LEU 45 far 0 73 0 - 6.3-9.1 HA2 GLY 39 - H LEU 45 far 0 85 0 - 8.3-10.0 HA LEU 68 - H LEU 345 far 0 73 0 - 8.5-21.3 Violated in 0 structures by 0.00 A. Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 HA2 GLY 94 - H LEU 45 far 0 100 0 - 8.4-13.6 HA3 GLY 94 - H LEU 45 far 0 65 0 - 8.8-15.3 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 = 0.90: QD ARG 46 + H LEU 45 OK 90 90 100 100 3.8-5.1 2.2/684=74, 661/126=68, 3551/5.8=49, 1580/6.7=27...(12) HB2 PHE 50 - H LEU 45 far 0 81 0 - 9.2-12.0 HD2 ARG 70 - H LEU 345 far 0 97 0 - 9.3-15.0 Violated in 5 structures by 0.02 A. Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 1 out of 4 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 100 100 3.3-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 6.1-7.9 QB PRO 40 - H LEU 45 far 0 100 0 - 6.3-7.7 HG2 GLN 64 - H LEU 345 far 0 97 0 - 9.9-19.4 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 5.10 A increased from 4.08 A): 1 out of 3 assignments used, quality = 0.99: QB ARG 46 + H LEU 45 OK 99 99 100 100 4.0-5.0 664/126=94, 2.2/682=78, 6.3=53, 5.9/685=52...(11) HB2 LEU 65 - H LEU 45 far 0 60 0 - 7.4-10.6 HB2 LEU 93 - H LEU 45 far 0 95 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.0-2.2 1.8/687=66, 4.0=55, 3.0/686=53, 665/126=39...(15) QB ARG 48 - H LEU 45 far 0 89 0 - 3.9-5.9 HB2 LEU 86 - H LEU 45 far 0 100 0 - 7.6-12.2 QB LEU 84 - H LEU 345 far 0 97 0 - 9.8-15.8 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 1 out of 4 assignments used, quality = 0.23: HG LEU 45 + H LEU 45 OK 23 95 25 97 3.0-4.3 3.0/685=49, 3.0/687=46, 2.1/688=41, 1949=37...(10) QG ARG 46 - H LEU 45 far 2 85 3 - 3.4-6.2 QG ARG 48 - H LEU 45 far 0 97 0 - 3.9-7.0 QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-5.2 Violated in 19 structures by 0.63 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.8-3.5 1.8/685=77, 4.0=65, 3.0/686=59, 3.1/688=41...(13) QB ALA 42 - H LEU 45 far 0 63 0 - 4.3-5.2 Violated in 1 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 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.2-4.2 1950=94, 2.1/686=92, 3.1/685=76, 3.1/687=73...(14) QD1 LEU 89 - H LEU 45 far 0 90 0 - 7.4-13.8 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 5 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 3.8-4.4 4.4=100 QD1 LEU 65 - H LEU 45 far 0 100 0 - 7.5-10.3 QD1 LEU 87 - H LEU 45 far 0 89 0 - 8.0-11.0 QD2 LEU 89 - H LEU 45 far 0 85 0 - 8.6-13.1 QD1 LEU 65 - H LEU 345 far 0 100 0 - 9.9-15.2 Violated in 2 structures by 0.00 A. Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 0 assignments used, quality = 0.00: Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.95: HG3 ARG 44 + H LEU 45 OK 95 100 95 100 3.2-5.0 4.8=100 Violated in 4 structures by 0.05 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 5 99 5 - 5.2-6.9 Violated in 20 structures by 0.94 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.50 A increased from 5.39 A): 1 out of 4 assignments used, quality = 0.86: QD ARG 46 + H ALA 43 OK 86 90 98 97 4.3-5.5 1580/3.0=68, ~1584=65, 1797/3.5=43, 682/8.0=29...(7) HD2 ARG 70 - H ALA 343 far 0 97 0 - 7.6-13.4 HA LEU 73 - H ALA 43 far 0 100 0 - 8.5-9.6 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.4-13.6 Violated in 2 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.89 A increased from 4.60 A): 3 out of 3 assignments used, quality = 0.99: QB PRO 40 + H ALA 43 OK 89 100 90 99 4.4-5.3 2.2/740=87, ~1631=50, 5.1/129=47, 7.0/698=33...(8) HA ARG 44 + H ALA 43 OK 80 100 80 100 4.9-5.3 3.0/121=88, 4.8/1654=67, ~716=48, 6.3=47...(11) HB3 TRP 72 + H ALA 43 OK 57 65 93 95 4.0-5.0 ~1630=57, 2633/2.9=52, ~2635=51, 2643/4.6=28...(8) Violated in 0 structures by 0.00 A. Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 71 + H ALA 43 far 1 57 3 - 4.9-9.5 HG3 GLN 71 + H ALA 343 far 0 57 0 - 9.4-20.9 Violated in 20 structures by 1.78 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 6 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.0-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 5.4-8.0 QG ARG 66 - H ALA 343 far 0 89 0 - 6.9-14.8 QG ARG 48 - H ALA 43 far 0 97 0 - 7.5-10.6 QG ARG 74 - H ALA 43 far 0 78 0 - 8.0-10.0 Violated in 0 structures by 0.00 A. Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.79: QB ALA 42 + H ALA 43 OK 79 83 100 95 2.2-2.8 3.5=72, 700/4.6=28, 4.6/1654=28, 2.1/699=19...(13) Violated in 0 structures by 0.00 A. Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 6 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 100 100 2.8-2.9 3.0=100 HA ALA 42 + H ALA 43 OK 46 90 53 97 3.5-3.6 3.6=75, 2.1/698=66, 5.0/1654=26, 5.4/129=17...(11) HA2 GLY 39 - H ALA 43 far 0 85 0 - 5.6-7.2 HA LEU 68 - H ALA 43 far 0 73 0 - 5.7-8.8 HA LEU 68 - H ALA 343 far 0 73 0 - 9.2-20.9 HA GLU 90 - H ALA 43 far 0 99 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.2 2.9=85, 698/4.6=20, 5.7/701=11, 6.0/579=10...(8) Violated in 0 structures by 0.00 A. Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 4.29 A increased from 3.62 A): 1 out of 5 assignments used, quality = 0.97: HB3 GLU 41 + H ALA 42 OK 97 100 100 97 3.9-4.2 4.6=79, 733/4.6=54, 5.7/700=40, ~1585=28 QB ARG 48 - H ALA 42 far 0 89 0 - 7.9-10.0 HG LEU 86 - H ALA 42 far 0 99 0 - 8.2-12.5 QE MET 83 - H ALA 42 far 0 68 0 - 9.2-11.8 HG LEU 87 - H ALA 42 far 0 98 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 4 assignments used, quality = 0.86: QB PRO 40 + H ALA 42 OK 82 95 100 86 4.5-4.8 6.6=48, 5.8/701=47, 7.0/700=38, 695/4.6=19 HB3 TRP 72 + H ALA 42 OK 24 93 38 68 5.0-6.0 2633/5.8=45, 2643/7.7=23, 695/4.6=12, 10/6.9=11 HA ARG 44 - H ALA 42 far 0 90 0 - 6.5-7.1 HD3 ARG 78 - H ALA 42 far 0 76 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 1 out of 5 assignments used, quality = 0.73: HA ARG 44 + H ARG 44 OK 73 73 100 100 2.7-2.9 3.0=100 QB TYR 52 - H GLU 54 far 8 47 18 - 3.7-6.1 HB3 TRP 72 - H ARG 44 far 5 99 5 - 3.7-5.7 QB TYR 52 - H GLU 354 far 5 47 10 - 2.1-12.0 QB PRO 40 - H ARG 44 far 0 81 0 - 4.6-5.9 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 = 1.00: HD2 ARG 44 + H ARG 44 OK 100 100 100 100 2.5-4.9 1.8/706=87, 3.6/710=85, 3.0/709=77, 3.0/707=77...(11) HD3 ARG 70 - H ARG 344 far 0 78 0 - 6.5-12.6 QD ARG 74 - H ARG 44 far 0 98 0 - 8.4-10.7 HD3 PRO 75 - H ARG 44 far 0 99 0 - 8.4-13.9 HD3 ARG 70 - H ARG 44 far 0 78 0 - 9.9-13.8 HD2 ARG 44 - H ARG 344 far 0 100 0 - 9.9-21.9 Violated in 0 structures by 0.00 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.02 A increased from 4.72 A): 1 out of 6 assignments used, quality = 0.87: HD3 ARG 44 + H ARG 44 OK 87 87 100 100 3.4-5.1 3.6/710=80, 1.8/705=75, 3.0/709=71, 3.0/707=71...(12) HB2 CYS 69 - H ARG 44 far 0 71 0 - 6.2-8.4 HB3 ASP 37 - H ARG 44 far 0 95 0 - 8.3-13.6 HB3 PHE 50 - H GLU 54 far 0 75 0 - 9.0-13.6 HB2 CYS 69 - H ARG 344 far 0 71 0 - 9.7-17.1 HD3 ARG 44 - H ARG 344 far 0 87 0 - 9.8-20.9 Violated in 4 structures by 0.01 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-4.1 4.9=93, 2.9/710=85, 1.8/709=80, 3.0/706=62...(11) Violated in 0 structures by 0.00 A. Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 44 + H ARG 44 OK 100 100 100 100 2.1-3.6 3.8=100 QD2 LEU 62 - H GLU 54 far 0 77 0 - 7.8-13.1 QD1 LEU 73 - H ARG 44 far 0 92 0 - 7.9-10.2 QD2 LEU 62 - H GLU 354 far 0 77 0 - 9.1-14.4 QD1 LEU 73 - H ARG 344 far 0 92 0 - 9.8-12.6 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 1.7-4.6 4.9=92, 2.9/710=84, 1.8/707=79, 3.0/706=61...(11) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.0-10.8 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 2 assignments used, quality = 0.84: HB2 ARG 44 + H ARG 44 OK 84 85 100 100 2.1-3.6 3.8=92, 2.9/709=40, 2.9/707=39, 4.6/124=36...(11) 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 15 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.3-2.8 3.0=100 HD2 PRO 97 - H GLU 54 poor 18 98 30 61 2.9-5.5 2085/4.8=28, 3426/7.3=16, 789/7.5=14, 3423/59=14...(6) HD3 PRO 58 - H GLU 354 far 5 96 5 - 3.0-12.5 HD2 PRO 97 - H GLU 354 far 0 98 0 - 4.6-14.6 HD3 PRO 58 - H GLU 54 far 0 96 0 - 5.6-8.3 HA GLU 54 - H GLU 354 far 0 100 0 - 6.2-14.9 HD3 PRO 98 - H GLU 54 far 0 99 0 - 6.5-10.8 HD3 PRO 98 - H GLU 354 far 0 99 0 - 6.8-20.3 HA ARG 48 - H ARG 44 far 0 80 0 - 7.3-8.9 HD2 PRO 40 - H ARG 44 far 0 65 0 - 7.4-8.7 HA ARG 66 - H ARG 44 far 0 47 0 - 7.9-10.3 QA GLY 128 - H GLU 54 far 0 97 0 - 8.1-23.3 HD2 PRO 126 - H GLU 54 far 0 100 0 - 8.1-19.1 HA ARG 66 - H ARG 344 far 0 47 0 - 8.4-16.9 HA GLU 113 - H GLU 354 far 0 60 0 - 8.4-19.3 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 = 0.79: QD ARG 46 + H ARG 44 OK 73 81 95 96 4.1-5.8 1580/3.6=52, 661/127=46, 682/124=44, 694/121=40...(8) HD3 PRO 97 + H GLU 54 OK 22 76 40 73 4.3-6.7 241/7.3=33, 228/59=33, 3382/6.4=30, 1.8/711=15 HB2 PHE 47 - H ARG 44 poor 19 72 30 87 4.5-8.7 ~1809=59, 1810/3.0=46, 7.0/127=25, 8.9/124=23 HD3 PRO 97 - H GLU 354 far 0 76 0 - 6.3-14.1 HA LEU 73 - H ARG 44 far 0 53 0 - 8.4-9.6 HB2 PHE 50 - H GLU 54 far 0 100 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 1 out of 15 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.0-3.1 3.3=100 HB3 PRO 97 - H GLU 54 far 8 83 10 - 3.2-7.4 HB3 PRO 97 - H GLU 354 far 0 83 0 - 4.3-17.3 HG LEU 68 - H ARG 44 far 0 51 0 - 5.4-9.7 QB GLU 54 - H GLU 354 far 0 100 0 - 6.0-15.2 QG PRO 75 - H ARG 44 far 0 45 0 - 6.4-14.6 HB3 GLU 60 - H GLU 54 far 0 97 0 - 7.1-11.7 QB GLU 76 - H ARG 44 far 0 53 0 - 7.2-17.2 HB3 GLU 60 - H GLU 354 far 0 97 0 - 7.4-13.7 HG LEU 68 - H ARG 344 far 0 51 0 - 7.8-22.0 QG PRO 75 - H ARG 344 far 0 45 0 - 9.2-13.4 HB3 PRO 98 - H GLU 54 far 0 68 0 - 9.3-13.5 HB2 GLU 81 - H ARG 344 far 0 82 0 - 9.4-22.6 HB3 PRO 98 - H GLU 354 far 0 68 0 - 9.7-21.8 HB2 GLU 81 - H ARG 44 far 0 82 0 - 10.0-19.3 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 2.1-3.6 3.8=92, 4.6/124=37, 3.6/1834=27, 2.9/709=26...(11) QB ALA 117 - H GLU 354 far 0 71 0 - 4.6-16.9 HB3 LEU 68 - H ARG 44 far 0 65 0 - 4.7-7.5 HB3 LEU 68 - H ARG 344 far 0 65 0 - 9.9-21.2 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 10 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.3-3.1 1655=85, 2.9/121=49, 1629/3.0=22, 5.8/715=18...(15) HG LEU 45 - H ARG 44 far 0 79 0 - 4.6-6.6 QG ARG 48 - H ARG 44 far 0 76 0 - 5.1-8.5 QG ARG 66 - H ARG 344 far 0 69 0 - 5.5-13.2 QB ALA 95 - H GLU 354 far 0 100 0 - 5.6-11.7 QB ALA 95 - H GLU 54 far 0 100 0 - 6.1-8.8 QG ARG 74 - H ARG 44 far 0 60 0 - 8.7-10.5 QG ARG 66 - H ARG 44 far 0 69 0 - 9.5-11.9 QG ARG 48 - H ARG 344 far 0 76 0 - 9.9-23.7 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 4.74 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 12 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.7 3.6=87, 96/4.8=31, 2182/3.0=16, 6.2/2192=16...(10) HA THR 56 - H GLU 354 far 9 87 10 - 3.2-17.8 HA2 GLY 57 - H GLU 354 far 0 65 0 - 3.9-12.8 HA ALA 117 - H GLU 354 far 0 99 0 - 4.5-17.9 HA2 GLY 57 - H GLU 54 far 0 65 0 - 4.7-7.1 HA GLU 67 - H ARG 344 far 0 55 0 - 5.1-15.2 HA GLU 53 - H GLU 354 far 0 100 0 - 5.2-16.5 HA THR 56 - H GLU 54 far 0 87 0 - 5.5-8.0 HA3 GLY 39 - H ARG 44 far 0 53 0 - 7.7-8.8 HA GLU 60 - H GLU 354 far 0 96 0 - 8.3-14.4 HA GLU 67 - H ARG 44 far 0 55 0 - 8.9-11.6 HA GLU 60 - H GLU 54 far 0 96 0 - 9.0-13.1 Violated in 1 structures by 0.01 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 2.3-2.8 3.0=100 HD2 PRO 97 - H GLU 54 poor 13 69 33 58 2.9-5.5 2085/4.8=29, 3426/7.3=16, 789/7.5=12, 3423/59=9...(6) HD3 PRO 58 - H GLU 354 far 3 63 5 - 3.0-12.5 HD2 PRO 97 - H GLU 354 far 0 69 0 - 4.6-14.6 HD3 PRO 58 - H GLU 54 far 0 63 0 - 5.6-8.3 HA GLU 54 - H GLU 354 far 0 82 0 - 6.2-14.9 HD3 PRO 98 - H GLU 54 far 0 82 0 - 6.5-10.8 HD3 PRO 98 - H GLU 354 far 0 82 0 - 6.8-20.3 HA ARG 48 - H ARG 44 far 0 100 0 - 7.3-8.9 HD2 PRO 40 - H ARG 44 far 0 97 0 - 7.4-8.7 QA GLY 128 - H GLU 54 far 0 81 0 - 8.1-23.3 HD2 PRO 126 - H GLU 54 far 0 75 0 - 8.1-19.1 Violated in 0 structures by 0.00 A. Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 2 out of 9 assignments used, quality = 0.99: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.3-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 86 100 88 98 3.7-4.6 3.6/123=63, 2.9/579=53, 5.0/722=43, 5.4/128=36...(9) HA LEU 96 - H GLU 54 far 4 80 5 - 4.0-7.0 HA LEU 68 - H ARG 44 far 0 99 0 - 5.3-8.2 HA LEU 96 - H GLU 354 far 0 80 0 - 5.3-14.1 HA2 GLY 39 - H ARG 44 far 0 100 0 - 7.3-9.0 HA GLU 90 - H ARG 44 far 0 76 0 - 7.7-11.6 HA LEU 68 - H ARG 344 far 0 99 0 - 7.8-19.6 HA GLU 114 - H GLU 354 far 0 47 0 - 9.0-22.3 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 7 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.7 3.6=96, 96/4.8=30, 2182/3.0=20, 6.2/2192=18...(8) HA THR 56 - H GLU 354 far 10 81 13 - 3.2-17.8 HA ALA 117 - H GLU 354 far 0 79 0 - 4.5-17.9 HA GLU 53 - H GLU 354 far 0 69 0 - 5.2-16.5 HA THR 56 - H GLU 54 far 0 81 0 - 5.5-8.0 HA GLU 60 - H GLU 354 far 0 49 0 - 8.3-14.4 HA GLU 60 - H GLU 54 far 0 49 0 - 9.0-13.1 Violated in 1 structures by 0.00 A. Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.3-3.1 3.6=99, 1654/123=55, 1651/647=25, 1629/3.0=25...(18) HG LEU 45 - H ARG 44 far 0 99 0 - 4.6-6.6 QG ARG 48 - H ARG 44 far 0 97 0 - 5.1-8.5 QG ARG 66 - H ARG 344 far 0 90 0 - 5.5-13.2 QB ALA 95 - H GLU 354 far 0 81 0 - 5.6-11.7 QB ALA 95 - H GLU 54 far 0 81 0 - 6.1-8.8 QG ARG 74 - H ARG 44 far 0 81 0 - 8.7-10.5 QG ARG 66 - H ARG 44 far 0 90 0 - 9.5-11.9 QG ARG 48 - H ARG 344 far 0 97 0 - 9.9-23.7 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 10 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 7.2-10.2 HD3 PRO 58 - H VAL 404 far 0 95 0 - 7.3-13.5 HA3 GLY 94 - H VAL 104 far 0 93 0 - 7.3-11.3 HD3 PRO 58 - H VAL 104 far 0 95 0 - 7.4-15.7 HA3 GLY 94 - H VAL 404 far 0 93 0 - 7.5-23.9 HD2 PRO 126 - H VAL 104 far 0 83 0 - 7.8-15.7 HD2 PRO 97 - H VAL 404 far 0 90 0 - 7.8-18.4 HA VAL 104 - H VAL 404 far 0 100 0 - 9.8-25.3 HA GLU 113 - H VAL 404 far 0 100 0 - 10.0-19.2 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 5.29 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.91: QD1 LEU 96 + H VAL 104 OK 91 96 95 100 3.6-5.7 3591/3.2=93, 3589/728=72, 3331/738=71, 3356=67...(9) QD1 LEU 96 - H VAL 404 far 0 96 0 - 8.5-17.7 Violated in 2 structures by 0.03 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 1 out of 14 assignments used, quality = 0.94: QQG VAL 104 + H VAL 104 OK 94 97 100 96 1.6-2.8 3.2=63, 1.9/728=41, 1219/637=34, 3501/738=23...(13) QD1 LEU 122 - H VAL 104 poor 20 95 35 60 1.9-4.4 3994/486=19, 3543/3569=12, 3556/4.7=11, 4007/5.6=11...(10) QD2 LEU 122 - H VAL 104 far 7 93 8 - 2.2-6.6 QD1 ILE 100 - H VAL 104 far 0 100 0 - 4.1-6.8 QG2 ILE 100 - H VAL 104 far 0 87 0 - 4.4-6.5 QD2 LEU 86 - H GLU 41 far 0 82 0 - 4.5-10.9 QD1 LEU 122 - H VAL 404 far 0 95 0 - 7.9-20.0 QD1 ILE 100 - H VAL 404 far 0 100 0 - 8.1-15.0 QG1 VAL 77 - H GLU 41 far 0 62 0 - 8.1-12.6 QQG VAL 104 - H VAL 404 far 0 97 0 - 8.4-17.3 QG2 VAL 77 - H GLU 41 far 0 84 0 - 8.9-12.0 QD2 LEU 122 - H VAL 404 far 0 93 0 - 9.1-20.6 QG2 ILE 100 - H VAL 404 far 0 87 0 - 9.3-16.7 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 7 assignments used, quality = 0.93: QB ALA 42 + H GLU 41 OK 84 85 100 99 4.0-4.4 700/4.6=61, 5.8=45, 5.7/733=30, ~129=28...(15) QB ALA 102 + H VAL 104 OK 55 100 55 100 4.1-5.0 242/486=84, 3558/3.6=62, 1218/637=49, 5.0/738=45...(13) HB3 LEU 118 - H VAL 104 far 8 83 10 - 3.9-7.9 HB3 LEU 118 - H VAL 404 far 2 83 3 - 4.4-24.6 QB ALA 55 - H VAL 404 far 0 95 0 - 6.1-16.6 QB ALA 102 - H VAL 404 far 0 100 0 - 7.9-22.9 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 3.60 A increased from 2.88 A): 1 out of 14 assignments used, quality = 1.00: HB VAL 104 + H VAL 104 OK 100 100 100 100 2.1-3.6 3576=97, 1.9/726=74, 3577/637=44, 3598/738=31...(10) HB3 PRO 98 - H VAL 404 far 2 76 3 - 3.0-26.9 HB3 GLN 101 - H VAL 104 far 0 92 0 - 4.6-5.7 QB GLU 76 - H GLU 41 far 0 54 0 - 5.7-16.9 HB3 GLN 101 - H VAL 404 far 0 92 0 - 6.0-24.0 QB ARG 123 - H VAL 104 far 0 99 0 - 6.3-10.8 HB2 PRO 109 - H VAL 104 far 0 71 0 - 6.6-9.7 QB ARG 70 - H GLU 341 far 0 76 0 - 6.8-14.0 HB2 PRO 109 - H VAL 404 far 0 71 0 - 7.4-25.4 HB3 PRO 98 - H VAL 104 far 0 76 0 - 7.5-10.1 QG PRO 75 - H GLU 41 far 0 62 0 - 7.7-14.9 HB3 PRO 126 - H VAL 104 far 0 90 0 - 8.6-18.0 QB ARG 123 - H VAL 404 far 0 99 0 - 9.3-19.8 QG PRO 75 - H GLU 341 far 0 62 0 - 9.8-12.9 Violated in 1 structures by 0.00 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 5.25 A increased from 4.67 A): 1 out of 7 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 3.1-5.1 3552/3.6=83, 5.6=81, 3.3/3569=78, 3.3/3567=61...(11) HD2 ARG 70 - H GLU 341 far 2 99 3 - 5.4-13.2 QD ARG 124 - H VAL 104 far 0 75 0 - 6.2-14.8 HA LEU 73 - H GLU 41 far 0 100 0 - 7.1-8.8 HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.1-8.8 QD ARG 46 - H GLU 41 far 0 85 0 - 7.9-9.1 HD3 PRO 97 - H VAL 404 far 0 85 0 - 8.2-19.0 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 4 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.4 3.6=100 HB3 TRP 72 - H GLU 41 far 7 96 8 - 4.4-6.2 HA ARG 44 - H GLU 41 far 0 87 0 - 7.0-8.1 HD3 ARG 78 - H GLU 41 far 0 81 0 - 8.3-15.5 Violated in 0 structures by 0.00 A. Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 1 out of 10 assignments used, quality = 0.84: HB3 GLU 41 + H GLU 41 OK 84 96 93 95 2.3-3.6 1.8/736=53, 4.0=49, 3.0/734=46, 3.0/735=43...(8) HG2 ARG 103 - H VAL 104 far 5 54 10 - 2.0-4.7 HB ILE 100 - H VAL 104 far 0 83 0 - 3.9-6.1 HG LEU 86 - H GLU 41 far 0 100 0 - 5.7-10.8 HB3 ARG 124 - H VAL 104 far 0 81 0 - 6.0-14.7 HG2 ARG 123 - H VAL 104 far 0 75 0 - 7.0-12.2 HG LEU 87 - H GLU 41 far 0 100 0 - 8.4-14.3 QB ARG 48 - H GLU 41 far 0 71 0 - 8.5-11.2 HB3 GLU 53 - H VAL 404 far 0 70 0 - 9.3-20.4 HG2 ARG 123 - H VAL 404 far 0 75 0 - 9.8-20.2 Violated in 1 structures by 0.02 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 1 out of 8 assignments used, quality = 0.91: HG2 GLU 41 + H GLU 41 OK 91 100 95 96 2.0-3.6 1.8/735=65, 3.0/733=55, 26/736=48, 4.9=32...(8) QB GLN 107 - H VAL 104 far 0 62 0 - 4.0-6.1 QG GLU 99 - H VAL 104 far 0 68 0 - 6.7-7.7 QG GLU 125 - H VAL 104 far 0 72 0 - 7.4-13.0 QB GLN 107 - H VAL 404 far 0 62 0 - 7.5-24.1 HB2 LEU 87 - H GLU 41 far 0 99 0 - 7.8-14.5 QG GLU 99 - H VAL 404 far 0 68 0 - 8.5-19.6 HB2 PRO 126 - H VAL 104 far 0 82 0 - 9.3-18.3 Violated in 2 structures by 0.02 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 2.0-3.6 1.8/734=78, 3.0/733=61, 3.0/736=51, 4.9=38...(9) HG2 PRO 98 - H VAL 404 far 0 80 0 - 4.5-25.8 HG3 PRO 58 - H VAL 104 far 0 85 0 - 6.5-13.9 HG3 PRO 58 - H VAL 404 far 0 85 0 - 7.6-15.7 HB2 MET 83 - H GLU 41 far 0 76 0 - 8.6-13.1 HG2 PRO 98 - H VAL 104 far 0 80 0 - 8.9-10.9 Violated in 2 structures by 0.00 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.75 A increased from 3.00 A): 1 out of 17 assignments used, quality = 1.00: HB2 GLU 41 + H GLU 41 OK 100 100 100 100 2.1-3.6 1.8/733=88, 4.0=81, 26/734=68, 3.0/735=60...(9) QG PRO 38 - H GLU 41 far 2 98 3 - 3.8-6.9 HB3 PRO 38 - H GLU 41 far 2 71 3 - 3.3-6.6 HG3 GLN 101 - H VAL 104 far 0 85 0 - 4.2-6.5 HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.1-5.8 HB2 GLN 101 - H VAL 404 far 0 85 0 - 5.7-22.4 HB3 PRO 97 - H VAL 404 far 0 64 0 - 6.1-21.1 HG3 GLN 101 - H VAL 404 far 0 85 0 - 7.1-25.0 QB GLU 99 - H VAL 404 far 0 81 0 - 7.1-21.4 QB GLU 99 - H VAL 104 far 0 81 0 - 7.5-8.4 QG PRO 126 - H VAL 104 far 0 76 0 - 7.7-15.9 HB2 GLU 125 - H VAL 104 far 0 84 0 - 7.8-14.0 HB3 PRO 58 - H VAL 404 far 0 64 0 - 8.0-15.2 HB3 PRO 58 - H VAL 104 far 0 64 0 - 8.4-12.3 HG LEU 68 - H GLU 341 far 0 92 0 - 9.1-23.6 HB3 PRO 97 - H VAL 104 far 0 64 0 - 9.8-10.9 HG LEU 68 - H GLU 41 far 0 92 0 - 10.0-14.1 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 4 assignments used, quality = 0.00: HA ILE 100 + H VAL 104 far 6 79 8 - 3.8-5.1 HA ALA 43 + H GLU 41 far 0 68 0 - 7.1-7.6 HA GLU 90 + H GLU 41 far 0 90 0 - 8.1-14.1 HA GLU 90 + H VAL 104 far 0 72 0 - 9.5-15.2 Violated in 20 structures by 0.89 A. Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 1 out of 3 assignments used, quality = 0.87: HA GLN 101 + H VAL 104 OK 87 90 98 99 2.8-3.6 3526=69, 3501/3.2=59, 244/486=50, 516/637=43...(11) HD3 PRO 109 - H VAL 104 far 0 78 0 - 6.5-9.2 HA GLN 101 - H VAL 404 far 0 90 0 - 8.3-23.0 Violated in 0 structures by 0.00 A. Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 1 out of 9 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.3-3.6 3.6=100 HA LEU 118 - H VAL 404 far 2 93 3 - 3.3-22.9 HA PRO 98 - H VAL 404 far 0 89 0 - 4.5-25.3 HA PRO 98 - H VAL 104 far 0 89 0 - 5.6-7.8 HA LEU 118 - H VAL 104 far 0 93 0 - 6.0-9.2 HA GLU 99 - H VAL 104 far 0 65 0 - 6.5-8.4 HA GLU 99 - H VAL 404 far 0 65 0 - 8.0-25.3 HA GLU 76 - H GLU 41 far 0 73 0 - 8.3-18.9 HA LEU 86 - H GLU 41 far 0 77 0 - 8.4-12.3 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 = 0.76: HA PRO 40 + H ALA 43 OK 76 89 100 86 3.5-4.1 1631/2.9=62, 5.3/129=34, 2.2/695=23, 7.6/698=18...(6) Violated in 0 structures by 0.00 A. Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 1 out of 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 48 far 0 63 0 - 5.6-11.4 HA ARG 66 - H ARG 48 far 0 90 0 - 6.7-11.1 HA ARG 66 - H ARG 348 far 0 90 0 - 7.5-16.7 HA GLU 113 - H ARG 348 far 0 87 0 - 8.3-18.7 HA ARG 48 - H ARG 348 far 0 87 0 - 9.2-22.4 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 5 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 2.0-4.5 4.1=100 HB2 PHE 50 - H ARG 48 far 2 89 3 - 4.6-7.2 QD ARG 46 - H ARG 48 far 0 78 0 - 5.2-6.4 HB2 PHE 47 - H ARG 348 far 0 100 0 - 6.8-21.2 HB2 PHE 50 - H ARG 348 far 0 89 0 - 9.3-21.2 Violated in 2 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.60 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.6-4.3 4.1=100 HD3 ARG 66 - H ARG 348 far 0 99 0 - 5.2-15.4 HB3 PHE 47 - H ARG 348 far 0 98 0 - 7.1-22.3 HB3 PHE 92 - H ARG 48 far 0 99 0 - 9.3-11.7 HD3 ARG 66 - H ARG 48 far 0 99 0 - 9.5-14.2 Violated in 0 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 2.1-4.9 2.1/747=90, 5.2=79, 1185/3.0=76, 5.3/138=53...(8) QD ARG 48 - H ARG 348 far 0 100 0 - 5.9-23.3 HB3 HIS 51 - H ARG 348 far 0 63 0 - 8.4-23.1 HB3 HIS 51 - H ARG 48 far 0 63 0 - 10.0-11.6 Violated in 1 structures by 0.01 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 5.50 A increased from 4.69 A): 1 out of 5 assignments used, quality = 0.84: HA ARG 44 + H ARG 48 OK 84 87 98 99 3.3-4.8 676/132=76, 5.3/1958=58, 1809/4.1=56, 6.4/748=43...(9) HG2 GLN 64 - H ARG 348 far 5 71 8 - 5.2-17.5 HG2 GLN 64 - H ARG 48 far 0 71 0 - 7.7-12.9 HB3 TRP 72 - H ARG 48 far 0 96 0 - 9.0-12.0 QB PRO 40 - H ARG 48 far 0 92 0 - 9.3-11.9 Violated in 7 structures by 0.06 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 6 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.4 3.3=100 QB ARG 48 - H ARG 348 far 0 96 0 - 7.9-22.2 HB3 GLU 41 - H ARG 48 far 0 100 0 - 8.1-10.5 HG3 PRO 112 - H ARG 348 far 0 65 0 - 8.2-17.0 HG LEU 86 - H ARG 48 far 0 97 0 - 9.4-15.3 HG LEU 87 - H ARG 48 far 0 93 0 - 9.4-12.9 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 7 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 99 1.6-4.0 1989=78, 2.1/744=54, 4.3/138=50, ~1185=35...(12) HG LEU 45 - H ARG 48 far 0 98 0 - 4.7-7.4 QG ARG 46 - H ARG 48 far 0 76 0 - 5.1-6.0 QB ALA 43 - H ARG 48 far 0 92 0 - 6.0-7.5 QB ALA 95 - H ARG 48 far 0 96 0 - 7.3-9.5 QG ARG 48 - H ARG 348 far 0 99 0 - 7.4-22.8 QB ALA 95 - H ARG 348 far 0 96 0 - 8.8-15.8 Violated in 1 structures by 0.00 A. Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.91: QD2 LEU 45 + H ARG 48 OK 91 100 93 98 3.5-4.9 1954=85, 764/1958=68, 6.4/745=30, 7.8/136=24...(8) QD1 LEU 65 - H ARG 48 far 0 76 0 - 6.4-8.8 QD1 LEU 65 - H ARG 348 far 0 76 0 - 6.7-13.5 QD1 LEU 87 - H ARG 48 far 0 98 0 - 8.6-12.0 QD2 LEU 89 - H ARG 48 far 0 99 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HA LEU 73 - H LEU 373 far 0 63 0 - 6.8-11.5 HB2 PHE 47 - H LEU 73 far 0 97 0 - 8.3-13.2 QD ARG 46 - H LEU 73 far 0 98 0 - 9.8-12.5 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 4 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 2.7-4.3 4.6=100 QB PRO 40 - H LEU 73 poor 13 63 45 47 2.9-5.7 1567/5.9=23, 227/3.6=14, 230/2646=12, 251/7.6=9 HD3 ARG 78 - H LEU 73 far 0 99 0 - 6.4-12.0 QB PRO 40 - H LEU 373 far 0 63 0 - 8.6-14.6 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 12 assignments used, quality = 0.95: QB GLN 71 + H LEU 73 OK 95 100 95 100 4.9-5.6 3.9/315=89, 6.3=67, 5.3/319=59, 6.4/2646=46...(12) HG3 MET 83 - H LEU 73 far 14 95 15 - 4.6-8.1 HG3 PRO 40 - H LEU 73 far 2 68 3 - 4.9-8.4 QB GLU 67 - H LEU 73 far 0 92 0 - 6.8-10.3 QB GLU 67 - H LEU 373 far 0 92 0 - 6.9-10.7 HB2 LEU 68 - H LEU 73 far 0 68 0 - 7.9-10.0 QG GLU 90 - H LEU 73 far 0 100 0 - 8.0-12.1 QB GLN 71 - H LEU 373 far 0 100 0 - 8.2-10.8 QB GLU 85 - H LEU 73 far 0 93 0 - 8.4-10.8 HG3 MET 83 - H LEU 373 far 0 95 0 - 8.7-13.1 QG GLU 90 - H LEU 373 far 0 100 0 - 8.9-17.2 HG3 PRO 40 - H LEU 373 far 0 68 0 - 9.6-18.3 Violated in 17 structures by 0.13 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.5-3.6 1.8/753=71, 4.0=70, 3.1/1928=41, 3.0/1936=41...(22) ?HB3 LEU 73 + H LEU 73 OK 83 92 100 90 2.1-2.9 1907=37, 235/3.0=32, 998/290=28, 1920/1928=25...(9) HB2 LEU 73 - H LEU 373 far 0 100 0 - 5.3-10.6 Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-2.9 1906=78, 2649/3.0=73, 1900/4.0=66, 1896/1936=56...(12) QD2 LEU 68 - H LEU 73 far 0 100 0 - 7.2-10.1 QD2 LEU 68 - H LEU 373 far 0 100 0 - 10.0-14.3 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 2 out of 5 assignments used, quality = 0.91: ?HB3 LEU 73 + H LEU 73 OK 88 98 100 90 2.1-2.9 2636/2646=34, 2634/2641=34, 236/3.0=32, 1931/1789=26...(9) HG LEU 73 + H LEU 73 OK 27 100 28 99 1.6-4.5 3.0/753=49, 1936=45, 2.1/755=45, 2.1/1789=42...(21) HG LEU 73 - H LEU 373 far 0 100 0 - 4.8-8.8 QD1 LEU 89 - H LEU 73 far 0 76 0 - 9.2-12.4 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 5 assignments used, quality = 0.78: QD1 LEU 73 + H LEU 73 OK 78 98 80 100 1.3-3.8 1928=67, 3.1/753=58, 2.1/1789=55, 2.1/1936=54...(23) ?HB3 LEU 73 - H LEU 73 poor 20 38 100 52 2.1-2.9 237/3.0=13, 210/6.3=10, 1777/1789=9, 1915/1936=8...(9) QD1 LEU 73 - H LEU 373 far 7 98 8 - 3.4-6.4 HB3 ARG 44 - H LEU 73 far 0 76 0 - 6.4-9.0 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 5 assignments used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.3-4.9 3.0/141=97, 3.0/2026=65, 6.3=61, 3.0/2025=58...(9) HA GLN 64 - H CYS 349 poor 18 89 20 - 4.1-17.0 HA PHE 50 - H CYS 349 far 0 100 0 - 7.2-22.6 HA GLN 64 - H CYS 49 far 0 89 0 - 7.8-12.6 HD2 PRO 112 - H CYS 349 far 0 100 0 - 9.8-19.8 Violated in 0 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 5.12 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 46 + H CYS 49 OK 76 83 95 96 2.8-5.4 2003/761=57, 2002/760=56, 5.4/759=52, 6.9/138=38 HA PHE 92 - H CYS 49 far 0 99 0 - 7.0-10.6 Violated in 4 structures by 0.05 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 2.9-3.5 3.6=100 HA ARG 48 - H CYS 349 far 0 76 0 - 8.0-22.7 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 6 assignments used, quality = 0.00: HA LEU 45 - H CYS 49 poor 18 98 23 80 4.0-6.2 1958/138=53, 5.4/757=31, 748/4.3=16, 673/7.9=10...(6) HA2 GLY 94 - H CYS 49 far 12 100 13 - 4.1-8.2 HA LEU 62 - H CYS 49 far 0 65 0 - 8.2-10.6 HA LEU 93 - H CYS 49 far 0 100 0 - 8.9-12.7 HA2 GLY 94 - H CYS 349 far 0 100 0 - 9.7-23.7 HA LEU 62 - H CYS 349 far 0 65 0 - 9.7-16.4 Violated in 17 structures by 0.62 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 2.2-3.6 1.8/761=79, 4.0=75, 773/141=41, 6.1/762=20...(9) HD2 ARG 66 - H CYS 349 far 0 97 0 - 5.5-15.7 HD2 ARG 66 - H CYS 49 far 0 97 0 - 8.9-14.6 HB2 CYS 49 - H CYS 349 far 0 100 0 - 8.9-26.5 HB2 PHE 92 - H CYS 49 far 0 73 0 - 9.1-12.3 HB3 PHE 92 - H CYS 49 far 0 65 0 - 9.2-12.5 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 3 assignments used, quality = 0.96: HB3 CYS 49 + H CYS 49 OK 96 100 100 96 2.1-2.9 1.8/760=65, 4.0=62, 4.4/141=35, 2003/757=17...(9) HB3 HIS 51 - H CYS 349 far 0 95 0 - 7.0-22.3 HB3 HIS 51 - H CYS 49 far 0 95 0 - 8.1-9.5 Violated in 0 structures by 0.00 A. Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.70: QB ARG 48 + H CYS 49 OK 70 71 100 98 2.0-3.7 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 - 7.2-22.5 HG3 PRO 112 - H CYS 349 far 0 93 0 - 8.1-18.2 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 7 assignments used, quality = 0.97: QG ARG 48 + H CYS 49 OK 97 99 98 100 2.1-4.7 4.3=100 QG ARG 46 - H CYS 49 far 4 76 5 - 4.8-6.8 HG LEU 45 - H CYS 49 far 2 98 3 - 4.8-8.5 QB ALA 95 - H CYS 49 far 0 96 0 - 5.8-8.7 QG ARG 48 - H CYS 349 far 0 99 0 - 6.6-22.7 QB ALA 43 - H CYS 49 far 0 92 0 - 7.5-9.2 QB ALA 95 - H CYS 349 far 0 96 0 - 7.9-15.2 Violated in 4 structures by 0.01 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: HB3 GLN 101 + H LEU 93 far 0 92 0 - 4.8-10.2 HB2 LEU 65 + H LEU 93 far 0 85 0 - 6.0-10.5 HB VAL 104 + H LEU 93 far 0 100 0 - 6.1-8.7 HB2 PRO 109 + H LEU 93 far 0 71 0 - 6.8-10.5 HB2 PRO 109 + H LEU 393 far 0 71 0 - 7.6-21.6 HB VAL 104 + H LEU 393 far 0 100 0 - 8.7-21.5 HB2 LEU 65 + H LEU 393 far 0 85 0 - 8.8-14.6 HB3 PRO 98 + H LEU 93 far 0 76 0 - 9.7-15.0 Violated in 20 structures by 2.78 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.97: HB3 LEU 93 + H LEU 93 OK 97 100 98 100 3.3-3.6 3282=84, 3.1/767=52, 3.1/3300=41, 3283/438=40...(17) HG LEU 62 - H LEU 93 far 3 60 5 - 2.5-10.2 HG LEU 62 - H LEU 393 far 3 60 5 - 3.5-12.1 HB3 LEU 93 - H LEU 393 far 0 100 0 - 6.3-20.9 HB3 LEU 65 - H LEU 93 far 0 92 0 - 6.3-10.3 HB3 LEU 45 - H LEU 93 far 0 68 0 - 8.6-16.3 HB3 LEU 65 - H LEU 393 far 0 92 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.50 A increased from 3.60 A): 1 out of 11 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 1.8-4.6 3300=96, 2.1/767=90, 3.1/765=76, 2.1/2718=70...(21) QG1 VAL 88 - H LEU 93 far 7 90 8 - 4.6-7.1 HB3 LEU 96 - H LEU 93 far 5 100 5 - 3.9-9.0 QD1 LEU 118 - H LEU 393 far 2 98 3 - 4.7-18.5 QG1 VAL 88 - H LEU 393 far 0 90 0 - 5.0-10.9 QD2 LEU 118 - H LEU 93 far 0 99 0 - 5.9-9.9 QD2 LEU 118 - H LEU 393 far 0 99 0 - 6.1-18.0 QD1 LEU 93 - H LEU 393 far 0 96 0 - 6.1-18.7 QD1 LEU 118 - H LEU 93 far 0 98 0 - 6.1-9.3 HB3 LEU 96 - H LEU 393 far 0 100 0 - 7.1-18.4 QG2 ILE 100 - H LEU 93 far 0 76 0 - 9.7-11.8 Violated in 1 structures by 0.01 A. Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.71 A increased from 3.49 A): 1 out of 4 assignments used, quality = 0.83: QD2 LEU 93 + H LEU 93 OK 83 85 98 100 1.7-4.0 3294=66, 3.1/765=56, 881/2.9=55, 2.1/3300=52...(18) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.1-7.5 QD1 LEU 65 - H LEU 393 far 0 71 0 - 6.1-10.5 QD2 LEU 93 - H LEU 393 far 0 85 0 - 6.1-17.8 Violated in 2 structures by 0.03 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 5.50 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.74: QD1 LEU 96 + H LEU 93 OK 74 85 88 100 3.7-6.1 3357=83, 3332/2.9=78, 3318/3294=69, 148/440=60...(16) QD1 LEU 96 - H LEU 393 far 0 85 0 - 6.8-15.3 Violated in 5 structures by 0.07 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 7 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HA GLN 64 - H PHE 350 far 0 73 0 - 4.1-16.0 HA PHE 50 - H PHE 350 far 0 100 0 - 4.7-20.5 HA GLN 64 - H PHE 50 far 0 73 0 - 7.1-11.9 HD2 PRO 112 - H PHE 350 far 0 97 0 - 9.2-18.5 HA PRO 98 - H PHE 50 far 0 89 0 - 9.6-14.3 HA ALA 102 - H PHE 50 far 0 96 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 3 assignments used, quality = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 97 3.0-3.9 3.6/141=76, 1997=57, 6.0/773=34, 3.4/777=32...(7) HA ARG 48 - H PHE 350 far 0 90 0 - 7.1-20.8 HD3 PRO 98 - H PHE 50 far 0 92 0 - 9.1-13.0 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 5 assignments used, quality = 0.00: HA PHE 92 + H PHE 50 far 2 99 3 - 5.0-8.4 HA ARG 46 + H PHE 50 far 2 83 3 - 5.0-7.9 HA PHE 92 + H PHE 350 far 0 99 0 - 9.2-16.3 HA PRO 112 + H PHE 50 far 0 81 0 - 9.4-13.2 HA PRO 112 + H PHE 350 far 0 81 0 - 9.5-16.8 Violated in 20 structures by 1.26 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 6 assignments used, quality = 0.92: HB2 PHE 50 + H PHE 50 OK 92 100 95 97 2.2-3.0 1.8/775=68, 2021=67, 2014/779=23, 781/4.5=23...(8) HB2 PHE 47 - H PHE 50 far 0 97 0 - 4.1-7.2 HB2 PHE 50 - H PHE 350 far 0 100 0 - 6.5-19.4 HB2 PHE 47 - H PHE 350 far 0 97 0 - 7.3-20.4 QD ARG 46 - H PHE 50 far 0 98 0 - 7.7-9.8 HD3 PRO 97 - H PHE 50 far 0 65 0 - 9.7-13.2 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 6 assignments used, quality = 0.99: HB2 CYS 49 + H PHE 50 OK 99 100 100 100 3.6-4.5 4.4=96, 760/141=70, 6.0/770=29, 7.2/772=22...(6) HD2 ARG 66 - H PHE 350 far 0 97 0 - 6.6-15.1 HB3 PHE 92 - H PHE 50 far 0 65 0 - 7.4-10.7 HB2 PHE 92 - H PHE 50 far 0 73 0 - 7.5-10.6 HB2 CYS 49 - H PHE 350 far 0 100 0 - 8.2-24.3 HD2 ARG 66 - H PHE 50 far 0 97 0 - 8.7-13.5 Violated in 1 structures by 0.01 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 3.6-4.6 4.4=100 QD ARG 48 - H PHE 50 far 11 85 13 - 3.4-6.8 HB3 HIS 51 - H PHE 350 far 7 93 8 - 4.6-20.0 QD ARG 48 - H PHE 350 far 2 85 3 - 4.5-21.8 HB3 HIS 51 - H PHE 50 far 0 93 0 - 6.0-7.0 HB3 CYS 49 - H PHE 350 far 0 76 0 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 4 assignments used, quality = 0.96: HB3 PHE 50 + H PHE 50 OK 96 99 100 96 2.2-3.0 1.8/772=72, 2017=69, 2370/779=26, ~81=21...(7) HB3 PHE 50 - H PHE 350 far 0 99 0 - 6.9-19.6 HD3 ARG 44 - H PHE 50 far 0 95 0 - 8.9-11.9 HB2 CYS 69 - H PHE 50 far 0 83 0 - 9.1-13.5 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 5 assignments used, quality = 0.00: HG2 GLN 91 + H PHE 50 poor 20 100 20 - 4.0-6.3 HG2 GLN 91 + H PHE 350 far 0 100 0 - 6.7-16.9 HG3 PRO 112 + H PHE 350 far 0 93 0 - 7.2-16.4 QB ARG 66 + H PHE 350 far 0 71 0 - 7.3-12.4 QB ARG 66 + H PHE 50 far 0 71 0 - 8.1-12.1 Violated in 18 structures by 0.63 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.49 A increased from 4.39 A): 2 out of 8 assignments used, quality = 1.00: QG ARG 48 + H PHE 50 OK 100 100 100 100 3.6-5.4 4.3/141=84, 3.4/770=79, 6.5/773=45, 7.2=44...(7) QB ALA 95 + H PHE 50 OK 42 100 43 100 3.9-6.5 278/4.5=84, 1714/772=78, 2008/775=77, 1711/779=73...(12) QB ALA 95 - H PHE 350 far 0 100 0 - 6.0-13.2 QG ARG 48 - H PHE 350 far 0 100 0 - 6.3-21.1 QG ARG 66 - H PHE 350 far 0 68 0 - 6.4-12.2 HG LEU 45 - H PHE 50 far 0 100 0 - 7.6-10.5 QG ARG 66 - H PHE 50 far 0 68 0 - 8.0-12.7 QB ALA 43 - H PHE 50 far 0 99 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + H PHE 50 far 7 100 8 - 4.4-6.3 QD1 LEU 68 + H PHE 350 far 0 100 0 - 6.2-16.2 Violated in 19 structures by 0.88 A. Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 1 out of 3 assignments used, quality = 0.34: QD2 LEU 65 + H PHE 50 OK 34 100 35 97 3.8-6.2 2370/775=56, 281/4.5=54, 2014/772=52, 2035/3.0=42...(7) QD2 LEU 65 - H PHE 350 far 0 100 0 - 5.5-12.4 HG2 ARG 44 - H PHE 50 far 0 100 0 - 9.4-11.7 Violated in 15 structures by 0.61 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 2.5-4.2 3.0/796=86, 4.6=86, 2.5/75=62, 772/4.5=55...(10) HB2 PHE 50 - H HIS 351 far 0 100 0 - 5.0-18.7 HB2 PHE 47 - H HIS 51 far 0 89 0 - 6.2-10.3 HD3 PRO 97 - H HIS 51 far 0 83 0 - 7.0-10.2 HB2 PHE 47 - H HIS 351 far 0 89 0 - 8.6-20.8 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.94: HB2 HIS 51 + H HIS 51 OK 94 99 100 95 2.3-3.3 2057=80, 2041/796=38, 4.0/320=25, 2051/787=20...(8) HB2 HIS 51 - H HIS 351 far 0 99 0 - 4.2-19.5 Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 4.26 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.95: HB3 HIS 51 + H HIS 51 OK 95 95 100 100 2.6-4.0 4.0=100 HB3 HIS 51 - H HIS 351 far 9 95 10 - 4.0-18.6 HB3 CYS 49 - H HIS 51 far 0 100 0 - 6.4-8.1 HB3 CYS 49 - H HIS 351 far 0 100 0 - 8.2-23.6 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 3.1-4.2 4.6=100 HB3 PHE 50 - H HIS 351 far 5 99 5 - 4.4-19.0 Violated in 0 structures by 0.00 A. Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 1 out of 8 assignments used, quality = 0.20: HB2 GLN 64 + H HIS 51 OK 20 97 28 75 3.3-10.4 275/4.5=51, 264/6.5=37, 160/3.6=9, 7.0/2406=9 HG2 PRO 58 - H HIS 351 far 0 96 0 - 6.2-13.8 HB2 GLN 64 - H HIS 351 far 0 97 0 - 6.4-17.0 HB VAL 119 - H HIS 351 far 0 100 0 - 7.3-16.8 HG3 GLU 114 - H HIS 351 far 0 100 0 - 8.5-21.1 HG2 PRO 58 - H HIS 51 far 0 96 0 - 8.6-11.9 QG GLU 54 - H HIS 51 far 0 98 0 - 9.1-10.8 HG2 PRO 97 - H HIS 51 far 0 97 0 - 9.8-12.0 Violated in 10 structures by 1.17 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.50 A increased from 5.08 A): 1 out of 6 assignments used, quality = 0.72: QB ALA 95 + H HIS 51 OK 72 100 73 100 2.8-5.1 1718/3.0=96, 4174/4.0=82, 278/4.5=82, 2051/782=67...(14) QB ALA 95 - H HIS 351 far 15 100 15 - 4.7-11.7 QG ARG 48 - H HIS 351 far 10 99 10 - 5.0-20.1 QG ARG 48 - H HIS 51 far 0 99 0 - 7.4-9.4 QG ARG 66 - H HIS 51 far 0 85 0 - 8.5-12.9 QG ARG 66 - H HIS 351 far 0 85 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 9 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.7-2.9 2.9=100 HA TYR 52 - H TYR 352 lone 2 100 23 10 1.3-12.5 90/3.3=4, 2072=2, ~90=2, ~91=1 HD2 PRO 58 - H TYR 352 far 0 100 0 - 4.1-10.5 HD2 PRO 58 - H TYR 52 far 0 100 0 - 6.3-9.4 HA ALA 63 - H TYR 352 far 0 100 0 - 8.5-12.6 HA GLU 114 - H TYR 352 far 0 98 0 - 8.5-18.3 HA ALA 63 - H TYR 52 far 0 100 0 - 9.1-13.9 HA GLN 64 - H TYR 352 far 0 73 0 - 9.2-15.8 HA GLN 64 - H TYR 52 far 0 73 0 - 9.9-13.8 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 = 0.43: HD2 PRO 97 + H TYR 52 OK 43 100 45 96 3.2-6.0 3426/149=59, ~3382=42, 6.4/1727=38, 3423/6.5=34...(8) HD3 PRO 58 - H TYR 352 far 12 100 13 - 4.1-9.5 HD3 PRO 58 - H TYR 52 far 0 100 0 - 5.4-10.1 HA GLU 113 - H TYR 352 far 0 87 0 - 5.5-14.5 HA GLU 54 - H TYR 352 far 0 92 0 - 5.8-13.6 HA3 GLY 94 - H TYR 52 far 0 63 0 - 5.8-9.5 HA GLU 54 - H TYR 52 far 0 92 0 - 6.3-8.3 HD2 PRO 97 - H TYR 352 far 0 100 0 - 6.5-14.5 HD3 PRO 98 - H TYR 52 far 0 85 0 - 7.2-9.7 HA ARG 48 - H TYR 52 far 0 87 0 - 8.5-10.8 HA ARG 48 - H TYR 352 far 0 87 0 - 9.6-19.1 HD3 PRO 112 - H TYR 52 far 0 97 0 - 9.9-18.4 Violated in 12 structures by 0.38 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 4.58 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.96: HB2 HIS 51 + H TYR 52 OK 96 96 100 100 3.5-4.6 4.3=100 HB2 HIS 51 - H TYR 352 far 2 96 3 - 4.0-17.1 Violated in 1 structures by 0.00 A. Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.97: QB TYR 52 + H TYR 52 OK 97 100 100 97 2.0-2.5 3.4=89, 2.1/149=43, 1713/1727=25, 5.2/151=23...(8) QB TYR 52 - H TYR 352 far 2 100 3 - 3.2-9.9 HB2 ASP 120 - H TYR 352 far 0 85 0 - 7.6-15.9 HB2 ASP 120 - H TYR 52 far 0 85 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 4.62 A increased from 3.69 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 95 + H TYR 52 OK 90 100 90 100 2.0-5.0 1727=100, 1718/151=78, 4166/2.9=76, 1713/791=73...(16) QB ALA 95 - H TYR 352 far 15 100 15 - 4.3-10.2 QG ARG 48 - H TYR 52 far 0 99 0 - 8.4-11.6 QG ARG 48 - H TYR 352 far 0 99 0 - 8.6-19.3 QG ARG 66 - H TYR 52 far 0 85 0 - 9.7-15.5 Violated in 2 structures by 0.03 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 96 + H TYR 52 far 14 97 15 - 4.9-8.9 HG LEU 96 + H TYR 352 far 0 97 0 - 6.0-13.0 HG2 GLN 91 + H TYR 52 far 0 71 0 - 6.6-11.1 HG2 GLN 91 + H TYR 352 far 0 71 0 - 9.4-15.7 Violated in 18 structures by 1.36 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 9 assignments used, quality = 0.00: HB3 GLU 60 - H TYR 52 far 16 90 18 - 3.5-10.9 HB3 GLU 60 - H TYR 352 poor 8 90 40 23 2.0-8.8 1.8/2253=23 HB3 PRO 97 - H TYR 52 far 5 93 5 - 4.8-7.5 QB GLU 54 - H TYR 52 far 0 100 0 - 6.4-8.8 QB GLU 54 - H TYR 352 far 0 100 0 - 6.5-14.5 HB2 GLU 113 - H TYR 352 far 0 100 0 - 7.6-17.1 HB3 PRO 97 - H TYR 352 far 0 93 0 - 9.0-17.4 QB GLU 99 - H TYR 52 far 0 71 0 - 9.2-11.7 HG LEU 93 - H TYR 52 far 0 73 0 - 9.8-14.2 Violated in 7 structures by 0.10 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 4 assignments used, quality = 0.00: HG3 PRO 58 + H TYR 352 far 9 76 13 - 2.5-10.4 HG3 GLU 113 + H TYR 352 far 2 99 3 - 5.4-16.2 HG3 PRO 58 + H TYR 52 far 0 76 0 - 6.1-9.9 HG3 GLU 113 + H TYR 52 far 0 99 0 - 9.7-18.1 Violated in 17 structures by 1.88 A. Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 5 assignments used, quality = 0.91: HA PHE 50 + H HIS 51 OK 91 100 100 91 2.1-2.5 2029=71, 3.0/781=26, 81/75=24, 2041/782=20...(8) HA GLN 64 - H HIS 51 far 0 73 0 - 5.6-11.5 HA PHE 50 - H HIS 351 far 0 100 0 - 5.8-19.3 HA GLN 64 - H HIS 351 far 0 73 0 - 7.0-15.8 HD2 PRO 112 - H HIS 351 far 0 97 0 - 8.9-19.0 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.50 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.42: QE PHE 50 + H GLU 53 OK 42 100 45 93 3.2-7.3 2071/2073=56, 2065/4.0=54, 2090/2093=52, 76/7.4=21 QE PHE 50 - H GLU 353 far 5 100 5 - 4.9-14.4 Violated in 13 structures by 0.33 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 10 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.4-2.9 3.0=100 HA ALA 117 - H GLU 353 far 12 97 13 - 2.8-16.1 HA2 GLY 57 - H GLU 53 far 11 76 15 - 1.9-6.6 HA THR 56 - H GLU 353 far 6 78 8 - 3.3-16.8 HA GLU 53 - H GLU 353 far 2 100 3 - 3.6-17.2 HA THR 56 - H GLU 53 far 0 78 0 - 4.2-6.9 HA2 GLY 57 - H GLU 353 far 0 76 0 - 4.6-12.1 HA GLU 60 - H GLU 53 far 0 99 0 - 4.7-10.5 HA GLU 60 - H GLU 353 far 0 99 0 - 5.9-11.5 HA ALA 117 - H GLU 53 far 0 97 0 - 8.6-15.3 Violated in 0 structures by 0.00 A. Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 1 out of 6 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.9 2073=100, 2084/2093=34, 3.7/150=30, 6.1/803=16...(7) HA TYR 52 - H GLU 353 far 0 100 0 - 3.6-14.6 HD2 PRO 58 - H GLU 53 far 0 96 0 - 4.1-7.5 HD2 PRO 58 - H GLU 353 far 0 96 0 - 4.2-11.9 HA GLU 114 - H GLU 353 far 0 90 0 - 5.7-19.5 HA ALA 63 - H GLU 53 far 0 100 0 - 9.8-14.1 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 2.3-4.0 4.0=100 QB TYR 52 - H GLU 353 poor 20 99 20 - 1.6-11.0 HB2 ASP 120 - H GLU 353 far 5 96 5 - 3.1-16.5 HB2 ASP 120 - H GLU 53 far 0 96 0 - 7.1-14.6 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 3 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.7-2.6 2093=100, 96/3.0=74, 2.5/803=69, 2.5/802=65...(14) QG GLU 53 - H GLU 353 far 7 100 8 - 3.1-16.3 HB3 GLN 64 - H GLU 53 far 0 90 0 - 7.9-11.9 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 2.9-3.9 4.0=100 HB2 GLU 53 - H GLU 353 far 0 100 0 - 4.8-19.1 QB ARG 123 - H GLU 353 far 0 100 0 - 6.7-13.4 QB ARG 123 - H GLU 53 far 0 100 0 - 7.8-14.0 HB VAL 104 - H GLU 353 far 0 99 0 - 8.1-20.1 HB2 LEU 65 - H GLU 53 far 0 68 0 - 8.8-13.9 HB3 GLN 101 - H GLU 53 far 0 78 0 - 9.2-13.0 HB2 ARG 103 - H GLU 353 far 0 76 0 - 9.6-20.8 HB2 PRO 109 - H GLU 353 far 0 87 0 - 9.7-21.8 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 8 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 2.6-3.4 4.0=87, 2.5/2093=73, 1.8/802=70, ~96=31...(11) HB3 GLU 53 - H GLU 353 far 7 97 8 - 3.8-18.3 HG2 ARG 123 - H GLU 353 far 0 81 0 - 5.2-14.8 HB ILE 100 - H GLU 353 far 0 93 0 - 7.6-15.7 HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.0-13.5 HG3 PRO 112 - H GLU 353 far 0 81 0 - 9.1-17.7 HB ILE 100 - H GLU 53 far 0 93 0 - 9.8-13.0 QB ARG 48 - H GLU 353 far 0 87 0 - 10.0-19.5 Violated in 0 structures by 0.00 A. Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 1 out of 4 assignments used, quality = 0.63: HB2 ASP 120 + H ASP 120 OK 63 68 98 95 2.1-3.1 1.8/1494=65, 1496=52, 4.3/597=30, 3957/806=22...(10) QB TYR 52 - H ASP 420 far 0 99 0 - 5.3-11.9 HB2 ASP 120 - H ASP 420 far 0 68 0 - 5.5-15.8 QB TYR 52 - H ASP 120 far 0 99 0 - 7.5-10.9 Violated in 0 structures by 0.00 A. Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 4.09 A increased from 3.27 A): 1 out of 11 assignments used, quality = 1.00: HB VAL 119 + H ASP 120 OK 100 100 100 100 2.3-4.2 4.3=87, 2.1/806=80, 2.1/807=75, 3967/599=65...(9) HG2 PRO 58 - H ASP 120 far 14 96 15 - 3.3-6.3 HG2 PRO 58 - H ASP 420 far 10 96 10 - 3.8-11.8 HB VAL 119 - H ASP 420 far 2 100 3 - 2.5-15.7 HG2 PRO 97 - H ASP 420 far 0 97 0 - 4.8-14.3 QG GLU 54 - H ASP 120 far 0 98 0 - 5.3-10.2 QG GLU 54 - H ASP 420 far 0 98 0 - 5.7-15.4 QB GLN 107 - H ASP 120 far 0 68 0 - 6.9-9.7 HG2 PRO 97 - H ASP 120 far 0 97 0 - 7.2-11.1 HG3 GLU 114 - H ASP 120 far 0 100 0 - 8.1-10.5 QB GLN 107 - H ASP 420 far 0 68 0 - 9.0-20.1 Violated in 2 structures by 0.01 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 1.5-3.3 3981=82, 2.1/807=64, 2.1/805=59, 3979/599=54...(12) QG2 VAL 119 - H ASP 420 far 3 100 3 - 2.4-12.3 Violated in 1 structures by 0.01 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 1 out of 2 assignments used, quality = 0.97: QG1 VAL 119 + H ASP 120 OK 97 100 98 100 1.6-4.1 3970=94, 2.1/806=76, 3969/599=70, 2.1/805=66...(13) QG1 VAL 119 - H ASP 420 far 2 100 3 - 4.1-13.7 Violated in 3 structures by 0.03 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.96: QB GLU 54 + H ALA 55 OK 96 100 100 96 2.2-3.8 4.0=79, 2115/2.9=43, ~2117=23, 5.8/810=21...(8) HB3 PRO 97 - H ALA 355 far 0 81 0 - 4.4-17.8 QB GLU 54 - H ALA 355 far 0 100 0 - 4.8-16.2 HB3 PRO 97 - H ALA 55 far 0 81 0 - 5.8-9.6 HB3 GLU 60 - H ALA 55 far 0 98 0 - 6.5-10.6 HB2 ARG 103 - H ALA 355 far 0 87 0 - 8.0-19.5 HB3 GLU 60 - H ALA 355 far 0 98 0 - 8.4-14.8 HB3 PRO 98 - H ALA 355 far 0 71 0 - 9.0-21.8 HB2 GLU 113 - H ALA 355 far 0 100 0 - 9.4-21.0 HB2 PRO 109 - H ALA 355 far 0 76 0 - 9.9-23.3 Violated in 1 structures by 0.01 A. Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 4.56 A increased from 3.65 A): 1 out of 12 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 3.8-4.6 4.4=100 HB VAL 119 - H ALA 355 far 10 98 10 - 3.9-14.8 QG GLU 54 - H ALA 355 far 9 92 10 - 4.3-14.5 HG2 PRO 58 - H ALA 355 far 2 87 3 - 3.1-13.4 HG2 PRO 58 - H ALA 55 far 0 87 0 - 5.3-10.4 HG2 PRO 97 - H ALA 355 far 0 100 0 - 6.0-15.8 HB VAL 119 - H ALA 55 far 0 98 0 - 6.9-12.8 HG2 PRO 97 - H ALA 55 far 0 100 0 - 6.9-9.7 QG GLU 125 - H ALA 355 far 0 71 0 - 7.8-18.2 HG3 GLU 114 - H ALA 355 far 0 98 0 - 8.8-23.0 QB GLN 107 - H ALA 355 far 0 83 0 - 9.0-21.2 QG GLU 125 - H ALA 55 far 0 71 0 - 9.9-18.8 Violated in 2 structures by 0.01 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.70: HB3 GLU 53 + H ALA 55 OK 70 73 98 98 2.2-4.5 ~1709=48, ~2077=46, 5.8/808=40, 3.0/3905=36...(10) HG2 ARG 123 - H ALA 355 far 7 99 8 - 4.7-12.2 HB3 GLU 53 - H ALA 355 far 0 73 0 - 5.0-19.4 HB ILE 100 - H ALA 355 far 0 100 0 - 5.0-14.3 HG2 ARG 123 - H ALA 55 far 0 99 0 - 6.8-12.5 HB3 ARG 124 - H ALA 55 far 0 90 0 - 7.5-19.2 HG2 ARG 103 - H ALA 355 far 0 87 0 - 7.9-18.9 HB ILE 100 - H ALA 55 far 0 100 0 - 8.5-12.9 HB3 ARG 124 - H ALA 355 far 0 90 0 - 9.8-17.8 Violated in 1 structures by 0.02 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 3 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.1-2.7 2.9=100 QB ALA 55 - H ALA 355 far 0 100 0 - 3.5-17.9 QB ALA 115 - H ALA 355 far 0 63 0 - 7.6-16.6 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 5.32 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.76: QG2 THR 56 + H ALA 55 OK 76 83 93 100 3.1-5.7 4.0/153=78, ~4150=58, 6.6=51, ~2106=47...(12) QG2 THR 56 - H ALA 355 far 2 83 3 - 5.4-15.1 Violated in 4 structures by 0.06 A. Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 1 out of 9 assignments used, quality = 0.95: HA GLU 54 + H THR 56 OK 95 100 95 100 3.4-4.9 2186=96, 3.6/153=75, 2117/3.6=62, 5.0/1707=59...(12) HD3 PRO 58 - H THR 356 far 12 81 15 - 3.5-11.9 HA GLU 54 - H THR 356 far 10 100 10 - 3.6-15.7 HD2 PRO 97 - H THR 356 far 9 87 10 - 4.1-14.1 HD3 PRO 58 - H THR 56 far 8 81 10 - 4.2-7.1 HD2 PRO 97 - H THR 56 far 0 87 0 - 5.6-9.0 HD3 PRO 98 - H THR 356 far 0 100 0 - 6.8-19.5 QA GLY 128 - H THR 56 far 0 100 0 - 9.1-26.7 HD3 PRO 98 - H THR 56 far 0 100 0 - 9.8-14.7 Violated in 1 structures by 0.00 A. Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.69 A increased from 4.17 A): 1 out of 3 assignments used, quality = 0.87: QG GLU 53 + H THR 56 OK 87 100 88 100 1.7-5.4 2077/817=75, 2.5/816=67, 2107/3.0=66, 2091=61...(11) QG GLU 53 - H THR 356 far 7 100 8 - 4.3-16.3 HB3 GLN 64 - H THR 56 far 0 90 0 - 9.7-14.3 Violated in 2 structures by 0.04 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 5.40 A increased from 4.32 A): 1 out of 10 assignments used, quality = 0.90: HB2 GLU 53 + H THR 56 OK 90 95 95 100 3.1-5.9 2096=92, 1.8/816=92, 2.5/814=86, 1709/1707=60...(9) QB ARG 123 - H THR 356 far 7 95 8 - 4.0-10.9 HB2 GLU 53 - H THR 356 far 7 95 8 - 4.3-18.8 HB3 GLU 60 - H THR 56 far 2 87 3 - 5.7-8.5 HB VAL 104 - H THR 356 far 0 81 0 - 5.9-18.6 QB ARG 123 - H THR 56 far 0 95 0 - 6.2-12.9 HB2 ARG 103 - H THR 356 far 0 98 0 - 6.4-18.6 HB3 GLU 60 - H THR 356 far 0 87 0 - 6.9-13.9 HB2 PRO 109 - H THR 356 far 0 100 0 - 8.0-21.6 HB3 PRO 98 - H THR 356 far 0 100 0 - 9.7-20.9 Violated in 1 structures by 0.02 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 6 assignments used, quality = 0.97: HB3 GLU 53 + H THR 56 OK 97 100 98 100 2.0-4.6 2094=83, 2.5/814=74, 1.8/815=66, 2081/818=52...(11) HB3 GLU 53 - H THR 356 far 7 100 8 - 4.3-18.7 HB ILE 100 - H THR 356 far 7 65 10 - 4.2-13.7 HB3 ARG 124 - H THR 56 far 0 97 0 - 8.6-19.8 HB ILE 100 - H THR 56 far 0 65 0 - 9.0-13.5 HB3 ARG 124 - H THR 356 far 0 97 0 - 9.5-17.9 Violated in 1 structures by 0.04 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 1.8-3.2 1707=99, 2.9/153=49, 2106/3.0=42, 2077/814=32...(10) QB ALA 55 - H THR 356 far 0 99 0 - 4.9-17.6 HB3 LEU 118 - H THR 356 far 0 68 0 - 5.6-19.4 QB ALA 102 - H THR 356 far 0 99 0 - 9.4-17.0 Violated in 1 structures by 0.00 A. Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.7-3.8 4.0=84, 704/3.0=67, 2.1/2119=60, ~110=36...(12) QG2 THR 56 - H THR 356 far 2 99 3 - 4.0-14.2 Violated in 2 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 = 0.88: HB THR 56 + H GLY 57 OK 67 97 70 98 1.8-4.6 2.1/827=60, 4.4=56, 110/3.6=54, 2119/4.6=32...(10) HA THR 56 + H GLY 57 OK 65 65 100 100 2.5-3.6 3.6=100 HA ALA 55 - H GLY 57 far 17 100 18 - 3.3-6.0 HA THR 56 - H GLY 357 far 5 65 8 - 1.9-16.9 HB THR 56 - H GLY 357 far 5 97 5 - 3.4-16.4 HA ALA 55 - H GLY 357 far 0 100 0 - 6.6-17.5 HA LEU 122 - H GLY 357 far 0 57 0 - 9.0-16.9 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 9 assignments used, quality = 0.97: HA2 GLY 57 + H GLY 57 OK 97 97 100 100 2.3-2.9 2.9=100 HA ALA 117 - H GLY 357 far 14 78 18 - 1.5-12.7 HA GLU 53 - H GLY 57 far 0 93 0 - 3.5-7.4 HA2 GLY 57 - H GLY 357 far 0 97 0 - 3.6-12.2 HA GLU 53 - H GLY 357 far 0 93 0 - 4.8-14.6 HA GLU 60 - H GLY 57 far 0 100 0 - 5.6-8.1 HA LEU 118 - H GLY 357 far 0 65 0 - 5.8-16.1 HA ALA 117 - H GLY 57 far 0 78 0 - 6.8-14.1 HA GLU 60 - H GLY 357 far 0 100 0 - 7.3-13.2 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 9 assignments used, quality = 0.33: HA GLU 54 + H GLY 57 OK 33 100 38 88 3.0-5.6 2185=41, 2186/4.6=30, 5.0/4151=24, 2183/400=24...(9) HD3 PRO 58 - H GLY 57 poor 19 93 20 - 1.2-4.9 HD3 PRO 58 - H GLY 357 far 12 93 13 - 3.0-10.1 HD2 PRO 97 - H GLY 357 far 7 97 8 - 2.4-12.3 HD2 PRO 97 - H GLY 57 far 2 97 3 - 4.0-9.8 HA GLU 54 - H GLY 357 far 0 100 0 - 4.4-14.0 HD3 PRO 98 - H GLY 357 far 0 99 0 - 5.4-17.7 QA GLY 128 - H GLY 57 far 0 98 0 - 9.7-26.4 HD3 PRO 98 - H GLY 57 far 0 99 0 - 9.9-15.5 Violated in 18 structures by 1.01 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 0 out of 12 assignments used, quality = 0.00: HB3 GLU 60 + H GLY 57 far 12 100 13 - 3.5-6.8 HB2 GLU 53 + H GLY 57 far 9 68 13 - 3.5-7.8 QB GLU 54 + H GLY 57 far 4 87 5 - 4.5-6.9 QB GLU 54 + H GLY 357 far 2 87 3 - 4.3-14.4 QB ARG 123 + H GLY 57 far 0 68 0 - 5.0-13.1 HB3 GLU 60 + H GLY 357 far 0 100 0 - 5.9-13.2 QB ARG 123 + H GLY 357 far 0 68 0 - 6.1-12.1 HB2 GLU 113 + H GLY 357 far 0 89 0 - 6.3-17.4 HB2 GLU 53 + H GLY 357 far 0 68 0 - 6.6-16.9 HB2 ARG 103 + H GLY 357 far 0 100 0 - 7.3-16.7 HB3 PRO 98 + H GLY 357 far 0 97 0 - 7.6-19.4 HB2 PRO 109 + H GLY 357 far 0 98 0 - 9.4-19.1 Violated in 14 structures by 0.48 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 1 out of 7 assignments used, quality = 0.23: QG GLU 53 + H GLY 57 OK 23 98 25 96 1.7-7.0 2107/3.6=47, 2078/827=42, 2077/4151=35, 814/4.6=32...(9) HB2 GLU 60 - H GLY 57 far 11 87 13 - 3.0-7.1 QG GLU 53 - H GLY 357 far 0 98 0 - 5.3-14.5 HB2 LEU 118 - H GLY 357 far 0 76 0 - 5.9-16.3 HB2 GLU 60 - H GLY 357 far 0 87 0 - 6.2-13.9 QB GLU 114 - H GLY 357 far 0 57 0 - 7.3-16.5 HB3 GLN 64 - H GLY 57 far 0 100 0 - 9.1-13.3 Violated in 19 structures by 1.52 A. Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 5.50 A increased from 4.75 A): 1 out of 7 assignments used, quality = 0.83: HG3 GLU 60 + H GLY 57 OK 83 99 85 99 3.8-6.4 2229/827=82, 2108/3.6=62, 2105/4.4=57, 2239/398=54 HG2 GLN 101 - H GLY 357 far 2 95 3 - 5.6-13.4 QG GLU 99 - H GLY 357 far 0 76 0 - 6.0-13.0 HG3 GLU 60 - H GLY 357 far 0 99 0 - 6.4-14.7 QG GLU 99 - H GLY 57 far 0 76 0 - 6.9-12.3 HG2 GLN 101 - H GLY 57 far 0 95 0 - 7.1-13.7 HG2 GLU 114 - H GLY 357 far 0 60 0 - 9.3-19.8 Violated in 7 structures by 0.20 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 58 + H GLY 357 poor 14 71 20 - 2.7-9.1 HB VAL 119 + H GLY 357 far 11 90 13 - 3.6-11.6 HG2 PRO 58 + H GLY 57 far 7 71 10 - 3.6-6.8 QG GLU 54 + H GLY 357 far 6 78 8 - 4.1-12.7 QG GLU 54 + H GLY 57 far 4 78 5 - 4.6-7.1 HG2 PRO 97 + H GLY 357 far 2 100 3 - 5.0-13.4 HG2 PRO 97 + H GLY 57 far 0 100 0 - 5.7-12.1 HB VAL 119 + H GLY 57 far 0 90 0 - 5.8-11.5 QG GLU 125 + H GLY 357 far 0 87 0 - 8.0-18.6 HG3 GLU 114 + H GLY 357 far 0 90 0 - 8.1-18.7 QB GLN 107 + H GLY 357 far 0 95 0 - 8.4-17.8 HB2 GLN 64 + H GLY 57 far 0 100 0 - 9.5-12.8 Violated in 8 structures by 0.28 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + H GLY 57 far 2 99 3 - 3.8-5.6 QB ALA 55 + H GLY 357 far 0 99 0 - 4.9-16.0 HB3 LEU 118 + H GLY 357 far 0 68 0 - 7.1-17.5 QB ALA 102 + H GLY 357 far 0 99 0 - 9.4-15.5 Violated in 20 structures by 0.81 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + H GLY 57 OK 97 99 98 100 0.9-4.0 4.1=90, 704/3.6=61, 818/4.6=40, 2.1/819=39...(14) QG2 THR 56 - H GLY 357 far 7 99 8 - 3.0-12.7 HB3 LEU 62 - H GLY 57 far 0 71 0 - 9.0-13.4 HB3 LEU 62 - H GLY 357 far 0 71 0 - 9.8-15.1 Violated in 2 structures by 0.04 A. Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.75 A increased from 3.53 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 2.2-3.9 3.5=100 HG2 GLN 59 - HE22 GLN 359 far 4 85 5 - 3.1-10.6 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.2-11.3 HG3 GLN 64 - HE22 GLN 59 far 0 100 0 - 7.3-13.2 HG2 GLU 113 - HE22 GLN 359 far 0 87 0 - 7.4-14.7 HG3 GLN 64 - HE22 GLN 359 far 0 100 0 - 8.1-13.8 QB GLU 90 - HE22 GLN 359 far 0 96 0 - 8.8-15.1 Violated in 2 structures by 0.02 A. Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 4.24 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.2-4.1 3.5=100 HG2 GLN 59 - HE21 GLN 359 far 15 85 18 - 4.0-10.7 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.0-11.7 HG2 GLU 113 - HE21 GLN 359 far 0 87 0 - 7.4-14.1 HG3 GLN 64 - HE21 GLN 359 far 0 100 0 - 7.5-15.0 QB GLU 90 - HE21 GLN 359 far 0 96 0 - 8.6-15.6 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 8.7-14.4 Violated in 0 structures by 0.00 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 10 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.5-2.9 3.0=100 HA THR 56 - H GLU 60 far 0 78 0 - 3.6-8.0 HA2 GLY 57 - H GLU 60 far 0 76 0 - 3.8-5.6 HA2 GLY 57 - H GLU 360 far 0 76 0 - 5.0-9.6 HA GLU 60 - H GLU 360 far 0 99 0 - 5.1-8.0 HA ALA 117 - H GLU 60 far 0 97 0 - 5.8-11.2 HA ALA 117 - H GLU 360 far 0 97 0 - 6.2-10.0 HA GLU 53 - H GLU 60 far 0 100 0 - 6.4-10.8 HA THR 56 - H GLU 360 far 0 78 0 - 6.4-12.9 HA GLU 53 - H GLU 360 far 0 100 0 - 7.3-11.4 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 10 assignments used, quality = 0.26: HA2 GLY 57 + H GLN 59 OK 26 89 30 97 3.6-5.4 1.8/170=64, 3.7/834=48, 2147/832=46, 5.6/836=33...(9) HA ALA 117 - H GLN 59 far 11 90 13 - 3.8-9.4 HA2 GLY 57 - H GLN 359 far 11 89 13 - 3.8-9.7 HA THR 56 - H GLN 59 far 3 63 5 - 3.8-9.7 HA GLU 60 - H GLN 59 far 2 100 3 - 4.4-5.7 HA GLU 60 - H GLN 359 far 0 100 0 - 4.7-8.1 HA THR 56 - H GLN 359 far 0 63 0 - 5.9-12.0 HA ALA 117 - H GLN 359 far 0 90 0 - 6.1-11.5 HA GLU 53 - H GLN 359 far 0 99 0 - 6.1-12.5 HA GLU 53 - H GLN 59 far 0 99 0 - 6.8-10.6 Violated in 19 structures by 1.18 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.49 A increased from 3.78 A): 1 out of 9 assignments used, quality = 0.90: HD2 PRO 58 + H GLN 59 OK 90 100 90 100 2.7-4.4 2.3/836=89, 1.8/834=82, 2181=72, 2147/831=61...(13) HD2 PRO 58 - H GLN 359 poor 20 100 20 - 3.7-7.8 HA TYR 52 - H GLN 359 far 15 100 15 - 3.7-9.2 HA TYR 52 - H GLN 59 far 7 100 8 - 3.7-9.2 HA ALA 63 - H GLN 59 far 0 100 0 - 7.2-10.0 HA ALA 63 - H GLN 359 far 0 100 0 - 7.7-11.7 HA GLU 114 - H GLN 59 far 0 98 0 - 7.8-12.5 HA GLU 114 - H GLN 359 far 0 98 0 - 8.5-14.3 HA GLN 64 - H GLN 359 far 0 73 0 - 9.3-15.0 Violated in 5 structures by 0.13 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 2 out of 12 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.4-2.9 2.9=100 HA GLN 59 + H GLN 359 OK 20 100 25 82 1.3-7.6 2215/161=15, 2197/4135=15, 2209=14, 2289/4218=12...(27) HA PRO 112 - H GLN 59 far 0 83 0 - 6.4-10.4 HA PRO 112 - H GLN 359 far 0 83 0 - 6.7-10.5 HA ALA 115 - H GLN 59 far 0 76 0 - 7.3-11.5 HA GLN 91 - H GLN 359 far 0 97 0 - 7.3-13.2 QA GLY 121 - H GLN 59 far 0 89 0 - 7.4-11.4 HA LEU 89 - H GLN 359 far 0 73 0 - 7.5-12.5 HA ALA 115 - H GLN 359 far 0 76 0 - 8.0-12.2 QA GLY 121 - H GLN 359 far 0 89 0 - 8.8-14.6 HA GLN 105 - H GLN 359 far 0 93 0 - 9.6-17.1 HA LEU 89 - H GLN 59 far 0 73 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.32 A increased from 4.06 A): 1 out of 15 assignments used, quality = 0.87: HD3 PRO 58 + H GLN 59 OK 87 100 88 100 2.7-4.8 2.3/836=85, 1.8/832=73, 3.7/831=57, 2.3/2166=52...(18) HD3 PRO 58 - H GLN 359 far 15 100 15 - 3.4-7.0 HA3 GLY 94 - H GLN 359 far 8 63 13 - 2.6-11.8 HD2 PRO 97 - H GLN 359 far 5 100 5 - 3.1-9.8 HA GLU 54 - H GLN 359 far 2 92 3 - 4.3-13.1 HA GLU 113 - H GLN 59 far 2 87 3 - 4.5-9.4 HA GLU 113 - H GLN 359 far 0 87 0 - 5.8-11.6 HD2 PRO 97 - H GLN 59 far 0 100 0 - 6.7-11.9 HA GLU 54 - H GLN 59 far 0 92 0 - 6.7-9.1 HD3 PRO 98 - H GLN 359 far 0 85 0 - 7.2-14.6 HA3 GLY 94 - H GLN 59 far 0 63 0 - 8.5-13.5 HA VAL 104 - H GLN 59 far 0 85 0 - 9.0-14.2 HA ARG 48 - H GLN 359 far 0 87 0 - 9.1-14.5 HD3 PRO 112 - H GLN 59 far 0 97 0 - 9.3-13.3 HA VAL 104 - H GLN 359 far 0 85 0 - 9.5-15.1 Violated in 5 structures by 0.12 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 1 out of 7 assignments used, quality = 0.40: HG2 GLN 59 + H GLN 59 OK 40 87 48 97 1.7-4.7 2.5/837=70, 3.5/165=35, 4.9=34, 1.8/2219=33...(12) HG2 GLN 59 - H GLN 359 far 15 87 18 - 2.9-9.4 HG2 GLU 113 - H GLN 59 far 0 85 0 - 4.6-10.4 HG3 GLN 64 - H GLN 359 far 0 100 0 - 6.2-13.1 HG2 GLU 113 - H GLN 359 far 0 85 0 - 6.6-12.9 HG3 GLN 64 - H GLN 59 far 0 100 0 - 7.2-13.1 QB GLU 90 - H GLN 359 far 0 95 0 - 8.4-14.4 Violated in 18 structures by 0.71 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.61 A increased from 3.40 A): 1 out of 4 assignments used, quality = 0.49: HG2 PRO 58 + H GLN 59 OK 49 60 85 96 1.7-4.6 2.3/834=50, 2.3/832=46, 1.8/2166=40, 5.0=37...(10) HG2 PRO 58 - H GLN 359 poor 14 60 23 - 1.8-6.2 HG3 GLU 113 - H GLN 59 far 0 99 0 - 4.4-10.1 HG3 GLU 113 - H GLN 359 far 0 99 0 - 6.6-13.3 Violated in 5 structures by 0.15 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 19 assignments used, quality = 0.92: QB GLN 59 + H GLN 59 OK 92 95 100 97 2.1-3.0 3.2=76, 2.5/835=45, 3.9/165=22, 2.5/2219=20...(16) QB GLN 59 - H GLN 359 far 14 95 15 - 2.2-7.9 HB2 GLU 60 - H GLN 59 far 0 100 0 - 3.8-6.5 HB2 GLU 60 - H GLN 359 far 0 100 0 - 4.6-9.3 HG3 PRO 97 - H GLN 359 far 0 76 0 - 5.3-11.8 HB2 PRO 112 - H GLN 59 far 0 71 0 - 5.7-9.7 HB2 PRO 112 - H GLN 359 far 0 71 0 - 6.9-10.8 HB3 GLN 64 - H GLN 359 far 0 87 0 - 7.4-15.3 HB2 LEU 118 - H GLN 59 far 0 100 0 - 7.6-13.2 HG3 PRO 97 - H GLN 59 far 0 76 0 - 7.9-13.7 HB2 LEU 118 - H GLN 359 far 0 100 0 - 8.0-15.0 QB GLN 105 - H GLN 359 far 0 63 0 - 8.1-16.2 HG2 PRO 109 - H GLN 359 far 0 89 0 - 8.8-14.6 QB GLU 114 - H GLN 59 far 0 98 0 - 8.9-12.7 QB GLU 114 - H GLN 359 far 0 98 0 - 9.0-13.9 HG3 PRO 98 - H GLN 359 far 0 81 0 - 9.3-16.9 HB3 GLN 64 - H GLN 59 far 0 87 0 - 9.7-13.1 QG GLU 90 - H GLN 359 far 0 89 0 - 9.8-15.2 HG2 PRO 109 - H GLN 59 far 0 89 0 - 9.8-14.8 Violated in 3 structures by 0.02 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 0 out of 8 assignments used, quality = 0.00: HB2 LEU 62 + H GLN 359 far 10 100 10 - 3.1-9.2 HB2 LEU 62 + H GLN 59 far 0 100 0 - 5.4-7.4 HG3 ARG 123 + H GLN 59 far 0 100 0 - 7.0-14.5 HG LEU 89 + H GLN 359 far 0 78 0 - 8.1-15.0 HG3 PRO 109 + H GLN 359 far 0 100 0 - 8.7-13.8 HG3 ARG 123 + H GLN 359 far 0 100 0 - 9.0-14.0 QB ARG 48 + H GLN 359 far 0 60 0 - 9.6-15.2 HG3 PRO 109 + H GLN 59 far 0 100 0 - 9.9-14.1 Violated in 19 structures by 1.19 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: HG LEU 62 + H GLN 59 far 12 99 13 - 4.3-7.7 HG LEU 62 + H GLN 359 far 2 99 3 - 5.1-10.0 QB ALA 115 + H GLN 59 far 0 99 0 - 5.3-8.9 QB ALA 115 + H GLN 359 far 0 99 0 - 5.6-8.8 Violated in 15 structures by 0.48 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 2 out of 2 assignments used, quality = 0.95: QB ALA 116 + H GLN 59 OK 91 99 93 99 1.3-5.0 1621/836=61, 2132/3.9=39, 4137/837=37, 1620/3.9=31...(18) QB ALA 116 + H GLN 359 OK 47 99 48 100 1.6-6.3 4135=99, 850/165=23, 1619/4308=23, 4137/3.2=22...(25) Violated in 1 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 2 out of 4 assignments used, quality = 0.84: QG2 VAL 119 + H GLN 59 OK 75 99 78 98 3.7-6.6 2131/3.9=64, 2140/3.9=52, 1758/834=44, 2145/832=37...(13) QG2 VAL 119 + H GLN 359 OK 34 99 40 87 4.1-7.7 2156/5.6=26, 8.6/4135=26, 2131/2172=18, 2140/2176=17...(13) HG LEU 65 - H GLN 359 far 0 100 0 - 7.0-11.7 HG LEU 65 - H GLN 59 far 0 100 0 - 8.2-11.1 Violated in 5 structures by 0.17 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.93: QD1 LEU 62 + H GLN 59 OK 83 98 85 100 2.4-5.3 2196/2.9=55, ~2198=54, 1619/840=52, 4308=39...(25) QD1 LEU 62 + H GLN 359 OK 59 98 60 100 3.1-7.2 2.1/4218=97, 1619/4135=87, ~4214=73, 4.4/161=66...(26) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.97 A increased from 4.41 A): 1 out of 11 assignments used, quality = 0.59: HD3 PRO 58 + HE21 GLN 59 OK 59 65 90 100 2.0-5.4 866/1.7=74, 1.8/846=48, 5.6/165=46, 3.7/845=32...(18) HA3 GLY 94 - HE21 GLN 359 far 17 100 18 - 3.2-10.9 HD3 PRO 58 - HE21 GLN 359 poor 15 65 23 - 3.8-9.9 HA GLU 113 - HE21 GLN 59 far 7 97 8 - 4.8-11.3 HA GLU 113 - HE21 GLN 359 far 0 97 0 - 6.1-12.9 HA LEU 62 - HE21 GLN 359 far 0 99 0 - 6.1-11.6 HA VAL 104 - HE21 GLN 359 far 0 98 0 - 7.2-14.0 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 8.0-11.8 HA VAL 104 - HE21 GLN 59 far 0 98 0 - 8.8-17.6 HD3 PRO 112 - HE21 GLN 359 far 0 87 0 - 9.1-13.1 HA3 GLY 94 - HE21 GLN 59 far 0 100 0 - 9.4-18.0 Violated in 6 structures by 0.19 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 2 out of 10 assignments used, quality = 0.63: HA GLN 59 + HE21 GLN 59 OK 50 97 53 98 3.2-5.9 2.9/165=63, 5.5=48, 867/1.7=35, ~167=34...(13) HA ALA 116 + HE21 GLN 359 OK 26 81 38 87 1.1-7.9 2.1/850=45, ~856=33, ~2205=19, ~2206=16...(9) HA ALA 116 - HE21 GLN 59 poor 16 81 25 77 1.9-9.7 2.1/850=40, ~856=25, ~1656=12, 3892/1.7=10...(10) HA GLN 59 - HE21 GLN 359 far 12 97 13 - 4.2-8.7 HA ALA 115 - HE21 GLN 359 far 0 98 0 - 4.7-12.0 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 6.4-14.3 HA GLN 105 - HE21 GLN 359 far 0 63 0 - 7.1-16.0 HA GLN 91 - HE21 GLN 359 far 0 73 0 - 7.5-14.3 HA LEU 89 - HE21 GLN 359 far 0 97 0 - 8.5-12.8 QA GLY 106 - HE21 GLN 359 far 0 99 0 - 10.0-17.3 Violated in 7 structures by 0.20 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.50 A increased from 5.01 A): 2 out of 10 assignments used, quality = 0.84: HA2 GLY 57 + HE21 GLN 59 OK 77 97 80 100 2.2-5.2 831/165=74, 3.7/843=70, ~399=64, 3.7/846=45...(9) HA GLU 60 + HE21 GLN 59 OK 29 100 33 91 3.8-7.6 6.4/165=47, 868/1.7=46, 5.4/844=32, 8.5=27...(8) HA ALA 117 - HE21 GLN 59 poor 17 78 43 52 3.3-11.5 2075/850=35, 868/1.7=17, 5.4/844=10 HA2 GLY 57 - HE21 GLN 359 far 14 97 15 - 3.0-10.4 HA GLU 53 - HE21 GLN 359 far 9 93 10 - 3.3-14.2 HA ALA 117 - HE21 GLN 359 far 6 78 8 - 5.7-11.7 HA GLU 60 - HE21 GLN 359 far 0 100 0 - 5.9-11.4 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 7.0-15.3 HA LEU 118 - HE21 GLN 359 far 0 65 0 - 7.0-14.7 HA GLU 53 - HE21 GLN 59 far 0 93 0 - 7.0-12.7 Violated in 7 structures by 0.42 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.50 A increased from 5.07 A): 2 out of 8 assignments used, quality = 0.88: HD2 PRO 58 + HE21 GLN 59 OK 82 100 83 100 1.1-6.7 1.8/843=92, ~866=77, 832/165=70, ~2162=56...(14) HD2 PRO 58 + HE21 GLN 359 OK 33 100 40 82 3.7-9.8 ~4254=32, ~2174=23, 3.0/848=19, ~854=14...(12) HA TYR 52 - HE21 GLN 359 far 15 100 15 - 1.6-11.0 HA TYR 52 - HE21 GLN 59 far 15 100 15 - 3.6-11.4 HA GLU 114 - HE21 GLN 59 far 0 98 0 - 6.6-14.6 HA GLU 114 - HE21 GLN 359 far 0 98 0 - 7.4-14.8 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 8.3-12.1 HA ALA 63 - HE21 GLN 359 far 0 100 0 - 9.7-13.7 Violated in 3 structures by 0.10 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 59 poor 17 83 20 - 3.7-10.0 QB TYR 52 - HE21 GLN 359 poor 8 83 43 24 1.8-9.0 1713/4163=8, 2060/3350=6, 2061/3428=4, 2060/3350=4 Violated in 12 structures by 1.79 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.15 A increased from 3.91 A): 3 out of 15 assignments used, quality = 0.90: QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 1.9-4.2 3.9=100 HB3 PRO 58 + HE21 GLN 59 OK 61 99 63 99 2.0-7.7 3.9/165=48, 3.0/843=47, 4254/1.7=41, ~866=36...(16) HB3 PRO 58 + HE21 GLN 359 OK 33 99 43 78 2.2-7.0 4254/1.7=37, 4257/1658=18, 2138/850=17, 2176/163=13...(11) HG3 GLN 101 - HE21 GLN 359 far 9 60 15 - 2.5-11.9 QB GLN 59 - HE21 GLN 359 far 8 63 13 - 3.9-9.4 HB2 GLN 101 - HE21 GLN 359 far 7 71 10 - 3.2-11.0 HG3 PRO 97 - HE21 GLN 359 far 0 87 0 - 5.3-9.7 QB GLN 105 - HE21 GLN 359 far 0 95 0 - 5.8-14.9 HG3 PRO 97 - HE21 GLN 59 far 0 87 0 - 6.5-16.7 HB2 GLN 101 - HE21 GLN 59 far 0 71 0 - 6.6-15.6 HB2 PRO 112 - HE21 GLN 359 far 0 90 0 - 6.7-10.6 HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.1-12.1 HG2 PRO 109 - HE21 GLN 359 far 0 73 0 - 7.4-14.2 HG3 GLN 101 - HE21 GLN 59 far 0 60 0 - 7.5-17.9 HG3 PRO 98 - HE21 GLN 359 far 0 83 0 - 8.3-15.4 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.24: HB2 LEU 96 + HE21 GLN 359 OK 24 98 28 89 1.8-7.8 1.8/851=55, 3364=17, 3363/1.7=14, 3.1/3355=13...(14) QB ALA 117 - HE21 GLN 59 far 7 95 8 - 4.5-11.2 HB2 LEU 96 - HE21 GLN 59 far 0 98 0 - 5.5-14.3 QB ALA 117 - HE21 GLN 359 far 0 95 0 - 5.9-11.2 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 5.9-9.3 QB ALA 63 - HE21 GLN 359 far 0 93 0 - 7.1-11.1 Violated in 18 structures by 4.99 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 2 out of 5 assignments used, quality = 0.64: QB ALA 116 + HE21 GLN 359 OK 43 99 48 91 1.9-7.0 856/1.7=40, 4135/163=35, 1658=24, 2205/3.5=23...(12) QB ALA 116 + HE21 GLN 59 OK 38 99 43 91 1.5-7.1 856/1.7=31, 1658=26, 2206/3.5=23, 4137/3.9=23...(15) QG2 THR 56 - HE21 GLN 59 far 6 63 10 - 2.9-7.4 QG2 THR 56 - HE21 GLN 359 far 3 63 5 - 3.1-9.1 HG3 GLN 91 - HE21 GLN 359 far 0 73 0 - 6.3-12.8 Violated in 7 structures by 0.29 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 1 out of 10 assignments used, quality = 0.43: HB3 LEU 96 + HE21 GLN 359 OK 43 87 50 98 1.7-6.5 1.8/849=91, 3.1/3355=16, ~3360=16, 3.0/3361=16...(13) QD1 ILE 100 - HE21 GLN 59 far 14 78 18 - 3.8-10.3 QD1 ILE 100 - HE21 GLN 359 poor 8 78 43 23 2.3-7.1 3412/3428=11, 3472/3350=9, 3487/1.7=4 QG2 ILE 100 - HE21 GLN 359 far 2 100 3 - 4.8-9.0 HB3 LEU 96 - HE21 GLN 59 far 2 87 3 - 5.2-13.0 QG2 ILE 100 - HE21 GLN 59 far 0 100 0 - 5.9-12.7 QG1 VAL 88 - HE21 GLN 359 far 0 100 0 - 5.9-11.1 QD2 LEU 118 - HE21 GLN 359 far 0 95 0 - 6.2-12.1 QD2 LEU 118 - HE21 GLN 59 far 0 95 0 - 6.9-13.2 QG1 VAL 88 - HE21 GLN 59 far 0 100 0 - 8.2-11.3 Violated in 14 structures by 3.51 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 62 - HE21 GLN 359 poor 20 90 23 96 3.7-6.9 ~2267=43, 857/1.7=41, 1619/850=38, 2207/3.5=34...(10) QD1 LEU 62 - HE21 GLN 59 poor 18 90 23 91 3.6-7.1 1619/850=34, 857/1.7=33, 2207/3.5=30, 2208/3.5=28...(8) Violated in 12 structures by 0.39 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + HE21 GLN 359 far 17 99 18 - 3.5-7.9 QD2 LEU 62 + HE21 GLN 59 far 5 99 5 - 4.8-9.3 Violated in 16 structures by 0.55 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 3 out of 17 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 1.5-3.9 3.9=100 HB3 PRO 58 + HE22 GLN 59 OK 42 81 53 99 1.9-7.2 3.0/866=58, 3.9/167=41, 4254=41, ~843=39...(18) HB3 PRO 58 + HE22 GLN 359 OK 40 81 58 86 2.2-6.4 4254=38, 1620/856=17, 848/1.7=15, 1.8/4260=14...(17) QB GLN 59 - HE22 GLN 359 poor 19 93 20 - 3.3-9.1 HB2 GLU 60 - HE22 GLN 59 poor 16 57 40 72 1.6-6.8 3.0/868=40, 5.7/867=22, 7.0/167=19, 2250/6.6=16...(6) HB2 GLU 60 - HE22 GLN 359 far 0 57 0 - 4.9-11.0 HG3 PRO 97 - HE22 GLN 359 far 0 100 0 - 5.1-10.0 HB2 PRO 112 - HE22 GLN 359 far 0 100 0 - 5.7-11.4 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 6.0-11.5 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 6.3-15.5 HB2 LEU 118 - HE22 GLN 359 far 0 71 0 - 6.6-15.0 QB GLN 105 - HE22 GLN 359 far 0 100 0 - 7.2-15.5 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.9-14.2 HG3 PRO 97 - HE22 GLN 59 far 0 100 0 - 8.0-15.4 QB GLU 114 - HE22 GLN 359 far 0 87 0 - 8.3-14.5 HG2 PRO 109 - HE22 GLN 359 far 0 97 0 - 8.5-15.1 HG3 PRO 98 - HE22 GLN 359 far 0 99 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 117 + HE22 GLN 59 far 5 63 8 - 4.1-10.5 QB ALA 117 + HE22 GLN 359 far 0 63 0 - 5.7-11.0 HB3 LEU 118 + HE22 GLN 59 far 0 63 0 - 7.6-15.2 HB3 LEU 118 + HE22 GLN 359 far 0 63 0 - 8.0-15.3 Violated in 20 structures by 2.11 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.67: QB ALA 116 + HE22 GLN 359 OK 48 99 53 93 1.6-7.0 850/1.7=41, 2205/3.5=24, 1656=23, 4135/164=23...(18) QB ALA 116 + HE22 GLN 59 OK 37 99 40 93 1.7-6.5 850/1.7=37, 2206/3.5=24, 4137/3.9=24, 2205/3.5=22...(17) QG2 THR 56 - HE22 GLN 59 poor 16 63 25 - 1.9-7.9 QG2 THR 56 - HE22 GLN 359 far 8 63 13 - 3.7-8.6 HG3 GLN 91 - HE22 GLN 359 far 0 73 0 - 5.8-11.7 HG3 GLN 91 - HE22 GLN 59 far 0 73 0 - 9.4-13.9 Violated in 5 structures by 0.28 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.58: QD1 LEU 62 + HE22 GLN 359 OK 38 100 40 96 3.2-7.5 ~2267=40, 1619/856=39, 852/1.7=34, 2207/3.5=25...(14) QD1 LEU 62 + HE22 GLN 59 OK 31 100 35 90 3.1-6.1 852/1.7=33, 1619/856=30, 2196/5.5=27, 2207/3.5=22...(11) Violated in 8 structures by 0.18 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 2 out of 10 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 2.7-3.6 3.6=100 HA GLN 59 + H GLU 360 OK 21 97 33 67 0.8-6.1 2210=16, 2215/175=12, 2.5/2212=12, 4.9/860=9...(13) HA PHE 92 - H GLU 360 far 7 68 10 - 3.2-7.6 HA PRO 112 - H GLU 360 far 0 95 0 - 4.9-10.3 HA PHE 92 - H GLU 60 far 0 68 0 - 6.4-9.3 HA GLN 91 - H GLU 360 far 0 100 0 - 7.5-12.4 HA PRO 112 - H GLU 60 far 0 95 0 - 7.9-10.8 QA GLY 121 - H GLU 60 far 0 97 0 - 8.8-13.5 HB3 SER 111 - H GLU 360 far 0 65 0 - 9.2-15.1 QA GLY 121 - H GLU 360 far 0 97 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 5.50 A increased from 4.98 A): 2 out of 14 assignments used, quality = 0.87: HD3 PRO 58 + H GLU 60 OK 84 99 88 97 3.8-6.1 834/4.7=66, 4.8/398=52, 7.4/865=34, 7.1/2212=33...(7) HD3 PRO 58 + H GLU 360 OK 22 99 33 68 4.5-8.2 3.0/860=24, 2153/6.6=16, 2134/6.6=14, 2164/4.6=13...(10) HA GLU 113 - H GLU 360 lone 2 71 30 12 4.1-10.3 1603/5.3=11 HD2 PRO 97 - H GLU 360 far 0 100 0 - 5.8-9.7 HA GLU 113 - H GLU 60 far 0 71 0 - 6.4-9.9 HA GLU 54 - H GLU 360 far 0 99 0 - 6.7-11.9 HA GLU 54 - H GLU 60 far 0 99 0 - 7.6-9.7 HD3 PRO 112 - H GLU 360 far 0 89 0 - 8.0-13.0 HD2 PRO 97 - H GLU 60 far 0 100 0 - 8.2-11.4 HA ARG 48 - H GLU 360 far 0 97 0 - 9.0-13.8 HA ARG 66 - H GLU 360 far 0 76 0 - 9.5-14.2 HA ARG 48 - H GLU 60 far 0 97 0 - 9.7-14.5 HD3 PRO 98 - H GLU 360 far 0 96 0 - 9.8-15.0 HA VAL 104 - H GLU 360 far 0 68 0 - 9.8-15.3 Violated in 2 structures by 0.03 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 1 out of 9 assignments used, quality = 0.34: HG2 GLU 60 + H GLU 60 OK 34 73 48 98 2.1-4.5 3.0/862=54, 3.0/2250=46, 1.8/2239=44, 2245=35...(13) HG3 GLU 60 - H GLU 60 poor 19 63 30 - 2.9-4.4 HB2 PRO 58 - H GLU 360 poor 11 97 40 29 1.3-5.2 2172/4.6=8, 3.0/859=5, 4.9/858=5, 5.4/2212=4...(7) HB2 PRO 58 - H GLU 60 far 0 97 0 - 3.9-6.0 HG3 GLU 60 - H GLU 360 far 0 63 0 - 5.4-10.0 HG2 GLU 60 - H GLU 360 far 0 73 0 - 5.9-9.8 HG2 GLN 101 - H GLU 360 far 0 99 0 - 6.6-11.7 HG2 GLU 114 - H GLU 360 far 0 99 0 - 9.2-15.3 HG2 GLN 101 - H GLU 60 far 0 99 0 - 9.7-12.9 Violated in 16 structures by 0.54 A. Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 3.68 A increased from 2.94 A): 3 out of 14 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 98 98 100 100 2.1-3.6 2250=87, 1.8/862=78, 4.1/172=47, 3.0/860=44...(11) QB GLN 59 + H GLU 60 OK 89 99 93 97 1.3-3.9 4.0=76, 837/4.7=40, 6.0/862=22, 6.0/2250=19...(13) QB GLN 59 + H GLU 360 OK 21 99 30 70 2.4-6.9 881/175=37, 2212=15, 2213/174=11, 2.5/858=10...(10) HB2 PRO 112 - H GLU 360 far 0 85 0 - 4.4-9.5 HB2 GLU 60 - H GLU 360 far 0 98 0 - 4.4-9.9 HB2 PRO 112 - H GLU 60 far 0 85 0 - 6.3-9.6 HB3 GLN 64 - H GLU 60 far 0 73 0 - 7.3-10.7 QB GLU 114 - H GLU 360 far 0 100 0 - 7.3-12.4 HG3 PRO 97 - H GLU 360 far 0 89 0 - 7.8-11.6 HB3 GLN 64 - H GLU 360 far 0 73 0 - 8.1-14.1 HB2 LEU 118 - H GLU 360 far 0 100 0 - 8.6-13.4 HG2 PRO 109 - H GLU 360 far 0 97 0 - 9.6-14.3 HB2 LEU 118 - H GLU 60 far 0 100 0 - 9.6-15.5 HG3 PRO 97 - H GLU 60 far 0 89 0 - 9.8-13.4 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 14 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 100 2.2-3.6 2251=94, 1.8/2250=62, 4.1/172=43, 3.0/860=40...(13) HB3 GLU 60 - H GLU 360 far 2 97 3 - 3.4-9.0 HB2 GLU 53 - H GLU 60 far 0 83 0 - 6.7-11.4 HB2 GLU 113 - H GLU 360 far 0 76 0 - 6.8-12.7 HG LEU 93 - H GLU 360 far 0 100 0 - 7.2-12.8 HB2 GLU 113 - H GLU 60 far 0 76 0 - 7.5-12.1 QB GLU 54 - H GLU 360 far 0 73 0 - 7.5-12.8 QB ARG 123 - H GLU 60 far 0 83 0 - 8.3-14.6 HB2 GLU 53 - H GLU 360 far 0 83 0 - 8.5-13.4 HB VAL 104 - H GLU 360 far 0 63 0 - 8.6-12.8 QB GLU 54 - H GLU 60 far 0 73 0 - 8.7-10.9 HB2 PRO 109 - H GLU 360 far 0 100 0 - 8.8-14.4 QB ARG 123 - H GLU 360 far 0 83 0 - 9.1-13.7 HG LEU 93 - H GLU 60 far 0 100 0 - 9.7-15.8 Violated in 1 structures by 0.01 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.50 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.86: QB ALA 63 + H GLU 60 OK 86 99 88 100 3.7-5.9 2225/3.0=97, 5.9/175=54, 8.0/172=32, 7.3/2256=32...(6) HB2 LEU 96 - H GLU 360 far 7 96 8 - 4.4-9.1 QB ALA 63 - H GLU 360 far 5 99 5 - 5.7-8.2 HG12 ILE 100 - H GLU 360 far 0 81 0 - 7.7-11.1 HB2 LEU 96 - H GLU 60 far 0 96 0 - 8.5-11.5 HG12 ILE 100 - H GLU 60 far 0 81 0 - 9.3-12.6 Violated in 4 structures by 0.09 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 3 63 5 - 4.1-8.9 QB ALA 55 + H GLU 60 far 0 100 0 - 6.4-9.7 QB ALA 115 + H GLU 60 far 0 63 0 - 7.5-9.6 QB ALA 55 + H GLU 360 far 0 100 0 - 7.8-13.3 Violated in 19 structures by 1.71 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 5.08 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.97: QG2 THR 56 + H GLU 60 OK 97 100 98 100 1.6-5.1 1776=99, 1767/862=72, 894/172=71, 2236/4.1=67...(9) QG2 THR 56 - H GLU 360 far 7 100 8 - 4.0-8.9 HG3 GLN 91 - H GLU 360 far 0 100 0 - 6.0-10.6 HG3 GLN 91 - H GLU 60 far 0 100 0 - 8.1-11.1 Violated in 4 structures by 0.04 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 1 out of 16 assignments used, quality = 0.87: HD3 PRO 58 + HE22 GLN 59 OK 87 95 93 99 1.6-5.5 843/1.7=62, 2162=46, 4.8/399=44, 834/167=36...(18) HA3 GLY 94 - HE22 GLN 359 far 12 93 13 - 3.1-11.4 HD3 PRO 58 - HE22 GLN 359 far 9 95 10 - 4.1-9.2 HD2 PRO 97 - HE22 GLN 359 far 7 90 8 - 2.9-8.2 HA GLU 113 - HE22 GLN 59 far 5 100 5 - 4.5-10.7 HA GLU 54 - HE22 GLN 359 far 4 60 8 - 2.9-13.3 HA GLU 113 - HE22 GLN 359 far 0 100 0 - 5.7-13.2 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 5.7-10.1 HA LEU 62 - HE22 GLN 359 far 0 81 0 - 5.9-11.1 HD2 PRO 97 - HE22 GLN 59 far 0 90 0 - 7.0-13.9 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.0-10.5 HD3 PRO 112 - HE22 GLN 359 far 0 100 0 - 8.3-14.2 HA VAL 104 - HE22 GLN 59 far 0 100 0 - 8.4-16.6 HA VAL 104 - HE22 GLN 359 far 0 100 0 - 8.6-14.3 HA3 GLY 94 - HE22 GLN 59 far 0 93 0 - 9.5-16.6 HD3 PRO 112 - HE22 GLN 59 far 0 100 0 - 9.7-15.3 Violated in 3 structures by 0.10 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 5.16 A increased from 4.59 A): 2 out of 12 assignments used, quality = 0.93: HA GLN 59 + HE22 GLN 59 OK 90 100 90 100 1.9-4.9 5.5=82, 2.9/167=65, ~165=61, ~163=56...(17) HA GLN 59 + HE22 GLN 359 OK 34 100 40 86 2.8-9.0 4.9/4254=25, 2197/856=24, 2196/857=20, 2203/3.5=17...(14) HA PRO 112 - HE22 GLN 359 far 2 83 3 - 5.1-11.6 HA ALA 115 - HE22 GLN 359 far 0 76 0 - 6.1-12.4 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 6.8-13.1 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 6.9-12.3 HA ALA 115 - HE22 GLN 59 far 0 76 0 - 7.0-13.6 QA GLY 121 - HE22 GLN 359 far 0 89 0 - 7.3-13.3 HA LEU 89 - HE22 GLN 359 far 0 73 0 - 7.7-13.4 HA GLN 91 - HE22 GLN 359 far 0 97 0 - 7.8-13.6 HA GLN 105 - HE22 GLN 359 far 0 93 0 - 8.8-16.7 HA LEU 89 - HE22 GLN 59 far 0 73 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 8 assignments used, quality = 0.26: HA GLU 60 + HE22 GLN 59 OK 26 90 38 77 2.4-7.6 5.4/867=29, 6.4/167=28, 8.5=18, 134/3.9=14...(10) HA THR 56 - HE22 GLN 59 far 14 93 15 - 4.0-9.5 HA ALA 117 - HE22 GLN 59 poor 10 100 23 42 3.1-10.4 2075/856=28, 5.4/3892=7, 845/1.7=6, 6.4/965=4 HA GLU 53 - HE22 GLN 359 far 7 99 8 - 3.8-13.4 HA THR 56 - HE22 GLN 359 far 5 93 5 - 4.7-13.0 HA ALA 117 - HE22 GLN 359 far 0 100 0 - 5.2-11.3 HA GLU 60 - HE22 GLN 359 far 0 90 0 - 6.0-10.3 HA GLU 53 - HE22 GLN 59 far 0 99 0 - 6.5-11.7 Violated in 15 structures by 0.91 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.50 A increased from 5.09 A): 3 out of 6 assignments used, quality = 0.94: QD PHE 50 + H ALA 61 OK 72 96 75 100 2.2-6.7 277/2.9=92, ~266=74, ~1667=72, ~71=69...(14) QE PHE 92 + H ALA 61 OK 58 95 65 95 2.4-6.6 166/6.7=43, 187/177=30, 110/872=29, 1666/2.9=29...(16) QE PHE 92 + H ALA 361 OK 47 95 53 94 1.5-7.2 ~4145=73, 166/4217=21, 132/177=14, 2302/7.3=13...(18) QD PHE 50 - H ALA 361 far 17 96 18 - 4.0-9.9 HD2 HIS 51 - H ALA 61 far 0 100 0 - 6.5-10.6 HD2 HIS 51 - H ALA 361 far 0 100 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 1 out of 4 assignments used, quality = 0.31: QD TYR 52 + H ALA 61 OK 31 60 53 97 3.2-5.8 1665/2.9=90, ~1602=45, 248/894=24, 42/872=19...(6) HE22 GLN 64 - H ALA 61 far 12 71 18 - 4.0-7.6 QD TYR 52 - H ALA 361 far 11 60 18 - 4.4-7.9 HE22 GLN 64 - H ALA 361 far 0 71 0 - 6.3-13.6 Violated in 11 structures by 0.25 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + H ALA 61 far 0 100 0 - 5.3-7.5 QE TYR 52 + H ALA 361 far 0 100 0 - 6.4-9.0 Violated in 20 structures by 1.46 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.65 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.82: HA PRO 58 + H ALA 61 OK 82 95 90 96 2.9-4.9 1605/2.9=75, 3.5/162=39, 6.9/174=30, 42/870=21...(10) HA PRO 58 - H ALA 361 poor 18 95 38 50 2.6-7.9 3.5/162=17, 5.4/2213=13, 169/162=9, 2.3/890=9...(7) Violated in 6 structures by 0.19 A. Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.6-2.9 2.9=100 HB THR 56 - H ALA 61 far 0 85 0 - 4.5-8.1 HA ALA 61 - H ALA 361 far 0 99 0 - 5.0-9.0 HB THR 56 - H ALA 361 far 0 85 0 - 7.5-13.0 HB2 SER 111 - H ALA 361 far 0 100 0 - 7.8-16.0 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: HB THR 56 + H LEU 62 far 0 99 0 - 6.1-10.4 HA THR 56 + H LEU 62 far 0 60 0 - 6.6-11.9 HB2 SER 111 + H LEU 362 far 0 65 0 - 8.3-13.9 HB2 SER 111 + H LEU 62 far 0 65 0 - 8.7-12.3 HA THR 56 + H LEU 362 far 0 60 0 - 8.8-13.1 HB THR 56 + H LEU 362 far 0 99 0 - 9.1-13.3 Violated in 20 structures by 3.41 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 - 4.1-6.5 HA PRO 58 + H LEU 362 far 7 95 8 - 3.2-9.2 Violated in 16 structures by 0.63 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 12 assignments used, quality = 0.00: HA TYR 52 + H LEU 62 far 7 100 8 - 4.0-9.0 HA ALA 63 + H LEU 362 far 5 100 5 - 4.5-7.8 HA ALA 63 + H LEU 62 far 0 100 0 - 4.7-5.6 HD2 PRO 58 + H LEU 362 far 0 96 0 - 6.5-10.9 HA TYR 52 + H LEU 362 far 0 100 0 - 6.9-10.3 HA GLN 64 + H LEU 62 far 0 89 0 - 6.9-8.2 HD2 PRO 58 + H LEU 62 far 0 96 0 - 7.1-9.3 HA GLN 64 + H LEU 362 far 0 89 0 - 8.1-11.9 HA GLU 114 + H LEU 362 far 0 90 0 - 8.7-13.8 HA GLU 114 + H LEU 62 far 0 90 0 - 8.8-12.6 HA GLU 85 + H LEU 362 far 0 57 0 - 8.9-13.2 HA GLU 85 + H LEU 62 far 0 57 0 - 10.0-13.1 Violated in 18 structures by 0.38 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 4.30 A increased from 3.62 A): 3 out of 9 assignments used, quality = 0.98: HA GLN 59 + H LEU 62 OK 94 97 98 99 3.2-4.5 2215=60, 3.6/175=58, 2198/883=56, 2216/176=34...(17) HA GLN 59 + H LEU 362 OK 48 97 50 99 1.3-6.3 2.5/881=73, 2.9/161=53, 3.7/880=52, 2215=31...(20) HA PHE 92 + H LEU 62 OK 31 68 50 92 2.3-6.5 2394/887=40, 3.7/186=35, ~428=31, 5.6/187=19...(13) HA PHE 92 - H LEU 362 poor 14 68 20 - 2.7-8.5 HA GLN 91 - H LEU 362 far 10 100 10 - 4.4-12.8 HA PRO 112 - H LEU 362 far 0 95 0 - 5.0-10.3 HA PRO 112 - H LEU 62 far 0 95 0 - 5.4-8.2 HA GLN 91 - H LEU 62 far 0 100 0 - 6.1-10.4 HB3 SER 111 - H LEU 362 far 0 65 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 14 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.5-2.9 3.0=100 HA3 GLY 94 - H LEU 362 far 7 99 8 - 3.3-13.2 HA LEU 62 - H LEU 362 far 5 93 5 - 1.7-8.5 HA GLU 113 - H LEU 62 far 0 100 0 - 4.0-9.2 HA GLU 113 - H LEU 362 far 0 100 0 - 4.7-9.7 HA ARG 66 - H LEU 62 far 0 100 0 - 5.3-9.8 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.5-9.1 HD3 PRO 58 - H LEU 362 far 0 83 0 - 6.5-10.3 HD3 PRO 112 - H LEU 362 far 0 97 0 - 6.9-12.5 HD3 PRO 112 - H LEU 62 far 0 97 0 - 7.4-10.2 HD2 PRO 97 - H LEU 362 far 0 76 0 - 7.4-13.1 HA ARG 66 - H LEU 362 far 0 100 0 - 7.7-12.4 HD2 PRO 97 - H LEU 62 far 0 76 0 - 7.7-11.8 HA3 GLY 94 - H LEU 62 far 0 99 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.50 A increased from 5.35 A): 1 out of 4 assignments used, quality = 0.42: HG2 GLN 64 + H LEU 62 OK 42 100 43 99 4.2-7.0 895/176=78, 2329/3.6=74, 2326/5.9=55, 907/7.1=42...(8) HG2 GLN 64 - H LEU 362 far 2 100 3 - 5.4-10.1 HB3 ASP 120 - H LEU 362 far 0 100 0 - 8.9-13.8 HB3 ASP 120 - H LEU 62 far 0 100 0 - 9.3-12.7 Violated in 17 structures by 0.51 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 362 OK 33 99 35 96 2.2-7.8 2.5/881=77, 4.9/161=38, 2207/4.8=22, 3.7/2215=18...(12) HG2 GLU 113 - H LEU 362 far 5 99 5 - 3.9-9.4 HG3 GLN 64 - H LEU 62 far 4 71 5 - 4.5-8.1 HG2 GLU 113 - H LEU 62 far 2 99 3 - 4.6-10.1 HG3 GLN 59 - H LEU 62 far 0 99 0 - 5.0-6.9 HG3 GLN 64 - H LEU 362 far 0 71 0 - 5.3-11.6 QB GLU 90 - H LEU 362 far 0 93 0 - 5.9-13.5 QB GLU 90 - H LEU 62 far 0 93 0 - 7.9-11.9 Violated in 9 structures by 0.73 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 1 out of 20 assignments used, quality = 0.51: QB GLN 59 + H LEU 362 OK 51 99 55 94 1.7-6.4 2.5/880=57, 837/161=45, 2.5/2215=19, 5.1/2247=18...(16) HB2 PRO 112 - H LEU 362 far 11 85 13 - 3.2-9.0 HB2 PRO 112 - H LEU 62 far 8 85 10 - 4.2-7.3 QB GLN 59 - H LEU 62 far 0 99 0 - 4.3-6.0 HB3 GLN 64 - H LEU 62 far 0 73 0 - 5.1-8.7 HB2 GLU 60 - H LEU 62 far 0 98 0 - 5.2-6.8 HB2 GLU 60 - H LEU 362 far 0 98 0 - 5.2-8.0 HB3 GLN 64 - H LEU 362 far 0 73 0 - 5.8-12.8 QG GLU 90 - H LEU 362 far 0 76 0 - 7.6-13.7 QG GLU 90 - H LEU 62 far 0 76 0 - 8.1-12.8 QB GLU 67 - H LEU 62 far 0 100 0 - 8.4-11.2 QB GLU 114 - H LEU 62 far 0 100 0 - 8.5-12.4 QB GLU 114 - H LEU 362 far 0 100 0 - 8.7-13.9 QB GLU 85 - H LEU 362 far 0 99 0 - 9.0-12.8 HG3 PRO 97 - H LEU 362 far 0 89 0 - 9.7-14.8 QB GLU 85 - H LEU 62 far 0 99 0 - 9.8-12.9 HG3 PRO 97 - H LEU 62 far 0 89 0 - 9.9-13.9 QB GLU 67 - H LEU 362 far 0 100 0 - 9.9-12.9 QB GLN 105 - H LEU 62 far 0 78 0 - 10.0-15.8 HG2 PRO 109 - H LEU 62 far 0 97 0 - 10.0-13.1 Violated in 7 structures by 0.29 A. Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.99: QB ALA 61 + H LEU 62 OK 99 100 100 99 1.6-2.6 1670=86, 2.9/173=47, 1603/3.0=24, 266/78=18...(23) QB ALA 61 - H LEU 362 far 15 100 15 - 2.8-6.6 HB3 PRO 112 - H LEU 362 far 0 97 0 - 4.3-9.9 HB3 PRO 112 - H LEU 62 far 0 97 0 - 4.6-7.3 HG LEU 96 - H LEU 62 far 0 76 0 - 5.4-11.4 HB3 GLU 113 - H LEU 62 far 0 81 0 - 5.7-11.8 HB3 GLU 113 - H LEU 362 far 0 81 0 - 6.5-11.7 HG LEU 96 - H LEU 362 far 0 76 0 - 7.5-11.5 QB ARG 46 - H LEU 62 far 0 65 0 - 9.6-14.1 HB3 PRO 109 - H LEU 362 far 0 97 0 - 9.7-15.6 Violated in 2 structures by 0.01 A. Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 1 out of 8 assignments used, quality = 0.97: HB2 LEU 62 + H LEU 62 OK 97 99 100 98 2.1-3.1 1.8/885=55, 3.0/884=50, 4.0=49, 899/176=30...(15) HB2 LEU 62 - H LEU 362 poor 15 99 25 62 1.9-8.2 3.1/888=13, 3.1/889=12, 2198/2215=9, 1871=8...(14) HG LEU 89 - H LEU 62 far 0 63 0 - 7.4-12.9 HG LEU 89 - H LEU 362 far 0 63 0 - 8.4-14.0 QB ARG 48 - H LEU 362 far 0 76 0 - 8.5-15.2 QB ARG 48 - H LEU 62 far 0 76 0 - 8.8-12.1 HG3 PRO 109 - H LEU 62 far 0 97 0 - 9.8-12.8 QB LEU 84 - H LEU 62 far 0 100 0 - 9.9-13.5 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 = 0.32: HG LEU 62 + H LEU 62 OK 32 100 33 97 1.8-4.3 3.0/883=43, 3.0/885=41, 2.1/888=33, 2.1/889=31...(18) HG LEU 62 - H LEU 362 far 15 100 15 - 2.6-6.9 QB ALA 115 - H LEU 62 far 0 95 0 - 5.2-8.3 QB ALA 115 - H LEU 362 far 0 95 0 - 5.3-9.7 HB3 LEU 93 - H LEU 362 far 0 76 0 - 6.4-13.6 HB3 LEU 93 - H LEU 62 far 0 76 0 - 7.4-12.8 Violated in 15 structures by 0.48 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.2-3.7 4.0=77, 1.8/883=75, 3.0/884=66, 4.6/176=40...(16) HB3 LEU 62 - H LEU 362 far 7 90 8 - 3.2-8.0 HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.0-7.7 HB3 LEU 65 - H LEU 362 far 0 85 0 - 5.6-11.1 HB3 LEU 89 - H LEU 62 far 0 100 0 - 6.2-12.0 HB3 LEU 89 - H LEU 362 far 0 100 0 - 8.3-12.7 Violated in 2 structures by 0.00 A. Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 5.36 A increased from 4.76 A): 2 out of 10 assignments used, quality = 0.91: QG1 VAL 88 + H LEU 62 OK 88 98 90 100 3.3-5.8 4207/4.4=80, 2288/884=66, 4197/4.0=50, 150/186=49...(10) QG1 VAL 88 + H LEU 362 OK 28 98 35 81 4.1-8.3 4207/888=29, 2262/4.8=19, 2270/4.8=18, 2270/889=16...(10) HB3 LEU 96 - H LEU 62 far 2 100 3 - 5.2-11.1 HB3 LEU 96 - H LEU 362 far 0 100 0 - 6.4-12.8 QD1 LEU 93 - H LEU 62 far 0 85 0 - 7.2-11.5 QD1 LEU 93 - H LEU 362 far 0 85 0 - 7.5-12.8 QD2 LEU 118 - H LEU 362 far 0 100 0 - 8.4-13.7 QD2 LEU 118 - H LEU 62 far 0 100 0 - 8.7-12.2 QD1 LEU 118 - H LEU 62 far 0 90 0 - 8.8-11.7 QD1 LEU 118 - H LEU 362 far 0 90 0 - 9.2-14.4 Violated in 3 structures by 0.04 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.93: QD1 LEU 65 + H LEU 62 OK 93 96 98 100 1.7-4.7 2368/3.0=50, ~2369=47, 2399=46, 1598/882=46...(22) QD1 LEU 65 - H LEU 362 poor 19 96 20 - 3.2-7.0 QD2 LEU 89 - H LEU 62 far 0 63 0 - 5.6-9.8 QD2 LEU 89 - H LEU 362 far 0 63 0 - 6.8-10.4 QD1 LEU 87 - H LEU 362 far 0 68 0 - 7.9-11.9 QD1 LEU 87 - H LEU 62 far 0 68 0 - 8.4-11.9 Violated in 2 structures by 0.01 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 62 OK 97 100 98 100 1.0-4.0 2.1/884=81, 4.4=62, 3.1/883=55, 3.1/885=55...(28) QD2 LEU 62 + H LEU 362 OK 48 100 50 96 2.1-5.3 2313=28, 4214/2215=25, 2.1/889=22, 2260/4.8=16...(31) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.3-3.7 2.1/884=84, 4.4=68, 3.1/885=58, 3.1/883=58...(25) QD1 LEU 62 + H LEU 362 OK 48 98 53 94 1.2-5.5 2.1/888=24, 2304=19, 146/3.0=18, 1596/1670=18...(28) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 5.06 A increased from 4.05 A): 4 out of 10 assignments used, quality = 0.95: HG2 GLU 60 + H ALA 61 OK 72 73 98 100 1.2-5.1 5.0=100 HG3 GLU 60 + H ALA 61 OK 53 63 85 100 2.1-5.6 5.0=100 HB2 PRO 58 + H ALA 61 OK 49 97 53 97 4.3-6.3 2.3/872=68, ~1605=55, 3.9/162=43, 6.8/174=39...(8) HB2 PRO 58 + H ALA 361 OK 29 97 45 66 1.1-6.7 860/172=22, 3.9/162=18, 5.4/2213=15, 2.3/872=15...(8) HG2 GLU 60 - H ALA 361 far 6 73 8 - 4.5-9.6 HG3 GLU 60 - H ALA 361 far 2 63 3 - 4.9-10.4 HG2 GLN 101 - H ALA 361 far 0 99 0 - 7.5-12.4 HG2 GLN 101 - H ALA 61 far 0 99 0 - 7.7-12.6 HG2 GLU 114 - H ALA 361 far 0 99 0 - 8.6-17.9 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 4.30 A increased from 3.44 A): 3 out of 15 assignments used, quality = 1.00: HB2 GLU 60 + H ALA 61 OK 100 100 100 100 2.7-4.5 4.1=100 QB GLN 59 + H ALA 61 OK 49 95 55 95 3.9-5.5 4.0/172=63, 837/162=38, 6.5=29, 5.4/872=28...(13) QB GLN 59 + H ALA 361 OK 47 95 58 87 1.3-5.9 881/177=62, 2213=18, 837/162=16, 2212/172=12...(15) HB2 GLU 60 - H ALA 361 far 15 100 15 - 3.5-9.2 HB2 PRO 112 - H ALA 361 far 12 71 18 - 2.9-10.8 HB3 GLN 64 - H ALA 61 far 0 87 0 - 5.2-9.2 HB2 PRO 112 - H ALA 61 far 0 71 0 - 6.3-9.4 QB GLU 114 - H ALA 361 far 0 98 0 - 8.0-14.6 HB3 GLN 64 - H ALA 361 far 0 87 0 - 8.2-14.0 HG3 PRO 97 - H ALA 361 far 0 76 0 - 8.6-13.2 QB GLU 67 - H ALA 61 far 0 100 0 - 9.1-12.5 HG3 PRO 97 - H ALA 61 far 0 76 0 - 9.3-12.9 HG2 PRO 109 - H ALA 361 far 0 89 0 - 9.6-16.2 HB2 LEU 118 - H ALA 361 far 0 100 0 - 9.7-15.7 QB GLU 85 - H ALA 361 far 0 100 0 - 10.0-15.3 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 10 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 5 100 5 - 2.6-6.7 HB3 PRO 112 - H ALA 361 far 0 97 0 - 3.9-11.6 HG LEU 96 - H ALA 61 far 0 76 0 - 3.9-11.6 HG LEU 96 - H ALA 361 far 0 76 0 - 5.0-9.5 HB3 GLU 113 - H ALA 361 far 0 81 0 - 5.9-13.9 HB3 GLU 113 - H ALA 61 far 0 81 0 - 6.2-13.1 HB3 PRO 112 - H ALA 61 far 0 97 0 - 6.7-9.8 HB3 PRO 109 - H ALA 361 far 0 97 0 - 9.0-16.5 QB ARG 46 - H ALA 61 far 0 65 0 - 9.3-15.2 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 - 4.5-10.8 QB ALA 115 + H ALA 61 far 0 63 0 - 6.7-9.3 QB ALA 55 + H ALA 61 far 0 100 0 - 6.9-10.2 QB ALA 55 + H ALA 361 far 0 100 0 - 8.9-14.2 Violated in 20 structures by 2.38 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.30: QG2 THR 56 + H ALA 61 OK 30 95 33 97 2.5-5.4 1600/2.9=65, 2465/4.1=41, 2233/4.1=39, 1776/172=34...(8) HG3 GLN 91 - H ALA 361 far 2 89 3 - 3.9-10.3 HB3 LEU 62 - H ALA 361 far 0 87 0 - 4.5-9.8 QG2 THR 56 - H ALA 361 far 0 95 0 - 4.6-9.4 HB3 LEU 62 - H ALA 61 far 0 87 0 - 5.2-6.5 HG3 GLN 91 - H ALA 61 far 0 89 0 - 6.4-10.0 Violated in 14 structures by 0.60 A. Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 1 out of 4 assignments used, quality = 0.95: HG2 GLN 64 + H ALA 63 OK 95 100 95 100 3.0-5.3 907/180=86, 2326/900=83, 879/176=55, 2340/202=51...(9) HG2 GLN 64 - H ALA 363 far 0 100 0 - 5.3-10.8 HB3 ASP 120 - H ALA 63 far 0 100 0 - 8.5-14.9 HA ARG 44 - H ALA 363 far 0 97 0 - 9.3-14.6 Violated in 1 structures by 0.04 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 63 poor 14 92 25 60 2.6-10.7 3841/2.9=27, 3832/5.1=21, 3840/6.0=16, 3833/5.1=15 HG2 GLU 113 - H ALA 363 poor 14 92 23 66 3.3-11.6 3841/2.9=26, 3833/4.8=18, 7.0/897=16, 3840/5.0=14...(8) HG3 GLN 59 - H ALA 363 far 2 100 3 - 4.5-9.9 HG3 GLN 59 - H ALA 63 far 0 100 0 - 5.2-8.2 QB GLU 90 - H ALA 363 far 0 81 0 - 6.9-11.4 QB GLU 90 - H ALA 63 far 0 81 0 - 9.0-12.2 Violated in 17 structures by 0.87 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 1 out of 16 assignments used, quality = 0.28: HB2 PRO 112 + H ALA 363 OK 28 85 43 78 2.5-10.0 4264/4.8=38, 4265/4.8=36, ~1696=27, 3792/905=10...(7) QB GLN 59 - H ALA 63 poor 15 99 23 67 3.5-7.6 2.5/2216=34, 6.5/178=24, 2214/176=18, 2275/5.1=10...(7) QB GLN 59 - H ALA 363 far 12 99 13 - 3.6-7.7 HB2 PRO 112 - H ALA 63 far 0 85 0 - 4.5-8.3 HB3 GLN 64 - H ALA 63 far 0 73 0 - 4.5-6.4 HB2 GLU 60 - H ALA 63 far 0 98 0 - 5.1-6.9 QB GLU 67 - H ALA 63 far 0 100 0 - 6.1-10.0 HB3 GLN 64 - H ALA 363 far 0 73 0 - 6.2-12.1 QB GLU 85 - H ALA 363 far 0 99 0 - 6.8-14.1 HB2 GLU 60 - H ALA 363 far 0 98 0 - 7.1-10.0 QB GLU 114 - H ALA 363 far 0 100 0 - 7.7-15.1 QB GLU 114 - H ALA 63 far 0 100 0 - 7.9-13.8 QG GLU 90 - H ALA 363 far 0 76 0 - 8.7-12.3 QG GLU 90 - H ALA 63 far 0 76 0 - 9.5-13.5 HG2 PRO 109 - H ALA 363 far 0 97 0 - 9.6-16.4 QB GLU 85 - H ALA 63 far 0 99 0 - 9.7-12.7 Violated in 12 structures by 3.56 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 2 out of 9 assignments used, quality = 0.61: HB2 LEU 62 + H ALA 63 OK 51 99 55 94 2.2-4.4 883/176=48, 4.6=41, 1.8/901=41, 3.1/904=26...(10) HB2 LEU 62 + H ALA 363 OK 21 99 33 65 2.0-9.4 1.8/901=28, 3.1/904=11, 1878=9, 3.1/4311=9...(10) QB ARG 48 - H ALA 363 far 0 76 0 - 6.1-13.8 HG LEU 89 - H ALA 363 far 0 63 0 - 7.1-14.4 QB LEU 84 - H ALA 363 far 0 100 0 - 8.4-12.6 HG LEU 89 - H ALA 63 far 0 63 0 - 8.8-13.2 HG3 PRO 109 - H ALA 363 far 0 97 0 - 9.5-16.3 QB ARG 48 - H ALA 63 far 0 76 0 - 9.5-13.2 QB LEU 84 - H ALA 63 far 0 100 0 - 9.6-12.8 Violated in 12 structures by 0.53 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 63 + H ALA 63 OK 88 95 100 93 2.0-2.3 2.9=80, 911/180=29, 2326/895=14, 5.9/176=10...(10) QG ARG 66 - H ALA 63 far 0 60 0 - 3.9-7.7 QB ALA 63 - H ALA 363 far 0 95 0 - 3.9-7.1 QG ARG 66 - H ALA 363 far 0 60 0 - 5.6-11.9 HB2 LEU 96 - H ALA 63 far 0 87 0 - 8.3-13.6 HB2 LEU 96 - H ALA 363 far 0 87 0 - 9.1-13.2 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 1 out of 6 assignments used, quality = 0.21: HB3 LEU 62 + H ALA 63 OK 21 98 23 96 2.1-4.6 1.8/899=54, 885/176=49, 4.6=46, 3.1/904=28...(10) HB3 LEU 62 - H ALA 363 poor 14 98 25 59 2.2-9.7 1.8/899=22, 3.1/904=11, 3.1/4311=10, 2296=9...(9) HB3 LEU 65 - H ALA 363 far 2 68 3 - 3.8-10.2 HB3 LEU 65 - H ALA 63 far 0 68 0 - 5.2-7.6 HB3 LEU 89 - H ALA 363 far 0 97 0 - 6.9-12.9 HB3 LEU 89 - H ALA 63 far 0 97 0 - 7.9-11.7 Violated in 18 structures by 0.74 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 2 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + H ALA 63 OK 94 99 95 100 1.4-4.8 5.1=65, 4.4/176=62, 779/3.6=61, 3.1/899=56...(23) QD2 LEU 62 + H ALA 363 OK 39 99 40 97 1.8-6.0 4214/2216=31, 3.1/901=31, 888/176=24, 3752/897=24...(21) HB3 ARG 44 - H ALA 363 far 0 100 0 - 9.3-16.7 Violated in 1 structures by 0.03 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 = 0.98: QD1 LEU 62 + H ALA 63 OK 96 98 98 100 2.5-5.0 5.1=92, 4.4/176=75, 3.1/899=64, 2.1/904=62...(20) QD1 LEU 62 + H ALA 363 OK 44 98 45 99 1.6-7.3 3792/897=37, 2306/202=37, 3.1/901=36, 4311=31...(19) Violated in 1 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 85 90 95 99 1.7-4.9 4.7/202=51, 2368/3.6=47, 2361/5.1=36, 2.1/2406=34...(14) QD1 LEU 65 + H ALA 363 OK 33 90 60 61 2.6-5.9 4282/4205=20, 4281/4.8=17, 2361/904=12, 2280/5.0=9...(10) QD2 LEU 89 - H ALA 363 far 3 100 3 - 4.9-11.2 QD1 LEU 87 - H ALA 363 far 0 100 0 - 6.6-10.4 QD2 LEU 89 - H ALA 63 far 0 100 0 - 6.8-10.3 QD1 LEU 87 - H ALA 63 far 0 100 0 - 8.0-10.6 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 5 assignments used, quality = 0.97: HG2 GLN 64 + H GLN 64 OK 97 100 98 100 1.3-3.7 2339=99, 1.8/2351=68, 3.0/909=51, 3.0/2347=48...(15) HG2 GLN 64 - H GLN 364 far 0 100 0 - 7.6-12.7 HA ARG 44 - H GLN 364 far 0 97 0 - 7.8-14.8 HA ARG 44 - H GLN 64 far 0 97 0 - 9.6-12.9 HG2 GLN 71 - H GLN 64 far 0 89 0 - 9.8-12.5 Violated in 3 structures by 0.04 A. Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.73 A increased from 3.51 A): 1 out of 11 assignments used, quality = 0.87: HG3 GLN 64 + H GLN 64 OK 87 100 88 100 1.5-4.6 2351=100, 1.8/907=81, 3.0/909=60, 3.0/2347=55...(17) HG2 GLU 113 - H GLN 364 poor 5 96 23 21 2.8-12.9 3841/1697=17, 913/188=3, 3832/2304=2 HG2 GLU 113 - H GLN 64 far 0 96 0 - 4.7-13.5 HG2 GLN 59 - H GLN 364 far 0 71 0 - 5.6-10.9 HG3 GLN 59 - H GLN 364 far 0 63 0 - 6.4-11.7 QB GLU 90 - H GLN 364 far 0 99 0 - 6.7-13.0 HG3 GLN 64 - H GLN 364 far 0 100 0 - 7.0-14.4 HG2 GLN 59 - H GLN 64 far 0 71 0 - 7.4-11.9 HG3 GLN 59 - H GLN 64 far 0 63 0 - 7.5-11.6 QB GLU 90 - H GLN 64 far 0 99 0 - 9.1-12.8 HG3 GLN 71 - H GLN 64 far 0 63 0 - 9.5-13.9 Violated in 4 structures by 0.12 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.59 A increased from 3.19 A): 1 out of 9 assignments used, quality = 0.95: HB2 GLN 64 + H GLN 64 OK 95 100 95 100 2.3-3.9 2343=97, 1.8/2347=66, 3.0/907=58, 3.0/2351=55...(16) HB2 LEU 89 - H GLN 364 far 2 83 3 - 3.8-14.8 HG3 GLU 114 - H GLN 364 far 0 90 0 - 6.7-19.2 HB2 GLN 64 - H GLN 364 far 0 100 0 - 6.9-13.5 HG3 GLU 85 - H GLN 364 far 0 65 0 - 8.0-17.5 HG2 PRO 58 - H GLN 364 far 0 71 0 - 9.2-13.3 HG2 PRO 58 - H GLN 64 far 0 71 0 - 9.3-12.8 HB2 LEU 89 - H GLN 64 far 0 83 0 - 9.6-12.9 HG3 GLU 114 - H GLN 64 far 0 90 0 - 9.9-19.0 Violated in 3 structures by 0.03 A. Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.83 A increased from 3.23 A): 1 out of 17 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 2.5-3.8 3.8=100 QB GLU 67 - H GLN 64 far 0 92 0 - 4.2-8.1 QB GLN 59 - H GLN 364 far 0 65 0 - 4.8-8.5 HB2 GLU 60 - H GLN 64 far 0 97 0 - 5.0-9.4 QB GLU 85 - H GLN 364 far 0 93 0 - 5.0-14.6 HB2 LEU 68 - H GLN 64 far 0 68 0 - 5.1-9.5 QB GLN 59 - H GLN 64 far 0 65 0 - 5.3-9.7 QB GLU 114 - H GLN 364 far 0 76 0 - 6.3-17.0 HB2 GLU 60 - H GLN 364 far 0 97 0 - 7.4-13.1 HB3 GLN 64 - H GLN 364 far 0 100 0 - 7.5-14.4 QG GLU 90 - H GLN 364 far 0 100 0 - 7.8-14.1 HB2 LEU 68 - H GLN 364 far 0 68 0 - 7.8-15.6 QG GLU 53 - H GLN 64 far 0 90 0 - 8.0-12.5 QB GLU 67 - H GLN 364 far 0 92 0 - 9.2-12.6 QB GLU 85 - H GLN 64 far 0 93 0 - 9.2-13.3 QG GLU 53 - H GLN 364 far 0 90 0 - 9.6-16.1 QB GLN 71 - H GLN 64 far 0 100 0 - 9.8-13.0 Violated in 2 structures by 0.01 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.47 A increased from 3.09 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 1.4-3.7 1697=98, 900/180=61, 2326/907=38, 934/201=26...(18) QB ALA 63 - H GLN 364 far 0 99 0 - 4.4-8.7 Violated in 2 structures by 0.01 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.92: HG2 GLN 64 + HE21 GLN 64 OK 92 100 95 97 2.1-3.7 3.5=88, 2339/188=28, 2321/917=24, 3.0/915=24...(7) HG2 GLN 64 - HE21 GLN 364 far 0 100 0 - 7.9-14.5 HB3 ASP 120 - HE21 GLN 64 far 0 97 0 - 8.6-17.4 HA ARG 44 - HE21 GLN 364 far 0 100 0 - 9.2-16.8 Violated in 4 structures by 0.03 A. Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.94: HG3 GLN 64 + HE21 GLN 64 OK 94 97 98 100 2.1-3.5 3.5=100 HG2 GLU 113 - HE21 GLN 364 poor 10 99 25 40 1.5-16.0 ~925=29, 3.0/916=14, ~496=2 HG3 GLN 59 - HE21 GLN 364 far 0 78 0 - 4.5-13.4 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 6.6-11.1 HG2 GLU 113 - HE21 GLN 64 far 0 99 0 - 6.9-14.4 HG3 GLN 64 - HE21 GLN 364 far 0 97 0 - 6.9-16.1 QB GLU 90 - HE21 GLN 364 far 0 100 0 - 8.7-15.6 Violated in 3 structures by 0.04 A. Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 1 out of 8 assignments used, quality = 0.34: HG3 GLU 60 + HE21 GLN 64 OK 34 93 40 91 2.7-5.4 2238=42, 1.8/2242=36, 1765/919=35, 3.0/916=31...(8) HG2 GLU 114 - HE21 GLN 364 far 2 78 3 - 3.8-20.6 HB2 PRO 58 - HE21 GLN 364 far 0 71 0 - 4.4-11.4 HG3 GLU 60 - HE21 GLN 364 far 0 93 0 - 7.1-14.9 HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.9-10.3 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 8.0-12.1 HG2 GLN 101 - HE21 GLN 364 far 0 99 0 - 8.1-16.3 HG2 GLU 85 - HE21 GLN 364 far 0 78 0 - 9.4-21.6 Violated in 17 structures by 0.56 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.56 A increased from 4.05 A): 2 out of 15 assignments used, quality = 0.95: HB3 GLN 64 + HE21 GLN 64 OK 92 100 93 100 2.4-5.3 4.6=98, 3.0/912=85, 3.8/188=51, 3.0/396=37...(6) HB2 GLU 60 + HE21 GLN 64 OK 38 97 40 99 2.0-6.4 3.0/914=80, 1.8/916=59, 3.0/2242=55, 2236/919=49...(8) QB GLU 114 - HE21 GLN 364 far 11 76 15 - 2.8-18.0 QB GLN 59 - HE21 GLN 364 far 3 65 5 - 4.1-10.2 QG GLU 53 - HE21 GLN 64 far 2 90 3 - 4.6-10.4 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 5.2-9.7 HB2 GLU 60 - HE21 GLN 364 far 0 97 0 - 5.9-14.0 QB GLU 85 - HE21 GLN 364 far 0 93 0 - 6.4-17.7 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 6.5-12.0 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.5-10.8 QG GLU 53 - HE21 GLN 364 far 0 90 0 - 6.8-16.2 HB2 LEU 118 - HE21 GLN 364 far 0 90 0 - 8.2-20.5 HB3 GLN 64 - HE21 GLN 364 far 0 100 0 - 8.6-16.1 QG GLU 90 - HE21 GLN 364 far 0 100 0 - 8.7-16.5 HB2 LEU 68 - HE21 GLN 364 far 0 68 0 - 9.6-17.1 Violated in 2 structures by 0.00 A. Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 1 out of 7 assignments used, quality = 0.41: HB3 GLU 60 + HE21 GLN 64 OK 41 100 43 97 3.4-7.1 3.0/914=73, 3.0/2242=48, 2233/919=42, ~2237=25...(7) HB2 GLU 113 - HE21 GLN 364 poor 18 97 35 54 1.6-18.0 925/1.7=46, 3.0/913=7, 496/3.5=6, 8.0/396=2 HB3 GLU 60 - HE21 GLN 364 far 0 100 0 - 5.2-13.7 HB2 PRO 109 - HE21 GLN 364 far 0 90 0 - 6.4-20.6 HG LEU 93 - HE21 GLN 364 far 0 97 0 - 6.8-17.3 HB2 GLU 113 - HE21 GLN 64 far 0 97 0 - 7.9-16.1 QB GLN 82 - HE21 GLN 364 far 0 99 0 - 9.6-22.6 Violated in 18 structures by 0.84 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 5 assignments used, quality = 0.99: QB ALA 63 + HE21 GLN 64 OK 99 100 100 99 1.9-5.0 2321/3.5=73, 926/1.7=64, 1697/188=60, 5.0/396=30...(8) QB ALA 63 - HE21 GLN 364 far 5 100 5 - 4.6-10.1 QB ALA 117 - HE21 GLN 364 far 0 65 0 - 5.8-15.5 QB ALA 117 - HE21 GLN 64 far 0 65 0 - 7.4-15.9 HB2 LEU 96 - HE21 GLN 364 far 0 100 0 - 9.0-13.7 Violated in 3 structures by 0.02 A. Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + HE21 GLN 64 far 0 99 0 - 7.7-11.0 HB3 LEU 118 + HE21 GLN 364 far 0 68 0 - 9.3-21.1 QB ALA 55 + HE21 GLN 364 far 0 99 0 - 9.9-18.1 Violated in 20 structures by 4.23 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.56: QG2 THR 56 + HE21 GLN 64 OK 56 100 58 98 3.0-5.9 1770/1.7=81, 1765/914=67, 2231/2242=45, 2233/916=34 QG2 THR 56 - HE21 GLN 364 far 0 100 0 - 6.3-14.0 HG3 GLN 91 - HE21 GLN 364 far 0 100 0 - 6.4-11.4 HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 6.9-12.3 Violated in 14 structures by 0.59 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 poor 17 73 23 - 3.6-8.1 QD1 LEU 68 + HE21 GLN 364 far 0 73 0 - 7.2-13.7 QD2 LEU 87 + HE21 GLN 364 far 0 73 0 - 9.1-13.5 QD2 LEU 87 + HE21 GLN 64 far 0 73 0 - 9.6-12.5 Violated in 20 structures by 2.16 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 5 assignments used, quality = 0.95: HG2 GLN 64 + HE22 GLN 64 OK 95 100 95 100 2.1-3.7 3.5=100 HG2 GLN 64 - HE22 GLN 364 far 0 100 0 - 6.7-16.0 HA ARG 44 - HE22 GLN 364 far 0 100 0 - 8.1-17.3 HB3 ASP 120 - HE22 GLN 64 far 0 97 0 - 8.7-18.5 HB3 ASP 120 - HE22 GLN 364 far 0 97 0 - 8.8-17.4 Violated in 2 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 2.1-4.1 3.5=100 HG2 GLU 113 - HE22 GLN 364 poor 20 99 20 - 1.8-17.4 HG3 GLN 59 - HE22 GLN 364 far 2 78 3 - 3.0-15.0 HG3 GLN 64 - HE22 GLN 364 far 0 97 0 - 5.4-17.6 HG3 GLN 59 - HE22 GLN 64 far 0 78 0 - 7.0-12.6 HG2 GLU 113 - HE22 GLN 64 far 0 99 0 - 7.2-15.9 QB GLU 90 - HE22 GLN 364 far 0 100 0 - 8.7-16.9 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 0 out of 9 assignments used, quality = 0.00: HG3 GLU 60 + HE22 GLN 64 far 10 81 13 - 3.3-5.5 HG2 GLU 114 + HE22 GLN 364 far 5 92 5 - 3.7-22.1 HB2 PRO 58 + HE22 GLN 364 far 0 87 0 - 4.5-12.9 HG3 GLU 60 + HE22 GLN 364 far 0 81 0 - 7.4-16.5 HG2 GLU 67 + HE22 GLN 64 far 0 100 0 - 7.6-10.6 HG2 GLN 101 + HE22 GLN 364 far 0 100 0 - 7.7-16.7 HB2 PRO 58 + HE22 GLN 64 far 0 87 0 - 8.3-13.7 QG GLN 105 + HE22 GLN 364 far 0 71 0 - 8.4-21.5 HG2 GLU 85 + HE22 GLN 364 far 0 92 0 - 9.0-23.1 Violated in 18 structures by 0.76 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.89 A increased from 4.35 A): 2 out of 15 assignments used, quality = 0.95: HB3 GLN 64 + HE22 GLN 64 OK 92 100 93 100 3.7-5.4 4.6=100 HB2 GLU 60 + HE22 GLN 64 OK 34 97 35 99 3.5-7.0 ~914=62, 2236/1770=57, ~2238=50, ~916=49...(8) QB GLU 114 - HE22 GLN 364 far 13 76 18 - 2.8-19.2 QB GLN 59 - HE22 GLN 364 far 5 65 8 - 3.8-11.6 HB2 GLU 60 - HE22 GLN 364 far 5 97 5 - 5.0-15.7 QG GLU 53 - HE22 GLN 64 far 5 90 5 - 4.8-9.6 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 5.3-11.0 QB GLU 85 - HE22 GLN 364 far 0 93 0 - 6.0-19.0 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 6.2-10.9 QG GLU 53 - HE22 GLN 364 far 0 90 0 - 6.7-17.2 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 7.1-12.2 HB2 LEU 118 - HE22 GLN 364 far 0 90 0 - 7.2-21.5 HB3 GLN 64 - HE22 GLN 364 far 0 100 0 - 7.6-17.4 QG GLU 90 - HE22 GLN 364 far 0 100 0 - 7.8-18.0 HB2 LEU 68 - HE22 GLN 364 far 0 68 0 - 8.1-17.8 Violated in 0 structures by 0.00 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 0 out of 9 assignments used, quality = 0.00: HB2 GLU 113 - HE22 GLN 364 poor 11 97 38 31 2.0-19.5 916/1.7=16, 3771/394=8, 496/3.5=6, ~913=5 HB3 GLU 60 - HE22 GLN 64 far 4 76 5 - 4.5-7.7 HB3 GLU 60 - HE22 GLN 364 far 0 76 0 - 5.6-15.3 HG LEU 68 - HE22 GLN 64 far 0 96 0 - 5.9-12.0 HB2 GLU 113 - HE22 GLN 64 far 0 97 0 - 8.4-17.6 HG3 GLN 101 - HE22 GLN 364 far 0 71 0 - 8.5-18.5 HG LEU 68 - HE22 GLN 364 far 0 96 0 - 8.6-19.6 HB2 GLN 101 - HE22 GLN 364 far 0 60 0 - 9.1-17.2 QB GLU 54 - HE22 GLN 64 far 0 97 0 - 9.8-14.2 Violated in 13 structures by 0.52 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.42 A increased from 4.82 A): 1 out of 8 assignments used, quality = 0.95: QB ALA 63 + HE22 GLN 64 OK 95 100 95 100 1.7-5.7 917/1.7=94, 2321/3.5=86, 3.6/388=63, 2062/5.5=34...(7) QB ALA 117 - HE22 GLN 364 far 5 65 8 - 4.6-16.4 QB ALA 63 - HE22 GLN 364 far 2 100 3 - 5.6-11.3 QB ALA 117 - HE22 GLN 64 far 0 65 0 - 7.0-17.0 HB2 LEU 96 - HE22 GLN 364 far 0 100 0 - 9.2-15.2 HG12 ILE 100 - HE22 GLN 364 far 0 63 0 - 9.3-17.6 QG ARG 108 - HE22 GLN 364 far 0 81 0 - 9.8-25.4 HB2 LEU 96 - HE22 GLN 64 far 0 100 0 - 10.0-16.9 Violated in 2 structures by 0.07 A. Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 55 + HE22 GLN 64 far 0 95 0 - 7.6-11.0 HB3 LEU 118 + HE22 GLN 364 far 0 83 0 - 8.2-22.5 QB ALA 55 + HE22 GLN 364 far 0 95 0 - 9.9-19.3 Violated in 20 structures by 4.23 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.32: QG2 THR 56 + HE22 GLN 64 OK 32 100 33 100 3.5-6.8 1770=99, 919/1.7=78, 2229/2237=32, 2236/924=11 QG2 THR 56 - HE22 GLN 364 far 0 100 0 - 6.1-15.3 HG3 GLN 91 - HE22 GLN 364 far 0 100 0 - 6.8-13.0 HG3 GLN 91 - HE22 GLN 64 far 0 100 0 - 7.3-13.0 Violated in 15 structures by 0.96 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 far 16 89 18 - 3.9-8.6 QD1 LEU 68 + HE22 GLN 364 far 0 89 0 - 6.0-14.8 Violated in 20 structures by 2.28 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 9 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 99 2.2-3.6 4.0=65, 1.8/933=64, 3.0/935=49, 3.1/936=46...(12) HB2 LEU 65 - H LEU 365 far 0 99 0 - 5.7-12.5 QB ARG 46 - H LEU 65 far 0 63 0 - 6.0-10.1 QB ARG 70 - H LEU 65 far 0 68 0 - 7.5-9.5 QB ARG 46 - H LEU 365 far 0 63 0 - 8.9-17.9 HB3 GLU 81 - H LEU 365 far 0 95 0 - 9.0-16.9 HB3 GLU 81 - H LEU 65 far 0 95 0 - 9.3-20.5 QB ARG 70 - H LEU 365 far 0 68 0 - 9.6-12.4 HB2 LEU 93 - H LEU 65 far 0 78 0 - 9.8-13.4 Violated in 5 structures by 0.03 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 1 out of 7 assignments used, quality = 0.94: HB2 GLN 64 + H LEU 65 OK 94 97 98 99 2.1-4.3 4.3=99 HB VAL 88 - H LEU 65 poor 16 57 40 69 3.5-6.9 2.1/4235=67, 586/6.4=6 HB2 LEU 89 - H LEU 365 far 3 65 5 - 4.3-14.2 HB VAL 88 - H LEU 365 far 1 57 3 - 3.4-10.9 HB2 GLN 64 - H LEU 365 far 0 97 0 - 7.9-13.7 HG3 GLU 114 - H LEU 365 far 0 76 0 - 8.0-18.8 HB2 LEU 89 - H LEU 65 far 0 65 0 - 8.1-11.6 Violated in 2 structures by 0.02 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.53 A increased from 3.62 A): 1 out of 16 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 2.1-4.7 4.3=100 HB2 LEU 68 - H LEU 65 poor 19 85 30 73 3.9-7.0 ~2485=36, ~2378=36, 7.5/2478=18, ~166=9...(6) QB GLU 67 - H LEU 65 far 12 78 15 - 4.0-6.9 HB2 GLU 60 - H LEU 65 far 0 87 0 - 5.0-10.4 QB GLU 85 - H LEU 365 far 0 81 0 - 5.5-13.9 HB2 GLU 60 - H LEU 365 far 0 87 0 - 7.0-13.0 QG GLU 90 - H LEU 365 far 0 100 0 - 7.4-13.5 QB GLU 67 - H LEU 365 far 0 78 0 - 7.7-12.6 HB2 LEU 68 - H LEU 365 far 0 85 0 - 7.9-15.0 QB GLU 114 - H LEU 365 far 0 57 0 - 8.2-16.9 HB3 GLN 64 - H LEU 365 far 0 100 0 - 8.2-14.5 QG GLU 53 - H LEU 65 far 0 98 0 - 8.2-13.6 QB GLU 85 - H LEU 65 far 0 81 0 - 8.4-12.0 QB GLN 71 - H LEU 65 far 0 100 0 - 8.6-11.9 QG GLU 90 - H LEU 65 far 0 100 0 - 9.0-12.5 QB GLN 71 - H LEU 365 far 0 100 0 - 9.6-17.1 Violated in 5 structures by 0.03 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 3.1-3.6 4.0=82, 1.8/930=81, 3.0/935=56, 3.1/936=53...(16) HB3 LEU 65 - H LEU 365 far 0 100 0 - 4.5-12.1 HB3 LEU 89 - H LEU 365 far 0 87 0 - 5.9-14.0 HB3 LEU 86 - H LEU 365 far 0 95 0 - 8.7-13.1 HB3 LEU 89 - H LEU 65 far 0 87 0 - 8.8-11.8 Violated in 2 structures by 0.01 A. Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.87 A increased from 4.10 A): 1 out of 6 assignments used, quality = 0.95: QB ALA 63 + H LEU 65 OK 95 100 95 100 3.6-5.0 1697/201=85, 2.9/202=73, 1698=56, 2326/2340=53...(19) QB ALA 63 - H LEU 365 poor 12 100 30 41 3.5-8.1 5.9/2306=29, 5.9/938=9, 1698=8 QB ALA 117 - H LEU 365 far 0 65 0 - 8.2-15.5 QB ALA 117 - H LEU 65 far 0 65 0 - 8.3-15.3 HG3 ARG 70 - H LEU 65 far 0 81 0 - 8.3-13.2 Violated in 2 structures by 0.01 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.73 A increased from 3.51 A): 1 out of 8 assignments used, quality = 0.90: HG LEU 65 + H LEU 65 OK 90 100 90 100 1.5-4.3 2.1/936=67, 2.1/937=64, 2393=63, 3.0/930=62...(13) QD2 LEU 68 - H LEU 65 far 0 99 0 - 5.1-6.5 HG LEU 65 - H LEU 365 far 0 100 0 - 5.3-11.0 QD2 LEU 87 - H LEU 65 far 0 73 0 - 5.4-8.8 QD2 LEU 87 - H LEU 365 far 0 73 0 - 5.9-9.4 QD2 LEU 68 - H LEU 365 far 0 99 0 - 8.8-14.5 QG2 VAL 119 - H LEU 365 far 0 99 0 - 9.5-14.7 Violated in 1 structures by 0.03 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 11 assignments used, quality = 0.97: QD1 LEU 65 + H LEU 65 OK 97 100 98 100 1.7-4.1 2400=80, 2.1/935=71, 2.1/937=67, 3.1/930=62...(18) QD1 LEU 65 - H LEU 365 far 5 100 5 - 3.9-7.4 QD2 LEU 89 - H LEU 365 far 0 81 0 - 4.2-12.7 QD1 LEU 87 - H LEU 365 far 0 85 0 - 6.5-9.6 QD1 LEU 87 - H LEU 65 far 0 85 0 - 6.6-9.6 QD2 LEU 89 - H LEU 65 far 0 81 0 - 7.3-10.9 QD1 LEU 84 - H LEU 365 far 0 85 0 - 8.7-12.7 QD2 LEU 45 - H LEU 365 far 0 60 0 - 8.7-18.7 QD1 LEU 84 - H LEU 65 far 0 85 0 - 9.3-12.9 QD2 LEU 45 - H LEU 65 far 0 60 0 - 9.9-12.6 Violated in 1 structures by 0.01 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 1.1-3.6 2408=80, 2.1/935=75, 2.1/936=74, 3.1/930=65...(14) QD2 LEU 65 - H LEU 365 far 7 100 8 - 3.2-9.0 HG2 ARG 44 - H LEU 365 far 0 97 0 - 7.9-17.1 HG2 ARG 44 - H LEU 65 far 0 97 0 - 8.2-12.4 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 6 assignments used, quality = 0.94: QD2 LEU 62 + H LEU 65 OK 92 99 93 100 3.4-5.8 3.9/203=73, 2315=66, 3148/4235=65, 2261/936=59...(16) QD2 LEU 62 + H LEU 365 OK 32 99 35 93 4.1-7.8 2.1/2306=66, 2315=24, 4281/2400=22, 2374/2408=19...(11) HB3 ARG 44 - H LEU 65 far 0 90 0 - 7.4-12.8 HB3 ARG 44 - H LEU 365 far 0 90 0 - 7.7-18.1 QD1 LEU 73 - H LEU 65 far 0 100 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.72 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.88: HG2 GLN 64 + H LEU 65 OK 88 90 98 100 1.9-5.0 2340=90, 3.0/2344=76, 2339/201=72, 2329/207=42...(13) HA ARG 44 - H LEU 365 far 0 76 0 - 6.8-16.3 HG2 GLN 64 - H LEU 365 far 0 90 0 - 7.6-13.1 HA ARG 44 - H LEU 65 far 0 76 0 - 7.8-10.0 HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.6-11.1 Violated in 3 structures by 0.03 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.57 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.83: HD2 ARG 66 + H ARG 66 OK 83 87 95 100 1.7-4.7 3.2/941=88, 2.5/942=87, 1.8/2439=74, 2441=66...(17) HD2 ARG 66 - H ARG 366 far 11 87 13 - 3.5-10.0 HB3 PHE 92 - H ARG 66 far 0 83 0 - 5.5-10.4 HB3 PHE 92 - H ARG 366 far 0 83 0 - 6.6-11.3 Violated in 3 structures by 0.06 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 4 assignments used, quality = 0.95: QB ARG 66 + H ARG 66 OK 95 98 100 97 2.1-3.0 3.3=69, 2.1/942=45, 952/210=33, 3.2/940=23...(13) QB ARG 66 - H ARG 366 far 0 98 0 - 4.1-7.6 QB ALA 61 - H ARG 66 far 0 76 0 - 4.9-7.7 QB ALA 61 - H ARG 366 far 0 76 0 - 6.5-10.8 Violated in 2 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 10 assignments used, quality = 0.91: QG ARG 66 + H ARG 66 OK 91 99 93 100 1.3-4.0 2.1/941=83, 4.3=59, 2.5/940=43, 2.5/2439=39...(18) QG ARG 66 - H ARG 366 far 0 99 0 - 4.4-8.5 QB ALA 95 - H ARG 66 far 0 60 0 - 6.9-9.2 QB ALA 95 - H ARG 366 far 0 60 0 - 7.4-10.6 QB ALA 43 - H ARG 66 far 0 68 0 - 7.8-9.8 QB ALA 43 - H ARG 366 far 0 68 0 - 7.9-14.0 QG ARG 74 - H ARG 66 far 0 100 0 - 8.5-13.0 QG ARG 74 - H ARG 366 far 0 100 0 - 9.4-15.1 Violated in 2 structures by 0.03 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 4.14 A increased from 3.90 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 2.0-4.4 4.2=95, 3.1/946=58, 3.1/947=50, 933/4.6=46...(19) HB3 LEU 65 - H ARG 366 far 0 100 0 - 5.0-10.2 HB3 LEU 89 - H ARG 366 far 0 87 0 - 5.1-12.9 HB3 LEU 89 - H ARG 66 far 0 87 0 - 5.9-10.3 HB3 LEU 86 - H ARG 366 far 0 95 0 - 6.2-11.4 HB3 LEU 86 - H ARG 66 far 0 95 0 - 8.6-12.1 Violated in 1 structures by 0.01 A. Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 2 out of 4 assignments used, quality = 0.93: QG2 VAL 88 + H ARG 66 OK 90 100 90 100 1.4-4.0 4234/3.0=74, 3162=61, 3145/3.3=49, 2.1/945=40...(17) QG2 VAL 88 + H ARG 366 OK 26 100 38 70 2.3-7.9 3162=19, 2425/3.1=17, 2411/4.3=13, 2.1/945=13...(12) Violated in 1 structures by 0.00 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 4.61 A increased from 3.88 A): 2 out of 7 assignments used, quality = 0.92: QG1 VAL 88 + H ARG 66 OK 88 98 90 100 1.5-5.0 2.1/944=69, 2767=62, 2365/4.2=57, ~4234=57...(20) QG1 VAL 88 + H ARG 366 OK 28 98 35 82 1.9-8.4 4199/3.1=25, 2767=22, 2.1/944=20, 4198/4.3=17...(14) QD2 LEU 86 - H ARG 366 far 0 68 0 - 6.7-11.5 QD2 LEU 86 - H ARG 66 far 0 68 0 - 7.0-10.1 QD1 LEU 93 - H ARG 66 far 0 85 0 - 9.7-13.2 Violated in 3 structures by 0.04 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 11 assignments used, quality = 0.99: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 1.3-4.1 4.9=63, 2.1/947=61, 3.1/943=60, 4283/942=47...(18) QD1 LEU 65 - H ARG 366 far 10 100 10 - 3.9-6.7 QD1 LEU 87 - H ARG 366 far 2 85 3 - 4.3-7.1 QD2 LEU 89 - H ARG 366 far 0 81 0 - 4.6-12.0 QD1 LEU 87 - H ARG 66 far 0 85 0 - 4.7-7.7 QD2 LEU 89 - H ARG 66 far 0 81 0 - 5.8-10.2 QD1 LEU 84 - H ARG 366 far 0 85 0 - 7.1-10.3 QD1 LEU 84 - H ARG 66 far 0 85 0 - 7.4-10.6 QD2 LEU 45 - H ARG 366 far 0 60 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 65 + H ARG 66 OK 97 100 98 100 1.3-5.0 4.9=88, 2.1/946=85, 3.1/943=72, 937/4.6=54...(19) QD2 LEU 65 - H ARG 366 far 10 100 10 - 3.8-8.0 HG2 ARG 44 - H ARG 66 far 0 100 0 - 7.3-11.2 HG2 ARG 44 - H ARG 366 far 0 100 0 - 7.4-15.3 Violated in 3 structures by 0.03 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.50 A increased from 5.00 A): 1 out of 8 assignments used, quality = 0.58: QD2 LEU 62 + H ARG 66 OK 58 93 63 100 3.3-6.2 4207/945=59, 3148/944=58, 2261/946=53, 2366/4.2=49...(14) QD2 LEU 62 - H ARG 366 poor 17 93 23 80 4.5-7.6 4281/5.0=21, 4207/945=19, 2374/5.0=17, 3148/944=17...(9) HB3 ARG 44 - H ARG 66 far 0 76 0 - 6.3-12.2 HB3 ARG 44 - H ARG 366 far 0 76 0 - 6.4-16.3 QD1 LEU 73 - H ARG 66 far 0 98 0 - 7.5-10.0 QD1 LEU 73 - H ARG 366 far 0 98 0 - 8.2-10.4 Violated in 15 structures by 0.39 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 A increased from 4.71 A): 1 out of 7 assignments used, quality = 0.75: HD2 ARG 66 + H GLU 67 OK 75 89 85 100 1.4-5.0 3.2/952=91, 2.5/953=88, 1.8/2434=62, 2436=59...(17) HD2 ARG 66 - H GLU 367 far 2 89 3 - 5.3-10.7 HA CYS 69 - H GLU 367 lone 1 97 25 4 3.9-12.6 2556/957=3 HA CYS 69 - H GLU 67 far 0 97 0 - 6.2-7.4 HB2 PHE 92 - H GLU 367 far 0 100 0 - 8.8-14.5 HB2 PHE 92 - H GLU 67 far 0 100 0 - 9.1-13.4 HB2 CYS 49 - H GLU 367 far 0 71 0 - 9.5-20.4 Violated in 6 structures by 0.17 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.90: HG2 GLU 67 + H GLU 67 OK 90 100 90 100 1.7-4.0 2.5/951=78, 2472=74, 1.8/2468=55, 1363/3.0=51...(15) HG2 GLU 85 - H GLU 367 far 0 92 0 - 4.1-15.5 HG2 GLU 85 - H GLU 67 far 0 92 0 - 6.4-14.1 Violated in 5 structures by 0.11 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 18 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.1-2.6 2479=76, 2.5/950=38, 2.5/2468=27, 4.0/217=26...(18) QB GLU 85 - H GLU 367 far 3 100 3 - 3.2-12.6 HB3 GLN 64 - H GLU 67 far 0 87 0 - 4.9-7.1 QB GLN 71 - H GLU 67 far 0 87 0 - 5.4-8.6 QB GLU 85 - H GLU 67 far 0 100 0 - 5.9-11.7 HB2 PRO 112 - H GLU 367 far 0 71 0 - 6.8-13.9 QG GLU 90 - H GLU 367 far 0 89 0 - 6.9-14.4 HB2 PRO 112 - H GLU 67 far 0 71 0 - 7.1-12.7 QB GLN 71 - H GLU 367 far 0 87 0 - 7.6-14.3 HB3 GLN 64 - H GLU 367 far 0 87 0 - 8.3-14.1 QB GLU 67 - H GLU 367 far 0 100 0 - 8.6-11.7 QB GLN 59 - H GLU 367 far 0 95 0 - 8.7-13.3 HG3 MET 83 - H GLU 367 far 0 65 0 - 9.6-14.5 HB2 GLU 60 - H GLU 67 far 0 100 0 - 9.6-14.4 QB GLU 114 - H GLU 367 far 0 98 0 - 9.7-18.5 QB GLN 59 - H GLU 67 far 0 95 0 - 9.8-14.1 HG3 PRO 40 - H GLU 367 far 0 96 0 - 9.8-18.4 QG GLU 90 - H GLU 67 far 0 89 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 1 out of 6 assignments used, quality = 0.97: QB ARG 66 + H GLU 67 OK 97 98 100 99 1.8-3.6 3.8=66, 941/210=47, 2.1/953=47, 3.2/949=26...(16) QB ARG 66 - H GLU 367 far 0 98 0 - 5.3-8.1 QB ALA 61 - H GLU 67 far 0 76 0 - 6.8-9.5 QB ALA 61 - H GLU 367 far 0 76 0 - 7.4-12.5 HB2 LYS 80 - H GLU 367 far 0 100 0 - 7.6-16.0 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.3-18.3 Violated in 1 structures by 0.01 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 8 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 1.2-3.9 2.1/952=88, 4.5=77, 942/210=58, 2.5/949=48...(15) QG ARG 66 - H GLU 367 far 0 92 0 - 4.9-8.4 QB ALA 63 - H GLU 67 far 0 65 0 - 5.1-6.9 QG ARG 74 - H GLU 67 far 0 97 0 - 6.2-11.8 QB ALA 63 - H GLU 367 far 0 65 0 - 6.7-9.4 QG ARG 74 - H GLU 367 far 0 97 0 - 8.8-13.8 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.50 A increased from 4.89 A): 1 out of 8 assignments used, quality = 0.61: HB3 LEU 65 + H GLU 67 OK 61 98 63 100 4.6-6.0 4.2/210=82, 6.2/952=56, 6.2/214=53, 3.1/957=47...(13) HB3 LEU 89 - H GLU 367 far 9 71 13 - 4.4-14.8 HB3 LEU 65 - H GLU 367 far 5 98 5 - 4.7-11.7 HB3 LEU 86 - H GLU 367 far 0 83 0 - 6.8-12.3 HB3 LEU 89 - H GLU 67 far 0 71 0 - 7.0-12.1 HB3 LEU 86 - H GLU 67 far 0 83 0 - 9.7-12.2 Violated in 10 structures by 0.15 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: Violated in 20 structures by 4.88 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 1 out of 8 assignments used, quality = 0.28: QD2 LEU 87 + H GLU 67 OK 28 89 50 62 3.7-6.4 4226/3.6=51, 2463/951=11, 6.6/3164=9, 6.6/2762=4 QD2 LEU 68 - H GLU 67 poor 18 92 20 - 3.2-6.2 QD2 LEU 87 - H GLU 367 far 13 89 15 - 3.1-7.7 HG LEU 65 - H GLU 67 far 2 99 3 - 4.2-7.3 HG LEU 65 - H GLU 367 far 0 99 0 - 5.7-11.3 QD2 LEU 68 - H GLU 367 far 0 92 0 - 7.1-13.5 Violated in 11 structures by 0.35 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 1 out of 11 assignments used, quality = 0.55: QD1 LEU 65 + H GLU 67 OK 55 100 55 100 3.6-7.1 946/210=82, 3.1/954=69, 4283/953=67, 6.3/952=55...(13) QD1 LEU 84 - H GLU 367 poor 15 85 28 63 5.3-9.8 ~3008=61, 2413/4.4=3 QD1 LEU 87 - H GLU 367 poor 11 85 45 29 3.7-7.7 2427/3.9=14, 2413/4.4=9, 6.6/2762=5, 6.6/3164=3 QD1 LEU 65 - H GLU 367 far 7 100 8 - 5.0-8.2 QD1 LEU 87 - H GLU 67 far 4 85 5 - 4.8-8.0 QD1 LEU 84 - H GLU 67 far 2 85 3 - 5.7-10.0 QD2 LEU 89 - H GLU 367 far 2 81 3 - 4.7-14.2 QD2 LEU 45 - H GLU 367 far 0 60 0 - 7.5-17.2 QD2 LEU 89 - H GLU 67 far 0 81 0 - 8.0-12.2 Violated in 11 structures by 0.33 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 6 assignments used, quality = 0.94: H CYS 69 + H LEU 68 OK 94 100 100 94 2.0-2.9 4.6=39, 987/3.7=39, 4.7/971=28, 4.7/970=26...(13) H GLU 60 - H ALA 416 far 3 62 5 - 2.9-8.7 H GLU 60 - H ALA 116 far 0 62 0 - 6.8-10.0 H GLN 105 - H ALA 116 far 0 61 0 - 7.3-11.5 H GLN 105 - H ALA 416 far 0 61 0 - 7.6-21.2 H CYS 69 - H LEU 368 far 0 100 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 14 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.0-3.6 3.6=100 HA GLU 60 - H ALA 416 poor 17 69 25 - 3.4-10.5 HA2 GLY 57 - H ALA 416 far 7 70 10 - 3.4-13.7 HA ALA 117 - H ALA 116 far 0 42 0 - 4.6-5.6 HA ALA 117 - H ALA 416 far 0 42 0 - 6.1-15.8 HA LEU 118 - H ALA 116 far 0 48 0 - 6.5-7.4 HA GLU 67 - H LEU 368 far 0 100 0 - 7.7-12.5 HA GLU 53 - H ALA 416 far 0 56 0 - 7.8-17.8 HA2 GLY 57 - H ALA 116 far 0 70 0 - 8.3-12.0 HA GLU 60 - H ALA 116 far 0 69 0 - 8.7-11.5 HA LEU 86 - H LEU 68 far 0 71 0 - 9.0-12.1 HA LEU 86 - H LEU 368 far 0 71 0 - 9.0-15.5 HA GLU 60 - H LEU 368 far 0 99 0 - 9.4-14.5 HA GLU 60 - H LEU 68 far 0 99 0 - 9.5-14.3 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 2.6-2.9 2.9=100 HA GLU 114 - H ALA 116 far 2 69 3 - 3.7-5.4 HA TYR 52 - H ALA 416 far 0 49 0 - 4.3-13.9 HA GLU 85 - H LEU 368 far 0 99 0 - 4.6-13.5 HA LEU 96 - H ALA 416 far 0 64 0 - 5.9-12.1 HD2 PRO 58 - H ALA 416 far 0 65 0 - 5.9-12.1 HD2 PRO 58 - H ALA 116 far 0 65 0 - 6.5-10.8 HA ALA 63 - H LEU 368 far 0 78 0 - 6.7-10.3 HA LEU 96 - H ALA 116 far 0 64 0 - 6.8-11.2 HA ALA 63 - H LEU 68 far 0 78 0 - 6.8-8.8 HA GLU 114 - H ALA 416 far 0 69 0 - 7.2-17.7 HA ALA 63 - H ALA 116 far 0 49 0 - 7.2-12.9 HA GLU 85 - H LEU 68 far 0 99 0 - 7.3-11.8 HA ALA 63 - H ALA 416 far 0 49 0 - 8.6-13.3 HA TYR 52 - H ALA 116 far 0 49 0 - 9.7-12.6 HA LEU 68 - H LEU 368 far 0 96 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 1 out of 8 assignments used, quality = 0.98: H GLU 67 + H LEU 68 OK 98 100 100 99 1.8-2.9 217=85, 951/4.0=47, 950/2477=25, 2468/2476=23...(15) QE PHE 47 - H LEU 368 far 2 73 3 - 3.5-11.2 QE PHE 47 - H LEU 68 far 2 73 3 - 3.8-5.5 HZ2 TRP 72 - H LEU 368 far 0 63 0 - 4.5-11.9 HH2 TRP 72 - H LEU 368 far 0 100 0 - 5.5-10.0 HH2 TRP 72 - H LEU 68 far 0 100 0 - 7.2-9.4 HZ2 TRP 72 - H LEU 68 far 0 63 0 - 7.3-10.2 H GLU 67 - H LEU 368 far 0 100 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 1.6-4.3 162/2.9=83, 1688/982=81, ~117=58, ~176=55...(19) QE PHE 92 - H ALA 416 far 7 98 8 - 4.3-11.0 HD2 HIS 51 - H ALA 416 far 0 81 0 - 6.3-18.0 HD2 HIS 51 - H ALA 116 far 0 81 0 - 9.1-16.5 Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 5.02 A increased from 4.73 A): 1 out of 11 assignments used, quality = 0.92: QD PHE 92 + H ALA 116 OK 92 100 93 100 2.0-5.4 1687/982=86, 2.2/964=78, ~162=57, ~1657=53...(11) HE22 GLN 59 - H ALA 416 poor 19 99 23 84 3.5-10.0 856/2.9=49, ~850=34, ~1658=21, ~844=16...(9) HE22 GLN 59 - H ALA 116 poor 18 99 23 81 4.3-10.6 856/2.9=37, ~850=31, ~1658=23, 857/978=19...(8) QD PHE 92 - H ALA 416 far 10 100 10 - 3.8-11.1 H LEU 96 - H ALA 416 far 9 95 10 - 3.5-13.6 H LEU 96 - H ALA 116 far 0 95 0 - 6.1-9.7 HE22 GLN 107 - H ALA 116 far 0 78 0 - 8.1-11.6 H PHE 50 - H LEU 68 far 0 40 0 - 8.1-11.1 H PHE 50 - H LEU 368 far 0 40 0 - 9.0-18.2 H PHE 50 - H ALA 416 far 0 65 0 - 9.1-17.6 QD PHE 92 - H LEU 68 far 0 71 0 - 9.6-12.2 Violated in 3 structures by 0.04 A. Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 15 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 99 100 100 99 3.3-3.6 3.6=85, 2.1/982=68, 3.0/565=56, 5.0/1662=21...(13) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.4-2.9 3.0=100 HA LEU 65 - H LEU 68 poor 11 53 45 44 3.3-4.6 2485/4.5=29, 2387/4.6=9, 5.4/2446=8, 166/980=7 HA GLN 59 - H ALA 116 far 0 87 0 - 4.1-7.1 HA ALA 116 - H ALA 416 far 0 95 0 - 6.0-12.6 HA GLN 59 - H ALA 416 far 0 87 0 - 6.2-9.6 HA LEU 89 - H ALA 116 far 0 100 0 - 6.3-8.6 HA ALA 115 - H ALA 416 far 0 100 0 - 6.9-17.1 HA GLN 82 - H LEU 368 far 0 61 0 - 7.0-19.3 HA LEU 89 - H LEU 368 far 0 72 0 - 7.7-16.8 HA LEU 89 - H ALA 416 far 0 100 0 - 8.0-15.9 HA LEU 65 - H ALA 416 far 0 83 0 - 8.7-15.8 HA LEU 65 - H LEU 368 far 0 53 0 - 8.9-14.0 HA LEU 89 - H LEU 68 far 0 72 0 - 9.4-12.0 QA GLY 106 - H ALA 416 far 0 93 0 - 9.8-22.8 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): 3 out of 10 assignments used, quality = 0.91: HA CYS 69 + H LEU 68 OK 78 78 100 100 4.7-5.4 2.9/959=98, 6.4=64, 6.3/971=52, 6.3/970=50...(7) HD2 ARG 66 + H LEU 68 OK 50 100 55 91 3.0-6.9 949/963=64, 184/6.5=43, 7.2/973=40, 2441/8.0=29 HB2 PHE 92 + H ALA 116 OK 20 69 38 78 4.0-7.4 4.4/964=32, 2.4/965=30, 385/3805=26, 2277/2305=16...(6) HB2 PHE 92 - H ALA 416 far 7 69 10 - 5.3-14.6 HD2 ARG 66 - H LEU 368 far 2 100 3 - 5.7-11.5 HA CYS 69 - H LEU 368 far 0 78 0 - 6.2-14.1 HD2 ARG 66 - H ALA 116 far 0 71 0 - 8.5-17.1 HB2 CYS 49 - H LEU 68 far 0 95 0 - 8.8-13.0 HD2 ARG 66 - H ALA 416 far 0 71 0 - 9.4-18.1 HE2 LYS 80 - H LEU 368 far 0 95 0 - 10.0-20.9 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.00 A increased from 3.55 A): 1 out of 13 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 1.9-4.2 809/2.9=79, 2534=79, 2.1/971=77, 2.1/2528=50...(11) QD2 LEU 87 - H LEU 68 far 8 60 13 - 3.5-7.0 QG2 VAL 119 - H ALA 116 far 6 65 10 - 3.0-6.5 QD2 LEU 87 - H LEU 368 far 3 60 5 - 3.5-9.0 HG LEU 65 - H LEU 68 far 0 99 0 - 5.5-7.4 QG2 VAL 119 - H ALA 416 far 0 65 0 - 6.4-11.5 HG LEU 65 - H ALA 416 far 0 70 0 - 7.3-14.1 HG LEU 65 - H LEU 368 far 0 99 0 - 8.6-13.4 HG LEU 65 - H ALA 116 far 0 70 0 - 8.8-12.2 QD2 LEU 68 - H LEU 368 far 0 100 0 - 9.6-14.5 QD2 LEU 68 - H ALA 416 far 0 72 0 - 9.6-17.7 Violated in 3 structures by 0.03 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 68 + H LEU 68 OK 89 99 90 100 1.5-3.6 2.1/970=63, 2514=62, 195/2.9=54, 2.1/2528=43...(14) QD1 LEU 68 - H ALA 416 far 0 70 0 - 7.6-15.8 QD1 LEU 68 - H LEU 368 far 0 99 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.71 A increased from 3.49 A): 1 out of 16 assignments used, quality = 0.90: HB3 LEU 68 + H LEU 68 OK 90 90 100 100 2.2-3.7 3.7=100 QB ALA 117 - H ALA 116 far 7 68 10 - 3.8-4.8 HB2 LEU 96 - H ALA 416 far 0 64 0 - 4.2-14.9 HB2 ARG 44 - H LEU 368 far 0 60 0 - 4.5-16.4 QB ALA 117 - H ALA 416 far 0 68 0 - 5.3-14.5 QB ALA 63 - H ALA 416 far 0 56 0 - 5.3-11.0 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.7-8.8 QB ALA 63 - H ALA 116 far 0 56 0 - 5.7-11.1 HB2 ARG 44 - H LEU 68 far 0 60 0 - 5.8-9.9 HB2 LEU 96 - H ALA 116 far 0 64 0 - 5.8-10.5 QB ALA 63 - H LEU 368 far 0 87 0 - 6.5-9.9 QB ALA 63 - H LEU 68 far 0 87 0 - 6.8-8.5 HB3 LEU 68 - H LEU 368 far 0 90 0 - 8.2-15.9 HG3 ARG 70 - H LEU 368 far 0 100 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.88 A increased from 3.11 A): 1 out of 29 assignments used, quality = 0.73: QB GLU 67 + H LEU 68 OK 73 73 100 99 1.9-3.8 4.0=90, 3.3/963=59, 2.5/2476=39, 2.5/2477=38...(12) HB2 GLU 60 - H ALA 416 poor 11 38 30 - 1.5-10.6 HB3 PRO 58 - H ALA 116 far 7 48 15 - 3.6-8.3 HB2 PRO 112 - H ALA 116 far 2 72 3 - 4.1-5.7 QB GLN 59 - H ALA 116 far 2 65 3 - 3.8-7.4 QB GLN 59 - H ALA 416 far 0 65 0 - 4.3-9.8 QB GLU 114 - H ALA 116 far 0 59 0 - 4.4-5.6 HB2 LEU 118 - H ALA 116 far 0 48 0 - 4.6-7.3 QB GLU 85 - H LEU 368 far 0 71 0 - 5.2-13.6 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.2-7.3 QB GLN 105 - H ALA 416 far 0 72 0 - 7.0-20.9 HG2 PRO 109 - H ALA 416 far 0 69 0 - 7.3-19.7 HB3 PRO 58 - H ALA 416 far 0 48 0 - 7.3-9.9 QB GLU 67 - H LEU 368 far 0 73 0 - 7.3-12.3 QB PRO 75 - H LEU 368 far 0 98 0 - 7.3-14.7 QB GLU 85 - H LEU 68 far 0 71 0 - 7.4-12.3 HB2 PRO 112 - H ALA 416 far 0 72 0 - 7.6-13.0 QB GLN 105 - H ALA 116 far 0 72 0 - 7.7-11.8 HB2 PRO 112 - H LEU 368 far 0 100 0 - 8.1-14.9 QB GLU 114 - H ALA 416 far 0 59 0 - 8.1-17.2 HG3 PRO 98 - H ALA 416 far 0 71 0 - 8.4-20.7 QB PRO 75 - H LEU 68 far 0 98 0 - 8.5-13.4 HB2 PRO 112 - H LEU 68 far 0 100 0 - 8.6-13.4 HG3 PRO 97 - H ALA 416 far 0 72 0 - 8.8-15.7 QB GLU 85 - H ALA 116 far 0 44 0 - 9.3-13.0 QB GLN 59 - H LEU 368 far 0 96 0 - 9.4-13.5 HB2 LEU 118 - H ALA 416 far 0 48 0 - 9.4-19.8 HB2 GLU 60 - H ALA 116 far 0 38 0 - 9.5-13.1 HB2 GLU 60 - H LEU 68 far 0 63 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.72 A increased from 3.78 A): 1 out of 24 assignments used, quality = 0.60: HG LEU 118 + H ALA 116 OK 60 64 100 95 3.2-4.8 3913/565=58, 1293/533=47, 3888/3.6=45, 6.9/1693=27...(7) HB2 LEU 93 - H ALA 416 far 10 58 18 - 1.7-18.2 HB3 GLU 81 - H LEU 368 far 5 99 5 - 4.8-18.4 HB2 LEU 93 - H ALA 116 far 3 58 5 - 4.7-10.4 HB2 LEU 65 - H LEU 68 far 2 100 3 - 4.8-6.4 HB3 GLU 113 - H ALA 416 far 2 36 5 - 4.4-16.8 HB3 GLU 113 - H ALA 116 far 2 36 5 - 4.9-6.5 HB VAL 104 - H ALA 116 far 1 56 3 - 4.9-8.2 QB ARG 46 - H LEU 68 far 0 76 0 - 5.1-7.7 HB3 GLU 81 - H LEU 68 far 0 99 0 - 5.5-20.3 HB VAL 104 - H ALA 416 far 0 56 0 - 6.3-18.3 HB3 GLN 101 - H ALA 416 far 0 72 0 - 6.8-17.6 HB2 LEU 65 - H ALA 416 far 0 72 0 - 7.2-13.8 HG LEU 118 - H ALA 416 far 0 64 0 - 7.4-17.4 HB3 GLN 101 - H ALA 116 far 0 72 0 - 7.6-12.7 HB2 GLU 53 - H ALA 416 far 0 42 0 - 8.0-19.1 HG LEU 122 - H ALA 116 far 0 64 0 - 8.6-10.8 HB3 GLU 113 - H LEU 368 far 0 60 0 - 8.7-17.1 HB2 LEU 65 - H ALA 116 far 0 72 0 - 8.8-13.7 HB2 ARG 74 - H LEU 68 far 0 68 0 - 9.0-14.0 QB ARG 123 - H ALA 116 far 0 42 0 - 9.2-12.1 QB ARG 46 - H LEU 368 far 0 76 0 - 9.3-18.0 HB2 LEU 65 - H LEU 368 far 0 100 0 - 9.6-14.3 HB3 GLU 113 - H LEU 68 far 0 60 0 - 9.9-18.4 Violated in 3 structures by 0.01 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 4.30 A increased from 3.82 A): 2 out of 23 assignments used, quality = 0.71: HA GLU 113 + H ALA 116 OK 63 65 98 99 3.1-4.4 1623/2.9=50, 575/533=44, 2.9/544=43, 3824=39...(12) HA ARG 66 + H LEU 68 OK 21 44 50 94 3.1-5.2 3.6/217=46, 5.3/976=40, 6.5=29, 4158/4.6=23...(12) HD3 PRO 58 - H ALA 416 far 2 97 3 - 4.3-11.1 HA GLU 113 - H ALA 416 far 2 65 3 - 4.2-14.2 HA GLU 81 - H LEU 368 far 0 69 0 - 5.0-16.1 HA ARG 48 - H LEU 368 far 0 68 0 - 5.3-16.9 HD3 PRO 112 - H LEU 368 far 0 55 0 - 5.8-16.8 HD3 PRO 112 - H ALA 116 far 0 85 0 - 6.3-7.8 HD3 PRO 58 - H ALA 116 far 0 97 0 - 6.3-10.6 HA VAL 104 - H ALA 116 far 0 63 0 - 6.3-9.6 HD3 PRO 98 - H ALA 416 far 0 97 0 - 6.4-18.4 HD2 PRO 97 - H ALA 416 far 0 99 0 - 7.0-13.7 HA GLU 81 - H LEU 68 far 0 69 0 - 7.2-18.9 HA ARG 66 - H LEU 368 far 0 44 0 - 7.3-11.4 HA GLU 54 - H ALA 416 far 0 99 0 - 7.9-17.6 HA ARG 48 - H LEU 68 far 0 68 0 - 8.0-10.2 HA2 GLY 110 - H ALA 116 far 0 99 0 - 8.5-10.3 HA VAL 104 - H ALA 416 far 0 63 0 - 8.7-20.0 HD2 PRO 97 - H ALA 116 far 0 99 0 - 8.8-12.9 HA GLU 113 - H LEU 368 far 0 40 0 - 9.4-16.3 HA ARG 66 - H ALA 116 far 0 71 0 - 9.6-15.2 HD3 PRO 112 - H LEU 68 far 0 55 0 - 9.6-13.4 HA GLU 113 - H LEU 68 far 0 40 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.77 A increased from 3.35 A): 1 out of 29 assignments used, quality = 0.45: QB GLU 67 + H LEU 68 OK 45 46 100 98 1.9-3.8 4.0=82, 3.3/217=39, 2.5/2476=33, 2.5/2477=28...(10) HB2 GLU 60 - H ALA 416 poor 19 63 30 - 1.5-10.6 HB3 PRO 58 - H ALA 116 far 6 76 8 - 3.6-8.3 QB GLN 59 - H ALA 116 far 2 96 3 - 3.8-7.4 HB2 PRO 112 - H ALA 116 far 0 100 0 - 4.1-5.7 QB GLN 59 - H ALA 416 far 0 96 0 - 4.3-9.8 QB GLU 114 - H ALA 116 far 0 90 0 - 4.4-5.6 HB2 LEU 118 - H ALA 116 far 0 76 0 - 4.6-7.3 QB GLU 85 - H LEU 368 far 0 44 0 - 5.2-13.6 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.2-7.3 QB GLN 105 - H ALA 416 far 0 100 0 - 7.0-20.9 HG2 PRO 109 - H ALA 416 far 0 99 0 - 7.3-19.7 HB3 PRO 58 - H ALA 416 far 0 76 0 - 7.3-9.9 QB GLU 67 - H LEU 368 far 0 46 0 - 7.3-12.3 QB PRO 75 - H LEU 368 far 0 68 0 - 7.3-14.7 QB GLU 85 - H LEU 68 far 0 44 0 - 7.4-12.3 HB2 PRO 112 - H ALA 416 far 0 100 0 - 7.6-13.0 QB GLN 105 - H ALA 116 far 0 100 0 - 7.7-11.8 HB2 PRO 112 - H LEU 368 far 0 72 0 - 8.1-14.9 QB GLU 114 - H ALA 416 far 0 90 0 - 8.1-17.2 HG3 PRO 98 - H ALA 416 far 0 100 0 - 8.4-20.7 QB PRO 75 - H LEU 68 far 0 68 0 - 8.5-13.4 HB2 PRO 112 - H LEU 68 far 0 72 0 - 8.6-13.4 HG3 PRO 97 - H ALA 416 far 0 100 0 - 8.8-15.7 QB GLU 85 - H ALA 116 far 0 71 0 - 9.3-13.0 QB GLN 59 - H LEU 368 far 0 65 0 - 9.4-13.5 HB2 LEU 118 - H ALA 416 far 0 76 0 - 9.4-19.8 HB2 GLU 60 - H ALA 116 far 0 63 0 - 9.5-13.1 HB2 GLU 60 - H LEU 68 far 0 38 0 - 9.7-15.6 Violated in 2 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 0 out of 10 assignments used, quality = 0.00: QD2 LEU 62 + H ALA 116 far 2 100 3 - 5.1-7.4 HB3 ARG 44 + H LEU 68 far 0 62 0 - 5.6-10.0 HB3 ARG 44 + H LEU 368 far 0 62 0 - 6.0-17.4 QD2 LEU 62 + H ALA 416 far 0 100 0 - 6.2-8.5 QD2 LEU 62 + H LEU 68 far 0 71 0 - 6.7-9.4 QD1 LEU 73 + H LEU 68 far 0 72 0 - 7.0-9.9 QD1 LEU 73 + H LEU 368 far 0 72 0 - 7.7-9.7 QD2 LEU 62 + H LEU 368 far 0 71 0 - 7.8-10.8 Violated in 20 structures by 0.60 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 5.50 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 62 + H ALA 116 OK 91 96 95 100 2.8-5.6 1619/2.9=94, 3885/3.0=84, 1288/565=77, 1299/533=73...(11) QD1 LEU 62 - H ALA 416 far 5 96 5 - 5.3-7.4 QD1 LEU 62 - H LEU 68 far 0 65 0 - 7.5-10.6 QD1 LEU 62 - H LEU 368 far 0 65 0 - 8.1-12.3 Violated in 5 structures by 0.08 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 0 out of 16 assignments used, quality = 0.00: QD1 LEU 65 + H LEU 68 far 7 72 10 - 4.6-7.0 QD1 LEU 87 + H LEU 68 far 0 62 0 - 4.9-8.1 QD1 LEU 87 + H LEU 368 far 0 62 0 - 5.0-9.7 QD1 LEU 84 + H LEU 368 far 0 62 0 - 5.2-11.3 QD2 LEU 89 + H ALA 116 far 0 90 0 - 5.4-7.2 QD2 LEU 89 + H LEU 368 far 0 59 0 - 5.7-16.0 QD1 LEU 65 + H ALA 116 far 0 100 0 - 6.1-9.5 QD1 LEU 84 + H LEU 68 far 0 62 0 - 6.6-10.4 QD2 LEU 89 + H ALA 416 far 0 90 0 - 6.6-15.3 QD1 LEU 65 + H ALA 416 far 0 100 0 - 7.3-10.0 QD1 LEU 65 + H LEU 368 far 0 72 0 - 7.4-10.3 QD2 LEU 45 + H LEU 368 far 0 46 0 - 8.3-19.2 QD2 LEU 45 + H LEU 68 far 0 46 0 - 9.0-11.5 QD2 LEU 89 + H LEU 68 far 0 59 0 - 9.6-11.9 Violated in 17 structures by 0.48 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 1 out of 13 assignments used, quality = 0.59: QD2 LEU 68 + H LEU 68 OK 59 66 90 99 1.9-4.2 809/2.9=73, 4.5=62, 2.1/2514=49, 2.1/2528=37...(11) QG2 VAL 119 - H ALA 116 far 7 100 8 - 3.0-6.5 QD2 LEU 87 - H LEU 68 far 4 51 8 - 3.5-7.0 QD2 LEU 87 - H LEU 368 far 3 51 5 - 3.5-9.0 HG LEU 65 - H LEU 68 far 0 72 0 - 5.5-7.4 QG2 VAL 119 - H ALA 416 far 0 100 0 - 6.4-11.5 HG LEU 65 - H ALA 416 far 0 100 0 - 7.3-14.1 HG LEU 65 - H LEU 368 far 0 72 0 - 8.6-13.4 HG LEU 65 - H ALA 116 far 0 100 0 - 8.8-12.2 QD2 LEU 68 - H LEU 368 far 0 66 0 - 9.6-14.5 QD2 LEU 68 - H ALA 416 far 0 97 0 - 9.6-17.7 Violated in 5 structures by 0.05 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 10 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.3 2.9=100 QB ALA 116 - H ALA 416 far 2 100 3 - 3.2-9.9 HG3 GLN 91 - H LEU 68 far 0 38 0 - 5.8-10.1 HG3 GLN 91 - H ALA 416 far 0 63 0 - 7.0-14.6 HB2 LEU 73 - H LEU 368 far 0 70 0 - 8.0-11.5 HG3 GLN 91 - H LEU 368 far 0 38 0 - 8.1-13.3 HG3 GLN 91 - H ALA 116 far 0 63 0 - 8.3-12.7 HB2 LEU 73 - H LEU 68 far 0 70 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 1 out of 11 assignments used, quality = 0.99: QB ALA 115 + H ALA 116 OK 99 100 100 99 1.9-2.8 1691=88, 2.9/565=53, 2.1/966=30, 1688/964=23...(15) HG LEU 62 - H ALA 116 far 0 99 0 - 3.9-7.4 QB ALA 115 - H ALA 416 far 0 100 0 - 4.3-13.0 HG LEU 62 - H ALA 416 far 0 99 0 - 7.9-10.9 HG LEU 62 - H LEU 368 far 0 69 0 - 8.2-14.6 HG LEU 62 - H LEU 68 far 0 69 0 - 8.6-11.8 HB3 LEU 45 - H LEU 368 far 0 66 0 - 9.1-22.0 QB ALA 115 - H LEU 368 far 0 71 0 - 9.7-17.3 HB3 LEU 45 - H LEU 68 far 0 66 0 - 9.9-12.4 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 2.2-3.7 3.7=100 QB ALA 117 - H ALA 116 far 10 100 10 - 3.8-4.8 HB2 LEU 96 - H ALA 416 far 0 83 0 - 4.2-14.9 HB2 ARG 44 - H LEU 368 far 0 49 0 - 4.5-16.4 QB ALA 117 - H ALA 416 far 0 100 0 - 5.3-14.5 QB ALA 63 - H ALA 416 far 0 71 0 - 5.3-11.0 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.7-8.8 QB ALA 63 - H ALA 116 far 0 71 0 - 5.7-11.1 HB2 ARG 44 - H LEU 68 far 0 49 0 - 5.8-9.9 HB2 LEU 96 - H ALA 116 far 0 83 0 - 5.8-10.5 QB ALA 63 - H LEU 368 far 0 44 0 - 6.5-9.9 HB3 LYS 80 - H LEU 368 far 0 42 0 - 6.6-18.3 QB ALA 63 - H LEU 68 far 0 44 0 - 6.8-8.5 HB3 LYS 80 - H LEU 68 far 0 42 0 - 8.1-18.1 HB3 LEU 68 - H LEU 368 far 0 68 0 - 8.2-15.9 HG3 ARG 70 - H LEU 368 far 0 71 0 - 8.2-12.1 Violated in 0 structures by 0.00 A. Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.93: HB2 CYS 69 + H CYS 69 OK 93 96 100 97 2.2-3.5 2552=70, 1.8/986=67, 2551/194=33, 6.0/987=20...(9) HD3 ARG 44 - H CYS 69 far 6 85 8 - 3.2-7.5 HD3 ARG 44 - H CYS 369 far 0 85 0 - 4.5-14.4 HB2 CYS 69 - H CYS 369 far 0 96 0 - 5.4-10.6 HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.4-10.6 Violated in 3 structures by 0.01 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.75 A increased from 3.53 A): 1 out of 4 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 100 2.1-3.6 2545=86, 1.8/984=79, 4.7/198=37, 311/91=30...(10) HB3 CYS 69 - H CYS 369 far 0 99 0 - 5.3-11.3 HG2 PRO 112 - H CYS 369 far 0 78 0 - 7.6-12.7 HG2 PRO 112 - H CYS 69 far 0 78 0 - 8.6-12.1 Violated in 1 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 14 assignments used, quality = 0.55: HB2 LEU 68 + H CYS 69 OK 55 57 100 97 2.5-3.9 4.1=79, 3.7/959=53, 6.0/984=23, 6.0/986=23...(9) QB GLU 67 - H CYS 69 far 2 97 3 - 3.9-5.3 QB GLN 71 - H CYS 69 far 0 99 0 - 4.2-6.6 HB3 GLN 64 - H CYS 69 far 0 99 0 - 5.1-9.6 QB GLU 67 - H CYS 369 far 0 97 0 - 5.6-11.3 QB GLU 85 - H CYS 369 far 0 97 0 - 6.5-12.3 QB GLU 85 - H CYS 69 far 0 97 0 - 7.1-10.6 QG GLU 90 - H CYS 369 far 0 99 0 - 7.8-15.0 QG GLU 90 - H CYS 69 far 0 99 0 - 7.9-10.6 QB GLN 71 - H CYS 369 far 0 99 0 - 9.5-13.2 HB3 GLN 64 - H CYS 369 far 0 99 0 - 9.6-15.3 HG3 PRO 40 - H CYS 369 far 0 78 0 - 9.7-18.7 HG3 MET 83 - H CYS 69 far 0 89 0 - 9.7-12.8 QB GLN 59 - H CYS 369 far 0 76 0 - 9.9-13.9 Violated in 1 structures by 0.01 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 2 out of 4 assignments used, quality = 0.75: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.5=100 HD3 ARG 70 + H ARG 70 OK 21 78 28 99 2.5-6.1 3.2/989=70, 3.0/2607=49, 273/222=38, 6.1=28...(14) HD3 ARG 70 - H ARG 370 far 8 78 10 - 2.6-7.1 HA CYS 69 - H ARG 370 far 0 68 0 - 6.2-11.3 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 10 assignments used, quality = 0.87: QB ARG 70 + H ARG 70 OK 87 89 100 98 2.1-2.6 3.3=88, 276/222=34, 2.5/2607=31, ~1193=15...(15) HB2 GLU 81 - H ARG 70 far 0 87 0 - 4.4-14.6 QG PRO 75 - H ARG 370 far 0 98 0 - 4.6-9.2 QB ARG 70 - H ARG 370 far 0 89 0 - 4.7-7.5 QG PRO 75 - H ARG 70 far 0 98 0 - 5.5-8.9 HB2 GLU 81 - H ARG 370 far 0 87 0 - 6.1-15.1 QB GLU 76 - H ARG 370 far 0 100 0 - 7.9-11.9 QB GLU 76 - H ARG 70 far 0 100 0 - 8.2-12.1 QB GLN 82 - H ARG 70 far 0 100 0 - 9.1-12.0 QB GLN 82 - H ARG 370 far 0 100 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 5.03 A increased from 4.03 A): 4 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + H ARG 70 OK 98 100 100 98 1.6-5.2 2560/2544=42, 2563/2551=42, 3094/136=33, 2574/2607=31...(16) ?HB3 LEU 73 + H ARG 70 OK 82 95 98 88 4.5-5.2 209/136=59, 2556/3.5=32, 2563/2551=24, 205/195=23...(8) QD1 LEU 84 + H ARG 370 OK 44 100 45 98 3.6-7.3 4322/4.6=64, 2.3/4249=63, 2574/2607=38, 2573/3.3=29...(12) QD1 LEU 87 + H ARG 370 OK 40 100 60 67 3.3-6.2 3117/4249=40, 2573/3.3=13, 2570/6.0=10, 2567/6.0=8...(12) QD1 LEU 84 - H ARG 70 poor 17 100 38 45 3.8-6.3 2.3/4249=12, 1933/991=10, 205/195=5, 2567/2597=4...(12) ?HB3 LEU 73 - H ARG 370 poor 8 95 28 32 3.5-9.3 2570/6.0=11, 2567/6.0=10, 2572/5.0=6, 2573/3.3=6 QD1 LEU 65 - H ARG 70 far 5 95 5 - 5.0-7.9 QD1 LEU 65 - H ARG 370 far 0 95 0 - 6.7-10.8 QD2 LEU 89 - H ARG 370 far 0 100 0 - 9.3-13.5 QD2 LEU 89 - H ARG 70 far 0 100 0 - 9.3-11.9 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 5.35 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.97: ?HB3 LEU 73 + H ARG 70 OK 97 100 98 100 4.5-5.2 208/136=89, 2559/2544=88, 2564/2551=88, 1904/3.0=56...(9) ?HB3 LEU 73 - H ARG 370 poor 10 100 28 37 3.5-9.3 1899/6.0=13, 1897/4249=11, 1904/3.0=8, 1897/5.0=6...(6) QD2 LEU 68 - H ARG 70 far 2 73 3 - 4.0-7.6 QD2 LEU 68 - H ARG 370 far 0 73 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 5.22 A increased from 4.64 A): 2 out of 4 assignments used, quality = 0.86: ?HB3 LEU 73 + H ARG 70 OK 71 99 98 73 4.5-5.2 2554/3.5=51, 2561/2551=26, 2557/2544=26 QG2 VAL 88 + H ARG 70 OK 52 100 63 83 3.2-5.9 2561/2551=48, 2557/2544=45, 2554/3.5=23, 316/98=13 QG2 VAL 88 - H ARG 370 far 5 100 5 - 5.0-7.4 Violated in 0 structures by 0.00 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + H ARG 74 far 0 100 0 - 5.4-6.9 HD3 ARG 78 + H ARG 74 far 0 100 0 - 6.2-10.3 HB3 TRP 72 + H ARG 374 far 0 100 0 - 9.4-11.9 Violated in 20 structures by 1.14 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.72 A increased from 3.50 A): 2 out of 7 assignments used, quality = 0.82: HD3 PRO 75 + H ARG 74 OK 60 68 95 93 1.2-3.9 1.8/2706=47, 4.8=46, 2.2/995=20, 2703/290=15...(14) QD ARG 74 + H ARG 74 OK 55 98 60 94 3.0-4.8 1270/3.9=51, 5.1=39, ~1265=35, 2669/289=17...(13) HD3 PRO 75 - H ARG 374 poor 19 68 28 - 2.9-6.1 HD2 ARG 70 - H ARG 374 far 9 73 13 - 3.3-7.9 HD2 ARG 70 - H ARG 74 far 0 73 0 - 4.6-6.8 QD ARG 74 - H ARG 374 far 0 98 0 - 5.7-10.3 HD2 ARG 44 - H ARG 74 far 0 81 0 - 7.4-10.6 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 3 out of 9 assignments used, quality = 0.58: QG PRO 75 + H ARG 374 OK 28 98 53 55 2.4-4.9 2.2/2706=18, 4.8/292=17, 2.2/2704=16, 1731/1739=6...(8) QG PRO 75 + H ARG 74 OK 25 98 28 93 3.2-5.6 2.2/2704=51, 2.2/2706=50, 6.1=28, 4.8/292=16...(12) QB ARG 70 + H ARG 74 OK 22 89 28 89 3.4-5.2 2.5/314=68, 2.5/3659=22, 6.5/291=21, 2.5/2604=20...(9) QB GLU 76 - H ARG 74 far 10 100 10 - 3.8-7.6 QB ARG 70 - H ARG 374 far 0 89 0 - 4.4-6.5 QB GLU 76 - H ARG 374 far 0 100 0 - 4.7-8.0 HB2 GLU 81 - H ARG 74 far 0 87 0 - 5.9-13.0 QB GLN 82 - H ARG 74 far 0 100 0 - 7.7-11.1 HB2 GLU 81 - H ARG 374 far 0 87 0 - 9.7-15.5 Violated in 8 structures by 0.06 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.83 A increased from 3.61 A): 3 out of 16 assignments used, quality = 0.99: QE MET 83 + H ARG 74 OK 96 100 100 96 2.5-3.9 4123/4.6=40, 2648/3.6=39, 1635/5.0=34, 2937/5.0=34...(11) HB3 ARG 74 + H ARG 74 OK 63 63 100 100 2.3-3.9 3.9=97, ~1265=32, 3.2/994=27, 4.8/2704=26...(12) HG2 ARG 70 + H ARG 74 OK 29 71 53 79 3.3-5.7 3.9/314=46, 3659=20, 1.8/2604=18, 2.5/995=17...(9) HG2 ARG 70 - H ARG 374 far 11 71 15 - 2.8-6.3 QB LEU 84 - H ARG 74 far 2 93 3 - 3.8-7.3 HB3 ARG 74 - H ARG 374 far 0 63 0 - 5.1-9.0 QB LEU 84 - H ARG 374 far 0 93 0 - 5.9-8.3 HG2 ARG 78 - H ARG 74 far 0 100 0 - 5.9-9.0 QE MET 83 - H ARG 374 far 0 100 0 - 6.0-7.9 QD LYS 80 - H ARG 74 far 0 63 0 - 6.5-10.0 QD LYS 80 - H ARG 374 far 0 63 0 - 8.0-11.3 HB2 LEU 86 - H ARG 74 far 0 100 0 - 8.1-11.4 HB2 LEU 86 - H ARG 374 far 0 100 0 - 9.6-14.0 HG2 ARG 78 - H ARG 374 far 0 100 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.70 A increased from 3.29 A): 0 out of 7 assignments used, quality = 0.00: HG3 ARG 70 - H ARG 374 far 9 90 10 - 3.9-6.1 ?HB3 LEU 73 - H ARG 74 lone 8 56 98 14 2.5-3.6 213/314=14 HG3 ARG 70 - H ARG 74 far 5 90 5 - 3.4-6.3 HB3 ARG 78 - H ARG 74 far 0 90 0 - 5.2-7.0 HB3 ARG 78 - H ARG 374 far 0 90 0 - 8.9-11.3 HB3 LEU 68 - H ARG 74 far 0 60 0 - 9.3-11.8 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 = 0.99: HB2 LEU 73 + H ARG 74 OK 97 99 98 100 2.1-4.4 1.8/997=90, 4.6=79, 4.0/290=59, 3.1/1001=42...(16) ?HB3 LEU 73 + H ARG 74 OK 84 91 100 92 2.5-3.6 752/290=39, 235/3.6=37, 1781/5.0=30, 1920/5.0=28...(11) HB2 LEU 73 - H ARG 374 far 10 99 10 - 4.1-9.5 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 2.5-3.6 1900/4.6=61, 2649/3.6=59, 1906/290=55, 2681/4.8=47...(15) QD2 LEU 68 - H ARG 74 far 0 73 0 - 8.5-11.5 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + H ARG 74 OK 100 100 100 100 2.5-4.3 5.0=89, 3.1/997=83, 106/290=66, 2.1/1002=44...(20) QD2 LEU 73 + H ARG 374 OK 22 100 30 72 2.7-6.7 2.1/1929=28, 1930/5.2=24, 1790=18, 8.0/995=8...(11) Violated in 0 structures by 0.00 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 3 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 0.9-3.0 5.0=84, 3.1/997=81, 1928/290=65, 2.1/1001=60...(19) QD1 LEU 73 + H ARG 374 OK 54 99 70 78 2.1-5.2 1929=33, 1930/5.2=23, 2.1/1790=14, 1895/4.6=10...(14) ?HB3 LEU 73 + H ARG 74 OK 21 39 100 54 2.5-3.6 755/290=19, 237/3.6=16, 1777/5.0=11, 283/291=9...(6) HB3 ARG 44 - H ARG 74 far 0 81 0 - 8.4-11.6 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 2.5-3.6 754/290=40, 2636/2647=39, 236/3.6=31, 1901/4.6=26...(10) HG LEU 73 + H ARG 74 OK 66 73 90 99 1.2-4.8 3.0/997=69, 2.1/1001=46, 5.4=45, 5.2/290=40...(15) QD1 LEU 84 + H ARG 74 OK 38 63 65 93 1.6-4.9 2680/4.8=31, 2683/4.8=31, 1636/996=24, 2997/5.0=23...(16) HG LEU 73 - H ARG 374 far 6 73 8 - 3.3-7.3 QD1 LEU 87 - H ARG 74 far 5 63 8 - 4.2-7.1 QD1 LEU 84 - H ARG 374 far 3 63 5 - 4.2-6.0 QD1 LEU 87 - H ARG 374 far 0 63 0 - 5.7-7.9 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 2 out of 9 assignments used, quality = 0.54: QG2 VAL 77 + H ARG 74 OK 36 100 40 91 2.7-6.5 1739=75, 2694/5.9=33, 1735/4.8=23, 6.8/292=11...(7) QG1 VAL 77 + H ARG 74 OK 28 96 38 78 4.4-5.3 2.1/1739=63, 4196/1929=19, 6.8/292=11, 4198/4.3=7...(6) ?HB3 LEU 73 - H ARG 74 lone 15 100 100 15 2.5-3.6 2681/4.8=15 QG1 VAL 77 - H ARG 374 far 10 96 10 - 4.3-6.6 QD2 LEU 86 - H ARG 74 far 0 100 0 - 4.8-8.7 QG2 VAL 77 - H ARG 374 far 0 100 0 - 5.1-9.1 QD2 LEU 86 - H ARG 374 far 0 100 0 - 8.0-10.8 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.4-12.2 Violated in 9 structures by 0.10 A. Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.64 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 1.9-4.4 2737=97, 1.8/1011=86, 2748/3.0=76, 5.0/294=56...(11) HG2 GLU 76 - H GLU 376 far 0 97 0 - 6.3-9.3 Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.54 A increased from 4.03 A): 4 out of 8 assignments used, quality = 0.99: QG1 VAL 77 + H GLU 76 OK 94 100 95 99 3.2-3.7 4.0/294=70, 4.3/296=50, 2770=49, 2.1/1741=40...(11) QG1 VAL 77 + H GLU 376 OK 62 100 68 93 1.5-5.0 2.1/1741=40, ~1731=38, 2770=34, 2779/4.9=30...(10) QG2 VAL 77 + H GLU 376 OK 39 96 43 95 2.2-7.0 1731/3.4=60, 1741=48, 4159/4.9=46, 2.1/2770=27...(8) QG2 VAL 77 + H GLU 76 OK 31 96 33 100 2.9-6.0 4.0/294=70, 2694/3.5=66, 1738/306=50, 1741=48...(12) QD2 LEU 86 - H GLU 76 far 0 99 0 - 8.2-11.9 QD2 LEU 86 - H GLU 376 far 0 99 0 - 8.6-11.4 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 = 0.71: QD1 LEU 84 + H GLU 76 OK 71 99 73 99 4.4-6.4 3007/3.5=86, 2683/310=63, 2680/2705=61, 2697/3.9=61...(6) QD1 LEU 84 - H GLU 376 far 12 99 13 - 4.9-8.8 QD1 LEU 87 - H GLU 376 far 0 99 0 - 7.3-10.5 QD1 LEU 87 - H GLU 76 far 0 99 0 - 7.5-10.0 Violated in 10 structures by 0.17 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: HB3 ARG 78 + H GLU 376 far 15 87 18 - 3.6-10.8 HG3 ARG 70 + H GLU 376 far 7 87 8 - 4.8-9.1 HB3 LYS 80 + H GLU 76 far 2 96 3 - 4.4-8.4 HB3 ARG 78 + H GLU 76 far 0 87 0 - 6.2-7.3 HG3 ARG 70 + H GLU 76 far 0 87 0 - 7.3-9.1 Violated in 18 structures by 0.61 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 2 out of 7 assignments used, quality = 0.94: QB GLU 76 + H GLU 76 OK 85 85 100 100 2.0-2.5 3.1=100 QG PRO 75 + H GLU 76 OK 60 76 100 80 1.7-2.0 2.2/310=39, 4.8=33, 2.2/311=27, 3286/294=14...(7) QG PRO 75 - H GLU 376 far 0 76 0 - 4.9-7.3 QB GLU 76 - H GLU 376 far 0 85 0 - 5.5-7.3 HB2 GLU 81 - H GLU 76 far 0 100 0 - 7.9-12.6 QB GLN 82 - H GLU 376 far 0 97 0 - 8.6-15.6 QB GLN 82 - H GLU 76 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.32 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.99: HG3 GLU 76 + H GLU 76 OK 99 100 100 100 1.9-4.3 2741=79, 1.8/2737=70, 2755/294=52, ~2744=48...(13) HG3 GLU 76 - H GLU 376 far 0 100 0 - 5.5-9.2 HG2 PRO 40 - H GLU 76 far 0 78 0 - 7.4-15.7 Violated in 1 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 0 out of 10 assignments used, quality = 0.00: QE MET 83 - H GLU 376 poor 19 76 25 - 2.7-7.9 HB3 ARG 74 - H GLU 376 poor 16 100 45 36 2.3-8.7 3.9/292=19, 3.2/311=14, 2684/5.6=5, ~300=2 HB3 ARG 74 - H GLU 76 far 5 100 5 - 4.1-5.3 HG2 ARG 78 - H GLU 376 far 2 63 3 - 4.1-10.5 QE MET 83 - H GLU 76 far 0 76 0 - 4.3-5.4 HG LEU 84 - H GLU 76 far 0 78 0 - 6.1-9.4 HG LEU 84 - H GLU 376 far 0 78 0 - 6.4-12.9 HG2 ARG 78 - H GLU 76 far 0 63 0 - 7.2-9.6 HG LEU 87 - H GLU 76 far 0 96 0 - 9.2-12.1 HG LEU 87 - H GLU 376 far 0 96 0 - 9.5-12.6 Violated in 10 structures by 0.15 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 - 4.3-7.1 HB2 LYS 80 + H GLU 376 far 0 100 0 - 9.4-13.6 QB ARG 66 + H GLU 376 far 0 97 0 - 9.5-12.8 Violated in 20 structures by 1.81 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 = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 100 3.0-4.4 1.8/2755=71, 5.0=71, 2.5/1017=63, 5.0/294=52...(12) HG2 GLU 76 - H VAL 377 far 0 57 0 - 5.1-7.8 Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.92 A increased from 3.49 A): 1 out of 5 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.7-3.8 4.0=97, 2.1/1737=71, 2.1/2763=60, 2759/295=51...(14) HB VAL 77 - H VAL 377 far 2 98 3 - 4.2-9.0 HB2 MET 83 - H VAL 77 far 0 83 0 - 6.7-7.5 HB2 MET 83 - H VAL 377 far 0 83 0 - 8.7-12.8 HG3 GLU 81 - H VAL 77 far 0 83 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.92 A increased from 3.69 A): 2 out of 8 assignments used, quality = 1.00: QB GLU 76 + H VAL 77 OK 100 100 100 100 3.2-4.0 4.0=94, 3.1/294=69, 2.5/1015=54, 2.5/2755=48...(12) QG PRO 75 + H VAL 77 OK 25 98 30 86 4.0-4.5 4.8/294=43, 3286=37, 2.2/304=32, 7.5/1015=14...(7) QG PRO 75 - H VAL 377 far 7 98 8 - 4.0-7.9 QB GLU 76 - H VAL 377 far 0 100 0 - 4.3-6.9 QB ARG 70 - H VAL 377 far 0 89 0 - 6.3-9.5 QB ARG 70 - H VAL 77 far 0 89 0 - 7.2-10.0 QB GLN 82 - H VAL 77 far 0 100 0 - 8.9-12.3 HB2 GLU 81 - H VAL 77 far 0 87 0 - 9.2-12.7 Violated in 0 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 4.31 A increased from 3.63 A): 1 out of 12 assignments used, quality = 0.59: QE MET 83 + H VAL 77 OK 59 71 93 90 3.2-4.2 1025/295=52, 1645/1019=36, 1730/1737=24, 2775/4.0=23...(10) HG2 ARG 78 - H VAL 77 far 2 83 3 - 4.5-7.1 QD LYS 80 - H VAL 77 far 0 99 0 - 4.8-7.7 QE MET 83 - H VAL 377 far 0 71 0 - 5.2-9.6 HG2 ARG 78 - H VAL 377 far 0 83 0 - 5.8-11.9 HG2 ARG 70 - H VAL 377 far 0 100 0 - 6.6-10.2 QB LEU 84 - H VAL 77 far 0 99 0 - 7.6-10.0 HG2 ARG 70 - H VAL 77 far 0 100 0 - 7.6-10.3 QD LYS 80 - H VAL 377 far 0 99 0 - 7.9-12.6 QB LEU 84 - H VAL 377 far 0 99 0 - 8.6-11.7 Violated in 6 structures by 0.10 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 5.03 A increased from 4.02 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 78 + H VAL 77 OK 100 100 100 100 4.1-5.1 1026/295=90, 1729/1737=77, 2776/4.0=67, 1645/1018=57...(10) HB3 ARG 78 - H VAL 377 far 0 100 0 - 5.9-12.5 HG3 ARG 70 - H VAL 377 far 0 100 0 - 6.1-10.5 HG3 ARG 70 - H VAL 77 far 0 100 0 - 7.7-10.7 Violated in 1 structures by 0.00 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 5.16 A increased from 4.59 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 4.3-5.3 3.5/1026=86, 2835=80, 273/2.9=74, 3.0/2831=74...(14) HE2 LYS 80 - H ARG 78 far 5 93 5 - 4.8-8.3 HD2 ARG 78 - H ARG 378 far 0 100 0 - 5.8-15.3 HE2 LYS 80 - H ARG 378 far 0 93 0 - 8.5-17.1 Violated in 3 structures by 0.01 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 = 0.97: HD3 ARG 78 + H ARG 78 OK 97 100 98 100 4.6-5.7 2837=95, 3.5/1026=92, 1.8/1020=89, 3.0/2831=80...(13) HD3 ARG 78 - H ARG 378 far 0 100 0 - 7.5-15.8 HB3 TRP 72 - H ARG 78 far 0 100 0 - 9.0-11.6 Violated in 3 structures by 0.03 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 - 4.8-7.6 HG2 MET 83 + H ARG 378 far 0 100 0 - 7.0-15.6 Violated in 20 structures by 1.83 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 0 out of 3 assignments used, quality = 0.00: HG2 GLU 76 + H ARG 78 far 2 100 3 - 4.7-6.0 HG2 GLU 76 + H ARG 378 far 0 100 0 - 5.0-9.1 HG2 GLU 81 + H ARG 78 far 0 68 0 - 8.2-10.8 Violated in 20 structures by 0.69 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 = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 2.6-4.4 2759=99, 2.1/1738=77, 2774/295=71, 2.1/2764=71...(14) HB VAL 77 - H ARG 378 far 0 100 0 - 5.9-10.8 Violated in 2 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 2 out of 11 assignments used, quality = 0.76: QE MET 83 + H ARG 78 OK 62 71 95 93 1.6-3.4 1647=46, 1018/295=35, 1645/1026=34, 1034/4.6=17...(12) HG2 ARG 78 + H ARG 78 OK 36 83 45 95 3.2-5.1 2.9/1026=49, 1.8/2831=34, 4.9=29, 1730/1738=25...(12) QD LYS 80 - H ARG 78 far 0 99 0 - 4.4-7.4 QE MET 83 - H ARG 378 far 0 71 0 - 6.0-10.4 QD LYS 80 - H ARG 378 far 0 99 0 - 6.5-13.9 HG2 ARG 78 - H ARG 378 far 0 83 0 - 6.9-13.6 HG2 ARG 70 - H ARG 378 far 0 100 0 - 6.9-10.8 QB LEU 84 - H ARG 78 far 0 99 0 - 7.4-9.6 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.5-10.8 QB LEU 84 - H ARG 378 far 0 99 0 - 9.0-12.4 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 7 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 99 2.6-3.2 4.1=63, 1645/1647=46, 1729/1738=40, 2.9/2831=35...(14) HB3 LYS 80 - H ARG 78 far 0 68 0 - 5.3-8.4 HG3 ARG 70 - H ARG 378 far 0 100 0 - 6.5-10.8 HB3 ARG 78 - H ARG 378 far 0 100 0 - 7.1-14.0 HG3 ARG 70 - H ARG 78 far 0 100 0 - 7.4-11.5 HB3 LYS 80 - H ARG 378 far 0 68 0 - 7.6-16.2 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.96 A increased from 3.33 A): 2 out of 6 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.8-3.9 1738=93, 2.1/2764=62, 1737/295=61, 2.1/1024=61...(16) QG1 VAL 77 + H ARG 78 OK 96 96 100 100 3.0-3.7 2764=83, 2.1/1738=68, 672/3.6=63, 2.1/1024=61...(17) QG1 VAL 77 - H ARG 378 far 0 96 0 - 4.9-7.2 QG2 VAL 77 - H ARG 378 far 0 100 0 - 5.6-9.3 QD2 LEU 86 - H ARG 78 far 0 100 0 - 7.1-10.9 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 3.34 A increased from 2.97 A): 2 out of 7 assignments used, quality = 0.98: QG1 VAL 77 + H VAL 77 OK 92 96 98 99 1.9-2.4 4.0=58, 672/2.9=56, 2.1/1737=52, 2.1/2774=52...(13) QG2 VAL 77 + H VAL 77 OK 74 100 75 100 1.8-3.9 1737=64, 2.1/2774=52, 2.1/2763=45, 1738/295=41...(20) QG1 VAL 77 - H VAL 377 far 7 96 8 - 3.3-5.7 QG2 VAL 77 - H VAL 377 far 0 100 0 - 4.3-7.8 QD2 LEU 86 - H VAL 77 far 0 100 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 2 out of 4 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 2.6-4.4 3.5/1035=74, 1.8/1030=67, 3.0/2830=65, 2839=57...(10) HE2 LYS 80 + H SER 79 OK 39 93 45 93 4.3-7.3 1039/4.6=41, 2877/3.0=35, 285/6.2=30, ~2876=29...(8) HE2 LYS 80 - H SER 379 far 0 93 0 - 6.5-19.1 HD2 ARG 78 - H SER 379 far 0 100 0 - 8.4-18.9 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 5.13 A increased from 4.56 A): 1 out of 4 assignments used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 3.6-5.2 3.5/1035=84, 3.0/2830=75, 2838=74, 1.8/2839=69...(10) QB PRO 40 - H SER 79 far 0 73 0 - 6.8-10.6 HB3 TRP 72 - H SER 79 far 0 100 0 - 9.2-12.2 HD3 ARG 78 - H SER 379 far 0 96 0 - 9.8-19.3 Violated in 1 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: QG GLN 82 + H SER 79 far 0 63 0 - 4.3-6.8 HG3 GLN 71 + H SER 79 far 0 73 0 - 9.5-15.2 Violated in 20 structures by 2.13 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 - 7.2-12.0 HG2 GLU 76 + H SER 79 far 0 57 0 - 8.5-9.9 Violated in 20 structures by 4.68 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + H SER 379 far 0 81 0 - 5.2-17.1 HB2 LYS 80 + H SER 79 far 0 81 0 - 5.6-7.4 Violated in 20 structures by 2.69 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 2 out of 12 assignments used, quality = 0.93: QE MET 83 + H SER 79 OK 90 97 100 93 1.7-3.4 1645/1035=44, 1647/4.6=35, 1650/4.6=24, 1644/3.0=21...(12) HG2 ARG 78 + H SER 79 OK 36 99 38 98 1.9-4.4 2.9/1035=58, 2830=51, 3.8/328=47, 3.0/1030=33...(9) QD LYS 80 - H SER 379 far 0 81 0 - 4.1-16.2 QD LYS 80 - H SER 79 far 0 81 0 - 4.7-7.1 HG2 ARG 70 - H SER 379 far 0 87 0 - 7.1-11.9 QB LEU 84 - H SER 79 far 0 99 0 - 7.7-9.4 QE MET 83 - H SER 379 far 0 97 0 - 7.9-12.9 QB LEU 84 - H SER 379 far 0 99 0 - 8.2-13.7 HG2 ARG 70 - H SER 79 far 0 87 0 - 8.5-11.3 HB2 LEU 86 - H SER 79 far 0 100 0 - 8.9-12.3 HG2 ARG 78 - H SER 379 far 0 99 0 - 8.9-17.0 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 1.7-3.0 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 - 5.4-18.3 HB3 LYS 80 - H SER 79 far 0 96 0 - 5.5-7.5 HG3 ARG 70 - H SER 379 far 0 87 0 - 6.5-11.5 HG3 ARG 70 - H SER 79 far 0 87 0 - 7.6-12.9 HB3 ARG 78 - H SER 379 far 0 87 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.50 A increased from 4.86 A): 1 out of 7 assignments used, quality = 0.79: QG2 VAL 77 + H SER 79 OK 79 96 83 100 3.7-6.1 2766=94, 1729/1035=87, 4.3/321=73, 2817/2830=71...(13) QG1 VAL 77 - H SER 79 far 7 100 8 - 5.6-6.7 QD2 LEU 86 - H SER 79 far 5 99 5 - 5.2-8.5 QG1 VAL 77 - H SER 379 far 0 100 0 - 7.6-10.0 QG2 VAL 77 - H SER 379 far 0 96 0 - 7.9-12.3 QD2 LEU 86 - H SER 379 far 0 99 0 - 9.9-15.2 Violated in 8 structures by 0.15 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 1.9-4.6 1.8/1039=83, 2895=64, 731/2.9=64, 3.6/1041=60...(13) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.7 1.8/1037=75, 285/2.9=63, 2893=60, 3.6/1041=56...(16) HD2 ARG 78 - H LYS 80 far 0 87 0 - 5.6-8.9 HD2 ARG 78 - H LYS 380 far 0 87 0 - 6.9-19.0 HE2 LYS 80 - H LYS 380 far 0 100 0 - 9.5-20.5 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 = 0.96: QD LYS 80 + H LYS 80 OK 91 93 98 100 1.8-3.8 2.5/1039=60, 284/2.9=60, 5.1=59, 2.5/1041=58...(12) QE MET 83 + H LYS 80 OK 55 87 70 91 3.2-5.2 1650=42, 1034/4.6=34, 1649/334=31, 1644/3.6=22...(10) HG2 ARG 78 - H LYS 80 far 0 95 0 - 6.1-8.6 QE MET 83 - H LYS 380 far 0 87 0 - 6.3-13.2 QB LEU 84 - H LYS 80 far 0 100 0 - 6.4-7.6 HG2 ARG 78 - H LYS 380 far 0 95 0 - 6.5-17.7 HG2 ARG 70 - H LYS 80 far 0 97 0 - 7.0-11.6 QD LYS 80 - H LYS 380 far 0 93 0 - 7.0-17.8 QB LEU 84 - H LYS 380 far 0 100 0 - 7.4-13.8 HG2 ARG 70 - H LYS 380 far 0 97 0 - 7.4-12.9 HB2 LEU 86 - H LYS 380 far 0 98 0 - 9.6-18.3 Violated in 0 structures by 0.00 A. Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.8-3.9 5.1=82, 3.6/1039=61, 3.6/1037=58, 1047/334=57...(9) HG3 LYS 80 - H LYS 380 far 0 100 0 - 7.6-20.9 Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.4-3.7 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.2-6.6 HG3 ARG 70 - H LYS 380 far 0 87 0 - 5.9-11.5 HB3 ARG 78 - H LYS 380 far 0 87 0 - 6.8-17.2 HG3 ARG 70 - H LYS 80 far 0 87 0 - 7.1-13.1 HB3 LYS 80 - H LYS 380 far 0 96 0 - 8.0-19.2 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 2.6-3.8 4.0=100 HB2 LYS 80 - H LYS 380 far 0 99 0 - 8.1-18.6 QB ARG 66 - H LYS 80 far 0 87 0 - 9.3-14.1 QB ARG 66 - H LYS 380 far 0 87 0 - 9.6-13.3 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 8 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.0-5.0 2.5/2896=75, 3.6/1047=72, 4.8/1049=71, 4.8/1048=64...(11) HD2 ARG 78 - H GLU 81 far 0 100 0 - 6.8-11.0 HD3 ARG 66 - H GLU 381 far 0 78 0 - 7.9-15.1 HD3 ARG 66 - H GLU 81 far 0 78 0 - 8.4-18.4 HD2 ARG 66 - H GLU 381 far 0 60 0 - 8.5-15.9 HD2 ARG 78 - H GLU 381 far 0 100 0 - 8.7-19.3 HD2 ARG 66 - H GLU 81 far 0 60 0 - 8.9-17.7 HE2 LYS 80 - H GLU 381 far 0 81 0 - 9.6-21.0 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 5.40 A increased from 4.55 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 84 + H GLU 81 OK 87 100 88 100 3.5-5.4 2861/3.6=79, 1636/1649=72, 1074/350=67, 1080/337=63...(8) QD1 LEU 84 - H GLU 381 far 0 100 0 - 6.0-12.1 QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.0-9.1 QD1 LEU 87 - H GLU 381 far 0 100 0 - 7.1-11.1 Violated in 6 structures by 0.15 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + H GLU 81 OK 99 99 100 100 2.6-4.6 3.0/1049=85, 3.0/1048=74, 2.5/2896=57, 5.4=54...(14) HG3 LYS 80 - H GLU 381 far 0 99 0 - 7.7-21.4 Violated in 5 structures by 0.05 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 8 assignments used, quality = 0.81: HB3 LYS 80 + H GLU 81 OK 81 96 85 100 1.4-4.3 1.8/1049=89, 4.7=52, 3.0/1047=46, 1060/335=42...(15) HG3 ARG 70 - H GLU 81 far 0 87 0 - 5.5-13.1 HG3 ARG 70 - H GLU 381 far 0 87 0 - 5.9-11.5 HB3 ARG 78 - H GLU 81 far 0 87 0 - 6.9-8.8 HB3 LEU 68 - H GLU 381 far 0 100 0 - 7.8-20.9 HB3 ARG 78 - H GLU 381 far 0 87 0 - 8.1-17.7 HB3 LYS 80 - H GLU 381 far 0 96 0 - 8.7-19.9 Violated in 6 structures by 0.12 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 0 out of 4 assignments used, quality = 0.00: HB2 LYS 80 - H GLU 81 poor 20 83 25 95 2.5-4.4 1.8/1048=51, 3.0/1047=30, 4.7=30, 4.0/334=26...(15) HB2 ARG 74 - H GLU 81 far 0 63 0 - 4.3-11.2 HB2 ARG 74 - H GLU 381 far 0 63 0 - 8.6-13.3 HB2 LYS 80 - H GLU 381 far 0 83 0 - 8.8-19.3 Violated in 20 structures by 0.87 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.85 A increased from 3.08 A): 2 out of 9 assignments used, quality = 0.90: HB2 GLU 81 + H GLU 81 OK 87 87 100 100 3.0-3.7 4.0=92, 1.8/2920=76, 2.9/1051=63, 2.9/2912=53...(12) QB GLN 82 + H GLU 81 OK 27 100 28 97 3.5-5.7 3.4/335=58, 4.0/350=38, 6.0=26, 6.2/2921=22...(14) QB ARG 70 - H GLU 81 far 7 89 8 - 3.8-12.1 QB ARG 70 - H GLU 381 far 0 89 0 - 5.4-12.5 QG PRO 75 - H GLU 81 far 0 98 0 - 5.7-7.9 QB GLN 82 - H GLU 381 far 0 100 0 - 6.3-19.9 QG PRO 75 - H GLU 381 far 0 98 0 - 7.8-12.5 QB GLU 76 - H GLU 81 far 0 100 0 - 8.8-10.1 HB2 GLU 81 - H GLU 381 far 0 87 0 - 9.9-23.0 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 5 assignments used, quality = 0.81: HG3 GLU 81 + H GLU 81 OK 81 83 100 98 1.9-3.7 1.8/2912=59, 2.9/2921=54, 2.9/2920=53, 2913=49...(11) HB2 MET 83 - H GLU 81 far 0 83 0 - 4.2-6.5 HB2 MET 83 - H GLU 381 far 0 83 0 - 6.9-16.1 HB VAL 77 - H GLU 81 far 0 98 0 - 9.1-12.7 HB VAL 77 - H GLU 381 far 0 98 0 - 9.5-15.7 Violated in 1 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 2 out of 5 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 98 99 100 99 1.8-3.5 1.8/1051=75, 2912=69, 2.9/2921=55, 2.9/2920=55...(12) QG GLN 82 + H GLU 81 OK 31 83 43 88 2.6-5.0 4.4/335=40, 4.3/350=32, 2.1/1050=15, 7.1/2921=14...(11) HG3 GLN 71 - H GLU 81 far 0 73 0 - 4.5-17.3 HG3 GLN 71 - H GLU 381 far 0 73 0 - 5.6-18.0 QG GLN 82 - H GLU 381 far 0 83 0 - 7.1-19.0 Violated in 0 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.1-3.6 3.6=100 HA GLU 81 - H GLN 382 far 0 96 0 - 8.4-20.9 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 5 assignments used, quality = 0.77: HE2 LYS 80 + H GLN 82 OK 77 95 83 98 3.6-6.2 4.8/1060=67, 2894/335=60, 285/2905=52, 2868/8.0=29...(7) HD2 ARG 66 - H GLN 382 far 0 100 0 - 7.9-16.7 HE2 LYS 80 - H GLN 382 far 0 95 0 - 8.0-21.8 HD2 ARG 66 - H GLN 82 far 0 100 0 - 9.3-17.4 HA CYS 69 - H GLN 382 far 0 78 0 - 9.9-18.0 Violated in 12 structures by 0.14 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 - 9.5-13.6 Violated in 20 structures by 6.66 A. Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 1 out of 6 assignments used, quality = 0.55: QG GLN 82 + H GLN 82 OK 55 81 93 73 1.7-2.7 4.4=39, 4.3/338=29, 7.1/1062=9, 7.1/339=9...(8) HG3 GLN 71 - H GLN 82 far 0 89 0 - 6.4-17.1 HG3 GLN 71 - H GLN 382 far 0 89 0 - 6.7-19.2 QB GLU 90 - H GLN 382 far 0 100 0 - 7.9-17.6 QG GLN 82 - H GLN 382 far 0 81 0 - 8.6-20.0 QB GLU 90 - H GLN 82 far 0 100 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLU 85 + H GLN 82 far 2 85 3 - 3.6-5.1 HG2 GLU 67 + H GLN 382 far 0 100 0 - 6.3-20.1 HG2 GLU 85 + H GLN 382 far 0 85 0 - 8.1-20.1 HG2 GLU 67 + H GLN 82 far 0 100 0 - 8.5-20.4 Violated in 20 structures by 1.35 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 1 out of 6 assignments used, quality = 0.86: HG3 GLU 81 + H GLN 82 OK 86 99 88 99 1.8-4.3 2914=77, 1.8/2911=54, 2.9/1062=50, 2913/335=43...(10) HB2 MET 83 - H GLN 82 far 7 99 8 - 3.8-6.1 HG3 GLU 67 - H GLN 382 far 0 65 0 - 5.2-20.2 HG3 GLU 81 - H GLN 382 far 0 99 0 - 8.2-22.6 HG3 GLU 67 - H GLN 82 far 0 65 0 - 8.4-19.8 HB2 MET 83 - H GLN 382 far 0 99 0 - 8.5-16.8 Violated in 1 structures by 0.02 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 - 5.0-11.9 Violated in 20 structures by 7.73 A. Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.53: HB3 LYS 80 + H GLN 82 OK 53 96 58 96 2.9-6.1 1048/335=61, 3.0/2905=43, 4.8/1054=30, 6.7/1062=23...(10) HG3 ARG 70 - H GLN 82 far 0 87 0 - 5.5-13.7 HG3 ARG 70 - H GLN 382 far 0 87 0 - 6.3-11.9 HB3 ARG 78 - H GLN 82 far 0 87 0 - 7.1-8.9 HB3 LYS 80 - H GLN 382 far 0 96 0 - 7.7-19.9 HB3 LEU 68 - H GLN 382 far 0 100 0 - 9.1-20.9 Violated in 14 structures by 1.03 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 5.39 A increased from 4.31 A): 2 out of 5 assignments used, quality = 0.92: HB3 MET 83 + H GLN 82 OK 84 89 95 99 3.6-5.8 3.8/338=86, 2.9/2982=64, 6.9=48, 6.7/1056=47...(7) HG2 LYS 80 + H GLN 82 OK 53 71 75 100 3.3-5.7 3.0/1060=88, 5.4/339=64, 3.7/2905=63, 3.6/1054=62...(10) HG2 LYS 80 - H GLN 382 far 0 71 0 - 7.1-21.2 HB3 MET 83 - H GLN 382 far 0 89 0 - 8.3-17.8 Violated in 0 structures by 0.00 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 4.37 A increased from 3.50 A): 1 out of 7 assignments used, quality = 0.60: HB3 GLU 81 + H GLN 82 OK 60 60 100 100 3.6-4.4 4.6=85, 2.9/1058=73, 4.0/339=61, 1.8/2922=59...(10) QB ARG 70 - H GLN 82 far 5 97 5 - 4.5-12.3 QB ARG 70 - H GLN 382 far 0 97 0 - 5.7-12.7 QG PRO 75 - H GLN 82 far 0 87 0 - 6.9-9.5 HB3 GLU 81 - H GLN 382 far 0 60 0 - 7.0-22.8 QG PRO 75 - H GLN 382 far 0 87 0 - 7.1-12.8 QB GLU 76 - H GLN 82 far 0 78 0 - 9.8-12.4 Violated in 1 structures by 0.00 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-4.1 3.5=100 HG3 GLN 91 - HE21 GLN 391 far 14 95 15 - 2.2-14.4 HB3 LEU 62 - HE21 GLN 391 far 14 78 18 - 2.4-9.9 HB3 LEU 62 - HE21 GLN 91 far 12 78 15 - 2.9-10.4 QG2 THR 56 - HE21 GLN 391 far 0 98 0 - 6.0-12.5 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 6.1-11.0 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.85 A increased from 4.31 A): 2 out of 9 assignments used, quality = 0.93: QB ALA 95 + HE21 GLN 91 OK 91 99 93 100 2.4-4.8 1719/1.7=93, 1720=65, 2.1/416=49, ~446=42...(8) QG ARG 48 + HE21 GLN 91 OK 23 100 28 84 3.4-6.8 3.4/414=65, ~1995=39, 1162/1.7=22, 5.9/416=7 QB ALA 95 - HE21 GLN 391 far 10 99 10 - 1.9-11.9 QG ARG 66 - HE21 GLN 391 far 5 63 8 - 3.0-10.2 QG ARG 48 - HE21 GLN 391 far 0 100 0 - 5.7-19.5 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 6.6-11.2 HG LEU 45 - HE21 GLN 91 far 0 100 0 - 7.7-12.7 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 8.5-12.0 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HG2 GLN 91 - HE21 GLN 391 far 12 99 13 - 1.6-14.2 HG3 PRO 112 - HE21 GLN 391 far 0 98 0 - 5.2-11.7 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 7.5-12.9 HG LEU 87 - HE21 GLN 391 far 0 78 0 - 7.5-15.6 HG3 PRO 112 - HE21 GLN 91 far 0 98 0 - 7.8-13.2 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 6 assignments used, quality = 0.00: QD ARG 74 - H MET 83 poor 12 92 23 60 1.4-11.0 7.7/1076=29, 7.7/1072=27, 1641/1648=19, 4315/1074=4 HD2 ARG 70 - H MET 383 poor 6 87 33 23 3.5-12.3 2577/3014=11, 2570/7.5=9, 1641/1648=3 HA LEU 73 - H MET 83 far 2 71 3 - 5.4-8.2 HD2 ARG 70 - H MET 83 far 0 87 0 - 6.3-11.9 QD ARG 74 - H MET 383 far 0 92 0 - 6.8-13.5 HD2 ARG 44 - H MET 83 far 0 65 0 - 9.2-13.2 Violated in 14 structures by 0.70 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 0 out of 5 assignments used, quality = 0.00: HE2 LYS 80 + H MET 83 far 2 93 3 - 5.0-6.9 HD3 ARG 66 + H MET 383 far 0 60 0 - 6.6-14.9 HD2 ARG 66 + H MET 383 far 0 78 0 - 6.8-15.9 HE2 LYS 80 + H MET 383 far 0 93 0 - 7.0-19.8 HD2 ARG 78 + H MET 83 far 0 100 0 - 7.5-9.8 Violated in 20 structures by 0.92 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 1 out of 5 assignments used, quality = 0.29: HG2 MET 83 + H MET 83 OK 29 100 30 96 1.7-4.1 2984=39, 1.8/2981=37, 3002/1074=32, ~2971=29...(12) HG2 MET 83 - H MET 383 far 0 100 0 - 6.3-16.9 HB2 CYS 69 - H MET 83 far 0 100 0 - 8.5-11.2 HD3 ARG 44 - H MET 83 far 0 96 0 - 9.0-12.6 HB2 CYS 69 - H MET 383 far 0 100 0 - 9.3-13.1 Violated in 16 structures by 0.36 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 7.2-12.4 HB2 LEU 68 + H MET 383 far 0 73 0 - 9.5-18.5 Violated in 20 structures by 7.10 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 0 out of 13 assignments used, quality = 0.00: QE MET 83 + H MET 83 far 0 87 0 - 3.7-4.9 QB LEU 84 + H MET 83 far 0 100 0 - 4.2-5.3 HG2 ARG 70 + H MET 83 far 0 97 0 - 4.2-9.9 QD LYS 80 + H MET 83 far 0 93 0 - 5.1-7.2 QD LYS 80 + H MET 383 far 0 93 0 - 5.2-17.0 QB LEU 84 + H MET 383 far 0 100 0 - 5.3-11.6 HB2 LEU 86 + H MET 83 far 0 98 0 - 5.6-8.4 HG2 ARG 70 + H MET 383 far 0 97 0 - 5.8-11.7 HB2 LEU 86 + H MET 383 far 0 98 0 - 6.9-16.5 HG2 ARG 78 + H MET 83 far 0 95 0 - 7.4-10.1 QE MET 83 + H MET 383 far 0 87 0 - 8.0-12.7 HG LEU 89 + H MET 83 far 0 73 0 - 8.6-12.4 Violated in 20 structures by 0.50 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 = 0.65: QD2 LEU 73 + H MET 83 OK 65 93 70 100 2.3-6.0 1784/3.0=91, 3.1/1076=78, 2964/3.8=68, 3067/1074=67...(13) QD2 LEU 73 - H MET 383 far 0 93 0 - 6.2-10.3 Violated in 1 structures by 0.03 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 73 + H MET 83 far 7 99 8 - 4.3-6.8 ?HB3 LEU 73 + H MET 83 far 3 39 8 - 5.2-7.7 QD1 LEU 73 + H MET 383 far 0 99 0 - 6.2-8.4 Violated in 15 structures by 0.27 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 7 assignments used, quality = 0.74: QD1 LEU 84 + H MET 83 OK 74 99 75 100 1.9-4.2 3025/348=71, 3002/1068=61, 3004/3.8=59, 1636/1648=52...(13) QD1 LEU 84 - H MET 383 far 2 99 3 - 4.5-11.0 QD1 LEU 87 - H MET 83 far 0 99 0 - 4.9-6.6 QD1 LEU 87 - H MET 383 far 0 99 0 - 5.6-9.7 QD2 LEU 89 - H MET 83 far 0 100 0 - 8.8-11.9 QD1 LEU 65 - H MET 383 far 0 83 0 - 10.0-14.9 Violated in 10 structures by 0.41 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + H MET 83 far 2 100 3 - 5.2-7.7 QD2 LEU 68 + H MET 383 far 0 97 0 - 6.4-18.0 Violated in 20 structures by 1.51 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.21: HB2 LEU 73 + H MET 83 OK 21 93 25 92 4.2-6.5 3.1/1072=56, ~1784=42, ~2973=42, 1903/5.0=35...(6) ?HB3 LEU 73 - H MET 83 far 2 91 3 - 5.2-7.7 HB2 LEU 73 - H MET 383 far 0 93 0 - 9.9-13.7 Violated in 14 structures by 0.54 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: HG3 ARG 70 + H MET 83 far 7 97 8 - 4.0-11.3 HG3 ARG 70 + H MET 383 far 0 97 0 - 4.8-11.1 HB3 ARG 78 + H MET 83 far 0 97 0 - 5.8-7.7 HB3 LEU 68 + H MET 383 far 0 76 0 - 9.1-19.5 QB ALA 63 + H MET 383 far 0 97 0 - 9.5-15.1 Violated in 20 structures by 1.84 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.62 A increased from 3.41 A): 1 out of 6 assignments used, quality = 0.93: HB2 MET 83 + H LEU 84 OK 93 95 100 98 2.3-3.7 4.3=61, 1.8/2985=55, 3004/1080=50, 3.8/348=48...(13) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.0-6.5 HG3 GLU 81 - H LEU 384 far 0 95 0 - 7.1-18.3 HB2 MET 83 - H LEU 384 far 0 95 0 - 7.1-13.3 HB VAL 77 - H LEU 84 far 0 90 0 - 7.8-12.6 HB VAL 77 - H LEU 384 far 0 90 0 - 10.0-15.1 Violated in 4 structures by 0.02 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 3.10 A increased from 2.76 A): 1 out of 13 assignments used, quality = 0.99: QB LEU 84 + H LEU 84 OK 99 99 100 100 2.2-3.0 3.1=100 HG2 ARG 70 - H LEU 84 far 9 87 10 - 2.9-8.4 QE MET 83 - H LEU 84 far 0 97 0 - 3.5-5.3 QB LEU 84 - H LEU 384 far 0 99 0 - 4.1-9.5 HG2 ARG 70 - H LEU 384 far 0 87 0 - 4.9-9.7 HB2 LEU 86 - H LEU 384 far 0 100 0 - 5.2-14.6 QD LYS 80 - H LEU 384 far 0 81 0 - 5.4-15.7 QD LYS 80 - H LEU 84 far 0 81 0 - 5.7-8.4 HB2 LEU 86 - H LEU 84 far 0 100 0 - 5.7-7.6 QE MET 83 - H LEU 384 far 0 97 0 - 7.3-10.9 HG2 ARG 78 - H LEU 84 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.0-2.6 3025=99, 2.1/3022=54, 816/3.0=43, 3004/1078=39...(15) QD1 LEU 87 - H LEU 84 far 15 100 15 - 3.2-4.9 QD1 LEU 84 - H LEU 384 far 7 100 8 - 2.8-9.1 QD1 LEU 87 - H LEU 384 far 0 100 0 - 4.0-7.7 QD2 LEU 89 - H LEU 84 far 0 100 0 - 8.4-10.7 QD1 LEU 65 - H LEU 384 far 0 95 0 - 8.6-13.1 QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.1-11.5 Violated in 5 structures by 0.03 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.31 A increased from 5.00 A): 2 out of 5 assignments used, quality = 0.94: QD1 LEU 73 + H LEU 84 OK 92 99 93 100 3.3-5.8 2997/1080=75, 3115/3097=71, 2.1/1082=60, 1923/3.0=58...(19) QD1 LEU 73 + H LEU 384 OK 29 99 33 91 4.7-6.8 2939/3.4=37, 2993/3022=33, 2940/2.9=24, 2997/3025=23...(11) ?HB3 LEU 73 - H LEU 84 poor 18 39 48 - 4.5-6.1 QD2 LEU 62 - H LEU 84 far 0 96 0 - 9.8-13.4 Violated in 1 structures by 0.01 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H LEU 84 OK 96 99 98 100 1.7-4.3 1784/3.6=82, 3067/1080=76, 2970/1078=62, 1072/348=62...(24) QD2 LEU 73 + H LEU 384 OK 28 99 30 96 4.4-8.4 4186/3097=54, 2938/3.4=34, 2941/2.9=28, ~2939=25...(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 5 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 4.3-5.9 HG3 GLU 81 + H GLU 85 far 0 65 0 - 4.3-7.7 HG3 GLU 81 + H GLU 385 far 0 65 0 - 7.0-19.5 HB2 MET 83 + H GLU 385 far 0 65 0 - 7.1-14.5 HB VAL 77 + H GLU 85 far 0 100 0 - 9.7-15.0 Violated in 20 structures by 2.12 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 - 5.0-7.3 HB VAL 88 + H GLU 85 far 0 95 0 - 5.7-9.7 HB2 LEU 87 + H GLU 385 far 0 98 0 - 5.7-9.6 HB VAL 88 + H GLU 385 far 0 95 0 - 9.0-12.9 Violated in 20 structures by 2.32 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 4 assignments used, quality = 0.66: HG2 GLU 85 + H GLU 85 OK 66 78 98 86 1.7-3.0 1.8/3037=40, 3040=33, ~1389=23, ~325=21...(10) HG2 GLU 81 - H GLU 85 far 0 100 0 - 4.7-8.3 HG2 GLU 85 - H GLU 385 far 0 78 0 - 6.0-16.2 HG2 GLU 81 - H GLU 385 far 0 100 0 - 7.8-19.3 Violated in 0 structures by 0.00 A. Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 0 out of 10 assignments used, quality = 0.00: QB GLN 82 + H GLU 85 far 2 100 3 - 3.6-5.7 HB2 GLU 81 + H GLU 85 far 2 97 3 - 3.6-7.4 QB ARG 70 + H GLU 85 far 0 73 0 - 3.8-8.7 QB ARG 70 + H GLU 385 far 0 73 0 - 4.4-9.2 HB2 GLU 81 + H GLU 385 far 0 97 0 - 5.5-19.3 QG PRO 75 + H GLU 385 far 0 90 0 - 6.5-10.9 QG PRO 75 + H GLU 85 far 0 90 0 - 6.8-9.2 QB GLN 82 + H GLU 385 far 0 100 0 - 6.9-17.3 HB2 GLU 113 + H GLU 85 far 0 93 0 - 8.4-13.6 QB GLU 76 + H GLU 385 far 0 96 0 - 9.9-14.0 Violated in 20 structures by 1.08 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.79 A increased from 3.19 A): 1 out of 16 assignments used, quality = 0.93: QB LEU 84 + H GLU 85 OK 93 93 100 100 1.7-3.4 3012=93, 3.1/354=65, 2.5/3021=53, 2.3/3024=41...(13) HG2 ARG 70 - H GLU 85 poor 18 71 25 - 2.6-9.8 HB2 LEU 86 - H GLU 385 lone 4 100 28 15 2.9-15.3 3.1/1090=8, 1.8/1088=6, 3084/357=2 QB LEU 84 - H GLU 385 far 0 93 0 - 4.2-9.9 HB3 ARG 74 - H GLU 85 far 0 63 0 - 4.8-12.4 HB2 LEU 86 - H GLU 85 far 0 100 0 - 5.4-6.4 QE MET 83 - H GLU 85 far 0 100 0 - 5.6-7.3 QD LYS 80 - H GLU 385 far 0 63 0 - 6.3-17.0 HG2 ARG 70 - H GLU 385 far 0 71 0 - 6.6-8.5 QD LYS 80 - H GLU 85 far 0 63 0 - 7.2-10.1 QE MET 83 - H GLU 385 far 0 100 0 - 8.4-12.3 HB3 ARG 74 - H GLU 385 far 0 63 0 - 9.2-13.2 HG2 ARG 78 - H GLU 85 far 0 100 0 - 9.8-12.8 HB2 LEU 62 - H GLU 85 far 0 89 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 1 out of 9 assignments used, quality = 0.79: HB3 LEU 86 + H GLU 85 OK 79 96 83 100 4.6-5.8 1096/360=90, 3.1/1090=71, 1108/357=58, 7.1=46...(8) HB3 LEU 86 - H GLU 385 poor 20 96 28 75 1.7-13.9 2999/3012=67, 3.1/1090=15, 1108/357=5, 1.8/1087=4 HB3 LEU 89 - H GLU 85 poor 13 99 23 59 4.8-7.8 1886/6.1=48, 8.3/1091=13, ~325=8 HB3 LEU 89 - H GLU 385 far 0 99 0 - 6.9-15.0 HB3 LEU 65 - H GLU 385 far 0 76 0 - 8.3-13.5 HB3 LEU 62 - H GLU 85 far 0 96 0 - 9.1-12.9 HB3 LEU 65 - H GLU 85 far 0 76 0 - 9.1-12.8 Violated in 8 structures by 0.06 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 17 100 18 - 4.1-6.6 QG2 VAL 88 + H GLU 385 far 0 100 0 - 6.7-9.2 Violated in 20 structures by 1.06 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 1 out of 9 assignments used, quality = 0.91: QD2 LEU 86 + H GLU 85 OK 91 100 93 99 2.4-4.0 3077/360=69, 1105/357=38, 827/6.1=36, 3049/1091=35...(11) QD2 LEU 86 - H GLU 385 poor 19 100 28 69 1.8-12.0 2998/3012=64, 3.1/1088=8, 1105/357=3, 3.1/1087=3 QG1 VAL 88 - H GLU 85 far 0 90 0 - 4.9-8.2 QG2 VAL 77 - H GLU 85 far 0 100 0 - 7.1-12.4 QG1 VAL 88 - H GLU 385 far 0 90 0 - 8.2-10.7 QG1 VAL 77 - H GLU 85 far 0 96 0 - 9.2-11.2 QG2 VAL 77 - H GLU 385 far 0 100 0 - 9.3-15.0 Violated in 4 structures by 0.09 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.18 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 2.0-4.4 2.3/3012=78, 1080/354=71, 2.1/3021=68, 3024=64...(14) QD1 LEU 87 + H GLU 85 OK 88 100 90 98 2.7-4.3 3123/3.6=66, 3049/1090=52, 3117/3012=48, 3097/354=44...(10) QD1 LEU 87 - H GLU 385 far 17 100 18 - 2.9-8.4 QD1 LEU 84 - H GLU 385 far 2 100 3 - 4.4-10.1 QD2 LEU 89 - H GLU 85 far 0 100 0 - 6.7-8.9 QD1 LEU 65 - H GLU 385 far 0 95 0 - 6.9-11.1 QD1 LEU 65 - H GLU 85 far 0 95 0 - 7.9-10.5 QD2 LEU 89 - H GLU 385 far 0 100 0 - 8.2-14.9 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 4 assignments used, quality = 0.00: HB2 LEU 87 + H LEU 86 far 2 100 3 - 3.6-5.2 HB VAL 88 + H LEU 86 far 0 99 0 - 5.1-8.7 HB2 LEU 87 + H LEU 386 far 0 100 0 - 6.4-9.8 HB VAL 88 + H LEU 386 far 0 99 0 - 7.2-12.1 Violated in 19 structures by 0.77 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 7 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.8-6.4 HG3 GLU 81 + H LEU 86 far 0 95 0 - 6.3-9.7 HG3 GLU 81 + H LEU 386 far 0 95 0 - 7.2-18.2 HB2 MET 83 + H LEU 386 far 0 95 0 - 8.5-14.3 HG3 GLU 113 + H LEU 86 far 0 89 0 - 8.5-15.2 HG3 GLU 113 + H LEU 386 far 0 89 0 - 8.8-18.9 HG3 GLU 41 + H LEU 86 far 0 95 0 - 10.0-14.3 Violated in 20 structures by 1.69 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 6 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 4.6-6.8 QB ARG 70 + H LEU 386 far 0 100 0 - 5.0-10.2 QB ARG 70 + H LEU 86 far 0 100 0 - 5.4-8.3 QB GLN 82 + H LEU 386 far 0 89 0 - 7.5-17.3 QG PRO 75 + H LEU 386 far 0 100 0 - 7.5-10.2 QG PRO 75 + H LEU 86 far 0 100 0 - 7.8-10.3 Violated in 20 structures by 1.24 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 3 out of 13 assignments used, quality = 0.96: HB2 LEU 86 + H LEU 86 OK 85 87 98 100 3.2-3.7 3.9=83, 1.8/1096=74, 3.1/3077=55, 3.1/3080=52...(17) HG LEU 86 + H LEU 86 OK 63 76 83 100 1.4-3.9 2.1/3077=69, 2.1/3080=66, 3075=59, 3.0/1096=56...(14) QB LEU 84 + H LEU 86 OK 35 65 55 97 3.4-5.1 2.5/383=48, 4.0/360=44, 3.1/361=39, 2.3/3023=26...(16) QB LEU 84 - H LEU 386 poor 18 65 28 - 3.2-9.2 HG LEU 87 - H LEU 86 far 5 68 8 - 3.3-6.2 HB2 LEU 86 - H LEU 386 far 2 87 3 - 2.5-15.6 HG LEU 86 - H LEU 386 far 2 76 3 - 3.1-15.9 HG LEU 87 - H LEU 386 far 0 68 0 - 5.3-9.4 QE MET 83 - H LEU 86 far 0 98 0 - 6.2-7.4 HB3 ARG 74 - H LEU 86 far 0 92 0 - 6.9-12.5 QE MET 83 - H LEU 386 far 0 98 0 - 8.5-12.6 HB3 GLU 41 - H LEU 86 far 0 95 0 - 8.6-12.4 QB ARG 48 - H LEU 86 far 0 100 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 10 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.1-3.4 3.9=82, 3.1/3077=54, 3.1/3080=52, 3.0/3075=50...(18) HB3 LEU 89 - H LEU 86 far 2 99 3 - 3.6-5.9 HB3 LEU 86 - H LEU 386 far 2 96 3 - 3.5-14.0 HB3 LEU 65 - H LEU 86 far 0 76 0 - 7.5-11.1 HB3 LEU 89 - H LEU 386 far 0 99 0 - 8.2-15.6 HB3 LEU 62 - H LEU 386 far 0 96 0 - 8.2-13.8 HB3 LEU 62 - H LEU 86 far 0 96 0 - 8.8-12.1 HB3 LEU 65 - H LEU 386 far 0 76 0 - 9.3-13.3 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 8 assignments used, quality = 0.42: QD2 LEU 87 + H LEU 86 OK 42 99 43 99 2.8-5.9 4.7/359=59, 847/377=44, 3.1/3105=40, 5.0/362=35...(14) QD2 LEU 87 - H LEU 386 far 15 99 15 - 3.3-6.6 QD2 LEU 68 - H LEU 86 far 0 73 0 - 7.9-12.4 QD2 LEU 68 - H LEU 386 far 0 73 0 - 8.2-15.4 HG LEU 65 - H LEU 86 far 0 92 0 - 8.2-12.3 HG LEU 65 - H LEU 386 far 0 92 0 - 9.7-13.9 Violated in 18 structures by 0.72 A. Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.2-2.7 3077=100, 827/3.0=70, 2.1/3080=66, 2.1/3075=60...(20) QD2 LEU 86 - H LEU 386 far 2 100 3 - 3.9-11.7 QG1 VAL 88 - H LEU 86 far 0 90 0 - 4.7-7.4 QG1 VAL 88 - H LEU 386 far 0 90 0 - 6.5-10.7 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.4-12.0 QG2 VAL 77 - H LEU 386 far 0 100 0 - 10.0-14.9 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.96 A increased from 3.73 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 1.6-3.7 3080=97, 2.1/3077=79, 2.1/3075=70, 3.1/1096=63...(20) QD1 LEU 86 - H LEU 386 far 5 97 5 - 4.0-13.6 Violated in 5 structures by 0.05 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 0 out of 7 assignments used, quality = 0.00: ?HB3 LEU 73 + H LEU 86 poor 11 40 28 - 4.9-6.4 QD1 LEU 73 + H LEU 86 far 2 99 3 - 4.5-6.9 QD1 LEU 73 + H LEU 386 far 0 99 0 - 5.6-8.7 HB3 ARG 44 + H LEU 86 far 0 99 0 - 7.0-11.0 QD2 LEU 62 + H LEU 86 far 0 100 0 - 7.5-11.4 QD2 LEU 62 + H LEU 386 far 0 100 0 - 8.1-12.0 Violated in 0 structures by 0.00 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 5.16 A increased from 4.12 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H LEU 86 OK 97 100 98 100 3.3-4.7 1784/382=73, 1786=73, 1102/359=71, 3065/3.9=63...(13) QD2 LEU 73 - H LEU 386 far 0 100 0 - 5.5-9.0 Violated in 0 structures by 0.00 A. Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + H LEU 87 OK 90 100 90 100 2.8-5.4 1788=99, 2.1/1103=74, 1101/359=55, 3065/1108=53...(12) QD2 LEU 73 - H LEU 387 far 7 100 8 - 4.6-7.7 Violated in 4 structures by 0.11 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 1 out of 8 assignments used, quality = 0.22: QD1 LEU 73 + H LEU 87 OK 22 100 23 100 4.5-6.4 3115/1104=87, 2.1/1102=77, 1927=66, 3130/1110=51...(10) ?HB3 LEU 73 - H LEU 87 poor 13 39 33 - 4.1-5.7 QD1 LEU 73 - H LEU 387 far 3 100 3 - 4.8-7.8 HB3 ARG 44 - H LEU 87 far 0 93 0 - 5.7-10.4 QD2 LEU 62 - H LEU 87 far 0 100 0 - 6.6-11.0 QD2 LEU 62 - H LEU 387 far 0 100 0 - 6.8-11.2 HB3 ARG 44 - H LEU 387 far 0 93 0 - 9.6-16.8 Violated in 18 structures by 0.72 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 10 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.2-2.6 3096=61, 2.1/3100=58, 3.1/1110=53, 3049/1105=47...(21) QD1 LEU 87 - H LEU 387 poor 20 99 20 - 2.0-7.3 QD1 LEU 84 - H LEU 387 far 0 99 0 - 4.0-8.2 QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.2-5.9 QD1 LEU 65 - H LEU 387 far 0 83 0 - 5.3-10.1 QD1 LEU 65 - H LEU 87 far 0 83 0 - 5.4-7.9 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.4-7.8 QD2 LEU 89 - H LEU 387 far 0 100 0 - 7.3-13.7 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 9 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 1.9-3.8 3049/1104=75, 827/3.6=70, 3077/359=63, 3.1/1108=58...(16) QG1 VAL 88 - H LEU 87 far 6 76 8 - 3.7-6.3 ?HB3 LEU 73 - H LEU 87 far 2 100 3 - 4.1-5.7 QG1 VAL 88 - H LEU 387 far 2 76 3 - 4.2-9.8 QD2 LEU 86 - H LEU 387 far 0 99 0 - 4.7-10.2 QG2 VAL 77 - H LEU 87 far 0 100 0 - 8.4-12.1 QG2 VAL 77 - H LEU 387 far 0 100 0 - 9.8-14.4 QG1 VAL 77 - H LEU 87 far 0 85 0 - 9.9-11.1 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 = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.2-4.2 2.1/1104=86, 2.1/3100=79, 847/2.9=79, 3.1/1110=72...(21) QD2 LEU 87 + H LEU 387 OK 55 100 58 95 2.4-5.2 4222/1788=39, 4223/1927=34, 3111/3100=27, 3091=25...(15) ?HB3 LEU 73 - H LEU 87 far 2 100 3 - 4.1-5.7 HG LEU 65 - H LEU 87 far 0 78 0 - 6.8-10.3 HG LEU 65 - H LEU 387 far 0 78 0 - 8.0-12.2 Violated in 0 structures by 0.00 A. Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.75 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.84: QG2 VAL 88 + H LEU 87 OK 84 87 98 100 3.3-5.0 4.0/364=69, 4.1/366=44, 6.6=38, 6.6/1104=35...(15) QG2 VAL 88 - H LEU 387 far 15 87 18 - 2.7-7.3 Violated in 4 structures by 0.04 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 1.6-3.6 3083=75, 1.8/3084=66, 1096/359=61, 3.1/1105=58...(16) HB3 LEU 89 - H LEU 87 far 15 100 15 - 4.0-5.8 HB3 LEU 86 - H LEU 387 far 2 100 3 - 3.1-12.8 ?HB3 LEU 73 - H LEU 87 far 2 85 3 - 4.1-5.7 HB3 LEU 65 - H LEU 87 far 0 90 0 - 5.7-9.0 HB3 LEU 62 - H LEU 387 far 0 85 0 - 6.3-12.5 HB3 LEU 65 - H LEU 387 far 0 90 0 - 6.6-12.0 HB3 LEU 89 - H LEU 387 far 0 100 0 - 7.0-13.7 HB3 LEU 62 - H LEU 87 far 0 85 0 - 7.6-10.7 Violated in 1 structures by 0.01 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.84 A increased from 3.07 A): 3 out of 13 assignments used, quality = 0.86: HG LEU 87 + H LEU 87 OK 68 68 100 100 1.7-4.0 2.1/1104=78, 3100=68, 3.0/1110=66, 2.1/3091=46...(18) HB2 LEU 86 + H LEU 87 OK 45 87 53 100 2.8-4.4 1.8/1108=69, 4.6=59, 3.9/359=53, 3.1/1105=53...(15) QB LEU 84 + H LEU 87 OK 22 65 35 95 2.9-4.9 2.5/3017=46, 3117/1104=29, 4.0/357=29, 3011=24...(16) QB LEU 84 - H LEU 387 poor 16 65 25 - 2.2-7.1 HG LEU 86 - H LEU 87 far 13 76 18 - 3.5-5.2 HB2 LEU 86 - H LEU 387 far 2 87 3 - 2.9-13.9 HG LEU 86 - H LEU 387 far 2 76 3 - 3.7-14.2 HG LEU 87 - H LEU 387 far 2 68 3 - 3.6-7.7 QE MET 83 - H LEU 87 far 0 98 0 - 6.4-7.8 HB3 ARG 74 - H LEU 87 far 0 92 0 - 7.3-11.8 HB3 GLU 41 - H LEU 87 far 0 95 0 - 7.4-12.4 QB ARG 48 - H LEU 87 far 0 100 0 - 8.0-13.6 QE MET 83 - H LEU 387 far 0 98 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 2.3-2.9 4.0=62, 3.1/1104=49, 3.0/3100=45, 4.2/364=33...(18) HB2 LEU 87 - H LEU 387 far 0 100 0 - 3.8-8.4 HB VAL 88 - H LEU 387 far 0 100 0 - 4.7-10.8 HB VAL 88 - H LEU 87 far 0 100 0 - 5.1-6.7 HG2 GLU 41 - H LEU 87 far 0 99 0 - 9.8-14.6 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 7 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.3 2.9=99, 1177/431=24, 3.6/445=24, 3232/449=19...(11) QB ALA 95 - H ALA 395 far 0 100 0 - 3.2-11.5 QG ARG 48 - H ALA 95 far 0 100 0 - 5.0-8.3 QG ARG 48 - H ALA 395 far 0 100 0 - 7.9-19.2 QG ARG 66 - H ALA 395 far 0 78 0 - 8.2-13.1 QG ARG 66 - H ALA 95 far 0 78 0 - 8.7-14.1 HG LEU 45 - H ALA 95 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.80: QD2 LEU 96 + H ALA 95 OK 80 99 80 100 3.7-5.9 2.1/1113=94, 5.7/1111=67, 1189/4.6=59, 7.0=49...(15) QD2 LEU 96 - H ALA 395 poor 7 99 28 25 2.2-12.4 3311/2.9=17, 3350=6, 3413/7.9=3 Violated in 7 structures by 0.27 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 1 out of 2 assignments used, quality = 0.50: QD1 LEU 96 + H ALA 95 OK 50 81 63 100 2.3-6.1 2.1/1112=49, 5.7/1111=46, 4.9/445=41, 1181/431=40...(18) QD1 LEU 96 - H ALA 395 far 8 81 10 - 3.9-14.3 Violated in 5 structures by 0.46 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 4 assignments used, quality = 0.42: QB TYR 52 + H ALA 95 OK 42 100 43 100 3.9-6.9 1713/1111=86, ~4166=54, ~246=43, ~1727=40...(11) QB TYR 52 - H ALA 395 far 2 100 3 - 4.7-10.8 HB2 ASP 120 - H ALA 395 far 0 73 0 - 9.0-14.2 HB2 ASP 120 - H ALA 95 far 0 73 0 - 9.9-14.1 Violated in 8 structures by 0.41 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; 5.50 A increased from 4.45 A): 2 out of 5 assignments used, quality = 0.86: HB3 CYS 69 + H VAL 88 OK 75 99 98 78 3.2-5.7 2557/1121=59, 2560/5.0=45 HG2 PRO 112 + H VAL 88 OK 43 78 55 99 4.2-7.7 4232/1121=78, 1129/401=72, 3789/1122=60, 3749/1124=29...(7) HG2 PRO 112 - H VAL 388 far 0 78 0 - 6.2-12.0 HB3 CYS 69 - H VAL 388 far 0 99 0 - 6.5-11.1 HG2 GLN 59 - H VAL 388 far 0 96 0 - 7.7-15.3 Violated in 0 structures by 0.00 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.51 A increased from 3.12 A): 2 out of 4 assignments used, quality = 0.97: HB2 LEU 87 + H VAL 88 OK 88 100 90 98 1.6-4.3 4.2=58, 1.8/1119=57, 3.0/1118=50, 1110/369=44...(12) HB VAL 88 + H VAL 88 OK 76 99 78 99 2.3-3.9 2.1/1121=72, 3.9=70, 2.1/1122=56, 1130/401=48...(11) HB2 LEU 87 - H VAL 388 far 0 100 0 - 4.3-9.3 HB VAL 88 - H VAL 388 far 0 99 0 - 5.1-9.5 Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 1 out of 13 assignments used, quality = 0.23: HG LEU 87 + H VAL 88 OK 23 96 25 97 1.6-5.3 3.0/1119=53, 3100/369=44, 2.1/3098=42, 3102=40...(12) HG LEU 87 - H VAL 388 far 12 96 13 - 3.0-9.0 HG3 PRO 112 - H VAL 88 far 0 71 0 - 5.1-9.4 HG LEU 86 - H VAL 388 far 0 98 0 - 5.1-14.9 HG LEU 86 - H VAL 88 far 0 98 0 - 5.3-8.2 HG LEU 84 - H VAL 88 far 0 78 0 - 5.3-9.0 HG LEU 84 - H VAL 388 far 0 78 0 - 6.4-11.1 HG3 PRO 112 - H VAL 388 far 0 71 0 - 6.6-12.8 QB ARG 48 - H VAL 88 far 0 93 0 - 7.1-11.5 HB3 ARG 74 - H VAL 88 far 0 100 0 - 8.3-14.4 HB3 GLU 41 - H VAL 88 far 0 100 0 - 8.3-12.9 QB ARG 48 - H VAL 388 far 0 93 0 - 8.7-15.3 QE MET 83 - H VAL 88 far 0 76 0 - 8.7-10.1 Violated in 14 structures by 0.69 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.05 A increased from 3.82 A): 1 out of 6 assignments used, quality = 0.65: HB3 LEU 87 + H VAL 88 OK 65 71 93 100 1.8-4.3 4.2=89, 3.0/1118=65, 4.0/369=51, 1.8/1117=48...(13) HB3 LEU 87 - H VAL 388 far 11 71 15 - 2.5-8.6 HG LEU 89 - H VAL 88 far 0 89 0 - 5.4-7.6 HG LEU 89 - H VAL 388 far 0 89 0 - 8.7-15.1 Violated in 1 structures by 0.01 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.40 A increased from 4.55 A): 3 out of 10 assignments used, quality = 0.99: HB3 LEU 89 + H VAL 88 OK 89 99 90 100 3.4-5.9 1131/401=89, 1146/405=69, 6.4/1121=52, 6.4/1122=48...(12) HB3 LEU 86 + H VAL 88 OK 65 100 65 100 4.3-6.0 1108/369=79, 3.9/362=59, 5.8/372=54, 6.9/1119=41...(11) HB3 LEU 65 + H VAL 88 OK 63 97 70 93 2.8-6.8 2364/4.0=67, ~3140=45, 2367/1124=38, 3.1/1123=28 HB3 LEU 62 - H VAL 88 poor 20 71 30 93 4.9-8.3 3.1/1124=72, 2297/365=54, 4197/4.0=28, ~3141=27 HB3 LEU 62 - H VAL 388 far 5 71 8 - 4.8-10.6 HB3 LEU 86 - H VAL 388 far 2 100 3 - 3.2-13.0 HB3 LEU 65 - H VAL 388 far 0 97 0 - 7.3-10.5 HB3 LEU 89 - H VAL 388 far 0 99 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.99: QG2 VAL 88 + H VAL 88 OK 99 100 100 100 1.4-2.7 3161=89, 676/3.0=54, 2.1/1122=49, 4.1/401=32...(15) QG2 VAL 88 - H VAL 388 far 2 100 3 - 3.2-6.4 Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 1 out of 8 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 100 100 100 100 2.0-4.0 4.0=98, 2.1/1121=85, 3166/365=48, ~676=39...(20) QG1 VAL 88 - H VAL 388 far 5 100 5 - 3.7-8.4 QD2 LEU 86 - H VAL 88 far 0 81 0 - 4.5-6.3 QD2 LEU 86 - H VAL 388 far 0 81 0 - 5.7-11.5 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.2-11.0 QG2 VAL 77 - H VAL 88 far 0 71 0 - 9.9-14.4 Violated in 1 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 4.17 A increased from 3.92 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.7-4.3 2.1/1118=80, 3098=63, 3.1/1119=61, 1104/369=59...(18) QD1 LEU 65 + H VAL 88 OK 49 95 70 73 3.5-5.6 ~3140=32, 292/321=27, 2361/1124=25, 1154/368=13...(6) QD1 LEU 87 - H VAL 388 far 7 100 8 - 4.1-7.8 QD1 LEU 65 - H VAL 388 far 0 95 0 - 4.9-8.5 QD2 LEU 89 - H VAL 88 far 0 100 0 - 5.3-6.8 QD1 LEU 84 - H VAL 88 far 0 100 0 - 5.3-7.6 QD1 LEU 84 - H VAL 388 far 0 100 0 - 6.4-9.5 QD2 LEU 89 - H VAL 388 far 0 100 0 - 8.2-12.6 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 1 out of 8 assignments used, quality = 0.30: QD2 LEU 62 + H VAL 88 OK 30 100 30 100 4.4-8.7 4207/4.0=86, 3148/1121=84, 2314/365=72, 3141/3.0=38...(10) QD2 LEU 62 - H VAL 388 far 2 100 3 - 4.8-9.2 QD1 LEU 73 - H VAL 88 far 0 100 0 - 5.7-8.3 HB3 ARG 44 - H VAL 88 far 0 93 0 - 5.8-10.1 QD1 LEU 73 - H VAL 388 far 0 100 0 - 6.9-9.4 HB3 ARG 44 - H VAL 388 far 0 93 0 - 9.4-17.6 Violated in 20 structures by 1.78 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.77 A increased from 4.02 A): 1 out of 9 assignments used, quality = 0.58: HG2 PRO 112 + H LEU 89 OK 58 60 98 99 2.3-4.7 1.8/3813=80, 3811=60, 2.3/470=52, 4232/4.1=46...(9) HG3 GLN 64 - H LEU 389 far 4 71 5 - 3.9-15.1 HG2 PRO 112 - H LEU 389 far 3 60 5 - 5.0-12.2 HB3 CYS 69 - H LEU 89 far 0 100 0 - 5.8-8.2 HG2 GLN 59 - H GLN 401 far 0 86 0 - 6.3-14.5 HG2 GLN 59 - H LEU 389 far 0 100 0 - 7.3-14.4 HG2 GLN 59 - H GLN 101 far 0 86 0 - 8.4-17.0 HB3 CYS 69 - H LEU 389 far 0 100 0 - 8.4-12.4 HG3 GLN 64 - H LEU 89 far 0 71 0 - 8.5-13.7 Violated in 0 structures by 0.00 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 10 assignments used, quality = 0.27: HB VAL 88 + H LEU 89 OK 27 100 30 90 1.6-4.2 2.1/3166=39, 4.5=38, 2.1/1138=36, 3.9/401=34...(10) QG GLU 99 - H GLN 101 far 13 75 18 - 3.1-4.5 HB2 LEU 87 - H LEU 89 far 0 100 0 - 3.6-6.4 QG GLU 125 - H GLN 101 far 0 68 0 - 5.3-13.0 QB GLN 107 - H GLN 401 far 0 58 0 - 5.3-21.4 HB2 LEU 87 - H LEU 389 far 0 100 0 - 6.1-11.0 HB VAL 88 - H LEU 389 far 0 100 0 - 6.2-10.4 QB GLN 107 - H GLN 101 far 0 58 0 - 8.3-10.3 HB2 PRO 126 - H GLN 101 far 0 81 0 - 8.7-18.3 QG GLU 99 - H GLN 401 far 0 75 0 - 9.1-18.2 Violated in 16 structures by 0.53 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 9 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.1-3.0 3.9=74, 3.1/3198=42, 1146/404=40, 3.1/3196=39...(15) HB3 LEU 62 - H LEU 89 far 0 71 0 - 4.1-7.0 HB3 LEU 65 - H LEU 89 far 0 97 0 - 4.3-7.2 HB3 LEU 86 - H LEU 389 far 0 100 0 - 4.6-14.3 HB3 LEU 62 - H LEU 389 far 0 71 0 - 4.6-10.4 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.4-7.0 HB3 LEU 65 - H LEU 389 far 0 97 0 - 6.1-10.8 HB3 LEU 89 - H LEU 389 far 0 99 0 - 7.7-13.8 Violated in 0 structures by 0.00 A. Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 65 + H LEU 89 far 12 93 13 - 3.5-5.6 QD1 LEU 87 + H LEU 89 far 9 63 15 - 2.7-6.2 QD1 LEU 65 + H LEU 389 far 0 93 0 - 5.0-8.1 QD1 LEU 87 + H LEU 389 far 0 63 0 - 5.2-8.8 QD1 LEU 84 + H LEU 89 far 0 63 0 - 6.9-9.0 QD1 LEU 84 + H LEU 389 far 0 63 0 - 8.6-11.2 HG LEU 73 + H LEU 89 far 0 73 0 - 8.8-12.1 Violated in 13 structures by 0.33 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 1 out of 8 assignments used, quality = 0.47: QD2 LEU 62 + H LEU 89 OK 47 100 48 100 3.0-7.4 2314=98, 4207/4.1=82, 3.1/2297=75, 3177/3.0=74...(12) QD2 LEU 62 - H LEU 389 far 7 100 8 - 3.9-8.3 HB3 ARG 44 - H LEU 89 far 0 93 0 - 6.4-11.2 QD1 LEU 73 - H LEU 89 far 0 100 0 - 7.8-9.9 QD1 LEU 73 - H LEU 389 far 0 100 0 - 8.9-11.1 QD2 LEU 62 - H GLN 101 far 0 86 0 - 9.3-13.8 QD2 LEU 62 - H GLN 401 far 0 86 0 - 9.9-14.0 Violated in 18 structures by 1.26 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 1 out of 15 assignments used, quality = 0.98: HB2 GLN 101 + H GLN 101 OK 98 99 100 99 2.1-2.6 1.8/1135=58, 3535=46, 3533/467=27, 3.0/4109=25...(22) HG3 GLN 101 - H GLN 101 far 12 97 13 - 1.8-4.6 QB GLU 99 - H GLN 101 far 0 87 0 - 4.3-5.2 HB3 PRO 97 - H GLN 401 far 0 60 0 - 5.2-20.6 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.2-6.0 HB3 PRO 58 - H GLN 401 far 0 97 0 - 6.0-13.6 HB2 GLU 125 - H GLN 101 far 0 100 0 - 6.2-13.9 HB3 PRO 58 - H GLN 101 far 0 97 0 - 6.6-11.6 HG LEU 68 - H LEU 389 far 0 58 0 - 6.7-16.2 QB GLU 99 - H GLN 401 far 0 87 0 - 7.9-19.8 HB2 GLN 101 - H GLN 401 far 0 99 0 - 8.4-20.5 QG PRO 126 - H GLN 101 far 0 100 0 - 8.6-15.5 HG3 GLN 101 - H GLN 401 far 0 97 0 - 8.7-22.8 HB2 GLU 41 - H LEU 89 far 0 80 0 - 8.7-14.1 HG LEU 68 - H LEU 89 far 0 58 0 - 9.4-12.3 Violated in 2 structures by 0.02 A. Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.30 A increased from 3.11 A): 1 out of 25 assignments used, quality = 0.65: HB3 GLN 101 + H GLN 101 OK 65 71 93 100 2.4-3.4 1.8/1134=79, 4.0=55, 3.0/4109=33, 3.0/4105=32...(21) HB VAL 104 - H GLN 101 far 0 97 0 - 4.4-7.4 HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.4-6.0 HB2 LEU 65 - H LEU 89 far 0 46 0 - 4.7-8.5 QB ARG 123 - H GLN 101 far 0 100 0 - 4.8-11.1 HB3 PRO 98 - H GLN 101 far 0 95 0 - 5.2-6.4 QB ARG 123 - H GLN 401 far 0 100 0 - 5.8-16.7 HB VAL 104 - H GLN 401 far 0 97 0 - 5.8-22.0 HG LEU 93 - H GLN 101 far 0 81 0 - 6.3-11.6 QB ARG 70 - H LEU 89 far 0 87 0 - 6.3-9.8 HB3 PRO 98 - H GLN 401 far 0 95 0 - 6.3-25.7 HB2 LEU 65 - H LEU 389 far 0 46 0 - 6.6-12.1 HB2 ARG 103 - H GLN 401 far 0 83 0 - 6.8-22.3 HG LEU 93 - H LEU 89 far 0 64 0 - 7.0-11.6 HB3 GLU 60 - H GLN 401 far 0 60 0 - 7.1-15.2 QB ARG 70 - H LEU 389 far 0 87 0 - 7.3-12.2 HB2 PRO 109 - H GLN 401 far 0 92 0 - 7.7-22.8 QB GLN 82 - H LEU 89 far 0 60 0 - 7.8-11.3 HG LEU 93 - H LEU 389 far 0 64 0 - 8.0-19.5 HB3 PRO 126 - H GLN 101 far 0 99 0 - 8.0-18.2 HB3 GLU 60 - H LEU 389 far 0 46 0 - 8.3-14.0 HB3 GLN 101 - H GLN 401 far 0 71 0 - 8.8-22.1 HB2 PRO 109 - H LEU 89 far 0 75 0 - 9.6-12.6 HB2 GLU 53 - H GLN 101 far 0 100 0 - 9.6-14.3 HG LEU 93 - H GLN 401 far 0 81 0 - 9.8-25.3 Violated in 6 structures by 0.08 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 19 assignments used, quality = 0.22: HB ILE 100 + H GLN 101 OK 22 100 23 99 3.1-4.2 3.0/474=45, 3494=41, 3495/454=40, 2.1/1677=40...(19) HG3 PRO 112 - H LEU 89 far 6 86 8 - 2.6-6.4 HG LEU 87 - H LEU 89 far 0 84 0 - 4.1-7.3 HG2 GLN 91 - H LEU 89 far 0 64 0 - 4.2-7.0 HG2 ARG 103 - H GLN 101 far 0 90 0 - 4.3-6.7 HG2 GLN 91 - H LEU 389 far 0 64 0 - 4.4-11.6 HG3 PRO 112 - H LEU 389 far 0 86 0 - 4.8-13.1 HG LEU 87 - H LEU 389 far 0 84 0 - 5.5-10.8 HG LEU 86 - H LEU 89 far 0 81 0 - 5.6-8.5 HG2 ARG 123 - H GLN 101 far 0 100 0 - 6.0-12.1 HG LEU 86 - H LEU 389 far 0 81 0 - 6.5-16.2 HB ILE 100 - H GLN 401 far 0 100 0 - 6.6-18.4 HG2 ARG 123 - H GLN 401 far 0 100 0 - 6.8-16.8 HB3 ARG 124 - H GLN 101 far 0 87 0 - 7.2-14.0 HG LEU 84 - H LEU 89 far 0 87 0 - 7.4-10.5 HB3 GLU 41 - H LEU 89 far 0 64 0 - 8.2-14.4 HG LEU 84 - H LEU 389 far 0 87 0 - 8.6-12.7 HG2 ARG 103 - H GLN 401 far 0 90 0 - 9.2-23.3 HB3 ARG 74 - H LEU 89 far 0 68 0 - 9.9-16.4 Violated in 20 structures by 0.79 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 2 out of 12 assignments used, quality = 0.98: HG12 ILE 100 + H GLN 101 OK 97 100 98 100 1.9-3.5 2.9/1136=68, 3493=57, 3492/454=56, 2.1/3489=52...(20) HB2 LEU 96 + H GLN 101 OK 39 63 63 99 2.7-5.2 3.1/1140=41, 4096/4109=37, 3.1/1141=35, 4090/4105=31...(16) QG ARG 66 - H LEU 389 poor 7 68 40 27 1.6-9.5 4198/4.3=12, 4230/4.3=12, 2.5/473=5, 2413/7.8=1 QB ALA 63 - H LEU 389 lone 2 60 43 9 2.0-9.1 4198/4.3=6, 4230/4.3=2 QG ARG 66 - H LEU 89 far 2 68 3 - 3.0-8.4 HB3 LEU 122 - H GLN 101 far 0 100 0 - 6.7-9.9 HG12 ILE 100 - H GLN 401 far 0 100 0 - 7.4-18.3 HB3 LEU 122 - H GLN 401 far 0 100 0 - 7.6-22.6 QB ALA 63 - H LEU 89 far 0 60 0 - 7.9-9.3 QG ARG 74 - H LEU 89 far 0 77 0 - 8.6-13.7 HB2 LEU 96 - H GLN 401 far 0 63 0 - 8.6-19.4 Violated in 0 structures by 0.00 A. Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.81: QG2 VAL 88 + H LEU 89 OK 81 83 98 100 1.4-3.6 4.1=83, 2.1/1139=66, 2.1/1130=63, 676/3.6=60...(15) QG1 VAL 119 - H GLN 101 poor 13 65 20 - 2.7-7.4 QG2 VAL 88 - H LEU 389 far 0 83 0 - 4.6-7.2 QG1 VAL 119 - H GLN 401 far 0 65 0 - 5.5-15.2 QG1 VAL 119 - H LEU 89 far 0 51 0 - 9.4-12.2 Violated in 2 structures by 0.02 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 1 out of 21 assignments used, quality = 0.67: QG1 VAL 88 + H LEU 89 OK 67 74 93 97 1.3-3.6 2.1/1138=48, 2.1/1130=47, 4.1=47, 4.0/365=28...(16) HB3 LEU 96 - H GLN 101 poor 20 60 35 93 2.5-6.2 3.1/1140=28, 3.1/1141=24, ~3509=22, ~3339=20...(17) QD1 ILE 100 - H GLN 101 far 14 97 15 - 1.6-4.0 QG2 ILE 100 - H GLN 101 far 7 98 8 - 3.1-4.1 QQG VAL 104 - H GLN 101 far 6 85 8 - 3.4-4.7 QD2 LEU 118 - H GLN 401 far 2 73 3 - 3.4-18.4 QD2 LEU 122 - H GLN 101 far 0 76 0 - 3.6-9.1 QD1 LEU 122 - H GLN 401 far 0 78 0 - 4.1-18.0 QD1 LEU 122 - H GLN 101 far 0 78 0 - 4.1-7.6 QQG VAL 104 - H GLN 401 far 0 85 0 - 4.4-15.7 QD2 LEU 86 - H LEU 89 far 0 87 0 - 4.6-7.4 QG1 VAL 88 - H LEU 389 far 0 74 0 - 4.6-8.4 QD1 ILE 100 - H GLN 401 far 0 97 0 - 4.9-13.5 QD2 LEU 122 - H GLN 401 far 0 76 0 - 5.8-17.4 QG2 ILE 100 - H GLN 401 far 0 98 0 - 6.1-15.0 QD2 LEU 86 - H LEU 389 far 0 87 0 - 6.4-12.9 QD2 LEU 118 - H GLN 101 far 0 73 0 - 7.8-11.0 HB3 LEU 96 - H GLN 401 far 0 60 0 - 8.0-18.9 QD2 LEU 118 - H LEU 89 far 0 58 0 - 8.1-12.6 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.3-10.4 Violated in 1 structures by 0.02 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.69 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + H GLN 101 OK 97 100 98 100 2.6-4.9 3331/2.9=83, 2.1/1141=67, 3463/1136=66, 4062/1134=66...(23) QD1 LEU 96 - H GLN 401 far 0 100 0 - 6.7-15.9 QD1 LEU 96 - H LEU 89 far 0 87 0 - 9.1-11.3 Violated in 1 structures by 0.02 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: QD2 LEU 96 + H GLN 101 OK 85 92 93 100 2.1-5.5 2.1/1140=85, 3472/3489=69, 3464/1136=66, 3502/2.9=66...(22) QD2 LEU 96 - H GLN 401 far 0 92 0 - 5.9-13.8 QD2 LEU 96 - H LEU 89 far 0 75 0 - 9.3-12.5 Violated in 4 structures by 0.05 A. Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 3 assignments used, quality = 0.00: HD3 ARG 70 + H GLU 90 far 0 78 0 - 6.6-14.6 HA CYS 69 + H GLU 90 far 0 68 0 - 6.7-9.5 HD3 ARG 70 + H GLU 390 far 0 78 0 - 8.7-12.8 Violated in 20 structures by 2.82 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.0-2.4 3.3=95, 1157/403=34, 3205/402=18, 5.8/1146=16...(10) QB GLU 90 - H GLU 390 far 0 100 0 - 3.8-16.8 HG2 GLU 113 - H GLU 390 far 0 99 0 - 4.2-15.4 HG3 GLN 64 - H GLU 390 far 0 98 0 - 4.7-15.0 HG3 GLN 59 - H GLU 390 far 0 73 0 - 7.4-14.3 HG2 GLN 59 - H GLU 390 far 0 60 0 - 8.0-14.9 HG2 GLU 113 - H GLU 90 far 0 99 0 - 8.5-12.8 HG3 GLN 64 - H GLU 90 far 0 98 0 - 9.4-15.6 QG GLN 82 - H GLU 90 far 0 63 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 4.10 A increased from 3.45 A): 1 out of 9 assignments used, quality = 0.97: HB2 LEU 89 + H GLU 90 OK 97 100 98 100 2.8-4.2 1.8/1146=79, 4.6=69, 3.9/404=55, 3.0/1145=50...(9) HB2 LEU 89 - H GLU 390 far 0 100 0 - 4.6-15.9 HB2 GLN 64 - H GLU 390 far 0 92 0 - 5.1-15.4 HG3 GLU 85 - H GLU 90 far 0 98 0 - 5.1-9.0 HG3 GLU 85 - H GLU 390 far 0 98 0 - 7.3-16.9 HG2 PRO 40 - H GLU 90 far 0 100 0 - 7.8-13.6 HG3 GLU 114 - H GLU 90 far 0 100 0 - 8.2-14.4 HG3 GLU 67 - H GLU 390 far 0 93 0 - 8.6-16.4 HG3 GLU 114 - H GLU 390 far 0 100 0 - 9.1-22.6 Violated in 2 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.67 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.88: HG LEU 89 + H GLU 90 OK 88 97 90 100 2.4-5.1 3.0/1146=77, 3.0/1144=75, 363/3.6=69, 3186=64...(9) HG LEU 89 - H GLU 390 far 0 97 0 - 6.8-18.3 HG2 ARG 70 - H GLU 90 far 0 76 0 - 7.1-12.9 HG3 PRO 109 - H GLU 90 far 0 65 0 - 7.6-11.2 Violated in 4 structures by 0.07 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 9 assignments used, quality = 0.94: HB3 LEU 89 + H GLU 90 OK 94 99 95 99 1.9-3.0 1.8/1144=72, 4.6=63, 1131/404=57, 3.0/1145=47...(10) HB3 LEU 62 - H GLU 390 far 5 71 8 - 2.4-13.3 HB3 LEU 86 - H GLU 90 far 0 100 0 - 4.7-6.0 HB3 LEU 65 - H GLU 90 far 0 97 0 - 4.9-8.0 HB3 LEU 62 - H GLU 90 far 0 71 0 - 5.1-8.4 HB3 LEU 89 - H GLU 390 far 0 99 0 - 6.1-16.5 HB3 LEU 86 - H GLU 390 far 0 100 0 - 6.8-16.7 HB3 LEU 65 - H GLU 390 far 0 97 0 - 7.2-13.3 Violated in 0 structures by 0.00 A. Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 far 6 63 10 - 3.2-6.6 QD1 LEU 65 + H GLU 390 far 0 63 0 - 4.4-10.5 QD2 LEU 93 + H GLU 90 far 0 90 0 - 5.2-8.9 HG LEU 73 + H GLU 90 far 0 97 0 - 8.7-12.7 QD2 LEU 93 + H GLU 390 far 0 90 0 - 9.1-18.5 Violated in 19 structures by 1.16 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 93 + H GLU 90 far 0 89 0 - 5.0-8.6 HG LEU 65 + H GLU 90 far 0 68 0 - 5.1-9.4 HG LEU 65 + H GLU 390 far 0 68 0 - 6.5-13.1 QD2 LEU 68 + H GLU 90 far 0 89 0 - 6.6-11.5 QD1 LEU 93 + H GLU 390 far 0 89 0 - 8.4-19.4 QD1 LEU 118 + H GLU 90 far 0 83 0 - 8.6-12.9 QD2 LEU 68 + H GLU 390 far 0 89 0 - 9.3-15.0 Violated in 20 structures by 1.35 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 7 100 8 - 3.1-12.4 QD PHE 92 + H GLN 91 far 0 100 0 - 5.5-6.6 H PHE 50 + H GLN 91 far 0 81 0 - 6.5-10.0 HZ PHE 92 + H GLN 391 far 0 73 0 - 7.1-16.0 HE22 GLN 59 + H GLN 391 far 0 100 0 - 7.6-13.1 H LEU 96 + H GLN 391 far 0 85 0 - 8.7-18.5 H LEU 96 + H GLN 91 far 0 85 0 - 8.7-10.5 HZ PHE 92 + H GLN 91 far 0 73 0 - 9.3-10.7 Violated in 17 structures by 0.54 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 5 assignments used, quality = 0.60: HZ PHE 47 + H GLN 91 OK 60 87 70 99 1.7-4.7 85=73, 288/3.3=55, 87/3.0=51, 3153/3155=42...(10) H LEU 86 - H GLN 91 far 0 99 0 - 6.5-9.1 HD1 TRP 72 - H GLN 91 far 0 81 0 - 7.3-14.6 H LEU 86 - H GLN 391 far 0 99 0 - 7.8-15.5 HZ PHE 47 - H GLN 391 far 0 87 0 - 7.8-15.3 Violated in 3 structures by 0.03 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 12 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.5-2.9 3.0=100 HA GLN 91 - H GLN 391 far 2 95 3 - 3.8-17.4 HA PHE 92 - H GLN 91 far 0 97 0 - 4.2-5.9 HA PHE 92 - H GLN 391 far 0 97 0 - 4.6-14.7 HA PRO 112 - H GLN 391 far 0 100 0 - 5.3-15.9 HA PRO 112 - H GLN 91 far 0 100 0 - 5.3-8.4 HA GLN 59 - H GLN 391 far 0 65 0 - 5.7-11.3 HB3 SER 111 - H GLN 91 far 0 97 0 - 7.6-11.9 HA ARG 46 - H GLN 91 far 0 100 0 - 8.2-12.4 HB3 SER 111 - H GLN 391 far 0 97 0 - 8.2-19.0 HA GLN 59 - H GLN 91 far 0 65 0 - 8.5-11.8 HA GLN 105 - H GLN 91 far 0 98 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 86 + H GLN 91 far 5 93 5 - 4.3-7.2 HA GLU 60 + H GLN 391 far 0 85 0 - 5.9-10.4 HA LEU 86 + H GLN 391 far 0 93 0 - 7.4-16.4 HA GLU 67 + H GLN 391 far 0 99 0 - 9.5-14.0 HA GLU 67 + H GLN 91 far 0 99 0 - 9.5-12.2 Violated in 20 structures by 1.54 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 1 out of 5 assignments used, quality = 0.30: QD2 LEU 65 + H GLN 91 OK 30 100 30 100 3.4-6.7 3217/3.3=57, 291/85=55, 4296/5.2=49, 1171/413=49...(15) HG2 ARG 44 - H GLN 91 far 5 98 5 - 3.2-10.8 QD2 LEU 65 - H GLN 391 far 0 100 0 - 5.0-10.6 HG2 ARG 44 - H GLN 391 far 0 98 0 - 9.1-19.7 Violated in 18 structures by 0.62 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 5.08 A increased from 4.06 A): 2 out of 10 assignments used, quality = 0.98: QD1 LEU 65 + H GLN 91 OK 92 99 93 100 3.0-5.5 2.1/1153=84, 2401/413=71, 292/85=58, 4286/1158=56...(16) QD2 LEU 89 + H GLN 91 OK 78 98 80 99 3.2-5.8 4.8/403=63, 6.0/1157=48, 3185/1158=40, 856/6.9=38...(13) QD1 LEU 65 - H GLN 391 far 12 99 13 - 2.9-10.1 QD2 LEU 89 - H GLN 391 far 10 98 10 - 4.4-14.8 QD1 LEU 87 - H GLN 391 far 2 99 3 - 4.3-11.7 QD1 LEU 87 - H GLN 91 far 2 99 3 - 5.3-8.0 QD2 LEU 45 - H GLN 91 far 0 89 0 - 6.4-10.5 QD1 LEU 84 - H GLN 391 far 0 99 0 - 8.6-12.2 QD1 LEU 84 - H GLN 91 far 0 99 0 - 9.2-11.6 Violated in 1 structures by 0.00 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.48 A increased from 4.21 A): 1 out of 6 assignments used, quality = 0.93: HG3 GLN 91 + H GLN 91 OK 93 95 100 99 1.6-4.6 5.2=66, 5.4/413=45, 3216/1153=42, 6.8/1157=27...(13) HB3 LEU 62 - H GLN 391 poor 16 78 20 - 1.7-11.7 HG3 GLN 91 - H GLN 391 far 2 95 3 - 3.9-14.0 HB3 LEU 62 - H GLN 91 far 2 78 3 - 4.4-8.6 QG2 THR 56 - H GLN 391 far 0 98 0 - 8.8-13.4 Violated in 4 structures by 0.01 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 11 assignments used, quality = 0.00: HB2 LEU 62 + H GLN 391 far 6 73 8 - 1.8-11.8 HG LEU 89 + H GLN 91 far 0 100 0 - 4.6-7.1 HB2 LEU 62 + H GLN 91 far 0 73 0 - 5.2-9.0 HG LEU 89 + H GLN 391 far 0 100 0 - 6.4-17.7 HB2 LEU 45 + H GLN 91 far 0 65 0 - 6.5-12.3 QB LEU 84 + H GLN 391 far 0 65 0 - 6.7-11.1 HG2 ARG 70 + H GLN 91 far 0 90 0 - 7.6-14.2 QB LEU 84 + H GLN 91 far 0 65 0 - 7.7-10.4 HG3 PRO 109 + H GLN 91 far 0 83 0 - 8.5-11.6 HG3 PRO 109 + H GLN 391 far 0 83 0 - 9.9-21.3 Violated in 17 structures by 1.38 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.71 A increased from 3.50 A): 1 out of 9 assignments used, quality = 0.94: QB GLU 90 + H GLN 91 OK 94 98 100 96 2.0-3.7 4.0=77, 3.3/403=52, 1164/413=25, 6.8/1155=16...(9) HG2 GLU 113 - H GLN 391 far 5 92 5 - 3.0-13.2 HG3 GLN 64 - H GLN 391 far 0 100 0 - 4.3-13.2 QB GLU 90 - H GLN 391 far 0 98 0 - 4.6-16.3 HG2 GLN 59 - H GLN 391 far 0 78 0 - 5.5-12.8 HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.2-8.8 HG2 GLU 113 - H GLN 91 far 0 92 0 - 8.2-13.1 HG3 GLN 64 - H GLN 91 far 0 100 0 - 8.2-13.8 HB3 CYS 69 - H GLN 391 far 0 63 0 - 8.8-15.3 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.99 A increased from 4.20 A): 1 out of 5 assignments used, quality = 0.93: HB2 PHE 92 + H GLN 91 OK 93 95 100 98 3.8-5.0 4.0/413=75, 7.2=33, 3168/6.9=33, 4286/1154=29...(11) HD2 ARG 66 - H GLN 391 far 7 68 10 - 3.1-11.9 HB2 PHE 92 - H GLN 391 far 0 95 0 - 5.7-15.5 HA CYS 69 - H GLN 91 far 0 100 0 - 6.7-10.8 HD2 ARG 66 - H GLN 91 far 0 68 0 - 7.9-11.4 Violated in 4 structures by 0.02 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 4.97 A increased from 3.97 A): 1 out of 11 assignments used, quality = 0.94: QG1 VAL 88 + H GLN 91 OK 94 100 95 99 2.8-5.3 3.2/3155=66, 1169/413=60, 1122/368=42, 150/6.8=35...(16) QG1 VAL 88 - H GLN 391 poor 10 100 28 38 1.6-9.9 4207/2312=23, 2769/420=10, 2262/2312=9 QD1 LEU 93 - H GLN 91 far 6 73 8 - 4.7-7.6 QD2 LEU 86 - H GLN 91 far 0 81 0 - 5.8-8.4 QD1 LEU 93 - H GLN 391 far 0 73 0 - 7.2-18.6 QD2 LEU 86 - H GLN 391 far 0 81 0 - 7.8-14.4 QD2 LEU 118 - H GLN 91 far 0 100 0 - 8.8-13.8 HB3 LEU 96 - H GLN 91 far 0 98 0 - 9.4-13.1 QD2 LEU 118 - H GLN 391 far 0 100 0 - 9.6-19.0 QD1 LEU 118 - H GLN 91 far 0 81 0 - 9.9-12.7 Violated in 2 structures by 0.08 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 5 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 391 far 17 97 18 - 3.3-8.3 QG2 VAL 88 + H GLN 91 far 2 97 3 - 4.2-5.9 QG1 VAL 119 + H GLN 391 far 0 99 0 - 8.8-16.6 QG1 VAL 119 + H GLN 91 far 0 99 0 - 9.1-11.0 Violated in 13 structures by 0.65 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 7 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.0 3.5=100 HB3 LEU 62 - HE22 GLN 91 poor 15 68 23 - 1.8-10.3 HG3 GLN 91 - HE22 GLN 391 far 15 98 15 - 3.6-14.0 HB3 LEU 62 - HE22 GLN 391 far 12 68 18 - 3.7-10.7 QG2 THR 56 - HE22 GLN 391 far 0 100 0 - 5.5-13.1 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 5.9-11.9 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 5.50 A increased from 4.46 A): 2 out of 10 assignments used, quality = 0.93: QB ALA 95 + HE22 GLN 91 OK 87 99 88 100 2.0-5.6 1719=98, 1720/1.7=94, 2.9/446=71, ~416=48...(8) QG ARG 48 + HE22 GLN 91 OK 45 100 48 95 3.1-7.4 3.4/1995=65, ~414=58, ~1996=55, 1064/1.7=19 QB ALA 95 - HE22 GLN 391 far 15 99 15 - 1.9-12.5 QG ARG 66 - HE22 GLN 391 far 8 63 13 - 2.2-9.8 QG ARG 66 - HE22 GLN 91 far 2 63 3 - 5.8-11.5 QG ARG 48 - HE22 GLN 391 far 0 100 0 - 5.9-19.5 HG LEU 45 - HE22 GLN 91 far 0 100 0 - 6.8-13.0 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.3-12.3 QB ALA 43 - HE22 GLN 91 far 0 97 0 - 8.4-13.4 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 6 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.1-4.0 3.5=100 HG2 GLN 91 - HE22 GLN 391 far 17 99 18 - 3.0-14.3 HG3 PRO 112 - HE22 GLN 391 far 2 98 3 - 5.0-11.6 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 6.4-13.4 HG LEU 87 - HE22 GLN 391 far 0 78 0 - 6.5-14.3 HG3 PRO 112 - HE22 GLN 91 far 0 98 0 - 6.8-13.1 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): 1 out of 10 assignments used, quality = 0.95: QB GLU 90 + H PHE 92 OK 95 100 95 100 4.3-5.6 1157/413=87, 1143/406=70, 6.4=64, 5.4/2935=51...(12) HG3 GLN 59 - H PHE 392 poor 15 73 20 - 3.4-11.1 QB GLU 90 - H PHE 392 far 7 100 8 - 4.3-15.8 HG2 GLU 113 - H PHE 392 poor 7 99 28 24 2.3-11.6 3833/2317=18, 3833/1172=7 HG3 GLN 64 - H PHE 392 far 5 98 5 - 3.3-12.2 HG2 GLN 59 - H PHE 392 far 5 60 8 - 3.4-11.6 HG3 GLN 64 - H PHE 92 far 0 98 0 - 6.5-12.5 HG2 GLU 113 - H PHE 92 far 0 99 0 - 7.0-11.9 HG2 GLN 59 - H PHE 92 far 0 60 0 - 9.0-13.4 HG3 GLN 59 - H PHE 92 far 0 73 0 - 9.9-12.9 Violated in 2 structures by 0.01 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 1 out of 4 assignments used, quality = 0.79: HB VAL 88 + H PHE 92 OK 79 100 80 99 2.5-5.7 2.1/1169=84, 3.0/3158=71, 6.1/2935=45, 7.8/406=29...(6) HB VAL 88 - H PHE 392 far 5 100 5 - 4.5-11.1 HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.5-9.6 HB2 LEU 87 - H PHE 392 far 0 100 0 - 8.4-14.0 Violated in 2 structures by 0.01 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 2 out of 11 assignments used, quality = 0.58: HB3 PRO 112 + H PHE 92 OK 46 98 63 76 3.1-5.8 3796/1169=42, 3751/1172=21, 144/4.5=19, 1042/3.0=10...(8) QB ALA 61 + H PHE 92 OK 22 99 25 89 2.2-8.1 4.9/428=40, 1598/2401=33, 1597/2409=31, 6.0/1172=17...(11) HB3 PRO 112 - H PHE 392 far 10 98 10 - 1.9-12.8 QB ALA 61 - H PHE 392 far 2 99 3 - 4.3-9.8 HB3 GLU 113 - H PHE 392 far 0 85 0 - 5.2-14.6 HG LEU 96 - H PHE 92 far 0 71 0 - 7.3-10.9 HB3 PRO 109 - H PHE 392 far 0 95 0 - 8.2-19.3 HB3 GLU 113 - H PHE 92 far 0 85 0 - 8.4-12.8 HB3 PRO 109 - H PHE 92 far 0 95 0 - 8.5-11.7 HG LEU 96 - H PHE 392 far 0 71 0 - 8.7-17.7 QB ARG 46 - H PHE 92 far 0 71 0 - 9.2-12.4 Violated in 5 structures by 0.10 A. Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 4.7-8.1 HB3 LEU 87 + H PHE 92 far 0 71 0 - 6.6-9.2 HG LEU 89 + H PHE 392 far 0 89 0 - 6.9-16.6 HB3 LEU 87 + H PHE 392 far 0 71 0 - 7.5-13.0 Violated in 20 structures by 2.10 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 2 out of 8 assignments used, quality = 0.56: HB3 LEU 62 + H PHE 92 OK 37 85 48 92 3.4-7.6 3.0/428=70, 3.1/1172=34, 4197/1169=22, ~3228=22...(9) HB3 LEU 65 + H PHE 92 OK 29 90 33 99 3.1-6.9 3.1/2401=66, 3.1/1171=51, 315/425=42, ~2394=39...(10) HB3 LEU 62 - H PHE 392 poor 8 85 25 37 3.2-10.1 3.1/1172=15, ~3228=9, 2284/2317=6, 4197/2769=4...(7) HB3 LEU 89 - H PHE 92 far 0 100 0 - 5.2-6.5 HB3 LEU 65 - H PHE 392 far 0 90 0 - 6.4-12.6 HB3 LEU 89 - H PHE 392 far 0 100 0 - 7.1-15.5 HB3 LEU 86 - H PHE 92 far 0 100 0 - 7.6-10.1 HB3 LEU 86 - H PHE 392 far 0 100 0 - 8.9-17.1 Violated in 5 structures by 0.16 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.61 A increased from 4.34 A): 1 out of 12 assignments used, quality = 0.97: QG1 VAL 88 + H PHE 92 OK 97 100 98 100 2.0-4.9 2769=72, 150/4.5=57, 2.1/1165=55, 3.2/3158=51...(17) QG1 VAL 88 - H PHE 392 poor 10 100 28 38 3.3-8.9 2769=15, 4207/1172=13, 2262/2317=8, 1159/413=5 QD1 LEU 93 - H PHE 92 far 4 73 5 - 4.3-7.0 QD1 LEU 93 - H PHE 392 far 0 73 0 - 7.2-17.4 HB3 LEU 96 - H PHE 92 far 0 98 0 - 7.2-11.3 QD2 LEU 86 - H PHE 92 far 0 81 0 - 7.5-10.1 QD2 LEU 118 - H PHE 92 far 0 100 0 - 7.8-12.1 QD1 LEU 118 - H PHE 392 far 0 81 0 - 8.4-18.0 QD2 LEU 118 - H PHE 392 far 0 100 0 - 8.5-17.4 HB3 LEU 96 - H PHE 392 far 0 98 0 - 8.7-18.5 QD1 LEU 118 - H PHE 92 far 0 81 0 - 8.9-11.2 QD2 LEU 86 - H PHE 392 far 0 81 0 - 9.4-14.5 Violated in 1 structures by 0.02 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 4.41 A increased from 3.71 A): 2 out of 6 assignments used, quality = 0.98: QD1 LEU 65 + H PHE 92 OK 97 99 98 100 1.5-4.6 2401=98, 2394/3.0=80, 4286/4.0=53, 2.1/1171=53...(21) QD2 LEU 89 + H PHE 92 OK 35 76 48 98 3.7-5.7 3.8/2935=44, 4.8/406=35, 3234/429=35, 3200/4.5=29...(13) QD1 LEU 65 - H PHE 392 far 12 99 13 - 3.3-8.8 QD2 LEU 89 - H PHE 392 far 4 76 5 - 4.5-13.9 QD1 LEU 87 - H PHE 92 far 0 81 0 - 6.2-8.9 QD1 LEU 87 - H PHE 392 far 0 81 0 - 6.5-12.1 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.33 A increased from 4.49 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 65 + H PHE 92 OK 95 100 95 100 2.6-5.6 2.1/2401=93, 2409=90, 3229/3.0=72, 1153/413=71...(21) QD2 LEU 65 - H PHE 392 far 2 100 3 - 5.6-9.3 HG2 ARG 44 - H PHE 92 far 0 100 0 - 6.0-12.7 Violated in 4 structures by 0.04 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 5.50 A increased from 4.88 A): 2 out of 3 assignments used, quality = 0.91: QD2 LEU 62 + H PHE 92 OK 85 100 85 100 1.1-8.0 3.9/428=76, 2317=68, 4207/1169=66, 2361/2401=55...(24) QD2 LEU 62 + H PHE 392 OK 37 100 38 100 1.3-8.6 4215/4.4=81, 4216/6.4=50, 2317=30, 4208/4.9=29...(16) HB3 ARG 44 - H PHE 92 far 0 99 0 - 6.7-10.8 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 2 out of 3 assignments used, quality = 0.56: QD2 LEU 62 + H LEU 93 OK 41 100 43 98 1.9-9.6 2308/440=52, 3228/3.6=43, 166/6.4=40, 4212/4.7=38...(13) QD2 LEU 62 + H LEU 393 OK 26 100 28 93 2.1-10.2 4215/4.5=71, 4216/6.6=39, 3228/3.6=18, 3237/4.5=16...(11) HB3 ARG 44 - H LEU 93 far 0 93 0 - 8.6-13.1 Violated in 11 structures by 0.24 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 1 out of 7 assignments used, quality = 0.28: HG2 GLN 101 + H GLY 94 OK 28 73 50 76 4.6-6.6 3.5/433=39, 3503/1181=37, 3269/3292=21, 1183/8.0=14 HG3 GLU 60 - H GLY 394 far 0 100 0 - 5.8-11.5 HB VAL 88 - H GLY 94 far 0 65 0 - 6.1-9.8 HB VAL 88 - H GLY 394 far 0 65 0 - 6.5-14.9 HG2 GLN 101 - H GLY 394 far 0 73 0 - 7.3-21.2 HG3 GLU 60 - H GLY 94 far 0 100 0 - 7.8-16.0 HB2 LEU 87 - H GLY 394 far 0 76 0 - 9.9-17.5 Violated in 13 structures by 0.37 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 0 out of 11 assignments used, quality = 0.00: HG2 PRO 58 + H LEU 393 far 2 99 3 - 5.0-13.5 HB2 GLN 64 + H LEU 393 far 0 92 0 - 5.8-15.0 HG2 PRO 58 + H LEU 93 far 0 99 0 - 5.9-13.4 HB2 LEU 89 + H LEU 93 far 0 100 0 - 6.3-8.3 HG3 GLU 114 + H LEU 393 far 0 100 0 - 6.8-21.1 HG3 GLU 114 + H LEU 93 far 0 100 0 - 7.1-11.1 HB VAL 119 + H LEU 393 far 0 100 0 - 7.4-19.3 HB VAL 119 + H LEU 93 far 0 100 0 - 7.6-10.9 HB2 LEU 89 + H LEU 393 far 0 100 0 - 8.1-17.2 HB2 GLN 64 + H LEU 93 far 0 92 0 - 9.2-15.0 HG2 PRO 97 + H LEU 93 far 0 90 0 - 9.7-12.8 Violated in 19 structures by 1.23 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 4.07 A increased from 3.62 A): 1 out of 13 assignments used, quality = 0.84: HB2 LEU 93 + H GLY 94 OK 84 89 95 100 2.1-4.0 3280=70, 1.8/3283=70, 3.1/1179=56, 4.0/438=55...(15) HB3 GLN 101 - H GLY 94 far 2 100 3 - 4.3-8.2 HB3 GLU 113 - H GLY 394 far 2 60 3 - 4.3-15.2 HB2 LEU 93 - H GLY 394 far 0 89 0 - 5.0-21.1 HB2 LEU 65 - H GLY 94 far 0 100 0 - 5.4-9.7 HB VAL 104 - H GLY 394 far 0 87 0 - 6.8-22.5 HB VAL 104 - H GLY 94 far 0 87 0 - 7.0-10.5 HG LEU 118 - H GLY 394 far 0 95 0 - 7.3-20.0 HB2 LEU 65 - H GLY 394 far 0 100 0 - 8.0-16.5 HB3 GLN 101 - H GLY 394 far 0 100 0 - 9.2-22.9 HG LEU 118 - H GLY 94 far 0 95 0 - 9.3-12.4 HB3 GLU 113 - H GLY 94 far 0 60 0 - 9.5-15.6 QB ARG 46 - H GLY 94 far 0 76 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 1 out of 9 assignments used, quality = 0.89: QB ALA 95 + H GLY 94 OK 89 99 90 100 3.3-4.8 2.9/431=83, 1725=67, 2.1/434=52, 3232/435=31...(16) QB ALA 95 - H GLY 394 far 2 99 3 - 4.1-12.7 QG ARG 48 - H GLY 94 lone 0 96 23 0 3.4-7.2 HG12 ILE 100 - H GLY 394 far 0 60 0 - 7.8-20.4 QG ARG 66 - H GLY 394 far 0 92 0 - 7.9-12.9 HG12 ILE 100 - H GLY 94 far 0 60 0 - 7.9-10.2 HG LEU 45 - H GLY 94 far 0 98 0 - 8.0-13.1 QG ARG 48 - H GLY 394 far 0 96 0 - 8.8-20.8 QG ARG 66 - H GLY 94 far 0 92 0 - 8.8-13.5 Violated in 3 structures by 0.05 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 4.45 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.3-4.4 3283=97, 1.8/1176=86, 765/438=69, 3.1/1179=66...(15) HB3 LEU 65 - H GLY 94 far 0 97 0 - 5.4-9.7 HB3 LEU 93 - H GLY 394 far 0 98 0 - 6.2-21.8 HB3 LEU 89 - H GLY 394 far 0 65 0 - 6.9-19.1 HB3 LEU 65 - H GLY 394 far 0 97 0 - 7.9-16.7 HB3 LEU 89 - H GLY 94 far 0 65 0 - 8.4-10.2 HB3 LEU 45 - H GLY 94 far 0 57 0 - 8.5-14.4 Violated in 2 structures by 0.01 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 1 out of 13 assignments used, quality = 0.22: QD1 LEU 93 + H GLY 94 OK 22 89 25 100 3.5-5.3 3.1/1176=61, 2.1/3292=59, 5.0=59, 3.1/3283=57...(17) HB3 LEU 96 - H GLY 94 far 7 100 8 - 4.0-8.5 QG1 VAL 88 - H GLY 394 far 2 97 3 - 4.4-11.8 QD1 LEU 93 - H GLY 394 far 2 89 3 - 3.1-19.4 HB3 LEU 96 - H GLY 394 far 0 100 0 - 4.9-19.5 QD1 LEU 118 - H GLY 394 far 0 93 0 - 5.2-18.5 QG1 VAL 88 - H GLY 94 far 0 97 0 - 5.5-8.3 QD2 LEU 118 - H GLY 394 far 0 100 0 - 7.2-17.6 QD1 LEU 118 - H GLY 94 far 0 93 0 - 7.5-10.8 QD2 LEU 118 - H GLY 94 far 0 100 0 - 8.1-12.0 QG2 ILE 100 - H GLY 394 far 0 87 0 - 8.8-17.9 QG2 ILE 100 - H GLY 94 far 0 87 0 - 8.8-11.4 QD2 LEU 86 - H GLY 394 far 0 63 0 - 9.9-17.9 Violated in 19 structures by 0.52 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.77 A increased from 4.24 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 3.5-4.6 3292=99, 2.1/1179=87, 881/3.6=82, 3.1/1176=76...(18) QD2 LEU 93 - H GLY 394 far 2 100 3 - 3.7-18.6 QD1 LEU 89 - H GLY 394 far 0 81 0 - 5.9-17.6 QD1 LEU 89 - H GLY 94 far 0 81 0 - 6.8-10.0 QD1 LEU 45 - H GLY 94 far 0 71 0 - 8.3-12.6 Violated in 2 structures by 0.03 A. Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 5.50 A increased from 4.87 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 96 + H GLY 94 OK 79 99 80 100 3.1-6.2 3332/3.6=84, 3318/3292=71, 1113/431=70, 3357/438=63...(15) QD1 LEU 96 - H GLY 394 far 10 99 10 - 4.9-16.1 Violated in 5 structures by 0.15 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 4 assignments used, quality = 0.00: HB3 ASP 120 + H LEU 396 far 0 95 0 - 5.9-13.0 HG2 GLN 64 + H LEU 96 far 0 99 0 - 7.4-13.4 HG2 GLN 64 + H LEU 396 far 0 99 0 - 8.2-16.0 HB3 ASP 120 + H LEU 96 far 0 95 0 - 9.2-14.0 Violated in 20 structures by 2.30 A. Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 10 assignments used, quality = 0.95: HG2 GLN 101 + H LEU 96 OK 95 100 95 100 1.9-5.2 4096/1186=74, 1.8/4101=60, 656/462=58, 3503/4.9=53...(12) HG3 GLU 60 - H LEU 396 far 13 89 15 - 3.5-10.8 HB2 PRO 58 - H LEU 96 far 10 78 13 - 4.2-9.2 HB2 PRO 58 - H LEU 396 poor 9 78 28 40 1.8-11.0 3.0/2162=12, 1.8/4254=9, ~3341=7, ~3344=6...(8) HG2 GLN 101 - H LEU 396 far 2 100 3 - 4.4-18.9 HG3 GLU 60 - H LEU 96 far 0 89 0 - 5.4-12.9 QG GLN 105 - H LEU 96 far 0 60 0 - 7.0-10.4 QG GLN 105 - H LEU 396 far 0 60 0 - 7.8-22.5 HB2 PRO 98 - H LEU 96 far 0 63 0 - 8.7-10.2 HG2 GLU 114 - H LEU 396 far 0 85 0 - 9.3-19.7 Violated in 1 structures by 0.02 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.97 A increased from 4.41 A): 2 out of 13 assignments used, quality = 0.68: HB2 GLN 101 + H LEU 96 OK 57 65 88 99 3.4-5.9 3.0/462=69, 3.0/1183=64, 3.0/4101=56, 3316/3.8=40...(11) HG3 GLN 101 + H LEU 96 OK 26 76 35 100 3.4-6.3 1.8/1183=78, 3.8/462=60, 4101=54, 4090/1186=52...(12) HB3 GLU 60 - H LEU 396 far 11 71 15 - 1.5-9.9 HB3 GLU 60 - H LEU 96 far 2 71 3 - 5.2-11.9 HG3 GLN 101 - H LEU 396 far 0 76 0 - 5.5-20.5 HB2 GLN 101 - H LEU 396 far 0 65 0 - 5.6-18.7 HB3 PRO 97 - H LEU 96 far 0 100 0 - 5.9-7.1 HB3 PRO 97 - H LEU 396 far 0 100 0 - 7.0-19.0 QB GLU 54 - H LEU 96 far 0 96 0 - 7.2-10.6 QB GLU 54 - H LEU 396 far 0 96 0 - 7.4-14.5 HB2 GLU 113 - H LEU 396 far 0 95 0 - 8.3-13.9 QB GLU 99 - H LEU 96 far 0 90 0 - 8.7-10.1 QB GLU 99 - H LEU 396 far 0 90 0 - 9.7-19.1 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.40: HG LEU 96 + H LEU 96 OK 40 100 43 93 1.3-4.5 3.0/1186=51, 2.1/1189=45, 2.1/1188=36, 4.9=34...(8) QB ALA 61 - H LEU 96 poor 5 81 25 23 1.6-6.6 3310/3.6=22 HG LEU 96 - H LEU 396 far 2 100 3 - 3.5-16.0 QB ALA 61 - H LEU 396 far 2 81 3 - 3.6-10.5 HB3 PRO 109 - H LEU 96 far 0 93 0 - 8.7-13.7 HB3 PRO 109 - H LEU 396 far 0 93 0 - 9.3-19.1 HB2 LEU 122 - H LEU 96 far 0 73 0 - 9.6-13.9 Violated in 11 structures by 0.41 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 7 assignments used, quality = 0.62: HB2 LEU 96 + H LEU 96 OK 62 63 100 98 2.2-3.5 3.8=76, 3.0/1185=50, 3.1/1189=40, 3.1/1188=34...(10) HB2 LEU 96 - H LEU 396 far 0 63 0 - 4.2-17.1 HG12 ILE 100 - H LEU 96 far 0 100 0 - 5.0-7.1 HG12 ILE 100 - H LEU 396 far 0 100 0 - 5.1-16.8 QB ALA 63 - H LEU 396 far 0 76 0 - 5.7-10.3 QB ALA 63 - H LEU 96 far 0 76 0 - 6.9-11.7 QG ARG 66 - H LEU 396 far 0 85 0 - 9.8-16.0 Violated in 4 structures by 0.02 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 4.01 A increased from 3.77 A): 1 out of 12 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 2.2-3.9 3.8=100 QD1 ILE 100 - H LEU 396 far 9 73 13 - 3.0-12.7 HB3 LEU 96 - H LEU 396 far 9 90 10 - 2.7-16.3 QD1 ILE 100 - H LEU 96 far 7 73 10 - 4.1-6.1 QD1 LEU 118 - H LEU 396 far 2 63 3 - 4.0-16.1 QG2 ILE 100 - H LEU 396 far 0 100 0 - 5.9-14.7 QG2 ILE 100 - H LEU 96 far 0 100 0 - 6.1-8.1 QD2 LEU 118 - H LEU 396 far 0 97 0 - 6.6-15.2 QG1 VAL 88 - H LEU 396 far 0 100 0 - 6.6-12.0 QD1 LEU 118 - H LEU 96 far 0 63 0 - 6.9-10.6 QG1 VAL 88 - H LEU 96 far 0 100 0 - 7.4-10.6 QD2 LEU 118 - H LEU 96 far 0 97 0 - 7.9-11.7 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.72 A increased from 3.78 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 1.1-4.3 4.9=90, 2.1/1185=87, 2.1/1189=84, 3.1/1186=84...(16) QD1 LEU 96 - H LEU 396 far 15 100 15 - 1.9-13.8 Violated in 0 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 1.6-4.1 2.1/1185=81, 3.1/1186=74, 1743/3.8=68, 4.9=67...(20) QD2 LEU 96 - H LEU 396 poor 20 99 20 - 1.4-11.8 Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.42 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.73: HA PRO 97 + H GLU 99 OK 73 87 95 89 3.7-4.4 2.5/465=60, 2.5/3444=48, 6.5=32, 8.9/1192=12...(6) HA PRO 97 - H GLU 399 far 0 87 0 - 7.7-22.6 HA HIS 51 - H GLU 99 far 0 76 0 - 8.9-13.2 Violated in 0 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 12 assignments used, quality = 0.98: QB GLU 99 + H GLU 99 OK 98 98 100 100 2.1-2.9 3.2=100 HG3 GLN 101 - H GLU 99 far 2 90 3 - 3.5-7.4 HB3 PRO 97 - H GLU 99 far 0 100 0 - 3.9-4.4 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.1-6.2 QB GLU 54 - H GLU 399 far 0 85 0 - 5.0-15.6 HB2 GLU 125 - H GLU 99 far 0 78 0 - 5.7-15.0 QB GLU 54 - H GLU 99 far 0 85 0 - 6.1-9.8 HB3 PRO 97 - H GLU 399 far 0 100 0 - 7.5-21.9 QB GLU 99 - H GLU 399 far 0 98 0 - 8.3-20.3 HB2 GLU 125 - H GLU 399 far 0 78 0 - 8.4-23.6 HG3 GLN 101 - H GLU 399 far 0 90 0 - 9.2-24.9 HB2 GLN 101 - H GLU 399 far 0 83 0 - 9.3-22.6 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 1.7-3.6 4.3=77, 243/224=49, 416/3.0=47, 6.9/453=17...(10) HG2 GLN 101 - H GLU 99 far 7 97 8 - 4.0-7.6 QG GLU 99 - H GLU 399 far 0 68 0 - 7.0-18.8 HB2 PRO 58 - H GLU 399 far 0 60 0 - 7.4-15.0 HG2 GLN 101 - H GLU 399 far 0 97 0 - 9.0-23.4 HB2 PRO 58 - H GLU 99 far 0 60 0 - 9.3-15.0 HG3 GLU 60 - H GLU 399 far 0 97 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 2 out of 13 assignments used, quality = 0.98: QG2 ILE 100 + H GLU 99 OK 96 98 98 100 3.3-5.0 1612/3.2=86, 4.0/224=78, 1613/4.3=69, 2034/3.0=65...(14) QD1 ILE 100 + H GLU 99 OK 60 97 63 100 3.0-5.6 3488/224=76, 3489/453=55, ~1612=47, 6.2/1192=46...(13) QG2 ILE 100 - H GLU 399 far 12 98 13 - 4.8-16.0 QD1 ILE 100 - H GLU 399 far 12 97 13 - 4.5-14.7 QD2 LEU 122 - H GLU 99 far 4 76 5 - 5.1-10.9 QQG VAL 104 - H GLU 399 far 2 85 3 - 4.6-16.8 QD1 LEU 122 - H GLU 399 far 2 78 3 - 2.8-18.7 QD2 LEU 122 - H GLU 399 far 2 76 3 - 5.3-17.4 HB3 LEU 96 - H GLU 99 far 2 60 3 - 5.4-8.8 QQG VAL 104 - H GLU 99 far 0 85 0 - 5.8-7.7 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.2-9.6 QD2 LEU 118 - H GLU 399 far 0 73 0 - 6.9-19.3 HB3 LEU 96 - H GLU 399 far 0 60 0 - 7.7-20.9 Violated in 0 structures by 0.00 A. Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 1 out of 10 assignments used, quality = 0.96: HG2 GLN 101 + HE21 GLN 101 OK 96 100 98 99 2.1-3.5 3.5=80, 3.0/1197=35, 1.8/1196=34, 437/4.5=33...(15) HB2 PRO 58 - HE21 GLN 401 far 12 78 15 - 1.8-13.6 QG GLN 105 - HE21 GLN 101 far 0 60 0 - 4.0-8.2 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 4.4-8.2 HG3 GLU 60 - HE21 GLN 401 far 0 89 0 - 5.6-12.7 HB2 PRO 58 - HE21 GLN 101 far 0 78 0 - 6.1-11.6 HG2 GLN 101 - HE21 GLN 401 far 0 100 0 - 6.1-21.1 HG2 GLU 114 - HE21 GLN 401 far 0 85 0 - 6.9-24.7 QG GLN 105 - HE21 GLN 401 far 0 60 0 - 7.4-24.5 HG3 GLU 60 - HE21 GLN 101 far 0 89 0 - 8.4-15.0 Violated in 3 structures by 0.04 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 - 4.8-12.3 HG2 GLN 59 + HE21 GLN 101 far 0 100 0 - 8.7-16.6 HG3 GLN 64 + HE21 GLN 101 far 0 87 0 - 8.9-17.1 QB GLU 90 + HE21 GLN 101 far 0 60 0 - 9.5-12.1 HG3 GLN 64 + HE21 GLN 401 far 0 87 0 - 9.7-17.2 Violated in 20 structures by 2.57 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 2 out of 10 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 96 97 100 100 2.5-3.6 3.5=91, 1.8/1194=75, 3.0/1197=39, 4090/1198=26...(13) HB2 GLN 101 + HE21 GLN 101 OK 89 99 93 97 2.0-3.4 437/1194=56, 1.8/1197=48, 4.5=44, 3.0/3523=28...(13) HB3 PRO 58 - HE21 GLN 401 far 14 97 15 - 0.7-14.5 HB3 PRO 58 - HE21 GLN 101 far 0 97 0 - 5.5-12.0 HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 5.7-6.7 HB2 GLN 101 - HE21 GLN 401 far 0 99 0 - 6.3-20.8 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 7.4-9.0 HG3 GLN 101 - HE21 GLN 401 far 0 97 0 - 7.5-22.7 HB3 PRO 97 - HE21 GLN 401 far 0 60 0 - 8.1-22.1 QB GLU 99 - HE21 GLN 401 far 0 87 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 4.26 A increased from 3.79 A): 1 out of 16 assignments used, quality = 0.87: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 2.1-4.1 4.5=87, 3.0/1194=79, 3.0/3523=48, 1.8/1196=45...(14) HG LEU 93 - HE21 GLN 101 far 3 63 5 - 3.7-8.0 HB VAL 104 - HE21 GLN 401 far 2 100 3 - 3.1-21.2 HB3 PRO 98 - HE21 GLN 101 far 2 83 3 - 4.3-7.9 HB VAL 104 - HE21 GLN 101 far 0 100 0 - 5.0-8.8 HG LEU 93 - HE21 GLN 401 far 0 63 0 - 5.8-24.0 HB2 PRO 109 - HE21 GLN 401 far 0 78 0 - 6.1-24.5 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 6.5-10.0 QB ARG 123 - HE21 GLN 401 far 0 100 0 - 7.7-18.0 HB3 GLN 101 - HE21 GLN 401 far 0 87 0 - 7.9-22.6 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 8.1-12.6 HB2 ARG 103 - HE21 GLN 401 far 0 65 0 - 8.3-24.8 HB2 LEU 65 - HE21 GLN 101 far 0 78 0 - 9.1-13.7 QB ARG 123 - HE21 GLN 101 far 0 100 0 - 9.1-13.7 HB2 GLU 53 - HE21 GLN 101 far 0 100 0 - 9.3-14.8 HB3 PRO 98 - HE21 GLN 401 far 0 83 0 - 9.5-26.6 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 7 assignments used, quality = 0.88: HB2 LEU 96 + HE21 GLN 101 OK 88 93 95 100 1.6-4.6 4096/1194=65, 4090/3.5=55, 3.1/1201=52, 1206/1.7=47...(16) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 5.1-7.3 HG12 ILE 100 - HE21 GLN 401 far 0 85 0 - 5.4-18.9 HB2 LEU 96 - HE21 GLN 401 far 0 93 0 - 5.6-19.3 QB ALA 63 - HE21 GLN 401 far 0 98 0 - 7.3-12.8 QB ALA 63 - HE21 GLN 101 far 0 98 0 - 9.3-14.3 HB3 LEU 122 - HE21 GLN 401 far 0 97 0 - 9.9-24.5 Violated in 3 structures by 0.03 A. Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 5.50 A increased from 4.96 A): 1 out of 6 assignments used, quality = 0.39: HB3 LEU 93 + HE21 GLN 101 OK 39 71 73 77 3.2-6.2 3.1/3291=33, 2.9/1865=32, 5.9/455=27, 3320/1201=19 QB ALA 115 - HE21 GLN 401 far 17 97 18 - 2.9-16.4 QB ALA 115 - HE21 GLN 101 far 12 97 13 - 5.1-8.7 HG LEU 62 - HE21 GLN 401 far 0 100 0 - 6.5-16.8 HB3 LEU 93 - HE21 GLN 401 far 0 71 0 - 7.0-22.6 HG LEU 62 - HE21 GLN 101 far 0 100 0 - 7.9-13.3 Violated in 10 structures by 0.20 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 = 0.89: HB3 LEU 96 + HE21 GLN 101 OK 70 78 90 100 1.5-6.2 1.8/1198=95, 3.1/1201=71, 3.1/1202=61, ~1206=57...(17) QQG VAL 104 + HE21 GLN 101 OK 63 68 93 100 2.0-5.5 4093/3.5=78, 3501/3523=62, 3596/1194=56, 3591/1201=49...(10) QD1 ILE 100 - HE21 GLN 101 far 13 87 15 - 4.1-7.4 QD1 ILE 100 - HE21 GLN 401 far 11 87 13 - 2.7-14.4 QQG VAL 104 - HE21 GLN 401 far 7 68 10 - 3.3-15.8 QD2 LEU 118 - HE21 GLN 401 far 2 89 3 - 4.3-19.2 HB3 LEU 96 - HE21 GLN 401 far 2 78 3 - 4.6-18.5 QG2 ILE 100 - HE21 GLN 401 far 0 100 0 - 5.8-16.4 QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 5.9-8.1 QD1 LEU 122 - HE21 GLN 401 far 0 60 0 - 6.3-19.5 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 7.3-10.4 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 8.1-11.5 QG1 VAL 88 - HE21 GLN 401 far 0 98 0 - 8.1-15.4 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 1.5-4.5 3.1/1198=74, 3503/1194=73, 1209/1.7=64, 4092/3.5=63...(23) QD1 LEU 96 - HE21 GLN 401 far 17 100 18 - 3.1-15.6 Violated in 0 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 1 out of 2 assignments used, quality = 0.83: QD2 LEU 96 + HE21 GLN 101 OK 83 92 90 100 1.8-6.2 2.1/1201=90, 3.1/1198=86, 3505/1194=68, ~1209=62...(21) QD2 LEU 96 - HE21 GLN 401 far 16 92 18 - 2.4-13.5 Violated in 6 structures by 0.11 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.75 A increased from 3.53 A): 1 out of 12 assignments used, quality = 0.95: HG2 GLN 101 + HE22 GLN 101 OK 95 100 95 100 3.4-3.8 3.5=100 HB2 PRO 58 - HE22 GLN 401 far 11 90 13 - 1.6-14.9 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 4.5-8.3 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 4.9-8.0 HG2 GLN 101 - HE22 GLN 401 far 0 100 0 - 5.0-22.5 QG GLN 105 - HE22 GLN 401 far 0 76 0 - 5.9-25.6 HG3 GLU 60 - HE22 GLN 401 far 0 76 0 - 7.2-14.2 HB2 PRO 58 - HE22 GLN 101 far 0 90 0 - 7.4-12.6 HG2 GLU 60 - HE22 GLN 401 far 0 60 0 - 7.5-14.0 HG2 GLU 114 - HE22 GLN 401 far 0 95 0 - 7.9-24.3 HG2 GLU 60 - HE22 GLN 101 far 0 60 0 - 8.4-15.8 HG3 GLU 60 - HE22 GLN 101 far 0 76 0 - 9.3-16.0 Violated in 3 structures by 0.05 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 4.18 A increased from 3.72 A): 2 out of 11 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 2.2-4.1 3.5=100 HB2 GLN 101 + HE22 GLN 101 OK 90 95 95 100 3.7-4.5 4.5=82, 437/3.5=71, ~1197=54, ~1194=49...(13) HB2 GLN 101 - HE22 GLN 401 far 0 95 0 - 4.9-22.3 HG3 GLN 101 - HE22 GLN 401 far 0 98 0 - 5.9-24.1 HB2 GLU 113 - HE22 GLN 401 far 0 65 0 - 6.0-18.7 HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 6.6-7.5 QB GLU 54 - HE22 GLN 401 far 0 68 0 - 8.0-17.5 HB3 PRO 97 - HE22 GLN 401 far 0 98 0 - 8.1-23.7 QB GLU 99 - HE22 GLN 401 far 0 100 0 - 8.3-22.5 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 8.5-9.5 QB GLU 54 - HE22 GLN 101 far 0 68 0 - 9.5-12.3 Violated in 0 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 = 0.90: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.1-4.5 4.5=100 HB2 LEU 93 - HE22 GLN 101 far 15 100 15 - 4.0-8.0 HG LEU 118 - HE22 GLN 401 far 2 100 3 - 4.3-21.8 HB3 GLU 113 - HE22 GLN 401 far 0 90 0 - 4.9-18.6 HB2 LEU 93 - HE22 GLN 401 far 0 100 0 - 5.7-23.1 HG LEU 122 - HE22 GLN 401 far 0 100 0 - 6.2-21.9 HB3 GLN 101 - HE22 GLN 401 far 0 90 0 - 6.4-24.1 HB3 PRO 112 - HE22 GLN 401 far 0 68 0 - 8.1-19.7 HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 8.3-12.3 HB3 ARG 103 - HE22 GLN 401 far 0 87 0 - 8.6-27.0 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 9.4-13.6 HB3 PRO 112 - HE22 GLN 101 far 0 68 0 - 9.5-13.4 HB2 LEU 65 - HE22 GLN 101 far 0 96 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 5.50 A increased from 4.64 A): 1 out of 7 assignments used, quality = 0.79: HB2 LEU 96 + HE22 GLN 101 OK 79 81 98 100 3.0-5.6 1198/1.7=97, 4096/3.5=88, 4090/3.5=80, 3.1/1209=69...(16) HG12 ILE 100 - HE22 GLN 401 far 12 96 13 - 3.8-20.3 HB2 LEU 96 - HE22 GLN 401 far 4 81 5 - 4.6-20.9 HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 6.3-8.1 QB ALA 63 - HE22 GLN 401 far 0 90 0 - 7.6-12.8 HB3 LEU 122 - HE22 GLN 401 far 0 100 0 - 8.8-24.2 QB ALA 63 - HE22 GLN 101 far 0 90 0 - 9.6-15.4 Violated in 4 structures by 0.05 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 115 - HE22 GLN 401 poor 15 100 23 67 3.6-16.5 982/482=66 QB ALA 115 - HE22 GLN 101 far 0 100 0 - 5.9-9.7 HG LEU 62 - HE22 GLN 401 far 0 99 0 - 7.1-17.0 HG LEU 62 - HE22 GLN 101 far 0 99 0 - 9.2-14.6 HB3 LEU 45 - HE22 GLN 101 far 0 97 0 - 9.6-16.6 Violated in 11 structures by 0.94 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 0 out of 12 assignments used, quality = 0.00: HB3 LEU 96 + HE22 GLN 101 far 16 90 18 - 3.0-6.7 QD2 LEU 118 + HE22 GLN 401 far 10 97 10 - 4.6-18.8 QD1 ILE 100 + HE22 GLN 401 far 9 73 13 - 1.5-15.7 HB3 LEU 96 + HE22 GLN 401 far 5 90 5 - 4.1-19.9 QD1 LEU 118 + HE22 GLN 401 far 3 63 5 - 3.3-20.2 QG2 ILE 100 + HE22 GLN 401 far 2 100 3 - 4.7-17.6 QD1 ILE 100 + HE22 GLN 101 far 0 73 0 - 5.3-7.6 QG2 ILE 100 + HE22 GLN 101 far 0 100 0 - 6.8-9.1 QD1 LEU 118 + HE22 GLN 101 far 0 63 0 - 6.9-11.0 QG1 VAL 88 + HE22 GLN 401 far 0 100 0 - 8.0-15.6 QG1 VAL 88 + HE22 GLN 101 far 0 100 0 - 8.9-12.1 QD2 LEU 118 + HE22 GLN 101 far 0 97 0 - 9.3-12.9 Violated in 10 structures by 0.32 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.50 A increased from 5.28 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + HE22 GLN 101 OK 94 99 95 100 3.1-5.7 1201/1.7=92, 3503/3.5=85, 4092/3.5=79, 3.1/1206=69...(21) QD1 LEU 96 - HE22 GLN 401 far 17 99 18 - 1.9-16.7 Violated in 1 structures by 0.01 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.1-2.3 2.9=97, 1794/230=36, 1793/457=20, 5.6/1214=14...(11) HB3 LEU 118 - H ALA 402 far 0 97 0 - 4.0-23.7 HB3 LEU 118 - H ALA 102 far 0 97 0 - 7.7-12.1 QB ALA 55 - H ALA 402 far 0 76 0 - 7.9-15.8 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.53 A increased from 4.03 A): 1 out of 10 assignments used, quality = 0.96: QQG VAL 104 + H ALA 102 OK 96 96 100 100 3.5-4.6 3501/3.6=75, 1586/2.9=62, 3583/230=55, 4093/4104=49...(14) QD1 ILE 100 - H ALA 102 far 12 100 13 - 3.8-6.2 QD1 LEU 122 - H ALA 102 far 5 92 5 - 4.7-7.3 QD2 LEU 122 - H ALA 102 far 5 90 5 - 3.8-9.1 QG2 ILE 100 - H ALA 102 far 0 90 0 - 4.9-6.0 QD1 LEU 122 - H ALA 402 far 0 92 0 - 5.9-20.1 QD1 ILE 100 - H ALA 402 far 0 100 0 - 5.9-15.7 QQG VAL 104 - H ALA 402 far 0 96 0 - 6.1-17.6 QG2 ILE 100 - H ALA 402 far 0 90 0 - 6.9-17.1 QD2 LEU 122 - H ALA 402 far 0 90 0 - 7.4-19.3 Violated in 4 structures by 0.02 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 1 out of 2 assignments used, quality = 0.86: QD1 LEU 96 + H ALA 102 OK 86 93 93 100 4.0-6.1 3331/3.6=83, 4065/1214=77, 3591/1211=76, 4092/4104=66...(15) QD1 LEU 96 - H ALA 402 far 0 93 0 - 8.0-18.1 Violated in 6 structures by 0.09 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 4.03 A increased from 3.23 A): 2 out of 11 assignments used, quality = 1.00: HB2 GLN 101 + H ALA 102 OK 100 100 100 100 2.3-3.9 3533=95, 1.8/1214=89, 1134/467=65, 3.0/4104=49...(20) HG3 GLN 101 + H ALA 102 OK 82 100 83 100 1.7-4.6 3.0/1214=70, 4104=64, 3.0/3533=57, 4089/3.6=56...(14) QB GLU 99 - H ALA 102 far 0 97 0 - 5.2-5.9 HB2 GLU 125 - H ALA 102 far 0 100 0 - 6.1-14.9 HB3 PRO 97 - H ALA 102 far 0 78 0 - 6.7-7.7 HB3 PRO 58 - H ALA 402 far 0 87 0 - 7.0-16.2 HB3 PRO 97 - H ALA 402 far 0 78 0 - 7.3-23.0 QG PRO 126 - H ALA 102 far 0 97 0 - 7.9-16.6 HB3 PRO 58 - H ALA 102 far 0 87 0 - 9.2-13.8 QB GLU 99 - H ALA 402 far 0 97 0 - 9.3-22.1 HB2 GLN 101 - H ALA 402 far 0 100 0 - 9.3-23.1 Violated in 0 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 13 assignments used, quality = 0.91: HB3 GLN 101 + H ALA 102 OK 91 97 95 98 2.0-3.4 3530=53, 1.8/3533=52, 3531/457=38, 3.0/4104=34...(14) HB VAL 104 - H ALA 102 far 0 71 0 - 4.7-7.3 HB3 ARG 103 - H ALA 102 far 0 73 0 - 5.3-6.6 HG LEU 118 - H ALA 402 far 0 99 0 - 6.1-22.1 HB3 GLU 125 - H ALA 102 far 0 100 0 - 6.2-14.9 HB2 LEU 93 - H ALA 102 far 0 97 0 - 6.3-12.2 HG LEU 122 - H ALA 102 far 0 99 0 - 6.6-10.5 HB VAL 104 - H ALA 402 far 0 71 0 - 7.3-24.6 HG LEU 122 - H ALA 402 far 0 99 0 - 7.4-22.5 HG LEU 118 - H ALA 102 far 0 99 0 - 8.3-12.4 HB3 ARG 103 - H ALA 402 far 0 73 0 - 9.2-26.3 HB3 GLU 113 - H ALA 402 far 0 78 0 - 9.7-20.5 HB3 GLU 125 - H ALA 402 far 0 100 0 - 10.0-25.8 Violated in 2 structures by 0.04 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.97 A increased from 3.35 A): 1 out of 11 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 2.0-3.8 2.1/1216=93, 3605=87, 460/3.0=72, 5.3/1219=36...(13) HG2 GLN 101 - H GLN 105 far 0 89 0 - 4.6-6.5 HG2 GLU 114 - H GLN 405 far 0 100 0 - 5.4-27.7 HB2 PRO 98 - H GLN 405 far 0 99 0 - 6.3-28.4 HG2 GLN 101 - H GLN 405 far 0 89 0 - 7.4-25.0 HB2 PRO 98 - H GLN 105 far 0 99 0 - 7.8-10.6 HB2 PRO 58 - H GLN 405 far 0 100 0 - 8.1-16.8 HB2 PRO 58 - H GLN 105 far 0 100 0 - 8.2-14.0 HG2 GLU 60 - H GLN 405 far 0 92 0 - 8.6-17.8 HG2 GLU 114 - H GLN 105 far 0 100 0 - 8.7-12.1 QG GLN 105 - H GLN 405 far 0 98 0 - 9.2-28.1 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 14 assignments used, quality = 0.94: QB GLN 105 + H GLN 105 OK 94 100 100 94 2.0-2.7 3.2=72, 2.1/1215=35, 3600/3.5=27, 1587/513=23...(8) HB2 LEU 118 - H GLN 105 far 0 76 0 - 5.0-9.9 HG2 PRO 109 - H GLN 105 far 0 99 0 - 5.1-9.1 HG3 PRO 98 - H GLN 405 far 0 100 0 - 5.5-28.3 QB GLU 114 - H GLN 405 far 0 90 0 - 6.5-23.1 HB2 LEU 118 - H GLN 405 far 0 76 0 - 6.6-25.2 HB3 PRO 58 - H GLN 405 far 0 76 0 - 7.5-16.9 QB GLN 59 - H GLN 405 far 0 96 0 - 8.1-13.8 QB GLU 114 - H GLN 105 far 0 90 0 - 8.2-12.2 HG2 PRO 109 - H GLN 405 far 0 99 0 - 8.2-27.5 HB2 GLU 60 - H GLN 405 far 0 63 0 - 8.8-16.3 QG PRO 126 - H GLN 105 far 0 57 0 - 9.1-18.2 HB3 PRO 58 - H GLN 105 far 0 76 0 - 9.6-14.1 HG3 PRO 98 - H GLN 105 far 0 100 0 - 9.7-12.2 Violated in 0 structures by 0.00 A. Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 0 out of 11 assignments used, quality = 0.00: HG LEU 93 + H GLN 105 far 5 99 5 - 3.4-8.1 HB3 PRO 98 + H GLN 405 far 0 93 0 - 4.6-29.0 HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.6-5.5 HB2 PRO 109 + H GLN 405 far 0 96 0 - 5.4-27.1 HB2 PRO 109 + H GLN 105 far 0 96 0 - 6.5-9.3 HB3 PRO 98 + H GLN 105 far 0 93 0 - 7.5-10.3 QB ARG 123 + H GLN 105 far 0 60 0 - 8.8-13.0 HB3 PRO 126 + H GLN 105 far 0 81 0 - 9.0-20.5 HB3 GLU 60 + H GLN 405 far 0 100 0 - 9.1-18.0 QB ARG 123 + H GLN 405 far 0 60 0 - 9.3-21.8 HB2 GLU 113 + H GLN 405 far 0 93 0 - 9.9-21.8 Violated in 20 structures by 1.08 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 3 assignments used, quality = 0.92: QB ALA 102 + H GLN 105 OK 92 97 95 100 4.4-5.2 2.1/513=93, 1794/495=68, ~1587=56, 5.7/1219=53...(11) QB ALA 55 - H GLN 405 far 0 100 0 - 8.3-18.1 QB ALA 102 - H GLN 405 far 0 97 0 - 8.3-24.8 Violated in 2 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 1.6-3.1 3.5=79, 3.2/637=50, 3601/3.0=47, 1.9/3577=45...(15) QD1 LEU 122 - H GLN 105 far 0 99 0 - 4.0-6.4 QD2 LEU 122 - H GLN 105 far 0 98 0 - 4.6-8.5 QD1 ILE 100 - H GLN 105 far 0 100 0 - 5.4-8.4 QG2 ILE 100 - H GLN 105 far 0 76 0 - 6.2-8.5 QQG VAL 104 - H GLN 405 far 0 100 0 - 7.8-18.7 QD1 ILE 100 - H GLN 405 far 0 100 0 - 8.5-16.8 QD1 LEU 122 - H GLN 405 far 0 99 0 - 8.9-22.1 QD2 LEU 122 - H GLN 405 far 0 98 0 - 9.5-22.3 QG2 ILE 100 - H GLN 405 far 0 76 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.77: QD1 LEU 96 + H GLN 105 OK 77 99 78 100 4.1-6.1 3591/1219=97, 3359=86, 725/637=71, 3589/3577=71...(7) QD1 LEU 96 - H GLN 405 far 0 99 0 - 9.1-19.2 Violated in 12 structures by 0.20 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 11 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 - HE21 GLN 105 far 17 97 18 - 2.7-6.2 HG2 GLU 114 - HE21 GLN 405 far 0 99 0 - 4.3-26.7 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 6.2-10.3 HB2 PRO 58 - HE21 GLN 405 far 0 98 0 - 7.3-16.8 HG2 GLU 60 - HE21 GLN 405 far 0 78 0 - 8.3-17.2 QG GLN 105 - HE21 GLN 405 far 0 90 0 - 8.4-28.1 HG3 GLU 60 - HE21 GLN 405 far 0 57 0 - 8.7-17.7 HG2 GLN 101 - HE21 GLN 405 far 0 97 0 - 8.9-25.2 HB2 PRO 58 - HE21 GLN 105 far 0 98 0 - 9.1-14.2 HB2 PRO 98 - HE21 GLN 405 far 0 92 0 - 9.6-30.0 Violated in 3 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 15 assignments used, quality = 0.95: QB GLN 105 + HE21 GLN 105 OK 95 97 98 100 1.8-4.1 4.0=100 HG2 PRO 109 - HE21 GLN 405 far 2 81 3 - 4.0-27.0 HB2 GLN 101 - HE21 GLN 105 far 0 63 0 - 4.4-7.7 QB GLU 114 - HE21 GLN 405 far 0 60 0 - 4.7-22.3 HB3 PRO 58 - HE21 GLN 405 far 0 97 0 - 6.1-17.1 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.1-10.4 QB GLN 59 - HE21 GLN 405 far 0 71 0 - 7.2-13.1 HG3 PRO 98 - HE21 GLN 105 far 0 89 0 - 7.8-11.7 QB GLN 105 - HE21 GLN 405 far 0 97 0 - 8.3-28.3 HG3 PRO 98 - HE21 GLN 405 far 0 89 0 - 8.4-29.8 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 8.7-13.6 HB2 GLN 101 - HE21 GLN 405 far 0 63 0 - 8.7-24.7 HB2 PRO 112 - HE21 GLN 405 far 0 95 0 - 9.1-20.0 HB3 PRO 58 - HE21 GLN 105 far 0 97 0 - 9.2-14.1 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 9.4-13.2 Violated in 1 structures by 0.01 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.69: QB ALA 102 + HE21 GLN 105 OK 69 87 80 99 4.1-6.0 2.1/496=91, ~1588=63, ~497=56, 1218/6.5=41 QB ALA 115 - HE21 GLN 105 poor 17 76 23 - 4.2-8.5 QB ALA 115 - HE21 GLN 405 far 2 76 3 - 3.3-19.4 Violated in 4 structures by 0.07 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 5.20 A increased from 4.38 A): 1 out of 11 assignments used, quality = 0.86: QD1 LEU 93 + HE21 GLN 105 OK 86 89 98 100 2.0-5.2 1230/1.7=91, 3297=86, 2.1/1342=80, 3273/2.3=67...(8) QD2 LEU 118 - HE21 GLN 405 far 12 100 13 - 3.6-21.4 QD1 LEU 118 - HE21 GLN 405 far 7 93 8 - 3.4-21.8 QD1 LEU 118 - HE21 GLN 105 far 5 93 5 - 5.5-9.0 HB3 LEU 96 - HE21 GLN 105 far 0 100 0 - 5.6-9.9 QD1 LEU 93 - HE21 GLN 405 far 0 89 0 - 5.8-24.2 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 6.1-10.5 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 6.3-11.4 QG2 ILE 100 - HE21 GLN 405 far 0 87 0 - 9.2-19.5 QG1 VAL 88 - HE21 GLN 105 far 0 97 0 - 9.4-13.8 HB3 LEU 96 - HE21 GLN 405 far 0 100 0 - 9.4-22.5 Violated in 1 structures by 0.00 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 10 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.2-3.2 4.0=100 HG3 PRO 98 - H GLY 406 far 0 97 0 - 5.3-29.7 HB2 LEU 118 - H GLY 106 far 0 60 0 - 5.4-10.0 HG2 PRO 109 - H GLY 106 far 0 93 0 - 5.8-9.1 QB GLU 114 - H GLY 406 far 0 78 0 - 6.4-25.4 QB GLU 114 - H GLY 106 far 0 78 0 - 8.9-12.1 QG PRO 126 - H GLY 106 far 0 73 0 - 8.9-18.5 HB2 LEU 118 - H GLY 406 far 0 60 0 - 9.1-27.4 QB GLN 105 - H GLY 406 far 0 100 0 - 9.3-29.8 HG2 PRO 109 - H GLY 406 far 0 93 0 - 9.5-29.8 Violated in 0 structures by 0.00 A. Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 1 out of 8 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 2.3-4.7 4.7=100 HB2 PRO 98 - H GLY 406 far 2 78 3 - 5.0-30.1 HG2 GLU 114 - H GLY 406 far 0 95 0 - 6.1-29.6 HG2 GLN 101 - H GLY 106 far 0 100 0 - 7.4-9.0 HG2 GLN 101 - H GLY 406 far 0 100 0 - 7.6-27.1 QG GLN 105 - H GLY 406 far 0 76 0 - 8.2-30.0 HB2 PRO 98 - H GLY 106 far 0 78 0 - 9.1-12.2 HG2 GLU 114 - H GLY 106 far 0 95 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 12 assignments used, quality = 0.93: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.1-3.5 2.3=100 HG2 GLN 101 + HE22 GLN 105 OK 23 97 33 72 1.9-5.6 1.8/1229=51, 3269/1231=13, 3596/7.2=12, 6.9/497=12...(6) HG2 GLU 114 - HE22 GLN 405 far 2 99 3 - 3.7-25.8 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 5.9-10.6 HB2 PRO 58 - HE22 GLN 405 far 0 98 0 - 6.7-17.1 HG2 GLU 60 - HE22 GLN 405 far 0 78 0 - 7.8-16.8 HB2 PRO 58 - HE22 GLN 105 far 0 98 0 - 8.2-14.2 HG3 GLU 60 - HE22 GLN 405 far 0 57 0 - 8.2-17.4 QG GLN 105 - HE22 GLN 405 far 0 90 0 - 8.6-27.7 HB2 PRO 98 - HE22 GLN 405 far 0 92 0 - 8.8-30.4 HG2 GLU 114 - HE22 GLN 105 far 0 99 0 - 8.9-13.6 HG2 GLN 101 - HE22 GLN 405 far 0 97 0 - 9.0-25.2 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.57 A increased from 4.30 A): 1 out of 9 assignments used, quality = 0.64: HG3 GLN 101 + HE22 GLN 105 OK 64 97 93 71 1.9-5.4 4100=40, 4093/7.2=23, 6.9/497=21, 1.8/1228=19 HB2 GLN 101 - HE22 GLN 105 far 17 99 18 - 3.4-7.2 HB3 PRO 58 - HE22 GLN 405 far 0 97 0 - 5.4-17.6 HB2 GLN 101 - HE22 GLN 405 far 0 99 0 - 8.4-24.9 HB3 PRO 58 - HE22 GLN 105 far 0 97 0 - 8.5-13.7 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 8.6-11.6 HB3 PRO 97 - HE22 GLN 405 far 0 60 0 - 8.8-25.6 HG3 GLN 101 - HE22 GLN 405 far 0 97 0 - 8.8-26.9 HB3 PRO 97 - HE22 GLN 105 far 0 60 0 - 9.3-11.9 Violated in 3 structures by 0.07 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 11 assignments used, quality = 0.84: QD1 LEU 93 + HE22 GLN 105 OK 84 89 95 100 2.0-4.6 2.1/1231=68, 1224/1.7=67, 3273/2.3=60, ~1342=51...(9) QD2 LEU 118 - HE22 GLN 405 far 10 100 10 - 2.8-21.6 QD1 LEU 118 - HE22 GLN 405 far 7 93 8 - 2.1-21.5 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 5.0-10.0 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.3-8.7 QD1 LEU 93 - HE22 GLN 405 far 0 89 0 - 5.3-23.2 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 6.9-11.1 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 6.9-10.5 QG2 ILE 100 - HE22 GLN 405 far 0 87 0 - 8.4-19.8 HB3 LEU 96 - HE22 GLN 405 far 0 100 0 - 9.3-23.0 QG1 VAL 88 - HE22 GLN 105 far 0 97 0 - 9.4-13.1 Violated in 3 structures by 0.04 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 1.8-5.0 2.1/1230=83, 1342/1.7=72, ~1224=56, ~3297=56...(13) QD2 LEU 93 - HE22 GLN 405 far 2 100 3 - 5.3-22.3 QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 7.8-11.9 QD1 LEU 89 - HE22 GLN 405 far 0 93 0 - 8.3-22.0 QD1 LEU 45 - HE22 GLN 105 far 0 87 0 - 9.0-16.6 Violated in 1 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 3 assignments used, quality = 0.99: QG GLN 107 + H GLN 107 OK 99 99 100 100 3.2-4.0 2.1/1233=93, 4.4=90, 4.5/491=51, 3588/528=36...(15) QG GLN 107 - H GLN 407 far 0 99 0 - 8.1-27.9 HG2 GLU 60 - H GLN 407 far 0 68 0 - 9.3-20.6 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 2.1-2.3 3.3=94, 2.1/1232=41, 4.0/491=33, 6.3/490=13...(9) HB2 PRO 126 - H GLN 107 far 0 97 0 - 8.9-22.0 QB GLN 107 - H GLN 407 far 0 73 0 - 9.1-27.2 QG GLU 125 - H GLN 107 far 0 85 0 - 9.8-16.5 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 - 3.8-5.9 HB3 GLN 101 + H GLN 407 far 0 71 0 - 4.8-27.0 HB3 PRO 98 + H GLN 407 far 0 95 0 - 4.9-29.9 HB2 PRO 109 + H GLN 107 far 0 92 0 - 5.4-6.7 HB2 ARG 103 + H GLN 107 far 0 83 0 - 5.7-7.2 HG LEU 93 + H GLN 107 far 0 81 0 - 6.0-9.3 HB2 PRO 109 + H GLN 407 far 0 92 0 - 7.0-28.5 HB3 GLN 101 + H GLN 107 far 0 71 0 - 8.2-10.1 HB3 PRO 126 + H GLN 107 far 0 99 0 - 8.9-21.9 Violated in 20 structures by 1.41 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 4.21 A increased from 3.96 A): 1 out of 9 assignments used, quality = 0.65: QQG VAL 104 + H GLN 107 OK 65 68 98 97 3.3-4.2 2.3/528=70, 3.5/509=43, 5.6/490=34, 3600/6.2=28...(12) QD2 LEU 118 - H GLN 107 far 9 89 10 - 4.1-6.5 QD1 LEU 122 - H GLN 107 lone 3 60 40 12 3.7-7.3 452/528=7, 1240/6.6=3, 3609/2.6=2 QD2 LEU 118 - H GLN 407 far 0 89 0 - 5.1-23.4 QD1 ILE 100 - H GLN 107 far 0 87 0 - 8.7-10.6 QG2 ILE 100 - H GLN 107 far 0 100 0 - 8.7-10.8 QQG VAL 104 - H GLN 407 far 0 68 0 - 9.1-20.2 HB3 LEU 96 - H GLN 107 far 0 78 0 - 9.8-12.8 HB3 LEU 96 - H GLN 407 far 0 78 0 - 10.0-23.0 Violated in 2 structures by 0.02 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.4-3.5 2.3=100 HG2 GLU 60 - HE21 GLN 407 far 0 68 0 - 8.6-20.1 QG GLN 107 - HE21 GLN 407 far 0 99 0 - 9.5-26.3 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: HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 5.7-18.8 QG GLU 99 + HE21 GLN 407 far 0 99 0 - 6.9-21.0 QG GLU 125 + HE21 GLN 107 far 0 68 0 - 7.4-13.5 HG3 GLU 60 + HE21 GLN 407 far 0 73 0 - 8.2-20.9 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 9.2-10.9 Violated in 20 structures by 4.72 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 5.27 A increased from 4.21 A): 2 out of 11 assignments used, quality = 0.94: HB VAL 104 + HE21 GLN 107 OK 83 97 85 100 3.8-6.1 3.0/489=83, ~488=61, 1.9/1240=56, ~3588=52...(11) HB2 ARG 103 + HE21 GLN 107 OK 65 83 88 90 2.5-5.6 3.0/507=54, 6.2/489=44, 1243/1.7=37, 5.2/1240=33 HB3 PRO 98 - HE21 GLN 407 far 2 95 3 - 1.8-28.2 HB2 PRO 109 - HE21 GLN 107 far 2 92 3 - 5.5-8.3 HB3 GLN 101 - HE21 GLN 407 far 2 71 3 - 2.9-25.0 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 5.7-18.8 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 7.2-11.9 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 7.3-11.7 HB2 ARG 103 - HE21 GLN 407 far 0 83 0 - 8.2-26.7 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 8.5-10.2 HB3 GLU 60 - HE21 GLN 407 far 0 60 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 5.50 A increased from 4.93 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 118 + HE21 GLN 107 OK 90 97 93 100 2.4-5.8 3.1/3915=84, ~3936=64, ~3934=63, ~3914=62...(11) QB ALA 102 - HE21 GLN 407 far 2 97 3 - 4.1-24.1 QB ALA 55 - HE21 GLN 407 far 0 76 0 - 6.2-18.7 QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.4-7.7 HB3 LEU 118 - HE21 GLN 407 far 0 97 0 - 8.8-26.4 Violated in 8 structures by 0.14 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.24 A increased from 3.77 A): 2 out of 11 assignments used, quality = 0.75: QQG VAL 104 + HE21 GLN 107 OK 64 68 95 99 2.4-4.1 2.3/489=67, ~488=47, ~3588=39, ~3571=37...(15) QD2 LEU 118 + HE21 GLN 107 OK 31 89 35 100 3.8-6.4 3915=77, 3934/2.3=71, 3914/1.7=60, 3933/3.8=52...(13) QD1 LEU 122 - HE21 GLN 107 poor 15 60 88 28 1.7-4.8 3559/507=12, 452/489=8, 3543/1238=7, 3609/506=2...(6) QD2 LEU 118 - HE21 GLN 407 far 0 89 0 - 5.9-21.9 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 6.6-9.1 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.4-10.0 QD1 ILE 100 - HE21 GLN 407 far 0 87 0 - 7.5-16.5 QG2 ILE 100 - HE21 GLN 407 far 0 100 0 - 7.6-18.5 QQG VAL 104 - HE21 GLN 407 far 0 68 0 - 7.7-18.8 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 8.3-12.7 HB3 LEU 96 - HE21 GLN 407 far 0 78 0 - 9.1-20.8 Violated in 3 structures by 0.05 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 125 + HE22 GLN 107 far 0 68 0 - 6.4-14.1 HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 7.4-19.3 QG GLU 99 + HE22 GLN 407 far 0 99 0 - 7.8-21.8 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 9.1-11.1 HG3 GLU 60 + HE22 GLN 407 far 0 73 0 - 9.5-21.4 Violated in 20 structures by 4.63 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 2.5-3.5 2.3=100 QG GLN 107 - HE22 GLN 407 far 0 92 0 - 9.4-26.9 HG3 GLN 59 - HE22 GLN 107 far 0 100 0 - 9.8-19.2 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 12 assignments used, quality = 0.91: HB VAL 104 + HE22 GLN 107 OK 73 97 75 100 3.6-5.9 3.0/488=85, ~489=64, ~3588=55, 4.4/512=54...(11) HB2 ARG 103 + HE22 GLN 107 OK 66 83 90 88 2.3-6.3 6.2/488=46, ~507=43, 1238/1.7=37, 7.6/512=29 HB2 PRO 109 - HE22 GLN 107 far 5 92 5 - 5.0-8.3 HB3 PRO 98 - HE22 GLN 407 far 2 95 3 - 2.9-29.3 HB3 GLN 101 - HE22 GLN 407 far 2 71 3 - 2.1-25.9 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 6.9-11.9 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 7.4-19.4 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 7.5-12.1 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 8.4-10.5 HB2 ARG 103 - HE22 GLN 407 far 0 83 0 - 8.5-27.6 HB2 PRO 109 - HE22 GLN 407 far 0 92 0 - 9.3-28.4 HB3 GLU 60 - HE22 GLN 407 far 0 60 0 - 9.7-20.2 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 4.57 A increased from 3.85 A): 2 out of 10 assignments used, quality = 0.72: QD1 LEU 118 + HE22 GLN 107 OK 63 63 100 100 1.8-4.6 2.1/3914=74, ~3934=58, ~3915=57, 3936/2.3=55...(13) QD2 LEU 118 + HE22 GLN 107 OK 24 97 25 100 3.6-5.9 3914=94, 3934/2.3=85, 3915/1.7=79, 3933/3.8=64...(10) QD2 LEU 118 - HE22 GLN 407 far 0 97 0 - 5.9-22.9 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 6.5-9.0 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.7-9.8 QD1 ILE 100 - HE22 GLN 407 far 0 73 0 - 7.6-17.3 QG2 ILE 100 - HE22 GLN 407 far 0 100 0 - 8.0-19.2 HB3 LEU 96 - HE22 GLN 407 far 0 90 0 - 8.1-21.9 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 8.3-12.8 QD1 LEU 118 - HE22 GLN 407 far 0 63 0 - 8.4-22.8 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 5 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 3.9-4.9 4.5=100 QG GLN 105 - H ARG 108 far 5 71 8 - 4.9-6.6 QG GLN 105 - H ARG 408 far 2 71 3 - 4.5-30.6 HB2 PRO 98 - H ARG 408 far 0 68 0 - 7.9-30.7 QG GLN 107 - H ARG 408 far 0 95 0 - 9.4-29.2 Violated in 6 structures by 0.02 A. Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.50 A increased from 4.89 A): 1 out of 7 assignments used, quality = 0.70: HG2 PRO 109 + H ARG 108 OK 70 83 85 100 4.5-5.6 2.3/501=98, 6.7=54, 1254/7.8=29, 3931/1251=10 QB GLU 114 - H ARG 408 far 2 96 3 - 4.1-25.5 HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.6-9.0 QG GLU 90 - H ARG 108 far 0 93 0 - 7.0-13.7 QB GLU 114 - H ARG 108 far 0 96 0 - 7.2-9.1 HG3 PRO 98 - H ARG 408 far 0 73 0 - 9.1-30.4 HG2 PRO 109 - H ARG 408 far 0 83 0 - 9.5-30.2 Violated in 7 structures by 0.01 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: HG LEU 118 + H ARG 108 far 0 93 0 - 7.1-8.5 HB3 GLU 113 + H ARG 408 far 0 100 0 - 7.4-25.2 HB2 LEU 93 + H ARG 108 far 0 97 0 - 7.7-10.5 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.7-10.0 HB2 LEU 93 + H ARG 408 far 0 97 0 - 7.9-28.9 HG LEU 122 + H ARG 108 far 0 93 0 - 8.4-12.7 HG LEU 118 + H ARG 408 far 0 93 0 - 8.9-27.3 Violated in 20 structures by 2.76 A. Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 1 out of 3 assignments used, quality = 0.95: HB2 ARG 108 + H ARG 108 OK 95 95 100 100 2.3-3.8 3.9=100 HG3 PRO 109 - H ARG 108 far 2 63 3 - 4.2-5.4 HG3 PRO 109 - H ARG 408 far 0 63 0 - 9.2-29.6 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 8.1-14.0 Violated in 20 structures by 6.69 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 5.14 A increased from 4.84 A): 1 out of 7 assignments used, quality = 0.76: QD1 LEU 118 + H ARG 108 OK 76 81 95 100 4.0-5.3 3675/3706=69, 3935/4.0=66, 3936/4.5=56, 3670/4.8=35...(13) QD2 LEU 118 - H ARG 108 poor 20 100 20 - 4.7-7.1 QD1 LEU 93 - H ARG 108 far 11 73 15 - 4.1-6.7 QD1 LEU 93 - H ARG 408 far 2 73 3 - 5.4-25.7 QD2 LEU 118 - H ARG 408 far 0 100 0 - 6.4-24.4 QD1 LEU 118 - H ARG 408 far 0 81 0 - 8.3-24.3 HB3 LEU 96 - H ARG 408 far 0 98 0 - 9.2-24.1 Violated in 6 structures by 0.07 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 1 out of 9 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 100 3.3-4.8 3871=72, 1.8/1253=70, 3868/537=67, 3867/3.6=63...(9) QG GLN 105 - H GLY 410 far 2 76 3 - 5.0-27.6 QG GLN 105 - H GLY 110 far 2 76 3 - 5.2-8.7 HG2 GLN 101 - H GLY 410 far 0 100 0 - 6.8-24.5 HG3 GLU 60 - H GLY 410 far 0 76 0 - 7.4-20.6 HG2 GLU 60 - H GLY 410 far 0 60 0 - 7.6-19.8 HG2 GLU 114 - H GLY 410 far 0 95 0 - 7.7-27.0 HG2 GLN 101 - H GLY 110 far 0 100 0 - 8.0-13.0 HG2 GLU 67 - H GLY 410 far 0 100 0 - 8.9-24.8 Violated in 0 structures by 0.00 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 5.50 A increased from 4.58 A): 1 out of 8 assignments used, quality = 0.58: HG3 GLU 114 + H GLY 110 OK 58 60 98 100 4.6-5.7 1.8/1252=91, 3866=54, 4.9/540=52, 3863/537=47...(9) HG3 GLU 113 - H GLY 410 far 7 89 8 - 4.6-20.4 HB2 LEU 89 - H GLY 110 far 0 71 0 - 5.9-10.3 HG3 GLU 114 - H GLY 410 far 0 60 0 - 7.1-26.5 HG3 GLU 85 - H GLY 110 far 0 87 0 - 8.7-15.8 HB VAL 119 - H GLY 110 far 0 60 0 - 9.3-13.2 HG3 GLU 113 - H GLY 110 far 0 89 0 - 9.7-12.1 HG2 PRO 58 - H GLY 410 far 0 83 0 - 9.8-18.0 Violated in 6 structures by 0.07 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 17 assignments used, quality = 0.87: HG2 PRO 109 + H GLY 110 OK 87 99 100 87 1.7-3.8 1.8/1256=47, 5.0=41, 1260/537=37, 3712/2.9=15...(7) QB GLU 114 - H GLY 110 far 0 100 0 - 4.1-6.0 QB GLU 114 - H GLY 410 far 0 100 0 - 4.9-23.1 QG GLU 90 - H GLY 110 far 0 63 0 - 5.7-10.8 QB GLN 105 - H GLY 110 far 0 89 0 - 6.6-9.1 HB3 GLN 64 - H GLY 410 far 0 60 0 - 7.0-23.4 QB GLN 105 - H GLY 410 far 0 89 0 - 7.0-27.9 HB2 LEU 118 - H GLY 110 far 0 98 0 - 7.4-10.3 QB GLU 85 - H GLY 110 far 0 97 0 - 7.8-12.2 QG GLU 90 - H GLY 410 far 0 63 0 - 8.0-23.7 HB2 GLU 60 - H GLY 410 far 0 93 0 - 8.2-18.2 HB2 PRO 112 - H GLY 410 far 0 93 0 - 8.6-19.0 HB2 PRO 112 - H GLY 110 far 0 93 0 - 8.6-9.3 QB GLN 59 - H GLY 410 far 0 100 0 - 9.0-14.8 HB2 LEU 118 - H GLY 410 far 0 98 0 - 9.0-27.6 QB GLU 67 - H GLY 410 far 0 97 0 - 9.3-22.6 HG2 PRO 109 - H GLY 410 far 0 99 0 - 9.3-26.7 Violated in 1 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 11 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 1.8-3.4 4.0=100 HB3 GLU 113 - H GLY 410 far 5 100 5 - 3.2-22.1 HB2 LEU 93 - H GLY 110 far 0 89 0 - 4.5-9.8 HB2 LEU 93 - H GLY 410 far 0 89 0 - 5.4-24.8 HG LEU 118 - H GLY 110 far 0 81 0 - 6.1-8.5 HB3 PRO 112 - H GLY 110 far 0 100 0 - 7.7-8.6 QB ALA 61 - H GLY 410 far 0 83 0 - 8.1-14.2 HB3 PRO 109 - H GLY 410 far 0 65 0 - 8.7-26.2 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.2-10.6 HB3 PRO 112 - H GLY 410 far 0 100 0 - 9.6-19.7 QB ALA 61 - H GLY 110 far 0 83 0 - 9.9-14.0 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 8 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.7-4.0 1.8/1254=97, 5.0=86, 1262/537=63, ~3712=22...(9) HB2 ARG 108 - H GLY 110 far 0 99 0 - 5.2-6.8 HB2 LEU 86 - H GLY 110 far 0 100 0 - 7.9-14.1 HG3 PRO 109 - H GLY 410 far 0 81 0 - 9.3-26.3 HB2 LEU 62 - H GLY 110 far 0 89 0 - 9.6-13.9 HB3 GLU 41 - H GLY 110 far 0 68 0 - 9.7-19.0 HG3 ARG 103 - H GLY 110 far 0 68 0 - 9.7-14.8 QB ARG 48 - H GLY 110 far 0 95 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.50 A increased from 5.33 A): 3 out of 9 assignments used, quality = 0.85: QD1 LEU 118 + H GLY 110 OK 56 81 70 99 4.3-6.3 3675/5.6=62, 3924/3.6=59, 3685/4.0=44, 3689/4.0=35...(12) QD1 LEU 93 + H GLY 110 OK 53 73 85 84 2.6-5.9 3270/5.0=46, 2.1/1258=44, 3275/5.6=38, ~3715=12 QD2 LEU 118 + H GLY 110 OK 29 100 30 97 4.6-6.9 3689/4.0=53, 3939/5.6=47, 3879/1252=41, 3685/4.0=41...(8) QD1 LEU 93 - H GLY 410 far 2 73 3 - 2.9-22.7 QD2 LEU 86 - H GLY 110 far 0 81 0 - 6.9-13.6 QG1 VAL 88 - H GLY 110 far 0 100 0 - 7.9-11.0 QD2 LEU 118 - H GLY 410 far 0 100 0 - 7.9-22.2 HB3 LEU 96 - H GLY 410 far 0 98 0 - 9.3-21.9 QD1 LEU 118 - H GLY 410 far 0 81 0 - 9.6-22.4 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 4 assignments used, quality = 0.48: QD1 LEU 89 + H GLY 110 OK 29 99 30 96 3.6-6.8 3713/2.9=55, 3194/537=54, 3737/559=47, 3715/2.9=42...(6) QD2 LEU 93 + H GLY 110 OK 27 97 35 81 1.9-6.8 3266/5.0=47, 3276/5.6=43, 2.1/1257=23, 3715/2.9=13 QD2 LEU 93 - H GLY 410 far 0 97 0 - 5.7-21.9 QD1 LEU 89 - H GLY 410 far 0 99 0 - 8.9-20.8 Violated in 3 structures by 0.03 A. Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 1 out of 10 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 2.0-3.9 3868=76, 2.5/3857=71, 1.8/3863=61, 3869/563=42...(8) QG GLN 105 - H SER 411 far 0 98 0 - 5.4-25.9 HG2 GLU 60 - H SER 411 far 0 92 0 - 5.8-18.3 QG GLN 105 - H SER 111 far 0 98 0 - 7.2-10.8 HG2 GLU 67 - H SER 411 far 0 89 0 - 7.4-22.4 HG2 GLN 101 - H SER 411 far 0 89 0 - 7.5-22.6 HG2 GLN 101 - H SER 111 far 0 89 0 - 8.5-13.9 HG2 GLU 85 - H SER 111 far 0 100 0 - 8.6-14.1 HG2 GLU 114 - H SER 411 far 0 100 0 - 9.8-25.6 HB2 PRO 58 - H SER 111 far 0 100 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 17 assignments used, quality = 0.70: HG2 PRO 109 + H SER 111 OK 52 99 58 91 2.5-4.7 2.3/1261=43, 1254/537=36, 1.8/1262=27, 3.8/553=27...(10) QB GLU 114 + H SER 111 OK 37 100 40 94 2.4-4.2 3857=46, 2.5/1259=36, 2.5/3863=26, 3859/542=23...(11) HB3 GLN 64 - H SER 411 far 0 60 0 - 5.1-21.8 QG GLU 90 - H SER 411 far 0 63 0 - 5.8-21.9 QG GLU 90 - H SER 111 far 0 63 0 - 6.1-11.1 HB2 GLU 60 - H SER 411 far 0 93 0 - 6.4-16.7 QB GLU 85 - H SER 111 far 0 97 0 - 6.6-10.3 HG2 PRO 109 - H SER 411 far 0 99 0 - 6.8-24.9 QB GLU 114 - H SER 411 far 0 100 0 - 6.9-21.6 HB2 LEU 118 - H SER 111 far 0 98 0 - 6.9-10.4 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.0-7.2 QB GLN 105 - H SER 411 far 0 89 0 - 7.1-26.3 QB GLN 105 - H SER 111 far 0 89 0 - 8.2-11.3 QB GLU 67 - H SER 411 far 0 97 0 - 8.2-20.7 QB GLN 59 - H SER 411 far 0 100 0 - 8.6-14.0 HB2 PRO 112 - H SER 411 far 0 93 0 - 9.0-17.3 QB GLN 59 - H SER 111 far 0 100 0 - 9.0-12.6 Violated in 7 structures by 0.13 A. Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 1 out of 8 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.4 2.3/553=62, 4.0/537=53, 2.3/1260=48, 3700=47...(12) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.3-6.7 QB ALA 61 - H SER 411 far 0 99 0 - 6.8-12.7 QB ARG 66 - H SER 111 far 0 71 0 - 8.5-14.5 HG LEU 96 - H SER 111 far 0 96 0 - 8.7-14.2 QB ALA 61 - H SER 111 far 0 99 0 - 8.9-13.0 HB3 PRO 109 - H SER 411 far 0 100 0 - 9.0-24.3 QB ARG 66 - H SER 411 far 0 71 0 - 10.0-16.1 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.78 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.6-4.5 2.3/1261=90, 2.3/3702=70, 3.8/553=65, 1256/537=62...(10) HG3 PRO 109 - H SER 411 far 0 81 0 - 7.0-24.7 HB2 LEU 86 - H SER 111 far 0 100 0 - 7.5-13.4 HB2 ARG 108 - H SER 111 far 0 99 0 - 7.6-8.9 HB2 LEU 62 - H SER 111 far 0 89 0 - 8.0-12.0 QB ARG 48 - H SER 111 far 0 95 0 - 9.5-15.9 Violated in 0 structures by 0.00 A. Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.74 A increased from 4.47 A): 1 out of 5 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 2.9-4.8 1284/542=68, 3686/1261=64, 5.0/3857=51, 1682/1262=42...(17) HG LEU 62 - H SER 111 far 0 63 0 - 6.6-10.0 QB ALA 115 - H SER 411 far 0 90 0 - 7.2-17.8 QB ALA 102 - H SER 411 far 0 71 0 - 9.8-23.6 QB ALA 55 - H SER 411 far 0 96 0 - 9.9-20.9 Violated in 2 structures by 0.01 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 8 81 10 - 3.3-5.2 QD2 LEU 93 + H SER 111 far 5 100 5 - 2.9-7.6 QD2 LEU 93 + H SER 411 far 0 100 0 - 4.5-20.2 QD1 LEU 89 + H SER 411 far 0 81 0 - 6.8-19.2 Violated in 15 structures by 0.40 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 0 out of 9 assignments used, quality = 0.00: QD2 LEU 118 + H SER 111 far 17 100 18 - 4.3-6.7 QD1 LEU 118 + H SER 111 far 14 93 15 - 4.6-6.7 QD1 LEU 93 + H SER 111 far 13 89 15 - 3.4-7.4 QD1 LEU 93 + H SER 411 far 2 89 3 - 2.3-20.9 QD2 LEU 86 + H SER 111 far 0 63 0 - 5.8-12.6 QG1 VAL 88 + H SER 111 far 0 97 0 - 6.3-9.5 QD1 LEU 118 + H SER 411 far 0 93 0 - 8.7-21.0 HB3 LEU 96 + H SER 411 far 0 100 0 - 9.3-20.3 QD2 LEU 118 + H SER 411 far 0 100 0 - 9.7-21.2 Violated in 4 structures by 0.07 A. Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 1 out of 8 assignments used, quality = 0.85: HG2 GLU 113 + H GLU 113 OK 85 92 93 100 1.6-4.2 3.0/1268=69, 3818=68, 1.8/1267=61, 3.0/3827=58...(17) QB GLU 90 - H GLU 413 far 7 98 8 - 1.7-16.7 HG3 GLN 64 - H GLU 413 lone 1 100 23 4 2.4-16.6 496/3829=4 HG2 GLU 113 - H GLU 413 far 0 92 0 - 5.3-14.5 HG2 GLN 59 - H GLU 113 far 0 78 0 - 6.1-10.8 HG2 GLN 59 - H GLU 413 far 0 78 0 - 6.6-13.8 QB GLU 90 - H GLU 113 far 0 98 0 - 8.5-11.3 HG3 GLN 64 - H GLU 113 far 0 100 0 - 8.7-16.2 Violated in 2 structures by 0.02 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.31 A increased from 3.63 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.3-4.4 3820=93, 1.8/1266=87, 3.0/1268=82, 1431/2.9=76...(16) HG3 GLU 113 - H GLU 413 far 2 100 3 - 4.3-15.4 HG3 GLU 67 - H GLU 413 far 0 65 0 - 7.7-18.5 HG3 GLU 81 - H GLU 113 far 0 99 0 - 9.9-17.0 HG3 GLU 67 - H GLU 113 far 0 65 0 - 10.0-18.8 Violated in 4 structures by 0.01 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.1-3.0 1.8/3827=53, 4.0=49, 3.0/1266=39, 3.0/1267=33...(16) HG LEU 68 - H GLU 413 far 0 100 0 - 5.9-17.9 HB2 GLU 113 - H GLU 413 far 0 65 0 - 6.5-16.2 HG3 GLN 101 - H GLU 413 far 0 98 0 - 9.2-19.4 HB2 GLN 101 - H GLU 413 far 0 95 0 - 9.9-17.5 HG3 GLN 101 - H GLU 113 far 0 98 0 - 9.9-15.3 Violated in 1 structures by 0.00 A. Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.70 A increased from 3.12 A): 2 out of 13 assignments used, quality = 0.99: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 2.8-3.6 3827=91, 1.8/1268=87, 3.0/1266=54, 1280/535=49...(18) HB3 PRO 112 + H GLU 113 OK 85 100 85 100 3.4-4.2 3.7=100 HB2 LEU 93 - H GLU 413 far 7 73 10 - 3.2-17.8 QB ALA 61 - H GLU 413 far 2 95 3 - 3.4-8.7 HB3 PRO 112 - H GLU 413 far 0 100 0 - 4.6-13.2 HB3 GLU 113 - H GLU 413 far 0 96 0 - 5.4-16.9 HB3 PRO 109 - H GLU 413 far 0 83 0 - 5.8-19.6 HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.9-7.0 HB2 LEU 93 - H GLU 113 far 0 73 0 - 6.2-12.3 QB ALA 61 - H GLU 113 far 0 95 0 - 6.3-10.0 HG LEU 118 - H GLU 113 far 0 63 0 - 7.8-9.0 QB ARG 46 - H GLU 413 far 0 87 0 - 7.8-18.4 HG LEU 118 - H GLU 413 far 0 63 0 - 9.0-19.1 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.35 A increased from 4.76 A): 2 out of 6 assignments used, quality = 0.99: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.4-5.3 3742/3.5=88, 2.9/543=84, 982/544=63, 5.7/535=60...(16) HG LEU 62 + H GLU 113 OK 80 100 80 100 3.6-5.9 2.1/1275=87, 2.1/2307=71, ~3837=45, 3779/5.0=37...(11) HB3 LEU 93 - H GLU 413 poor 16 71 23 - 4.2-17.7 QB ALA 115 - H GLU 413 far 10 97 10 - 4.2-13.6 HG LEU 62 - H GLU 413 far 2 100 3 - 5.5-10.4 HB3 LEU 93 - H GLU 113 far 0 71 0 - 7.9-12.7 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 6 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.1-5.6 1663=97, 3842/2.9=94, 2.9/544=71, 3839/1267=69...(13) QG2 THR 56 - H GLU 413 poor 16 71 23 - 4.2-13.5 HG3 GLN 91 - H GLU 413 far 6 81 8 - 5.0-12.6 QB ALA 116 - H GLU 413 far 0 97 0 - 6.7-11.0 HG3 GLN 91 - H GLU 113 far 0 81 0 - 7.3-12.8 QG2 THR 56 - H GLU 113 far 0 71 0 - 8.1-13.7 Violated in 1 structures by 0.01 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 6.7-9.9 QD2 LEU 86 + H GLU 113 far 0 95 0 - 6.8-11.9 QQG VAL 104 + H GLU 413 far 0 100 0 - 6.9-14.5 QD2 LEU 86 + H GLU 413 far 0 95 0 - 8.7-16.5 Violated in 20 structures by 2.16 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 413 far 9 93 10 - 4.8-7.9 QD1 LEU 65 + H GLU 113 far 0 93 0 - 5.9-8.3 QD1 LEU 87 + H GLU 113 far 0 63 0 - 6.9-11.2 QD1 LEU 87 + H GLU 413 far 0 63 0 - 8.8-13.2 Violated in 20 structures by 1.30 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 5.24 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 62 + H GLU 113 OK 90 100 90 100 2.9-5.8 2307=87, 2.1/1275=85, 3792/3.7=74, 3791/3.7=69...(16) QD1 LEU 62 - H GLU 413 poor 14 100 23 64 5.1-7.9 2260/2316=30, 3835/3820=24, 3832/3818=15, 3837/3.0=11 Violated in 5 structures by 0.16 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.32: QD2 LEU 62 + H GLU 113 OK 32 98 33 100 4.4-6.6 2316=94, 3746/3.5=65, 2.1/2307=60, 3751/3.7=56...(14) QD2 LEU 62 - H GLU 413 far 10 98 10 - 4.1-7.5 HB3 ARG 44 - H GLU 413 far 0 100 0 - 9.8-21.3 Violated in 19 structures by 0.99 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 9 assignments used, quality = 0.33: HG2 GLU 114 + H GLU 114 OK 33 78 43 99 3.2-4.5 2.5/1277=71, 3869=68, 1281/534=38, 1.8/3864=34...(12) HG2 GLU 60 - H GLU 414 far 7 99 8 - 2.2-15.4 QG GLN 105 - H GLU 414 far 0 96 0 - 6.6-22.5 HG2 GLU 114 - H GLU 414 far 0 78 0 - 6.8-22.5 HB2 PRO 58 - H GLU 114 far 0 85 0 - 7.6-10.6 QG GLN 107 - H GLU 414 far 0 68 0 - 8.1-22.5 QG GLN 107 - H GLU 114 far 0 68 0 - 8.2-10.4 HG2 GLU 85 - H GLU 114 far 0 78 0 - 9.4-13.8 QG GLN 105 - H GLU 114 far 0 96 0 - 9.8-13.3 Violated in 17 structures by 0.53 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 14 assignments used, quality = 0.87: QB GLU 114 + H GLU 114 OK 87 90 100 96 2.0-3.0 3.4=64, 2.5/1276=44, 1282/534=36, 2.5/3864=21...(13) HB2 GLU 60 - H GLU 414 far 5 63 8 - 2.5-13.7 HG2 PRO 109 - H GLU 414 far 2 99 3 - 3.1-22.0 HB2 PRO 112 - H GLU 114 far 0 100 0 - 4.3-5.6 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.1-7.2 HB2 LEU 118 - H GLU 114 far 0 76 0 - 5.6-9.2 QB GLN 59 - H GLU 114 far 0 96 0 - 5.6-9.3 QB GLU 85 - H GLU 114 far 0 71 0 - 6.3-10.3 QB GLN 59 - H GLU 414 far 0 96 0 - 6.7-13.3 HB3 PRO 58 - H GLU 114 far 0 76 0 - 7.0-12.1 QB GLU 114 - H GLU 414 far 0 90 0 - 7.6-19.4 QB GLN 105 - H GLU 414 far 0 100 0 - 7.9-22.8 QB GLU 67 - H GLU 414 far 0 73 0 - 8.5-18.3 HB2 PRO 112 - H GLU 414 far 0 100 0 - 8.5-14.6 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 12 assignments used, quality = 0.86: QD2 LEU 118 + H GLU 114 OK 86 89 98 100 4.2-5.7 3882/3.0=86, 3880/3.4=57, 3917/534=55, 3879/3869=53...(8) QQG VAL 104 - H GLU 114 far 10 68 15 - 5.5-8.7 QG1 VAL 88 - H GLU 114 far 2 98 3 - 5.6-8.2 QQG VAL 104 - H GLU 414 far 0 68 0 - 6.3-15.1 QG1 VAL 88 - H GLU 414 far 0 98 0 - 7.4-11.1 QD2 LEU 118 - H GLU 414 far 0 89 0 - 7.4-18.7 QD2 LEU 86 - H GLU 114 far 0 99 0 - 7.5-13.5 HB3 LEU 96 - H GLU 414 far 0 78 0 - 8.3-16.3 QD1 LEU 122 - H GLU 114 far 0 60 0 - 8.6-10.9 HB3 LEU 96 - H GLU 114 far 0 78 0 - 8.9-13.9 QD1 ILE 100 - H GLU 114 far 0 87 0 - 9.4-12.7 QD1 LEU 122 - H GLU 414 far 0 60 0 - 9.7-19.5 Violated in 10 structures by 0.11 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.50 A increased from 4.61 A): 1 out of 5 assignments used, quality = 0.67: QD2 LEU 89 + H GLU 114 OK 67 76 90 97 4.3-5.8 3744/3803=61, 1680/5.7=50, 3199/563=47, 3776/7.3=40...(6) QD2 LEU 89 - H GLU 414 far 6 76 8 - 4.2-16.2 QD1 LEU 65 - H GLU 414 far 0 99 0 - 7.1-10.2 QD1 LEU 65 - H GLU 114 far 0 99 0 - 7.5-10.2 QD1 LEU 87 - H GLU 114 far 0 81 0 - 8.8-13.1 Violated in 2 structures by 0.03 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.80 A increased from 3.38 A): 1 out of 13 assignments used, quality = 0.95: HB3 GLU 113 + H GLU 114 OK 95 100 98 98 2.3-4.0 4.2=72, 3827/536=51, 1.8/3828=49, 6.1/1277=24...(11) HB3 PRO 109 - H GLU 114 far 10 65 15 - 4.0-4.9 HB2 LEU 93 - H GLU 414 far 7 89 8 - 2.4-19.5 QB ALA 61 - H GLU 414 far 0 83 0 - 4.6-10.2 HB3 PRO 109 - H GLU 414 far 0 65 0 - 4.9-21.5 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.0-6.4 HB3 GLU 113 - H GLU 414 far 0 100 0 - 5.1-19.1 HG LEU 118 - H GLU 114 far 0 81 0 - 5.5-6.8 HB3 PRO 112 - H GLU 414 far 0 100 0 - 7.1-15.2 HB2 LEU 93 - H GLU 114 far 0 89 0 - 7.4-12.0 QB ALA 61 - H GLU 114 far 0 83 0 - 7.8-11.5 HG LEU 118 - H GLU 414 far 0 81 0 - 8.0-20.5 QB ARG 46 - H GLU 414 far 0 97 0 - 9.4-20.8 Violated in 3 structures by 0.04 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.35 A increased from 4.10 A): 1 out of 7 assignments used, quality = 0.90: HG2 GLU 114 + H ALA 115 OK 90 92 98 100 2.1-4.6 3870=92, 2.5/1282=84, 1.8/3865=79, 1276/534=78...(15) HG2 GLU 60 - H ALA 415 far 15 100 15 - 2.5-15.1 QG GLN 105 - H ALA 415 far 0 100 0 - 5.4-22.8 HB2 PRO 58 - H ALA 115 far 0 96 0 - 6.6-9.4 QG GLN 105 - H ALA 115 far 0 100 0 - 7.5-11.3 HG2 GLU 114 - H ALA 415 far 0 92 0 - 8.5-22.3 HB2 PRO 58 - H ALA 415 far 0 96 0 - 9.7-12.7 Violated in 3 structures by 0.03 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.53 A increased from 3.14 A): 1 out of 16 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 98 98 100 100 2.1-3.5 3859=92, 1277/534=65, 2.5/3870=47, 2.5/3865=46...(16) HB2 GLU 60 - H ALA 415 far 12 81 15 - 2.6-13.4 HG2 PRO 109 - H ALA 115 far 5 100 5 - 3.3-5.7 HB2 LEU 118 - H ALA 115 far 0 90 0 - 4.2-7.4 HB2 PRO 112 - H ALA 115 far 0 99 0 - 4.6-6.1 HG2 PRO 109 - H ALA 415 far 0 100 0 - 5.5-21.7 QB GLN 59 - H ALA 115 far 0 100 0 - 5.5-9.2 QB GLN 105 - H ALA 415 far 0 97 0 - 6.3-22.9 QB GLN 59 - H ALA 415 far 0 100 0 - 6.5-12.2 QB GLU 114 - H ALA 415 far 0 98 0 - 7.2-18.9 QB GLN 105 - H ALA 115 far 0 97 0 - 7.8-11.4 QB GLU 85 - H ALA 115 far 0 87 0 - 7.8-11.8 HB2 PRO 112 - H ALA 415 far 0 99 0 - 8.6-14.7 HG3 PRO 98 - H ALA 415 far 0 100 0 - 9.3-22.4 HB2 LEU 118 - H ALA 415 far 0 90 0 - 9.6-22.3 QB GLU 67 - H ALA 415 far 0 89 0 - 9.7-19.2 Violated in 1 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.70 A increased from 3.48 A): 1 out of 10 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.2-3.8 1.8/3704=53, 3703=52, 3686/2.9=49, 1261/542=30...(19) QB ALA 61 - H ALA 415 far 2 99 3 - 3.6-10.4 HB3 GLU 113 - H ALA 415 far 2 85 3 - 3.3-18.3 HB3 GLU 113 - H ALA 115 far 0 85 0 - 4.5-5.9 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.0-6.5 HG LEU 96 - H ALA 115 far 0 71 0 - 6.1-11.4 QB ALA 61 - H ALA 115 far 0 99 0 - 6.8-10.6 HB3 PRO 109 - H ALA 415 far 0 95 0 - 7.0-21.2 HG LEU 96 - H ALA 415 far 0 71 0 - 7.1-16.7 HB3 PRO 112 - H ALA 415 far 0 98 0 - 8.6-15.5 Violated in 4 structures by 0.03 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 6 assignments used, quality = 0.89: QB ALA 115 + H ALA 115 OK 89 90 100 99 2.0-2.3 2.9=90, 3.6/565=32, 3686/1283=22, 3742/3804=18...(15) QB ALA 115 - H ALA 415 far 0 90 0 - 4.3-14.8 HG LEU 62 - H ALA 115 far 0 63 0 - 4.9-7.9 QB ALA 55 - H ALA 415 far 0 96 0 - 7.2-17.5 QB ALA 102 - H ALA 415 far 0 71 0 - 8.8-20.1 HG LEU 62 - H ALA 415 far 0 63 0 - 8.9-12.4 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.48 A increased from 3.77 A): 1 out of 6 assignments used, quality = 0.84: QB ALA 116 + H ALA 115 OK 84 89 95 100 3.8-4.3 2.9/565=86, 4.6/1284=63, 5.3=59, 3842/567=49...(20) QG2 THR 56 - H ALA 415 far 4 85 5 - 3.1-13.8 QB ALA 116 - H ALA 415 far 0 89 0 - 4.8-11.9 HG3 GLN 91 - H ALA 415 far 0 92 0 - 7.9-15.6 HG3 GLN 91 - H ALA 115 far 0 92 0 - 9.0-14.0 QG2 THR 56 - H ALA 115 far 0 85 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.85 A increased from 4.08 A): 2 out of 13 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.0-4.7 3937/3.0=83, 3917=76, 2.1/3913=76, ~3942=59...(24) QD1 LEU 118 + H ALA 115 OK 64 81 80 100 2.7-5.4 2.1/3913=76, 3942/3.0=73, 2.1/3917=59, ~3937=55...(24) QD1 LEU 93 - H ALA 415 far 13 73 18 - 1.7-18.3 QD1 LEU 93 - H ALA 115 far 11 73 15 - 4.4-8.3 QD1 LEU 118 - H ALA 415 far 0 81 0 - 5.5-18.0 QG1 VAL 88 - H ALA 115 far 0 100 0 - 5.5-8.8 HB3 LEU 96 - H ALA 415 far 0 98 0 - 5.8-16.1 HB3 LEU 96 - H ALA 115 far 0 98 0 - 7.5-12.0 QD2 LEU 118 - H ALA 415 far 0 100 0 - 7.9-18.2 QD2 LEU 86 - H ALA 115 far 0 81 0 - 8.5-14.2 QG1 VAL 88 - H ALA 415 far 0 100 0 - 8.6-11.6 QG2 ILE 100 - H ALA 415 far 0 97 0 - 9.3-16.4 QG2 ILE 100 - H ALA 115 far 0 97 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 89 + H ALA 115 far 2 76 3 - 3.8-5.6 QD2 LEU 89 + H ALA 415 far 0 76 0 - 5.8-16.5 QD1 LEU 65 + H ALA 115 far 0 99 0 - 6.7-10.1 QD1 LEU 65 + H ALA 415 far 0 99 0 - 7.7-10.8 QD1 LEU 87 + H ALA 115 far 0 81 0 - 9.5-13.8 Violated in 20 structures by 1.44 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.34: QD1 LEU 62 + H ALA 115 OK 34 100 35 98 3.7-7.1 4301/1285=56, 978/565=51, 3745/3804=45, 2307/543=40...(10) QD1 LEU 62 - H ALA 415 far 0 100 0 - 6.9-8.9 Violated in 17 structures by 1.21 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 0 out of 4 assignments used, quality = 0.00: QB TYR 52 + H ALA 417 far 15 100 15 - 3.7-12.5 HB2 ASP 120 + H ALA 117 far 0 73 0 - 5.2-6.9 QB TYR 52 + H ALA 117 far 0 100 0 - 8.1-12.0 HB2 ASP 120 + H ALA 417 far 0 73 0 - 8.8-16.7 Violated in 18 structures by 1.16 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 1 out of 11 assignments used, quality = 0.28: HG2 GLU 60 + H ALA 417 OK 28 99 33 87 2.2-13.7 3.0/1292=80, 1622/3.6=21, 2231/1773=13, 156/130=3 HB2 PRO 58 - H ALA 117 far 15 100 15 - 4.4-7.2 HG2 GLN 101 - H ALA 417 poor 15 73 20 - 4.0-16.3 QG GLN 105 - H ALA 417 far 10 100 10 - 4.1-20.5 HG2 GLU 114 - H ALA 117 far 0 99 0 - 5.3-7.3 HG2 GLN 101 - H ALA 117 far 0 73 0 - 5.9-12.7 HB2 PRO 98 - H ALA 417 far 0 100 0 - 6.8-19.4 HB2 PRO 58 - H ALA 417 far 0 100 0 - 7.0-10.8 HG2 GLU 114 - H ALA 417 far 0 99 0 - 7.2-21.1 QG GLN 105 - H ALA 117 far 0 100 0 - 8.4-13.0 HG2 GLU 60 - H ALA 117 far 0 99 0 - 9.2-14.5 Violated in 12 structures by 4.16 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 10 assignments used, quality = 0.00: HG2 PRO 58 + H ALA 117 far 8 83 10 - 4.1-8.6 HB VAL 119 + H ALA 117 far 6 60 10 - 4.6-7.4 HG3 GLU 114 + H ALA 117 far 6 60 10 - 4.6-6.8 HG3 GLU 113 + H ALA 117 far 2 89 3 - 4.6-7.6 HB VAL 119 + H ALA 417 far 2 60 3 - 3.9-15.6 HG2 PRO 58 + H ALA 417 far 0 83 0 - 6.4-11.5 HG3 GLU 113 + H ALA 417 far 0 89 0 - 7.1-17.5 HG3 GLU 114 + H ALA 417 far 0 60 0 - 7.3-19.8 QG GLU 54 + H ALA 417 far 0 76 0 - 7.8-17.1 QG GLU 54 + H ALA 117 far 0 76 0 - 8.9-14.0 Violated in 10 structures by 0.28 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 0 out of 17 assignments used, quality = 0.00: QB GLN 59 - H ALA 117 poor 18 90 20 - 3.1-7.8 HB2 GLU 60 - H ALA 417 poor 15 100 25 59 3.2-11.4 3.0/1290=46, 4137/3.6=17, 2236/1773=9 HB2 LEU 118 - H ALA 117 far 10 100 10 - 3.9-6.2 QG GLU 53 - H ALA 417 far 3 65 5 - 4.0-16.6 QB GLU 114 - H ALA 117 far 0 96 0 - 4.5-5.7 QB GLN 59 - H ALA 417 far 0 90 0 - 5.5-11.7 HG2 PRO 109 - H ALA 417 far 0 83 0 - 5.6-20.4 HB2 LEU 118 - H ALA 417 far 0 100 0 - 5.8-20.4 HG3 PRO 98 - H ALA 417 far 0 73 0 - 6.2-19.2 HB2 PRO 112 - H ALA 117 far 0 63 0 - 6.3-7.8 HG2 PRO 109 - H ALA 117 far 0 83 0 - 6.3-8.9 HB3 GLN 64 - H ALA 417 far 0 92 0 - 7.5-19.7 HG3 PRO 97 - H ALA 417 far 0 68 0 - 7.7-14.3 QB GLU 114 - H ALA 417 far 0 96 0 - 8.1-18.6 QG GLU 90 - H ALA 417 far 0 93 0 - 8.8-20.5 HB2 GLU 60 - H ALA 117 far 0 100 0 - 9.2-14.3 QG GLU 53 - H ALA 117 far 0 65 0 - 9.6-14.7 Violated in 8 structures by 0.18 A. Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 1 out of 15 assignments used, quality = 0.90: HG LEU 118 + H ALA 117 OK 90 99 93 99 2.7-4.3 3912/574=70, 2.1/1297=64, 974/533=35, 528/6.4=27...(11) HB3 GLN 101 - H ALA 417 far 8 76 10 - 4.0-16.8 HB2 LEU 93 - H ALA 417 far 7 100 8 - 3.0-18.7 HG LEU 118 - H ALA 417 far 2 99 3 - 4.1-18.4 HB3 GLU 113 - H ALA 117 far 0 98 0 - 4.8-6.5 HB3 GLU 113 - H ALA 417 far 0 98 0 - 6.6-18.8 HB2 LEU 93 - H ALA 117 far 0 100 0 - 7.0-13.0 HB3 PRO 112 - H ALA 117 far 0 85 0 - 7.3-8.6 HG LEU 122 - H ALA 417 far 0 99 0 - 7.4-20.1 HG LEU 122 - H ALA 117 far 0 99 0 - 7.8-9.1 HB3 ARG 103 - H ALA 417 far 0 97 0 - 8.1-21.7 HB3 GLN 101 - H ALA 117 far 0 76 0 - 8.4-15.0 HB2 LEU 65 - H ALA 417 far 0 85 0 - 8.7-16.0 HB2 LEU 65 - H ALA 117 far 0 85 0 - 9.7-16.3 HB3 ARG 103 - H ALA 117 far 0 97 0 - 9.9-12.6 Violated in 5 structures by 0.11 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 116 + H ALA 117 OK 97 100 100 97 1.9-3.3 1659=77, 2.9/533=49, 2075/3.0=33, 4.5/1695=31...(10) QB ALA 116 - H ALA 417 far 0 100 0 - 4.6-10.8 HG3 GLN 91 - H ALA 417 far 0 63 0 - 9.6-15.3 Violated in 3 structures by 0.02 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 115 + H ALA 117 far 15 100 15 - 3.9-4.9 QB ALA 115 + H ALA 417 far 2 100 3 - 3.1-13.9 HG LEU 62 + H ALA 117 far 0 99 0 - 5.9-9.9 HG LEU 62 + H ALA 417 far 0 99 0 - 8.4-12.3 Violated in 20 structures by 0.74 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 7 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.0-2.3 1695=100, 1694/574=35, 4.5/1294=19, 1693/533=17...(9) HB2 LEU 96 - H ALA 417 far 0 83 0 - 4.4-14.7 QB ALA 117 - H ALA 417 far 0 100 0 - 4.9-15.1 QB ALA 63 - H ALA 117 far 0 71 0 - 5.1-12.3 QB ALA 63 - H ALA 417 far 0 71 0 - 6.7-12.4 HB2 LEU 96 - H ALA 117 far 0 83 0 - 6.8-11.7 QG ARG 108 - H ALA 417 far 0 100 0 - 9.2-23.6 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.67 A increased from 4.40 A): 1 out of 12 assignments used, quality = 0.89: QD2 LEU 118 + H ALA 117 OK 89 97 93 100 3.1-5.0 2.1/1293=83, 3916/574=79, 5.8/1695=47, 887/6.4=37...(12) QD1 LEU 118 - H ALA 117 poor 16 63 25 - 3.9-5.5 HB3 LEU 96 - H ALA 417 far 2 90 3 - 4.9-13.4 QD1 LEU 118 - H ALA 417 far 2 63 3 - 3.0-16.7 QD2 LEU 118 - H ALA 417 far 0 97 0 - 5.3-16.9 QD1 ILE 100 - H ALA 117 far 0 73 0 - 6.6-9.5 HB3 LEU 96 - H ALA 117 far 0 90 0 - 6.6-11.0 QD1 ILE 100 - H ALA 417 far 0 73 0 - 6.6-11.3 QG2 ILE 100 - H ALA 417 far 0 100 0 - 7.1-13.8 QG1 VAL 88 - H ALA 117 far 0 100 0 - 7.5-10.3 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.6-10.8 QG1 VAL 88 - H ALA 417 far 0 100 0 - 9.7-12.7 Violated in 4 structures by 0.09 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.84 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.58: QG1 VAL 119 + H ALA 117 OK 58 65 93 96 3.1-5.7 3883/3.6=47, 4239/574=45, 6.2/1297=36, 7.0/1293=29...(10) QG1 VAL 119 - H ALA 417 far 3 65 5 - 2.8-12.9 QG2 VAL 88 - H ALA 117 far 0 98 0 - 9.0-12.5 Violated in 3 structures by 0.10 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.25: QD1 LEU 62 + H ALA 117 OK 25 100 25 99 4.5-7.2 1619/1294=86, 3885/3.6=67, 978/533=58, 3837/575=28...(9) QD1 LEU 62 - H ALA 417 far 0 100 0 - 5.9-9.0 Violated in 20 structures by 1.59 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 27 assignments used, quality = 0.95: QB ARG 123 + H ARG 123 OK 94 96 100 98 2.0-3.0 3.4=63, 2.5/1301=48, 2.3/612=25, 4.0/609=21...(15) HG LEU 122 + H ARG 123 OK 21 65 38 84 1.9-4.8 3.7/3985=29, 2.1/1302=25, 3.0/1884=24, 3.0/1881=23...(10) HG LEU 118 - H LEU 118 poor 19 24 100 78 1.6-2.7 528/3.0=21, ~887=19, 2.1/3916=19, ~530=18...(8) HB3 PRO 98 - H ARG 423 far 2 65 3 - 3.2-22.9 HB VAL 104 - H LEU 118 far 0 46 0 - 3.6-7.0 HB VAL 104 - H LEU 418 far 0 46 0 - 4.0-20.7 HB3 GLN 101 - H LEU 418 far 0 42 0 - 4.4-19.1 HB3 PRO 98 - H LEU 418 far 0 24 0 - 4.6-21.9 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.6-5.9 HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.7-8.4 HB2 GLU 53 - H ARG 423 far 0 96 0 - 4.9-18.2 HG LEU 122 - H LEU 118 far 0 24 0 - 5.4-7.0 HB VAL 104 - H ARG 123 far 0 100 0 - 5.8-10.5 HB3 GLU 125 - H ARG 423 far 0 68 0 - 6.0-22.2 HB3 GLN 101 - H ARG 423 far 0 97 0 - 6.1-20.2 HG LEU 118 - H LEU 418 far 0 24 0 - 6.4-20.6 QB ARG 123 - H ARG 423 far 0 96 0 - 6.4-16.2 HB3 PRO 126 - H ARG 123 far 0 83 0 - 6.6-12.7 HG LEU 122 - H LEU 418 far 0 24 0 - 6.8-21.8 HG LEU 122 - H ARG 423 far 0 65 0 - 7.0-20.7 HB2 GLU 53 - H LEU 418 far 0 41 0 - 7.0-20.7 QB ARG 123 - H LEU 118 far 0 41 0 - 7.5-9.7 HG LEU 118 - H ARG 123 far 0 65 0 - 7.5-9.5 HB2 PRO 109 - H LEU 418 far 0 22 0 - 8.2-23.2 HB3 GLN 101 - H ARG 123 far 0 97 0 - 8.3-13.7 HB3 GLN 101 - H LEU 118 far 0 42 0 - 8.8-13.7 QB ARG 123 - H LEU 418 far 0 41 0 - 9.3-18.8 Violated in 1 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 1 out of 18 assignments used, quality = 0.46: HG2 ARG 123 + H ARG 123 OK 46 100 48 97 1.9-4.3 4034/3.0=46, 2.5/1300=44, 3565=35, 2.5/612=32...(13) HB2 LEU 122 - H ARG 123 far 13 73 18 - 2.1-4.5 HB ILE 100 - H ARG 123 far 2 98 3 - 3.4-7.2 HB ILE 100 - H LEU 418 far 0 43 0 - 4.0-18.2 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.5-6.9 HG2 ARG 103 - H ARG 123 far 0 98 0 - 4.7-12.0 HG2 ARG 123 - H ARG 423 far 0 100 0 - 5.1-17.2 HB ILE 100 - H ARG 423 far 0 98 0 - 6.0-17.1 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.0-8.4 HB ILE 100 - H LEU 118 far 0 43 0 - 6.3-10.3 HG2 ARG 103 - H LEU 118 far 0 43 0 - 6.8-13.6 HG2 ARG 123 - H LEU 118 far 0 46 0 - 7.6-11.0 HB2 LEU 122 - H LEU 418 far 0 28 0 - 8.2-23.7 HG2 ARG 103 - H LEU 418 far 0 43 0 - 9.0-23.8 HG3 PRO 112 - H LEU 118 far 0 46 0 - 9.3-10.9 HB2 LEU 122 - H ARG 423 far 0 73 0 - 9.5-23.0 HB3 ARG 124 - H ARG 423 far 0 71 0 - 9.8-23.3 HG2 ARG 103 - H ARG 423 far 0 98 0 - 10.0-22.8 Violated in 16 structures by 0.78 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 2 out of 20 assignments used, quality = 0.73: QD2 LEU 122 + H ARG 123 OK 63 98 65 99 1.9-4.8 564/3.6=58, 3991/593=44, 3.1/1884=40, 3079/609=39...(15) QG2 ILE 100 + H ARG 123 OK 25 76 40 84 2.5-6.3 4039/3.4=53, 1675/593=24, 4021/3.0=17, ~3484=17...(9) QQG VAL 104 - H LEU 118 poor 20 46 55 80 2.5-6.2 3578/3.0=52, 3593/4.0=45, 3595/4.0=15, 1681/1689=7 QD1 LEU 122 - H ARG 123 far 7 99 8 - 3.5-5.2 QD1 ILE 100 - H ARG 423 far 2 100 3 - 2.8-12.5 QD1 ILE 100 - H ARG 123 far 2 100 3 - 3.8-7.4 QG2 ILE 100 - H ARG 423 far 2 76 3 - 3.6-13.9 QQG VAL 104 - H LEU 418 far 1 46 3 - 1.9-14.9 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.5-6.1 QD1 ILE 100 - H LEU 418 far 0 46 0 - 4.6-12.7 QD1 LEU 122 - H LEU 418 far 0 44 0 - 4.7-18.3 QG2 ILE 100 - H LEU 418 far 0 29 0 - 5.1-15.0 QD2 LEU 122 - H ARG 423 far 0 98 0 - 5.2-17.4 QQG VAL 104 - H ARG 123 far 0 100 0 - 5.2-7.6 QD1 ILE 100 - H LEU 118 far 0 46 0 - 5.9-9.5 QD2 LEU 122 - H LEU 118 far 0 43 0 - 6.0-7.7 QD2 LEU 122 - H LEU 418 far 0 43 0 - 6.3-19.8 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.4-10.2 QD1 LEU 122 - H ARG 423 far 0 99 0 - 6.7-18.4 QQG VAL 104 - H ARG 423 far 0 100 0 - 6.8-15.9 Violated in 6 structures by 0.10 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 23 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.1-3.3 4.0=62, 3.0/3912=48, 3.1/3916=48, 3.1/3921=43...(14) QB GLN 105 - H LEU 418 far 0 73 0 - 3.9-22.6 QB GLU 114 - H LEU 118 far 0 100 0 - 4.1-6.4 HG3 PRO 97 - H ARG 423 far 0 34 0 - 4.5-15.3 HG3 PRO 98 - H LEU 418 far 0 89 0 - 4.7-20.6 HG3 PRO 98 - H ARG 423 far 0 36 0 - 4.8-21.8 QB GLN 59 - H LEU 118 far 0 98 0 - 5.1-10.3 HB2 GLU 60 - H LEU 418 far 0 99 0 - 5.5-12.9 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.6-8.5 HB2 LEU 118 - H ARG 123 far 0 46 0 - 5.8-9.1 QB GLN 59 - H LEU 418 far 0 98 0 - 6.8-13.3 HG2 PRO 109 - H LEU 418 far 0 95 0 - 6.9-22.9 HB2 LEU 118 - H LEU 418 far 0 100 0 - 7.2-22.7 HG3 PRO 97 - H LEU 418 far 0 85 0 - 7.2-15.6 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.8-11.6 QB GLN 59 - H ARG 123 far 0 43 0 - 8.1-13.8 QB GLN 105 - H ARG 423 far 0 28 0 - 8.1-23.8 HB2 PRO 112 - H LEU 118 far 0 81 0 - 8.3-10.2 QB GLN 105 - H LEU 118 far 0 73 0 - 8.4-11.7 QB GLN 105 - H ARG 123 far 0 28 0 - 8.9-13.7 HB3 GLN 64 - H LEU 418 far 0 78 0 - 9.4-21.4 QB GLU 114 - H LEU 418 far 0 100 0 - 9.5-20.6 QG GLU 90 - H LEU 418 far 0 81 0 - 9.8-22.8 Violated in 0 structures by 0.00 A. Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 1 out of 9 assignments used, quality = 0.97: QB ALA 117 + H LEU 118 OK 97 100 98 100 2.2-3.0 1694=97, 1695/574=56, 5.8/1303=16, 5.8/3916=15...(12) QB ALA 117 - H LEU 418 far 0 100 0 - 3.5-16.8 HB2 LEU 96 - H LEU 418 far 0 65 0 - 4.5-16.9 QB ALA 117 - H ARG 423 far 0 46 0 - 6.7-17.5 HB2 LEU 96 - H LEU 118 far 0 65 0 - 6.9-11.7 QB ALA 117 - H ARG 123 far 0 46 0 - 6.9-8.5 HB2 LEU 96 - H ARG 123 far 0 24 0 - 7.7-11.2 HB2 LEU 96 - H ARG 423 far 0 24 0 - 8.5-16.8 QG ARG 108 - H LEU 418 far 0 97 0 - 8.9-25.7 Violated in 2 structures by 0.04 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 20 assignments used, quality = 0.97: QD2 LEU 118 + H LEU 118 OK 92 100 93 100 1.7-3.3 3916=85, 887/3.0=63, 2.1/3912=57, 2.1/3921=52...(15) QD1 LEU 118 + H LEU 118 OK 58 81 73 100 3.3-4.0 2.1/3916=61, 2.1/3912=57, 3921=51, 3.1/1303=49...(15) QG2 ILE 100 - H ARG 123 poor 13 42 30 - 2.5-6.3 QD1 LEU 93 - H LEU 418 far 4 73 5 - 2.1-19.1 QG2 ILE 100 - H ARG 423 far 1 42 3 - 3.6-13.9 HB3 LEU 96 - H LEU 418 far 0 98 0 - 4.7-15.6 QD1 LEU 118 - H LEU 418 far 0 81 0 - 4.8-18.4 QD1 LEU 118 - H ARG 123 far 0 32 0 - 4.9-8.9 QG2 ILE 100 - H LEU 418 far 0 97 0 - 5.1-15.0 HB3 LEU 96 - H LEU 118 far 0 98 0 - 6.3-11.1 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.4-10.2 QD1 LEU 93 - H LEU 118 far 0 73 0 - 6.5-9.8 QD2 LEU 118 - H ARG 123 far 0 46 0 - 6.8-8.6 QD2 LEU 118 - H LEU 418 far 0 100 0 - 7.1-18.7 HB3 LEU 96 - H ARG 123 far 0 43 0 - 7.1-11.3 HB3 LEU 96 - H ARG 423 far 0 43 0 - 8.6-15.8 QG1 VAL 88 - H LEU 118 far 0 100 0 - 8.7-12.3 QD1 LEU 93 - H ARG 423 far 0 28 0 - 9.4-21.1 QD1 LEU 93 - H ARG 123 far 0 28 0 - 9.7-13.7 QD2 LEU 118 - H ARG 423 far 0 46 0 - 9.9-19.8 Violated in 2 structures by 0.01 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 4 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 119 far 0 81 0 - 8.3-10.5 HB3 PHE 92 + H VAL 119 far 0 57 0 - 8.8-11.1 HB3 PHE 92 + H VAL 419 far 0 57 0 - 9.1-16.7 HB2 PHE 92 + H VAL 419 far 0 81 0 - 9.8-18.0 Violated in 20 structures by 3.18 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 5 97 5 - 4.1-12.2 QB TYR 52 + H VAL 119 far 0 97 0 - 7.8-11.0 Violated in 20 structures by 4.45 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 7 assignments used, quality = 0.00: HG3 GLN 59 + H VAL 119 far 5 100 5 - 4.4-12.4 QG GLN 107 + H VAL 119 far 0 92 0 - 4.9-7.5 HG3 GLN 59 + H VAL 419 far 0 100 0 - 6.0-14.2 HG2 GLU 113 + H VAL 119 far 0 96 0 - 7.6-11.5 HG2 GLU 113 + H VAL 419 far 0 96 0 - 8.9-17.4 HG3 GLN 64 + H VAL 419 far 0 60 0 - 9.2-19.1 QG GLN 107 + H VAL 419 far 0 92 0 - 9.9-21.3 Violated in 20 structures by 1.42 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.59 A increased from 3.19 A): 1 out of 12 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...(10) HG2 PRO 58 - H VAL 119 far 2 99 3 - 3.8-8.2 HG2 PRO 97 - H VAL 419 far 1 57 3 - 3.1-16.2 HB VAL 119 - H VAL 419 far 0 90 0 - 4.3-16.8 HG2 PRO 58 - H VAL 419 far 0 99 0 - 4.8-12.4 HG3 GLU 114 - H VAL 119 far 0 90 0 - 5.7-8.9 QG GLU 54 - H VAL 119 far 0 97 0 - 6.9-12.1 HG2 PRO 97 - H VAL 119 far 0 57 0 - 7.4-11.7 HG3 GLU 113 - H VAL 119 far 0 57 0 - 7.7-11.6 QG GLU 54 - H VAL 419 far 0 97 0 - 7.9-16.5 HG3 GLU 113 - H VAL 419 far 0 57 0 - 8.2-18.0 HB2 GLN 64 - H VAL 419 far 0 60 0 - 9.2-20.2 Violated in 4 structures by 0.01 A. Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 4.03 A increased from 3.39 A): 1 out of 6 assignments used, quality = 0.68: HB2 LEU 118 + H VAL 119 OK 68 71 98 98 1.6-4.1 4.6=68, 1.8/1311=67, 4.0/531=59, 6.6/1312=22...(9) QG GLU 53 - H VAL 419 far 5 99 5 - 3.7-16.3 HB2 GLU 60 - H VAL 419 far 0 83 0 - 5.1-11.6 HB2 LEU 118 - H VAL 419 far 0 71 0 - 8.0-21.5 HB3 GLN 64 - H VAL 419 far 0 100 0 - 9.2-20.3 HB2 GLU 60 - H VAL 119 far 0 83 0 - 9.3-15.0 Violated in 1 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 4.37 A increased from 3.50 A): 1 out of 2 assignments used, quality = 0.73: HB3 LEU 118 + H VAL 119 OK 73 73 100 100 2.5-4.4 4.6=87, 1.8/1310=86, 4.0/531=68, 6.6/1312=28...(8) HB3 LEU 118 - H VAL 419 far 0 73 0 - 8.1-22.1 Violated in 1 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 1.4-2.7 3969=98, 2.1/1309=48, 2.1/3979=47, 3958/3.0=46...(14) QG1 VAL 119 - H VAL 419 far 0 99 0 - 5.1-14.3 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 poor 20 99 20 - 2.5-4.6 QD2 LEU 118 + H VAL 119 far 0 97 0 - 3.6-4.5 QD1 LEU 93 + H VAL 419 far 0 97 0 - 3.8-18.8 HB3 LEU 96 + H VAL 419 far 0 100 0 - 4.0-14.8 QG2 ILE 100 + H VAL 119 far 0 71 0 - 4.3-8.1 QG2 ILE 100 + H VAL 419 far 0 71 0 - 4.4-14.2 HB3 LEU 96 + H VAL 119 far 0 100 0 - 4.6-8.8 QD1 LEU 93 + H VAL 119 far 0 97 0 - 5.8-9.5 QD2 LEU 118 + H VAL 419 far 0 97 0 - 6.7-17.9 QD1 LEU 118 + H VAL 419 far 0 99 0 - 7.5-17.4 QG1 VAL 88 + H VAL 119 far 0 87 0 - 9.6-12.2 Violated in 15 structures by 0.21 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 5.50 A increased from 4.75 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 96 + H VAL 119 OK 84 93 90 100 3.1-5.6 1754/3979=90, 3319/1312=90, 2.1/1315=79, 3947/3.0=70...(7) QD1 LEU 96 - H VAL 419 far 9 93 10 - 2.4-13.7 Violated in 6 structures by 0.20 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 = 0.91: QD2 LEU 96 + H VAL 119 OK 91 99 93 100 2.2-6.5 3351=98, 3949/1312=95, 1753/3979=89, 2.1/1314=79...(9) QD2 LEU 96 - H VAL 419 far 5 99 5 - 2.0-11.7 Violated in 8 structures by 0.10 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 2 assignments used, quality = 0.00: QB TYR 52 + H GLY 421 far 0 73 0 - 7.1-13.9 QB TYR 52 + H GLY 121 far 0 73 0 - 9.0-12.5 Violated in 20 structures by 6.62 A. Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 0 out of 9 assignments used, quality = 0.00: HB VAL 119 + H GLY 121 far 7 100 8 - 4.5-6.4 HB VAL 119 + H GLY 421 far 0 100 0 - 5.0-18.2 HG2 PRO 97 + H GLY 421 far 0 90 0 - 5.1-15.9 QG GLU 54 + H GLY 421 far 0 100 0 - 5.3-17.0 HG2 PRO 58 + H GLY 121 far 0 99 0 - 6.1-8.4 HG2 PRO 58 + H GLY 421 far 0 99 0 - 6.2-13.8 QG GLU 54 + H GLY 121 far 0 100 0 - 6.6-10.8 HG3 GLU 114 + H GLY 121 far 0 100 0 - 8.4-11.2 HG2 PRO 97 + H GLY 121 far 0 90 0 - 9.2-12.4 Violated in 18 structures by 0.90 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.83 A increased from 4.29 A): 1 out of 12 assignments used, quality = 0.97: HG LEU 122 + H GLY 121 OK 97 100 98 100 3.5-5.0 1324/592=91, 4003/2.5=69, 3.0/1319=56, 4004/619=51...(10) HB3 GLN 101 - H GLY 421 far 11 90 13 - 3.6-19.0 HG LEU 122 - H GLY 421 far 3 100 3 - 4.2-21.2 HG LEU 118 - H GLY 121 far 0 100 0 - 5.4-6.7 HB3 ARG 103 - H GLY 421 far 0 87 0 - 5.6-23.5 HB3 GLU 125 - H GLY 421 far 0 100 0 - 5.6-23.4 HB3 ARG 103 - H GLY 121 far 0 87 0 - 6.3-10.5 HB3 GLU 125 - H GLY 121 far 0 100 0 - 6.7-12.2 HB3 GLU 113 - H GLY 121 far 0 90 0 - 9.1-12.3 HG LEU 118 - H GLY 421 far 0 100 0 - 9.3-21.2 HB2 LEU 93 - H GLY 421 far 0 100 0 - 9.4-21.8 HB3 GLN 101 - H GLY 121 far 0 90 0 - 9.6-14.6 Violated in 1 structures by 0.01 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 5.41 A increased from 4.33 A): 1 out of 6 assignments used, quality = 0.86: HB2 LEU 122 + H GLY 121 OK 86 89 98 100 4.2-5.4 1326/592=98, 3.0/1318=79, 1885=71, ~4003=50...(10) HG LEU 96 - H GLY 421 far 0 98 0 - 5.8-16.1 HB2 LEU 122 - H GLY 421 far 0 89 0 - 6.5-23.1 HG LEU 96 - H GLY 121 far 0 98 0 - 7.2-10.9 QB ALA 61 - H GLY 421 far 0 63 0 - 8.3-14.2 QB ALA 61 - H GLY 121 far 0 63 0 - 9.3-12.7 Violated in 6 structures by 0.04 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 = 0.97: QB ALA 117 + H GLY 121 OK 97 100 98 100 3.9-5.2 4.5/619=72, 1487/1493=72, 1490/1495=71, 7.4/621=32...(9) QB ALA 117 - H GLY 421 far 2 100 3 - 5.2-17.2 HB2 LEU 96 - H GLY 421 far 0 65 0 - 6.7-15.7 HB2 LEU 96 - H GLY 121 far 0 65 0 - 8.4-12.4 Violated in 5 structures by 0.05 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.50 A increased from 5.07 A): 1 out of 2 assignments used, quality = 0.79: QG1 VAL 119 + H GLY 121 OK 79 83 95 100 3.7-5.7 4.1/597=87, 3.2/621=74, 6.3=66, 6.0/619=55...(12) QG1 VAL 119 - H GLY 421 far 0 83 0 - 6.2-15.2 Violated in 4 structures by 0.05 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 5.22 A increased from 4.18 A): 4 out of 14 assignments used, quality = 0.93: QD1 LEU 122 + H GLY 121 OK 68 78 88 100 4.3-5.4 2.1/1318=85, 4.8/592=73, 3.1/1319=64, ~4003=55...(10) QD2 LEU 122 + H GLY 121 OK 47 76 63 100 4.2-5.9 2.1/1318=85, 4.8/592=73, 3.1/1319=64, ~4003=55...(11) QD2 LEU 118 + H GLY 121 OK 44 73 60 99 4.4-6.6 3.9/619=79, 5.8/1320=41, 6.4/621=37, 6.2/1321=37...(10) QQG VAL 104 + H GLY 121 OK 22 85 33 79 4.9-6.7 3585/617=47, 3578/1857=37, 3593/3909=25, 3946/621=12 QG2 ILE 100 - H GLY 121 poor 19 98 23 84 4.6-8.3 1675/592=68, 4039/8.3=25, 1676=23, 3946/621=9 QD1 ILE 100 - H GLY 121 poor 13 97 23 60 4.7-8.5 2730/621=47, 3.0/1676=17, 2726/7.9=7 QQG VAL 104 - H GLY 421 far 4 85 5 - 4.0-15.5 QG2 ILE 100 - H GLY 421 far 2 98 3 - 1.7-14.0 QD1 ILE 100 - H GLY 421 far 2 97 3 - 2.1-12.4 QD1 LEU 122 - H GLY 421 far 2 78 3 - 3.7-18.5 QD2 LEU 122 - H GLY 421 far 2 76 3 - 2.9-18.1 HB3 LEU 96 - H GLY 421 far 0 60 0 - 6.9-14.6 HB3 LEU 96 - H GLY 121 far 0 60 0 - 7.4-12.0 QD2 LEU 118 - H GLY 421 far 0 73 0 - 9.2-19.5 Violated in 0 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.50 A increased from 4.85 A): 1 out of 2 assignments used, quality = 0.76: HB3 ASP 120 + H LEU 122 OK 76 95 80 100 4.6-5.9 4.3/592=86, 3.0/614=83, 1494/594=77, 1488/3978=54...(7) HB3 ASP 120 - H LEU 422 far 2 95 3 - 4.4-17.8 Violated in 9 structures by 0.12 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 9 assignments used, quality = 0.97: HG LEU 122 + H LEU 122 OK 97 99 100 98 1.8-2.7 3.0/1326=45, 3988=42, 2.1/3995=37, 3.0/1327=32...(13) HB3 ARG 103 - H LEU 122 far 0 97 0 - 4.1-8.7 HB3 GLU 125 - H LEU 122 far 0 99 0 - 4.8-10.0 HB3 GLN 101 - H LEU 422 far 0 76 0 - 5.7-20.6 HB3 GLU 125 - H LEU 422 far 0 99 0 - 5.9-22.8 HG LEU 118 - H LEU 122 far 0 99 0 - 5.9-7.5 HB3 ARG 103 - H LEU 422 far 0 97 0 - 7.1-24.4 HG LEU 122 - H LEU 422 far 0 99 0 - 7.2-21.7 HB3 GLN 101 - H LEU 122 far 0 76 0 - 9.1-13.0 Violated in 0 structures by 0.00 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 5 assignments used, quality = 0.83: HB2 LEU 122 + H LEU 122 OK 83 89 98 96 2.2-2.9 3.0/1324=46, 3986=44, 1.8/1327=42, 4014/3995=35...(11) HG LEU 96 - H LEU 422 far 0 98 0 - 6.2-17.9 HG LEU 96 - H LEU 122 far 0 98 0 - 7.2-10.7 QB ALA 61 - H LEU 422 far 0 63 0 - 9.0-15.1 HB2 LEU 122 - H LEU 422 far 0 89 0 - 9.5-24.2 Violated in 6 structures by 0.05 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 3.5-3.7 1.8/1326=94, 4.0=85, 3.0/1324=74, 4013/3995=55...(15) HG12 ILE 100 - H LEU 422 far 2 100 3 - 4.1-18.0 HG12 ILE 100 - H LEU 122 far 0 100 0 - 5.5-10.0 HB3 LEU 122 - H LEU 422 far 0 98 0 - 8.9-23.6 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.50 A increased from 4.72 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.8-5.5 3958/616=88, 2.1/3978=87, 807/594=74, 6.3/592=55...(7) QG1 VAL 119 - H LEU 422 far 0 100 0 - 8.3-16.2 Violated in 9 structures by 0.08 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.69 A increased from 3.10 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 96 99 98 100 2.9-3.7 3995=87, 2.1/1324=86, 4014/1326=76, 2.1/3991=58...(16) QD2 LEU 122 + H LEU 122 OK 88 98 90 100 2.7-4.0 2.1/1324=86, 564/2.9=71, 3991=70, 3.1/1326=68...(16) QG2 ILE 100 - H LEU 122 far 6 76 8 - 3.8-6.9 QD1 ILE 100 - H LEU 422 far 2 100 3 - 1.7-13.2 QG2 ILE 100 - H LEU 422 far 2 76 3 - 1.5-14.7 QQG VAL 104 - H LEU 122 far 0 100 0 - 4.2-6.8 QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.8-7.9 QD2 LEU 122 - H LEU 422 far 0 98 0 - 5.1-18.6 QQG VAL 104 - H LEU 422 far 0 100 0 - 5.9-16.4 QD1 LEU 122 - H LEU 422 far 0 99 0 - 6.2-19.2 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 - 8.2-20.0 Violated in 20 structures by 16.66 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 99 2.0-4.2 4.4=87, 2.5/1334=83, 6.2/605=29, 6.9/589=21 QG GLU 99 - H GLU 125 far 0 78 0 - 5.3-9.9 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.8-7.4 QG GLU 99 - H GLU 425 far 0 78 0 - 8.4-17.2 QB GLN 107 - H GLU 125 far 0 89 0 - 9.0-15.5 Violated in 4 structures by 0.01 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 1 out of 7 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.7-4.0 3.9=100 QG PRO 126 - H GLU 125 far 0 100 0 - 4.3-6.1 QB GLU 99 - H GLU 125 far 0 87 0 - 4.4-9.1 QB GLU 99 - H GLU 425 far 0 87 0 - 7.2-18.2 HB3 PRO 97 - H GLU 425 far 0 60 0 - 8.3-19.9 HB3 PRO 97 - H GLU 125 far 0 60 0 - 9.3-15.1 HB2 GLN 101 - H GLU 125 far 0 99 0 - 9.9-15.0 Violated in 1 structures by 0.01 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 4 assignments used, quality = 0.87: HB3 GLU 125 + H GLU 125 OK 87 99 100 89 2.2-3.2 3.9=64, 2.5/1332=43, 1337/589=28, 5.6/605=21 HB3 ARG 103 - H GLU 125 far 0 97 0 - 3.7-13.1 HG LEU 122 - H GLU 125 far 0 99 0 - 4.8-9.7 HB3 GLN 101 - H GLU 125 far 0 76 0 - 9.9-15.4 Violated in 2 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 1.9-4.6 4.3=100 QG ARG 124 - H GLU 425 far 0 100 0 - 7.2-23.1 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 8 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 2.1-4.5 4.3=100 HG2 ARG 123 - H GLU 125 far 7 100 8 - 2.9-8.7 HG2 ARG 103 - H GLU 125 far 2 98 3 - 4.1-11.7 HB2 LEU 122 - H GLU 125 far 2 73 3 - 3.6-9.2 HB ILE 100 - H GLU 125 far 0 98 0 - 5.4-10.7 HG2 ARG 123 - H GLU 425 far 0 100 0 - 9.1-20.8 HB3 ARG 124 - H GLU 425 far 0 71 0 - 9.3-24.8 HB2 LEU 122 - H GLU 425 far 0 73 0 - 9.6-24.4 Violated in 2 structures by 0.01 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.49 A increased from 3.78 A): 1 out of 8 assignments used, quality = 0.84: HB3 GLU 125 + H ARG 124 OK 84 99 100 85 3.2-4.4 1334/589=65, 6.6=31, 6.6/1338=30, 9.0/608=8...(6) HG LEU 122 - H ARG 124 far 7 99 8 - 4.4-6.0 HB3 ARG 103 - H ARG 124 far 5 97 5 - 4.5-10.6 HB3 GLU 125 - H ARG 424 far 0 99 0 - 7.0-23.3 HB3 GLN 101 - H ARG 424 far 0 76 0 - 8.9-21.8 HB3 GLN 101 - H ARG 124 far 0 76 0 - 9.3-14.3 HG LEU 122 - H ARG 424 far 0 99 0 - 9.3-20.9 HG LEU 118 - H ARG 124 far 0 99 0 - 9.9-12.9 Violated in 2 structures by 0.01 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.77 A increased from 3.55 A): 1 out of 8 assignments used, quality = 0.93: HB3 ARG 124 + H ARG 124 OK 93 96 100 97 2.6-3.7 4.0=82, 4.3/589=37, ~573=30, ~1247=22...(9) HG2 ARG 123 - H ARG 124 far 17 97 18 - 3.0-5.4 HG2 ARG 103 - H ARG 124 far 0 78 0 - 4.4-10.4 HB ILE 100 - H ARG 124 far 0 100 0 - 4.5-7.5 HG2 ARG 123 - H ARG 424 far 0 97 0 - 5.9-18.0 HB3 GLU 53 - H ARG 424 far 0 83 0 - 7.4-17.1 HB3 ARG 124 - H ARG 424 far 0 96 0 - 8.4-23.2 HB ILE 100 - H ARG 424 far 0 100 0 - 8.6-19.2 Violated in 0 structures by 0.00 A. Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 4.44 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 2.0-4.2 4.2=100 QG ARG 124 - H ARG 424 far 0 81 0 - 5.9-21.3 Violated in 0 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 2 out of 10 assignments used, quality = 0.99: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 2.2-4.9 3079=95, 3992/4.6=55, 934/3.6=49, 564/6.9=39...(9) QG2 ILE 100 + H ARG 124 OK 63 76 88 94 2.9-5.9 4039/4.0=78, 4021/3.6=29, 1675/7.1=23, 1676=22...(7) QD1 LEU 122 - H ARG 124 far 17 99 18 - 4.4-6.5 QD1 ILE 100 - H ARG 424 far 2 100 3 - 4.8-13.9 QD1 ILE 100 - H ARG 124 far 2 100 3 - 5.4-8.0 QG2 ILE 100 - H ARG 424 far 0 76 0 - 5.7-14.9 QQG VAL 104 - H ARG 124 far 0 100 0 - 6.4-9.8 QD2 LEU 122 - H ARG 424 far 0 98 0 - 7.2-17.9 QQG VAL 104 - H ARG 424 far 0 100 0 - 8.9-17.2 QD1 LEU 122 - H ARG 424 far 0 99 0 - 8.9-18.7 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 = 0.76: QD2 LEU 73 + H TRP 72 OK 76 95 80 100 3.8-5.3 1789/315=78, 5.0/291=62, 2.1/283=54, 7.2=45...(15) QD2 LEU 73 - H TRP 372 poor 12 95 25 51 4.6-7.3 1930/7.2=19, 1790/291=13, 2.1/283=10, 211/5.7=9...(8) Violated in 11 structures by 0.23 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 5 assignments used, quality = 0.83: QD2 LEU 93 + HE21 GLN 105 OK 83 90 93 100 2.0-5.2 2.1/1224=74, 1231/1.7=74, ~1230=64, ~3273=52...(8) QD2 LEU 93 - HE21 GLN 405 far 0 90 0 - 5.8-22.6 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 7.1-12.7 QD1 LEU 89 - HE21 GLN 405 far 0 100 0 - 8.7-22.0 QD1 LEU 45 - HE21 GLN 105 far 0 99 0 - 9.2-16.3 Violated in 1 structures by 0.01 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.57 A increased from 4.30 A): 2 out of 14 assignments used, quality = 0.94: HB2 LEU 45 + H ARG 44 OK 81 83 100 98 4.1-4.6 685/124=69, 665/127=46, 6.9/710=28, 1583/6.8=26...(13) HB3 GLU 53 + H GLU 54 OK 70 70 100 100 3.2-4.4 4.6=96, 3.0/721=81, 2095/4.6=37, 7.3/2192=24...(10) HB3 GLU 41 - H ARG 44 far 6 83 8 - 4.4-5.7 HB3 GLU 53 - H GLU 354 far 5 70 8 - 3.2-18.3 QB ARG 48 - H ARG 44 far 0 99 0 - 5.2-7.9 HG3 ARG 123 - H GLU 354 far 0 55 0 - 5.4-13.8 HB2 LEU 86 - H ARG 44 far 0 97 0 - 6.5-11.6 HG3 ARG 123 - H GLU 54 far 0 55 0 - 6.6-10.9 QB LEU 84 - H ARG 344 far 0 83 0 - 8.3-14.2 HB3 ARG 124 - H GLU 354 far 0 55 0 - 8.4-20.0 HB3 ARG 124 - H GLU 54 far 0 55 0 - 8.9-17.3 HB2 LEU 62 - H GLU 54 far 0 55 0 - 9.6-15.7 QE MET 83 - H ARG 44 far 0 100 0 - 9.6-11.2 QB LEU 84 - H ARG 44 far 0 83 0 - 9.7-13.2 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 1.4-3.3 2192=100, 101/3.0=73, 6.2/721=25, 2191/7.3=15...(7) HG3 GLU 67 - H ARG 344 far 2 97 3 - 4.2-18.2 HG2 PRO 58 - H GLU 54 far 0 81 0 - 4.3-10.3 QG GLU 54 - H GLU 354 far 0 82 0 - 4.5-13.7 HB VAL 119 - H GLU 354 far 0 81 0 - 4.6-16.4 HG2 PRO 58 - H GLU 354 far 0 81 0 - 4.6-14.7 HG2 PRO 97 - H GLU 54 far 0 63 0 - 4.6-7.8 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.2-7.0 HB VAL 119 - H GLU 54 far 0 81 0 - 6.3-12.1 HG2 PRO 97 - H GLU 354 far 0 63 0 - 6.8-15.5 HB2 PRO 38 - H ARG 44 far 0 100 0 - 7.4-10.4 HG3 GLU 76 - H ARG 44 far 0 85 0 - 8.0-19.3 HG3 GLU 67 - H ARG 44 far 0 97 0 - 8.7-11.7 HB2 GLN 64 - H ARG 344 far 0 87 0 - 9.4-19.6 HB2 GLN 64 - H ARG 44 far 0 87 0 - 9.5-15.2 Violated in 4 structures by 0.04 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.97 A increased from 4.68 A): 1 out of 6 assignments used, quality = 0.67: QE PHE 47 + HE ARG 48 OK 67 71 95 99 2.5-5.3 2.2/1346=79, 1982/2.5=64, 1988/2.9=58, ~1981=45...(7) H GLU 67 - HE ARG 348 poor 20 99 20 - 1.3-15.4 HZ2 TRP 72 - HE ARG 48 far 2 60 3 - 5.3-10.6 QE PHE 47 - HE ARG 348 far 0 71 0 - 6.3-17.1 HH2 TRP 72 - HE ARG 48 far 0 100 0 - 6.7-12.3 HH2 TRP 72 - HE ARG 348 far 0 100 0 - 9.7-18.0 Violated in 2 structures by 0.03 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 1 out of 4 assignments used, quality = 0.37: HZ PHE 47 + HE ARG 48 OK 37 83 50 90 3.8-7.5 2.2/1345=72, ~1982=43, ~1988=38 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 5.7-12.0 H LEU 86 - HE ARG 48 far 0 97 0 - 7.2-16.2 HZ PHE 47 - HE ARG 348 far 0 83 0 - 8.1-19.5 Violated in 13 structures by 0.41 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 - 7.0-23.5 Violated in 0 structures by 0.00 A. Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 2.9=100 HG LEU 45 - HE ARG 48 far 17 95 18 - 3.0-9.9 QG ARG 46 - HE ARG 48 far 0 85 0 - 5.1-10.9 QB ALA 43 - HE ARG 48 far 0 85 0 - 6.2-9.8 QB ALA 95 - HE ARG 348 far 0 90 0 - 6.5-16.4 QG ARG 46 - HE ARG 348 far 0 85 0 - 6.8-24.4 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.8-10.5 QB ALA 43 - HE ARG 348 far 0 85 0 - 6.9-20.1 QG ARG 48 - HE ARG 348 far 0 97 0 - 8.4-22.5 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 10 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.7-4.2 4.2=100 HB2 LEU 45 - HE ARG 48 far 14 78 18 - 3.7-9.3 HB2 LEU 86 - HE ARG 48 far 2 95 3 - 3.9-14.6 HG LEU 86 - HE ARG 48 far 0 63 0 - 5.4-17.0 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 5.8-11.1 QB ARG 48 - HE ARG 348 far 0 100 0 - 7.7-22.1 HG3 PRO 109 - HE ARG 48 far 0 60 0 - 8.8-17.1 HB2 LEU 62 - HE ARG 48 far 0 71 0 - 9.6-14.1 HB2 LEU 62 - HE ARG 348 far 0 71 0 - 9.7-16.7 QB LEU 84 - HE ARG 48 far 0 78 0 - 9.7-14.2 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 4 assignments used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.2-5.0 1185/2.5=93, 5.8=76, ~747=52, ~744=50...(7) HD3 PRO 112 - HE ARG 48 far 0 65 0 - 6.9-15.9 HA ARG 48 - HE ARG 348 far 0 100 0 - 7.4-22.9 HA2 GLY 110 - HE ARG 48 far 0 93 0 - 9.7-19.6 Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 6.4-8.9 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 5.2-8.8 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 2 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 4.2-9.9 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 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 57 65 100 86 2.1-3.4 3.9/51=63, 2633/1631=40, ~230=14, 695/740=12...(6) HA ARG 44 - HA PRO 40 far 0 100 0 - 6.9-8.7 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 4 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 13 89 15 - 3.9-16.4 HG3 GLU 67 - HA PRO 340 far 0 95 0 - 7.3-19.8 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.4-8.9 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 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 7 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 7 89 8 - 1.8-13.8 HG3 GLU 67 - QB PRO 340 far 0 95 0 - 5.9-16.1 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 7.8-9.1 HG3 GLU 76 - QB PRO 340 far 0 89 0 - 8.6-11.1 HB2 LEU 89 - QB PRO 40 far 0 100 0 - 9.5-15.0 HG3 GLU 85 - QB PRO 40 far 0 99 0 - 9.7-11.9 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 3 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 HA GLU 81 - QB PRO 340 far 0 96 0 - 9.9-17.5 HA GLU 81 - QB PRO 40 far 0 96 0 - 9.9-15.3 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 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 5.0-8.2 QG PRO 38 - HA GLU 41 far 0 99 0 - 5.0-8.8 HG LEU 68 - HA GLU 341 far 0 96 0 - 7.0-21.9 HG LEU 68 - HA GLU 41 far 0 96 0 - 8.3-12.5 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.2-2.5 3.0=100 HG LEU 86 - HA GLU 41 far 0 97 0 - 5.7-9.5 QB ARG 48 - HA GLU 41 far 0 95 0 - 6.0-8.9 HG LEU 87 - HA GLU 41 far 0 95 0 - 7.0-12.9 QE MET 83 - HA GLU 41 far 0 78 0 - 8.1-10.2 HG LEU 84 - HA GLU 341 far 0 76 0 - 9.8-16.8 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 3 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 3.6-4.2 4.0=100 HB2 LEU 87 - HA GLU 41 far 0 97 0 - 6.0-12.6 HB VAL 88 - HA GLU 41 far 0 99 0 - 9.9-13.5 Violated in 2 structures by 0.00 A. Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.3-2.6 3.0=100 HA LEU 87 - HB2 GLU 41 far 0 60 0 - 6.3-11.9 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 5 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 6.1-8.7 HG LEU 86 - HB2 GLU 41 far 0 97 0 - 6.4-11.4 QE MET 83 - HB2 GLU 41 far 0 78 0 - 9.2-12.1 HG LEU 87 - HB2 GLU 41 far 0 95 0 - 9.3-15.2 Violated in 0 structures by 0.00 A. Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.76 A increased from 2.59 A): 1 out of 2 assignments used, quality = 0.83: * HG2 GLU 41 + HB2 GLU 41 OK 83 100 100 83 2.2-2.7 3.0=77, 734/736=27 HB2 LEU 87 - HB2 GLU 41 far 0 97 0 - 8.1-14.7 Violated in 7 structures by 0.00 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-2.5 3.0=100 HB2 SER 79 - HB3 ARG 74 far 4 70 5 - 3.9-11.1 HA SER 79 - HB3 ARG 74 far 0 70 0 - 4.8-10.0 HA LEU 87 - HB3 GLU 41 far 0 60 0 - 5.3-11.6 HA LEU 87 - HB3 ARG 74 far 0 51 0 - 9.0-12.5 HA SER 79 - HB3 ARG 374 far 0 70 0 - 9.2-13.2 HB2 SER 79 - HB3 ARG 374 far 0 70 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 4.1-8.9 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 4.7-9.3 HG LEU 68 - HB3 GLU 341 far 0 96 0 - 7.4-23.1 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 5 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HB3 ARG 74 far 0 87 0 - 6.6-12.4 HB2 LEU 87 - HB3 GLU 41 far 0 97 0 - 7.5-14.3 HB VAL 88 - HB3 ARG 74 far 0 91 0 - 9.7-17.2 HB2 LEU 87 - HB3 ARG 374 far 0 87 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 31 from c13no.peaks (4.06, 4.06, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 42 + HA ALA 42 OK 100 100 - 100 HA ALA 43 + HA ALA 43 OK 89 89 - 100 Peak 32 from c13no.peaks (1.44, 4.06, 55.20 ppm; 2.76 A): 1 out of 3 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 42 - HA ALA 43 far 0 96 0 - 3.7-3.9 Violated in 0 structures by 0.00 A. Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 7 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 - 3.4-4.9 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.7-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 6.8-9.4 HA GLU 114 - QB ALA 402 far 0 35 0 - 7.4-20.2 HA LEU 96 - QB ALA 102 far 0 64 0 - 7.9-9.1 HA GLU 90 - QB ALA 42 far 0 78 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 1 out of 13 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 45 - HA ALA 42 far 0 94 0 - 3.5-5.8 HG LEU 45 - HA ALA 43 far 0 99 0 - 3.7-8.3 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 42 far 0 92 0 - 6.7-9.5 QG ARG 48 - HA ALA 43 far 0 98 0 - 6.9-10.1 QG ARG 66 - HA ALA 343 far 0 87 0 - 7.0-14.6 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.7-10.8 QG ARG 66 - HA ALA 342 far 0 79 0 - 9.0-16.9 QG ARG 66 - HA ALA 43 far 0 87 0 - 9.1-12.3 QG ARG 48 - HA ALA 343 far 0 98 0 - 9.2-24.2 HG2 LYS 80 - HA ALA 343 far 0 95 0 - 9.9-23.7 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 8 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 far 10 83 13 - 2.2-5.3 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 HA2 GLY 39 - QB ALA 43 far 0 92 0 - 6.3-7.6 HA LEU 68 - QB ALA 343 far 0 83 0 - 8.0-16.1 HA GLU 90 - QB ALA 43 far 0 97 0 - 8.8-11.9 HA GLU 85 - QB ALA 43 far 0 68 0 - 9.1-12.1 HA GLU 85 - QB ALA 343 far 0 68 0 - 9.4-14.3 Violated in 0 structures by 0.00 A. Peak 38 from c13no.peaks (1.61, 1.61, 18.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 43 + QB ALA 43 OK 100 100 - 100 Peak 39 from c13no.peaks (2.73, 2.73, 60.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 44 + HA ARG 44 OK 100 100 - 100 Peak 40 from c13no.peaks (1.76, 1.76, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 Peak 41 from c13no.peaks (1.39, 1.76, 42.19 ppm; 2.87 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 + HB2 LEU 62 OK 96 100 100 97 2.3-3.0 3.0=90, 884/883=33, ~779=14, 145/3.0=14...(10) HG LEU 62 - HB2 LEU 362 far 5 100 5 - 2.4-8.0 QB ALA 115 - HB2 LEU 62 far 0 91 0 - 4.3-8.4 HB3 LEU 93 - HB2 LEU 362 far 0 80 0 - 5.9-14.6 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 6.6-12.2 QB ALA 115 - HB2 LEU 362 far 0 91 0 - 7.1-9.7 HB3 LEU 93 - HB2 LEU 45 far 0 81 0 - 9.3-15.5 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 10 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.3-2.7 3.0=100 QB ALA 95 - HB2 LEU 62 far 12 100 13 - 1.6-6.7 QB ALA 95 - HB2 LEU 362 far 5 100 5 - 1.7-6.7 QG ARG 48 - HB2 LEU 45 far 2 100 3 - 3.5-6.9 QG ARG 66 - HB2 LEU 362 far 0 73 0 - 3.9-11.5 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 3.9-9.7 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.2-6.3 QG ARG 66 - HB2 LEU 345 far 0 73 0 - 7.0-15.8 QG ARG 48 - HB2 LEU 62 far 0 100 0 - 9.0-13.7 QG ARG 48 - HB2 LEU 362 far 0 100 0 - 9.4-14.5 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 3 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB3 LEU 45 far 2 65 3 - 3.1-5.7 HB2 LEU 86 - HB3 LEU 45 far 0 98 0 - 9.8-15.1 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 4 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.4-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 5 100 5 - 2.3-6.7 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.1-7.4 QG ARG 66 - HB3 LEU 345 far 0 73 0 - 7.2-16.3 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 15 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 LEU 93 - HA GLN 359 far 0 56 0 - 3.9-12.1 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 4.3-7.7 HB3 GLU 113 - HA GLN 59 far 0 56 0 - 4.8-9.9 HB3 PRO 112 - HA GLN 359 far 0 47 0 - 5.7-8.8 HB2 LEU 65 - HA GLN 359 far 0 39 0 - 5.9-10.5 HB2 LEU 65 - HA ARG 46 far 0 78 0 - 6.9-11.3 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 6.9-11.5 HB2 LEU 93 - HA GLN 59 far 0 56 0 - 7.3-12.8 HB3 GLN 101 - HA GLN 359 far 0 33 0 - 7.4-13.4 HG LEU 118 - HA GLN 59 far 0 53 0 - 7.4-11.2 HB3 GLU 113 - HA GLN 359 far 0 56 0 - 7.6-13.5 HB3 GLU 113 - HA ARG 346 far 0 99 0 - 8.4-22.8 HB3 GLN 101 - HA GLN 59 far 0 33 0 - 9.8-14.9 HG LEU 118 - HA GLN 359 far 0 53 0 - 9.8-13.4 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 4 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-2.4 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 3.9-6.8 QG ARG 48 - HA ARG 346 far 0 60 0 - 7.9-25.3 QG ARG 48 - HA GLN 359 far 0 28 0 - 9.6-13.7 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 2.0-3.5 1170=100, 661/2.9=69, ~664=47, ~1961=40...(6) HB2 PHE 50 - HA GLN 359 far 0 57 0 - 5.3-11.6 HD3 PRO 97 - HA GLN 359 far 0 44 0 - 5.5-10.7 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 5.7-6.6 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 5.7-9.2 HB2 PHE 47 - HA GLN 359 far 0 43 0 - 6.9-14.9 HB2 PHE 50 - HA GLN 59 far 0 57 0 - 7.4-12.5 HD3 PRO 97 - HA GLN 59 far 0 44 0 - 8.2-12.2 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 10 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 100 100 2.3-2.5 2.5=100 HA ILE 100 - HB3 ARG 103 far 1 29 5 - 3.4-5.6 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 4.7-6.4 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 5.0-13.9 QA GLY 121 - HB3 ARG 403 far 0 61 0 - 5.0-22.3 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 6.2-10.4 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.1-8.3 HA GLN 91 - QB ARG 46 far 0 97 0 - 7.1-10.2 HA GLN 71 - QB ARG 46 far 0 100 0 - 7.9-11.3 HB3 SER 111 - QB ARG 346 far 0 95 0 - 9.2-22.1 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 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 46 far 0 60 0 - 5.1-7.4 QG ARG 48 - QB ARG 346 far 0 60 0 - 5.9-21.3 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 8 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.3 2.2=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 1.9-2.9 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.0-5.3 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.7-8.7 HD2 ARG 70 - QB ARG 46 far 0 68 0 - 7.8-13.5 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 9.0-11.3 HB2 PHE 47 - QB ARG 346 far 0 85 0 - 9.5-20.6 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 9.7-14.6 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 5 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.2-2.6 3.0=100 HB2 PHE 50 + HA PHE 47 OK 65 93 80 87 2.7-6.6 2014/2379=58, 2013/2486=55, 2026/6.8=32 QD ARG 46 - HA PHE 47 far 0 85 0 - 5.7-6.5 HB2 PHE 47 - HA PHE 347 far 0 100 0 - 8.0-20.1 HB2 PHE 50 - HA PHE 347 far 0 93 0 - 8.9-20.8 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 2.4-2.9 3.0=100 HD3 ARG 66 - HA PHE 347 far 2 100 3 - 4.6-15.7 HD3 ARG 66 - HA PHE 47 far 0 100 0 - 7.2-12.5 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 8.7-12.2 HB3 PHE 47 - HA PHE 347 far 0 100 0 - 9.4-21.0 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 2.2-2.6 3.0=100 HA PHE 47 - HB2 PHE 347 far 0 100 0 - 8.0-20.1 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 5 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 66 - HB2 PHE 347 far 10 100 10 - 2.2-13.6 HD3 ARG 66 - HB2 PHE 47 far 0 100 0 - 5.4-10.5 HB3 PHE 47 - HB2 PHE 347 far 0 100 0 - 6.9-18.9 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 7.9-11.1 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 5 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.4-2.9 3.0=100 HA3 GLY 57 - HB3 PHE 92 far 0 65 0 - 7.5-14.2 HA3 GLY 57 - HB3 PHE 392 far 0 65 0 - 8.0-12.9 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 8.7-12.2 HA PHE 47 - HB3 PHE 347 far 0 100 0 - 9.4-21.0 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 8 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 50 - HB3 PHE 47 far 2 93 3 - 4.5-9.0 QD ARG 46 - HB3 PHE 47 far 0 85 0 - 5.1-6.5 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 6.3-10.3 HB2 PHE 47 - HB3 PHE 347 far 0 100 0 - 6.9-18.9 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 7.9-11.1 HB2 PHE 50 - HB3 PHE 347 far 0 93 0 - 8.8-20.3 HB2 PHE 50 - HB3 PHE 392 far 0 57 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 66 from c13no.peaks (3.04, 3.04, 39.68 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB3 PHE 47 OK 100 100 - 100 HB3 PHE 92 + HB3 PHE 92 OK 54 54 - 100 Peak 67 from c13no.peaks (4.53, 4.53, 58.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HA CYS 49 OK 100 100 - 100 Peak 68 from c13no.peaks (3.08, 4.53, 58.87 ppm; 4.77 A): 1 out of 5 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HA CYS 349 far 0 99 0 - 7.2-17.4 HB2 CYS 49 - HA CYS 349 far 0 100 0 - 7.7-26.8 HB2 PHE 92 - HA CYS 49 far 0 81 0 - 8.7-12.9 HB3 PHE 92 - HA CYS 49 far 0 57 0 - 9.1-13.2 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 2.4-3.0 3.0=100 HB3 HIS 51 - HA CYS 349 far 0 98 0 - 4.9-22.6 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 6.0-7.8 HB3 CYS 49 - HA CYS 349 far 0 100 0 - 9.4-27.4 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-3.0 3.0=100 HA CYS 49 - HB2 CYS 349 far 0 100 0 - 7.7-26.8 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 349 far 0 98 0 - 6.9-24.1 HB3 HIS 51 - HB2 CYS 49 far 0 98 0 - 7.5-9.6 HB3 CYS 49 - HB2 CYS 349 far 0 100 0 - 9.5-28.6 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 2.4-3.0 3.0=100 HA CYS 49 - HB3 CYS 349 far 0 100 0 - 9.4-27.4 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 9 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 PHE 47 - HA PHE 50 far 2 93 3 - 4.2-8.5 QD ARG 103 - HA GLU 99 far 2 74 3 - 4.1-8.1 QD ARG 103 - HA GLU 399 far 0 74 0 - 5.1-24.2 HB2 PHE 50 - HA PHE 350 far 0 100 0 - 5.7-19.6 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 6.8-8.1 HB2 PHE 47 - HA PHE 350 far 0 93 0 - 8.0-21.0 QD ARG 46 - HA PHE 50 far 0 100 0 - 8.3-11.3 HD3 PRO 97 - HA PHE 50 far 0 76 0 - 8.7-11.9 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 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PHE 50 - HA PHE 350 far 0 100 0 - 5.8-19.9 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 6 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB2 PHE 350 far 6 81 8 - 3.3-16.7 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 5.1-9.6 HA PHE 50 - HB2 PHE 350 far 0 100 0 - 5.7-19.6 HD2 PRO 112 - HB2 PHE 350 far 0 99 0 - 6.7-17.6 HA PRO 98 - HB2 PHE 50 far 0 83 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 50 - HB2 PHE 350 far 0 100 0 - 6.4-17.7 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 7.9-13.3 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.5-13.9 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 6 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLN 64 - HB3 PHE 350 far 4 81 5 - 4.1-15.4 HA PHE 50 - HB3 PHE 350 far 0 100 0 - 5.8-19.9 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 5.9-10.0 HD2 PRO 112 - HB3 PHE 350 far 0 99 0 - 6.4-17.6 HA PRO 98 - HB3 PHE 50 far 0 83 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 12 93 13 - 2.7-6.9 HB2 PHE 50 - HB3 PHE 350 far 0 100 0 - 6.4-17.7 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 8.1-10.6 HD3 PRO 97 - HB3 PHE 50 far 0 76 0 - 8.2-13.5 HB2 PHE 47 - HB3 PHE 350 far 0 93 0 - 8.4-18.8 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 2.5-2.9 3.0=100 HB2 HIS 51 - HA HIS 351 lone 4 100 40 10 3.4-18.1 1.8/651=5, ~651=3 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 2.5-2.9 3.0=100 HA HIS 51 - HB2 HIS 351 far 8 100 8 - 3.4-18.1 Violated in 0 structures by 0.00 A. Peak 88 from c13no.peaks (2.96, 2.96, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 Peak 89 from c13no.peaks (4.10, 4.10, 59.08 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA TYR 52 + HA TYR 52 OK 100 100 - 100 HA GLU 114 + HA GLU 114 OK 59 59 - 100 HA GLN 64 + HA GLN 64 OK 53 53 - 100 Peak 90 from c13no.peaks (2.78, 4.10, 59.08 ppm; 3.59 A): 1 out of 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 8 100 20 41 1.7-10.1 2059/4166=36, 91=4, ~91=1, 791/2072=1 HB2 ASP 120 - HA TYR 352 far 0 83 0 - 5.4-14.0 QB TYR 52 - HA GLU 414 far 0 69 0 - 5.6-15.4 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 6.8-10.9 HB2 ASP 120 - HA TYR 52 far 0 83 0 - 7.2-13.6 QB TYR 52 - HA GLN 64 far 0 71 0 - 9.1-11.0 QB TYR 52 - HA GLN 364 far 0 71 0 - 9.2-13.8 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 9 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 17 97 18 - 3.9-7.4 HA TYR 52 - QB TYR 352 poor 5 100 20 25 1.7-10.1 4166/2059=11, 90=8, 2071/262=4, ~90=3 HD2 PRO 58 - QB TYR 352 far 5 97 5 - 3.3-7.8 HA GLU 114 - QB TYR 352 far 0 93 0 - 5.6-15.4 HA ALA 63 - QB TYR 52 far 0 100 0 - 7.5-10.9 HA ALA 63 - QB TYR 352 far 0 100 0 - 8.0-11.2 HA GLN 64 - QB TYR 52 far 0 85 0 - 9.1-11.0 HA GLN 64 - QB TYR 352 far 0 85 0 - 9.2-13.8 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 21 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.6 3.0=100 HB3 GLN 101 - HA ALA 417 far 11 72 15 - 2.8-15.9 HB3 PRO 98 - HA ALA 417 far 9 89 10 - 3.1-18.4 HB2 GLU 53 - HA GLU 353 far 5 100 5 - 3.2-19.9 HG LEU 93 - HA ALA 417 far 2 72 3 - 3.8-21.0 HB2 GLU 53 - HA ALA 417 far 0 99 0 - 4.0-19.2 HB VAL 104 - HA ALA 417 far 0 96 0 - 4.6-18.6 QB ARG 123 - HA GLU 353 far 0 100 0 - 6.0-14.1 HB VAL 104 - HA ALA 117 far 0 96 0 - 6.1-9.9 QB ARG 123 - HA ALA 117 far 0 99 0 - 6.6-9.2 HB2 ARG 103 - HA ALA 417 far 0 75 0 - 6.7-19.1 QB ARG 123 - HA ALA 417 far 0 99 0 - 7.1-16.2 HB2 PRO 109 - HA ALA 417 far 0 85 0 - 7.3-21.2 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.7-8.9 QB ARG 123 - HA GLU 53 far 0 100 0 - 7.8-12.8 HG LEU 93 - HA ALA 117 far 0 72 0 - 7.9-14.8 HB3 GLN 101 - HA GLU 53 far 0 76 0 - 8.8-13.5 HB2 ARG 103 - HA ALA 117 far 0 75 0 - 8.8-14.2 HB3 PRO 98 - HA GLU 53 far 0 92 0 - 9.0-14.2 HB3 PRO 126 - HA GLU 53 far 0 99 0 - 9.0-23.1 HB3 GLN 101 - HA ALA 117 far 0 72 0 - 9.3-15.8 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 12 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 2.3-3.0 3.3=100 QG GLU 53 - HA GLU 353 far 10 100 10 - 2.4-17.2 QG GLU 53 - HA ALA 417 far 10 98 10 - 1.8-16.0 HB2 LEU 118 - HA ALA 417 far 0 54 0 - 4.8-20.3 HB2 GLU 60 - HA ALA 417 far 0 67 0 - 5.1-11.2 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 5.3-6.5 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 5.9-10.7 HB2 GLU 60 - HA GLU 353 far 0 71 0 - 6.2-13.8 HB2 GLU 60 - HA ALA 117 far 0 67 0 - 7.7-14.7 QG GLU 53 - HA ALA 117 far 0 98 0 - 8.3-15.3 HB2 LEU 118 - HA GLU 353 far 0 57 0 - 9.1-21.0 HB3 GLN 64 - HA ALA 417 far 0 95 0 - 9.4-20.3 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 10 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 2.3-3.0 3.3=89, 3.0/2093=48, 718/4.8=26, ~803=19...(11) HA ALA 117 - QG GLU 353 far 10 99 10 - 1.8-16.0 HA GLU 53 - QG GLU 353 far 8 100 8 - 2.4-17.2 HA2 GLY 57 - QG GLU 53 far 4 71 5 - 3.4-8.4 HA THR 56 - QG GLU 53 far 0 83 0 - 3.7-7.4 HA THR 56 - QG GLU 353 far 0 83 0 - 3.7-16.6 HA GLU 60 - QG GLU 53 far 0 97 0 - 4.6-11.6 HA2 GLY 57 - QG GLU 353 far 0 71 0 - 4.9-12.6 HA GLU 60 - QG GLU 353 far 0 97 0 - 6.4-11.6 HA ALA 117 - QG GLU 53 far 0 99 0 - 8.3-15.3 Violated in 0 structures by 0.00 A. Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 53 - QG GLU 353 far 5 100 5 - 2.6-18.9 QB ARG 123 - QG GLU 353 far 0 100 0 - 4.9-12.5 QB ARG 123 - QG GLU 53 far 0 100 0 - 7.9-13.7 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 8.1-13.5 HB VAL 104 - QG GLU 353 far 0 99 0 - 8.1-19.1 HB3 GLN 101 - QG GLU 53 far 0 76 0 - 8.5-13.2 HB3 PRO 98 - QG GLU 53 far 0 92 0 - 8.7-14.4 HB2 ARG 103 - QG GLU 353 far 0 78 0 - 8.8-19.8 HB2 PRO 109 - QG GLU 353 far 0 89 0 - 9.0-21.1 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 2.1-2.5 2.5=100 HB3 PRO 97 - HA GLU 354 far 4 89 5 - 2.4-15.1 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 3.5-9.3 QB GLU 54 - HA GLU 354 far 0 100 0 - 3.7-13.6 QB GLU 99 - HA GLU 54 far 0 63 0 - 6.5-10.8 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 6.8-11.2 QB GLU 99 - HA GLU 354 far 0 63 0 - 6.9-13.8 HB3 PRO 98 - HA GLU 354 far 0 60 0 - 7.7-19.4 HB3 GLU 60 - HA GLU 354 far 0 95 0 - 7.8-13.5 HB3 PRO 98 - HA GLU 54 far 0 60 0 - 9.8-14.8 Violated in 0 structures by 0.00 A. Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 1 out of 8 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.1-2.6 2188=99, 2192/3.0=42, 231/2183=29, 2191/2184=15...(8) QG GLU 54 - HA GLU 354 far 3 100 3 - 2.7-11.9 HG2 PRO 58 - HA GLU 354 far 2 100 3 - 2.8-13.3 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 3.9-9.1 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 4.3-8.5 HG2 PRO 97 - HA GLU 354 far 0 83 0 - 4.3-13.1 HB VAL 119 - HA GLU 54 far 0 99 0 - 4.6-10.5 HB VAL 119 - HA GLU 354 far 0 99 0 - 5.6-14.5 Violated in 0 structures by 0.00 A. Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 1 out of 11 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.1-2.5 2.5=100 HD2 PRO 97 - QB GLU 54 far 2 95 3 - 3.4-6.5 HA GLU 54 - QB GLU 354 far 0 100 0 - 3.7-13.6 HD3 PRO 58 - QB GLU 354 far 0 90 0 - 3.7-11.3 HD2 PRO 97 - QB GLU 354 far 0 95 0 - 4.2-13.2 QA GLY 128 - QB GLU 54 far 0 99 0 - 4.7-19.8 HD3 PRO 98 - QB GLU 354 far 0 100 0 - 4.8-18.0 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 5.6-16.9 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 6.0-8.4 HD3 PRO 98 - QB GLU 54 far 0 100 0 - 6.3-10.7 HD2 PRO 126 - QB GLU 354 far 0 98 0 - 8.7-20.1 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 0 100 0 - 3.2-12.3 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 4.3-7.2 HG2 PRO 97 - QB GLU 354 far 0 83 0 - 4.3-13.5 HG2 PRO 58 - QB GLU 354 far 0 100 0 - 4.6-13.7 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 5.4-10.3 HB VAL 119 - QB GLU 54 far 0 99 0 - 6.1-11.4 HB VAL 119 - QB GLU 354 far 0 99 0 - 6.2-14.3 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 4 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 55 - HA ALA 355 far 0 100 0 - 5.5-18.6 QB ALA 115 - HA ALA 355 far 0 63 0 - 8.7-15.6 QB ALA 102 - HA ALA 355 far 0 95 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 55 far 0 97 0 - 3.3-4.4 HA THR 56 - QB ALA 55 far 0 68 0 - 3.7-4.2 HA THR 56 - QB ALA 355 far 0 68 0 - 5.3-18.5 HB THR 56 - QB ALA 355 far 0 97 0 - 5.4-18.2 HA ALA 55 - QB ALA 355 far 0 100 0 - 5.5-18.6 Violated in 0 structures by 0.00 A. Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 3.00 A increased from 2.40 A): 1 out of 9 assignments used, quality = 1.00: * HB THR 56 + HA THR 56 OK 100 100 100 100 2.3-3.0 3.0=98, 2.1/704=56, 2119/3.0=36, 2118/3.6=25...(9) HA ALA 55 - HA THR 56 far 0 97 0 - 4.5-4.6 HB THR 56 - HA THR 356 far 0 100 0 - 5.4-19.0 HA ALA 55 - HA THR 356 far 0 97 0 - 5.6-20.6 HA ALA 61 - HA THR 56 far 0 68 0 - 5.8-11.0 HA LEU 122 - HA THR 356 far 0 83 0 - 7.4-16.4 HB2 SER 111 - HA THR 356 far 0 85 0 - 8.0-20.5 HA ALA 61 - HA THR 356 far 0 68 0 - 8.4-16.2 HA LEU 122 - HA THR 56 far 0 83 0 - 9.6-20.2 Violated in 4 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 3 assignments used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 2.2-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 0 100 0 - 3.7-14.8 HG3 GLN 91 - HA THR 356 far 0 100 0 - 9.6-17.3 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 8 assignments used, quality = 1.00: * HA THR 56 + HB THR 56 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 53 - HB THR 356 far 6 83 8 - 2.7-17.4 HA ALA 117 - HB THR 356 far 5 96 5 - 1.6-15.2 HA GLU 53 - HB THR 56 far 0 83 0 - 4.1-7.7 HA ALA 55 - HB THR 56 far 0 68 0 - 5.1-5.7 HA THR 56 - HB THR 356 far 0 100 0 - 5.4-19.0 HA ALA 117 - HB THR 56 far 0 96 0 - 6.9-16.4 HA ALA 55 - HB THR 356 far 0 68 0 - 6.9-20.5 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 5 100 5 - 3.2-14.3 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): 2 out of 10 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 OK 37 100 38 99 1.3-7.4 119=26, 4262/1625=22, 2.3/118=19, 1.8/123=19...(37) HG2 GLU 60 - HA PRO 358 far 17 95 18 - 3.6-9.6 HG2 GLU 60 - HA PRO 58 far 2 95 3 - 4.4-7.2 HG2 GLN 101 - HA PRO 358 far 2 85 3 - 4.4-12.9 HG2 GLN 101 - HA PRO 58 far 0 85 0 - 5.0-10.7 QG GLN 105 - HA PRO 58 far 0 99 0 - 8.9-15.2 QG GLN 105 - HA PRO 358 far 0 99 0 - 9.0-17.2 HB2 PRO 98 - HA PRO 358 far 0 99 0 - 9.1-18.3 HG2 GLU 114 - HA PRO 58 far 0 100 0 - 9.2-14.7 Violated in 0 structures by 0.00 A. Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 2 out of 15 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB3 PRO 58 + HA PRO 358 OK 32 100 33 99 2.1-6.7 4257/1625=24, 123=23, 1.8/116=21, 2176/3.6=20...(35) HB2 GLN 101 - HA PRO 58 far 0 87 0 - 4.9-11.3 HG3 PRO 97 - HA PRO 358 far 0 71 0 - 5.4-11.7 HG3 GLN 101 - HA PRO 358 far 0 78 0 - 5.7-14.4 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 5.8-11.0 HG3 GLN 101 - HA PRO 58 far 0 78 0 - 5.8-12.5 HB2 GLN 101 - HA PRO 358 far 0 87 0 - 5.9-12.6 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 6.2-10.1 HB2 PRO 112 - HA PRO 358 far 0 76 0 - 6.7-11.3 QB GLN 105 - HA PRO 58 far 0 83 0 - 7.9-15.4 HG3 PRO 98 - HA PRO 358 far 0 65 0 - 8.7-18.0 QB GLN 105 - HA PRO 358 far 0 83 0 - 9.5-16.7 QB GLU 99 - HA PRO 58 far 0 60 0 - 9.5-13.4 QB GLU 99 - HA PRO 358 far 0 60 0 - 9.6-14.3 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 5 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 52 100 53 99 2.7-7.6 986=25, 1.8/2159=25, 2.3/116=23, 2.3/117=21...(25) HG3 GLU 113 - HA PRO 358 far 0 60 0 - 6.4-13.9 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 7.7-12.3 HG2 PRO 98 - HA PRO 358 far 0 99 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 2 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 OK 34 100 35 98 1.3-7.4 116=24, 123/1.8=18, 118/2.3=17, 2159/2.3=17...(36) 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 15 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 24 100 25 96 1.6-6.7 124=19, 4255/2.3=13, 2141/3.0=12, 2.3/119=11...(41) HG3 PRO 97 - HB2 PRO 358 far 2 71 3 - 3.3-12.0 HG3 GLN 101 - HB2 PRO 358 far 0 78 0 - 4.2-14.7 HB2 GLN 101 - HB2 PRO 358 far 0 87 0 - 4.3-13.0 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 4.9-9.6 HB2 GLN 101 - HB2 PRO 58 far 0 87 0 - 5.2-12.3 HG3 GLN 101 - HB2 PRO 58 far 0 78 0 - 5.9-13.1 HG3 PRO 97 - HB2 PRO 58 far 0 71 0 - 6.1-11.7 HG3 PRO 98 - HB2 PRO 358 far 0 65 0 - 6.8-17.5 QB GLU 99 - HB2 PRO 358 far 0 60 0 - 7.5-14.6 HB2 PRO 112 - HB2 PRO 358 far 0 76 0 - 8.1-11.8 QB GLN 105 - HB2 PRO 358 far 0 83 0 - 8.2-16.8 QB GLN 105 - HB2 PRO 58 far 0 83 0 - 8.6-14.6 QB GLU 99 - HB2 PRO 58 far 0 60 0 - 9.0-13.9 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 2.3-2.7 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 24 100 25 96 0.8-7.5 126/1.8=15, 2.3/2155=14, 2.3/124=14, 2.3/2144=13...(37) HB VAL 119 - HB2 PRO 58 far 10 98 10 - 3.4-6.7 HG2 PRO 97 - HB2 PRO 358 far 0 76 0 - 4.4-12.4 HB VAL 119 - HB2 PRO 358 far 0 98 0 - 4.9-10.7 QG GLU 54 - HB2 PRO 58 far 0 100 0 - 5.5-10.7 QG GLU 54 - HB2 PRO 358 far 0 100 0 - 5.5-13.0 HG2 PRO 97 - HB2 PRO 58 far 0 76 0 - 5.8-11.3 HB2 GLN 64 - HB2 PRO 358 far 0 78 0 - 7.2-13.9 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 8.4-12.2 HB2 GLN 64 - HB2 PRO 58 far 0 78 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 58 + HB3 PRO 358 OK 29 100 30 98 2.1-6.7 117=20, 119/1.8=19, 3.5/2176=17, 118/2.3=16...(32) 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 10 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 24 100 25 95 1.6-6.7 121=18, 4262/1620=15, 2.3/4255=12, 3.0/2141=12...(38) HG2 GLU 60 - HB3 PRO 358 far 2 95 3 - 2.8-9.3 HG2 GLN 101 - HB3 PRO 358 far 2 85 3 - 1.8-13.9 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 5.7-11.3 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 6.2-9.4 QG GLN 105 - HB3 PRO 358 far 0 99 0 - 7.3-16.7 HB2 PRO 98 - HB3 PRO 358 far 0 99 0 - 8.0-18.6 HG2 GLU 114 - HB3 PRO 58 far 0 100 0 - 8.8-14.4 QG GLN 105 - HB3 PRO 58 far 0 99 0 - 9.3-15.2 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 10 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 23 100 25 90 1.5-7.0 2.3/2141=12, 2.3/2143=11, 122/1.8=11, 2.3/124=11...(36) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 4.2-10.0 HB VAL 119 - HB3 PRO 58 far 0 98 0 - 4.2-8.1 HG2 PRO 97 - HB3 PRO 358 far 0 76 0 - 4.8-12.5 QG GLU 54 - HB3 PRO 358 far 0 100 0 - 4.9-11.5 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 5.1-10.0 HB VAL 119 - HB3 PRO 358 far 0 98 0 - 5.2-10.4 HG3 GLU 114 - HB3 PRO 58 far 0 98 0 - 8.3-13.0 HB2 GLN 64 - HB3 PRO 358 far 0 78 0 - 8.8-15.5 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 20 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLN 59 - HA GLN 359 poor 18 100 28 65 1.7-8.5 130=15, 881/877=13, 2.5/2203=9, 837/833=7...(18) HB2 PRO 112 - HA GLN 59 far 2 96 3 - 3.2-6.9 HB2 GLU 60 - HA GLN 359 far 2 90 3 - 2.9-7.2 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.3-6.6 HB2 PRO 112 - HA GLN 359 far 0 96 0 - 5.4-9.2 QB GLU 67 - HA ARG 346 far 0 52 0 - 7.0-18.1 QB GLU 114 - HA GLN 59 far 0 100 0 - 7.6-10.6 HG3 PRO 97 - HA GLN 359 far 0 97 0 - 7.6-12.2 QG GLU 90 - HA GLN 359 far 0 57 0 - 7.9-14.2 QG GLU 90 - HA ARG 46 far 0 27 0 - 7.9-12.8 HB2 GLU 60 - HA ARG 46 far 0 47 0 - 8.0-20.6 HB2 LEU 118 - HA GLN 59 far 0 97 0 - 8.2-13.8 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.1-12.5 QB GLN 105 - HA GLN 359 far 0 92 0 - 9.2-16.2 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.3-13.5 HG2 PRO 109 - HA GLN 59 far 0 100 0 - 9.5-13.2 QB GLU 114 - HA GLN 359 far 0 100 0 - 9.8-14.1 HG3 PRO 97 - HA GLN 59 far 0 97 0 - 9.9-14.5 HB2 LEU 118 - HA GLN 359 far 0 97 0 - 10.0-15.6 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 4.39 A increased from 3.70 A): 2 out of 7 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-4.2 3.7=100 HG2 GLN 59 + HA GLN 359 OK 21 100 28 78 1.5-10.3 1.8/2203=18, 2267/2289=17, 2204=16, 2.5/128=14...(13) HG3 GLN 64 - HA GLN 359 far 2 83 3 - 4.3-12.5 HG3 GLN 64 - HA GLN 59 far 0 83 0 - 6.1-11.0 HG3 GLN 64 - HA ARG 46 far 0 41 0 - 6.3-15.6 HG3 GLN 64 - HA ARG 346 far 0 41 0 - 6.8-22.0 HB3 CYS 69 - HA ARG 46 far 0 56 0 - 9.4-11.9 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 12 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.4 2.5=100 HA GLN 59 - QB GLN 359 poor 18 100 28 64 1.7-8.5 2215/881=16, 128=15, 2203/2.5=9, 833/837=7...(17) HA PRO 112 - QB GLN 359 far 0 73 0 - 4.5-10.4 HA PRO 112 - QB GLN 59 far 0 73 0 - 5.2-8.7 HA LEU 89 - QB GLN 359 far 0 83 0 - 5.5-10.5 QA GLY 121 - QB GLN 59 far 0 81 0 - 6.1-10.9 HA GLN 91 - QB GLN 359 far 0 93 0 - 6.4-10.6 HA ALA 115 - QB GLN 59 far 0 85 0 - 6.7-10.6 HA ALA 115 - QB GLN 359 far 0 85 0 - 6.9-12.0 HA LEU 89 - QB GLN 59 far 0 83 0 - 8.0-10.6 HA GLN 105 - QB GLN 359 far 0 87 0 - 8.6-14.8 QA GLY 121 - QB GLN 359 far 0 81 0 - 9.1-14.2 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 5 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG2 GLN 59 - QB GLN 359 far 0 100 0 - 3.6-10.8 HG3 GLN 64 - QB GLN 359 far 0 83 0 - 4.6-9.7 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 5.3-11.1 HB3 CYS 69 - QB GLN 359 far 0 99 0 - 9.4-15.3 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 32 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 97 100 100 97 2.2-2.9 3.0=88, 2250/3.0=35, ~2251=20, ~862=20...(11) QB GLU 67 + HA GLU 67 OK 90 90 100 100 2.1-2.2 2.5=100 HB2 PRO 112 - HA GLU 360 poor 14 63 23 - 1.6-9.7 QB GLN 71 - HA GLU 67 far 0 79 0 - 3.4-6.6 HB2 GLU 60 - HA GLU 360 far 0 100 0 - 3.5-10.9 QB GLN 59 - HA GLU 60 far 0 90 0 - 3.5-4.8 QB GLU 85 - HA GLU 367 far 0 91 0 - 3.5-11.8 QB GLN 59 - HA GLU 360 far 0 90 0 - 4.1-8.4 QG GLU 53 - HA GLU 60 far 0 65 0 - 4.6-11.6 QB GLU 85 - HA GLU 67 far 0 91 0 - 4.9-12.5 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.9-9.1 QB GLU 114 - HA GLU 360 far 0 96 0 - 6.1-13.6 QG GLU 53 - HA GLU 360 far 0 65 0 - 6.4-11.6 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 6.7-10.0 QB GLN 71 - HA GLU 367 far 0 79 0 - 6.8-12.8 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 6.8-9.6 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 6.9-13.7 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 7.2-15.3 HG3 MET 83 - HA GLU 67 far 0 61 0 - 7.6-14.7 HG3 MET 83 - HA GLU 367 far 0 61 0 - 7.7-14.0 HG3 PRO 40 - HA GLU 367 far 0 79 0 - 7.7-16.0 QG GLU 90 - HA GLU 367 far 0 81 0 - 7.8-15.5 QB GLU 67 - HA GLU 367 far 0 90 0 - 8.4-12.3 HB2 PRO 112 - HA GLU 67 far 0 52 0 - 8.7-14.8 QB GLU 85 - HA GLU 360 far 0 100 0 - 8.9-15.4 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.9-12.7 QG GLU 90 - HA GLU 67 far 0 81 0 - 9.2-13.6 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 9.5-15.6 HB2 PRO 112 - HA GLU 367 far 0 52 0 - 9.5-15.2 QG GLU 90 - HA GLU 360 far 0 93 0 - 9.5-13.7 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.7-13.2 HB3 GLN 64 - HA GLU 367 far 0 79 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.93 A increased from 3.49 A): 1 out of 12 assignments used, quality = 0.98: * HG2 GLU 60 + HA GLU 60 OK 98 100 98 100 2.1-4.2 3.7=100 HG2 GLU 85 - HA GLU 367 far 14 78 18 - 3.3-14.7 HB2 PRO 58 - HA GLU 360 far 9 95 10 - 3.5-7.9 HG2 GLU 81 - HA GLU 67 far 2 85 3 - 4.2-18.2 HG2 GLU 85 - HA GLU 67 far 0 78 0 - 5.3-14.8 HG2 GLU 81 - HA GLU 367 far 0 85 0 - 5.8-17.6 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 6.0-10.8 HB2 PRO 58 - HA GLU 60 far 0 95 0 - 6.6-8.3 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.4-15.6 HG2 GLU 76 - HA GLU 367 far 0 72 0 - 8.9-16.3 QG GLN 105 - HA GLU 360 far 0 99 0 - 9.9-16.4 HG2 GLU 76 - HA GLU 67 far 0 72 0 - 10.0-17.4 Violated in 5 structures by 0.05 A. Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 17 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.2-2.9 3.0=96, 3.0/2250=37, ~2251=22, ~862=21...(11) 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 5 92 5 - 2.5-7.5 HA GLU 60 - HB2 GLU 360 far 0 100 0 - 3.5-10.9 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 4.9-9.1 HA ALA 117 - HB2 GLU 360 far 0 87 0 - 5.1-11.2 HA2 GLY 57 - HB2 GLU 360 far 0 92 0 - 5.2-12.8 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 5.9-10.7 HA GLU 53 - HB2 GLU 360 far 0 97 0 - 6.2-13.8 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 6.8-9.6 HA GLU 60 - HB3 GLN 364 far 0 56 0 - 6.9-13.7 HA ALA 117 - HB2 GLU 60 far 0 87 0 - 7.7-14.7 HA GLU 67 - QB GLU 367 far 0 93 0 - 8.4-12.3 HA2 GLY 57 - HB3 GLN 64 far 0 47 0 - 8.9-14.7 HA GLU 60 - QB GLU 67 far 0 98 0 - 8.9-12.7 HA ALA 117 - HB3 GLN 364 far 0 43 0 - 9.4-20.3 HA GLU 67 - HB3 GLN 364 far 0 51 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 3.09 A increased from 2.74 A): 1 out of 19 assignments used, quality = 1.00: * HG2 GLU 60 + HB2 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 PRO 58 - HB2 GLU 360 far 12 95 13 - 2.4-8.4 HG2 GLU 85 - QB GLU 367 lone 0 86 28 0 1.8-15.1 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 3.9-18.1 HG2 GLU 81 - QB GLU 367 far 0 93 0 - 4.1-16.9 HG2 GLU 60 - HB2 GLU 360 far 0 100 0 - 4.6-12.8 HG2 GLU 85 - QB GLU 67 far 0 86 0 - 5.0-14.7 HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.0-10.3 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 5.5-9.1 HG2 GLU 85 - HB3 GLN 364 far 0 45 0 - 5.6-20.3 HG2 GLU 114 - HB2 GLU 360 far 0 90 0 - 6.3-16.6 HB2 PRO 58 - HB3 GLN 364 far 0 49 0 - 6.3-14.7 HG2 GLU 114 - HB3 GLN 364 far 0 45 0 - 6.5-22.8 HG2 GLU 60 - HB3 GLN 364 far 0 56 0 - 8.4-16.7 QG GLN 105 - HB2 GLU 360 far 0 99 0 - 8.4-16.2 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 8.6-14.2 HG2 GLU 76 - QB GLU 67 far 0 80 0 - 9.6-17.2 HG2 GLU 76 - QB GLU 367 far 0 80 0 - 9.8-16.1 HG2 GLU 114 - QB GLU 367 far 0 86 0 - 9.8-21.4 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 17 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 112 - HA ALA 361 far 5 92 5 - 2.3-11.3 HB3 GLU 113 - HA ALA 361 far 0 71 0 - 3.3-14.2 QB ALA 61 - HA ALA 361 far 0 100 0 - 4.5-8.6 HG LEU 96 - HA ALA 61 far 0 85 0 - 4.5-13.2 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.7 HG LEU 96 - HA ALA 361 far 0 85 0 - 6.2-11.7 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 6.2-8.6 HB3 PRO 109 - HA ALA 361 far 0 99 0 - 6.5-17.7 HB3 GLU 113 - HA ARG 408 far 0 46 0 - 6.6-25.1 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 7.0-10.5 HB3 PRO 109 - HA ARG 408 far 0 72 0 - 7.3-29.2 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 7.3-8.0 HB3 GLU 113 - HA ALA 61 far 0 71 0 - 7.8-15.0 HB3 GLU 113 - HA GLN 407 far 0 64 0 - 9.4-26.5 HG LEU 96 - HA GLN 107 far 0 78 0 - 9.7-14.5 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 9.8-11.8 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 7 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB THR 56 - QB ALA 61 far 2 68 3 - 2.8-8.2 HA ALA 61 - QB ALA 361 far 0 100 0 - 4.5-8.6 HB2 SER 111 - QB ALA 361 far 0 99 0 - 6.2-11.3 HB THR 56 - QB ALA 361 far 0 68 0 - 6.7-12.4 HB2 SER 111 - QB ALA 61 far 0 99 0 - 8.9-12.5 HA ARG 123 - QB ALA 61 far 0 97 0 - 10.0-14.0 Violated in 0 structures by 0.00 A. Peak 142 from c13no.peaks (1.89, 1.89, 19.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 61 + QB ALA 61 OK 100 100 - 100 Peak 143 from c13no.peaks (3.78, 3.78, 58.45 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 62 + HA LEU 62 OK 100 100 - 100 HA LEU 45 + HA LEU 45 OK 66 66 - 100 Peak 144 from c13no.peaks (1.75, 3.78, 58.45 ppm; 3.38 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 2.9=100 HB2 LEU 62 - HA LEU 362 poor 20 100 25 78 1.5-9.1 3.1/146=13, 899/3.6=12, 151/4.0=11, 780/779=11...(21) HG LEU 89 - HA LEU 62 far 0 81 0 - 5.9-11.2 QB LEU 84 - HA LEU 62 far 0 100 0 - 7.6-12.2 HB2 LEU 86 - HA LEU 45 far 0 75 0 - 7.8-13.4 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 8.4-15.4 QB LEU 84 - HA LEU 362 far 0 100 0 - 8.6-11.9 HG LEU 89 - HA LEU 362 far 0 81 0 - 8.9-13.9 HG LEU 89 - HA LEU 45 far 0 60 0 - 8.9-14.3 HB2 LEU 86 - HA LEU 362 far 0 96 0 - 9.4-14.9 HG3 PRO 109 - HA LEU 62 far 0 100 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 2 out of 8 assignments used, quality = 0.91: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 2.9=100 * HG LEU 62 + HA LEU 62 OK 50 100 50 99 2.4-4.2 884/3.0=57, 2.1/779=56, 4.3=50, 150/3.0=30...(18) HG LEU 62 - HA LEU 362 far 8 100 8 - 2.9-8.4 QB ALA 115 - HA LEU 62 far 0 96 0 - 5.2-9.1 QB ALA 115 - HA LEU 362 far 0 96 0 - 6.2-11.0 HB3 LEU 93 - HA LEU 45 far 0 54 0 - 7.0-12.7 HB3 LEU 93 - HA LEU 362 far 0 73 0 - 7.9-15.2 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 3.0-4.0 3.9=100 QD1 LEU 62 + HA LEU 362 OK 54 100 55 98 2.4-6.3 2269/4.0=26, 4300/4202=26, 2306/203=26, 778=25...(25) 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 6 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.6-3.2 779=85, 888/3.0=34, ~884=29, 2.1/145=26...(25) QD2 LEU 62 + HA LEU 362 OK 21 100 23 93 2.2-6.1 2260/4.0=19, 2.1/146=18, 2313/3.0=17, 779=15...(27) HB3 ARG 44 - HA LEU 45 far 2 79 3 - 3.7-5.1 HB3 ARG 44 - HA LEU 62 far 0 98 0 - 8.8-14.1 QD2 LEU 62 - HA LEU 45 far 0 83 0 - 9.1-14.0 QD2 LEU 62 - HA LEU 345 far 0 83 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 3 out of 17 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-3.0 2.9=100 HA LEU 62 + HB2 LEU 362 OK 21 100 25 84 1.5-9.1 146/3.1=15, 3.6/899=14, 3.9/151=13, 779/780=12...(23) HA GLU 113 - HB2 LEU 62 poor 16 89 28 64 2.0-8.0 3837/3.1=25, ~1275=17, ~2307=16, ~1274=14...(7) HA2 GLY 94 - HB2 LEU 362 far 9 73 13 - 2.2-12.7 HA3 GLY 94 - HB2 LEU 362 far 5 99 5 - 3.2-13.4 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 4.6-8.2 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 4.7-9.3 HA ARG 66 - HB2 LEU 362 far 0 85 0 - 4.8-12.5 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 5.1-10.7 HA LEU 93 - HB2 LEU 362 far 0 60 0 - 6.0-12.9 HA GLU 113 - HB2 LEU 362 far 0 89 0 - 6.4-9.4 HD3 PRO 112 - HB2 LEU 362 far 0 71 0 - 6.8-12.4 HA2 GLY 94 - HB2 LEU 62 far 0 73 0 - 7.3-11.7 HA3 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.9-12.4 HA3 GLY 94 - HB2 LEU 45 far 0 99 0 - 8.6-15.6 HA2 GLY 94 - HB2 LEU 45 far 0 73 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 149 from c13no.peaks (1.75, 1.75, 42.19 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 HB2 LEU 45 + HB2 LEU 45 OK 100 100 - 100 Peak 150 from c13no.peaks (1.39, 1.75, 42.19 ppm; 2.87 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 100 100 1.8-1.8 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 97 100 100 97 2.3-3.0 3.0=90, 884/883=33, ~779=14, 145/3.0=14...(10) HG LEU 62 - HB2 LEU 362 far 5 100 5 - 2.4-8.0 QB ALA 115 - HB2 LEU 62 far 0 96 0 - 4.3-8.4 HB3 LEU 93 - HB2 LEU 362 far 0 73 0 - 5.9-14.6 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 6.6-12.2 QB ALA 115 - HB2 LEU 362 far 0 96 0 - 7.1-9.7 HB3 LEU 93 - HB2 LEU 45 far 0 73 0 - 9.3-15.5 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 1.9-2.5 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 49 100 50 98 1.4-5.9 2269/3.1=29, 2273=28, 2279/3.0=22, 2.1/780=21...(33) 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 4 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 42 100 43 99 1.2-5.1 4214/2198=50, 2260/3.1=30, 780=28, 2.1/151=24...(36) HB3 ARG 44 - HB2 LEU 45 far 7 98 8 - 4.0-6.1 HB3 ARG 44 - HB2 LEU 362 far 0 98 0 - 9.7-17.0 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 5 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 63 - HA ALA 363 far 0 100 0 - 3.7-8.6 QB ALA 117 - HA ALA 63 far 0 65 0 - 4.8-14.1 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.0-13.9 HG3 ARG 70 - HA ALA 363 far 0 81 0 - 8.8-13.5 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 6 55 40 26 1.7-3.8 577/2.9=18, 2062=9 HA TYR 52 - QB ALA 417 far 0 64 0 - 3.2-13.7 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.5-4.3 HA ALA 63 - QB ALA 363 far 0 100 0 - 3.7-8.6 HA GLU 85 - QB ALA 363 far 0 63 0 - 4.2-11.5 HA ALA 63 - QB ALA 117 far 0 64 0 - 4.8-14.1 HD2 PRO 58 - QB ALA 417 far 0 59 0 - 5.1-11.2 HA GLN 64 - QB ALA 363 far 0 85 0 - 5.4-9.8 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 5.5-10.4 HA TYR 52 - QB ALA 63 far 0 100 0 - 5.6-10.1 HA GLU 114 - QB ALA 63 far 0 93 0 - 5.6-13.8 HA TYR 52 - QB ALA 363 far 0 100 0 - 6.0-11.2 HA GLU 114 - QB ALA 363 far 0 93 0 - 6.6-14.2 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 6.7-10.0 HA GLU 114 - QB ALA 417 far 0 55 0 - 7.1-17.9 HD2 PRO 58 - QB ALA 363 far 0 97 0 - 7.7-12.0 HA GLN 64 - QB ALA 417 far 0 48 0 - 8.4-17.6 HA TYR 52 - QB ALA 117 far 0 64 0 - 8.5-13.0 HA GLN 64 - QB ALA 117 far 0 48 0 - 8.5-17.2 HA GLU 85 - QB ALA 63 far 0 63 0 - 8.6-11.8 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 19 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 89 - HA GLN 364 far 11 89 13 - 1.7-16.0 HB VAL 119 - HA TYR 352 far 2 62 3 - 2.8-14.1 HG2 PRO 58 - HA TYR 352 far 0 48 0 - 4.0-10.9 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 4.3-6.4 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 5.2-8.8 HG3 GLU 85 - HA GLN 364 far 0 73 0 - 5.4-17.3 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.8-7.8 HB2 GLN 64 - HA GLN 364 far 0 100 0 - 6.9-14.8 QG GLU 54 - HA TYR 352 far 0 53 0 - 7.0-14.0 HG3 GLU 114 - HA GLN 364 far 0 95 0 - 7.2-21.9 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 7.4-10.8 HG3 GLU 114 - HA TYR 352 far 0 62 0 - 7.9-19.1 HB VAL 119 - HA TYR 52 far 0 62 0 - 7.9-11.5 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 8.0-9.6 HG2 PRO 97 - HA TYR 352 far 0 71 0 - 9.2-15.5 QB GLN 107 - HA TYR 352 far 0 58 0 - 9.4-19.6 HG3 GLU 85 - HA GLN 64 far 0 73 0 - 9.5-16.0 HB2 GLN 64 - HA TYR 352 far 0 71 0 - 10.0-17.0 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 9 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-4.0 3.7=100 HB3 ASP 120 - HA TYR 352 far 0 68 0 - 4.5-14.2 HA ARG 44 - HA GLN 364 far 0 99 0 - 5.7-14.9 HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.2-11.3 HB3 ASP 120 - HA TYR 52 far 0 68 0 - 6.4-12.9 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.5-11.0 HG2 GLN 64 - HA TYR 352 far 0 71 0 - 7.8-15.1 HG2 GLN 64 - HA GLN 364 far 0 100 0 - 8.4-14.6 HA ARG 44 - HA GLN 64 far 0 99 0 - 8.9-12.2 Violated in 2 structures by 0.02 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 HD2 PRO 112 - HB2 GLN 364 far 14 95 15 - 2.6-17.7 HA PHE 50 - HB2 GLN 64 poor 13 81 25 66 2.2-9.8 3.6/786=30, 3.7/275=30, 5.6/264=25, 394/4.6=3...(6) HA PHE 50 - HB2 GLN 364 far 0 81 0 - 4.8-17.7 HA ALA 63 - HB2 GLN 364 far 0 85 0 - 5.1-10.6 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 5.5-6.5 HA GLN 64 - HB2 GLN 364 far 0 100 0 - 6.9-14.8 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 7.4-10.8 HA TYR 52 - HB2 GLN 364 far 0 85 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 161 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 162 from c13no.peaks (2.73, 2.28, 29.07 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 44 - HB2 GLN 364 far 0 99 0 - 6.7-17.2 HG2 GLN 64 - HB2 GLN 364 far 0 100 0 - 7.3-15.5 HA ARG 44 - HB2 GLN 64 far 0 99 0 - 7.3-12.6 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 7.9-12.4 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 QB ARG 46 - HA LEU 65 far 0 78 0 - 4.8-7.7 HB3 GLU 113 - HA LEU 365 far 0 63 0 - 6.3-15.7 HB2 LEU 65 - HA LEU 365 far 0 100 0 - 7.3-14.0 HB3 GLU 81 - HA LEU 365 far 0 99 0 - 7.5-18.5 HB3 GLU 81 - HA LEU 65 far 0 99 0 - 7.7-21.7 HB3 GLU 113 - HA LEU 65 far 0 63 0 - 9.2-17.1 HB2 LEU 93 - HA LEU 65 far 0 90 0 - 9.2-14.1 Violated in 0 structures by 0.00 A. Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 89 - HA LEU 365 far 0 90 0 - 6.2-15.3 HB3 LEU 65 - HA LEU 365 far 0 100 0 - 7.4-13.5 HB3 LEU 86 - HA LEU 65 far 0 97 0 - 8.2-13.0 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 8.3-11.7 HB3 LEU 86 - HA LEU 365 far 0 97 0 - 9.2-13.3 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 4.14 A increased from 3.89 A): 2 out of 7 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.2-4.2 3.7=100 QD2 LEU 68 + HA LEU 65 OK 35 98 40 90 3.6-5.7 2.1/2378=80, 2530/2386=35, 2463/7.9=11, 7.0/2387=8...(6) QD2 LEU 87 - HA LEU 65 far 0 76 0 - 4.9-9.0 QD2 LEU 87 - HA LEU 365 far 0 76 0 - 5.9-8.6 HG LEU 65 - HA LEU 365 far 0 100 0 - 6.8-12.8 QD2 LEU 68 - HA LEU 365 far 0 98 0 - 9.7-15.2 Violated in 0 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 3.3-4.1 4.0=100 QD2 LEU 89 - HA LEU 365 far 2 90 3 - 4.3-14.0 QD1 LEU 65 - HA LEU 365 far 0 100 0 - 4.6-9.3 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 4.9-8.9 QD1 LEU 87 - HA LEU 365 far 0 93 0 - 6.8-9.7 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 7.9-12.1 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 8.2-11.1 QD1 LEU 84 - HA LEU 365 far 0 93 0 - 8.3-11.5 QD2 LEU 45 - HA LEU 65 far 0 73 0 - 8.5-10.6 QD2 LEU 45 - HA LEU 365 far 0 73 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 4.03 A increased from 3.58 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.9-4.1 4.0=100 QD2 LEU 65 - HA LEU 365 far 0 100 0 - 5.7-10.4 HG2 ARG 44 - HA LEU 65 far 0 99 0 - 6.3-10.1 HG2 ARG 44 - HA LEU 365 far 0 99 0 - 7.6-17.6 Violated in 1 structures by 0.00 A. Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 5.6-9.5 HA LEU 89 - HB2 LEU 365 far 0 87 0 - 7.2-12.7 HA LEU 65 - HB2 LEU 365 far 0 100 0 - 7.3-14.0 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.2-13.8 HA ALA 116 - HB2 LEU 365 far 0 99 0 - 9.4-14.5 HA ALA 115 - HB2 LEU 365 far 0 85 0 - 9.7-16.9 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 8 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 - 6.2-12.9 HB3 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.3-10.9 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 7.4-13.3 HB3 LEU 89 - HB2 LEU 365 far 0 90 0 - 8.0-14.1 HB3 LEU 86 - HB2 LEU 365 far 0 97 0 - 8.3-14.7 HB3 LEU 93 - HB2 LEU 65 far 0 83 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 2 98 3 - 4.4-7.9 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 4.5-9.5 QD2 LEU 87 - HB2 LEU 365 far 0 76 0 - 5.3-9.5 HG LEU 65 - HB2 LEU 365 far 0 100 0 - 6.3-12.1 Violated in 0 structures by 0.00 A. Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 65 - HB2 LEU 365 far 0 100 0 - 4.8-8.6 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 4.8-9.7 QD2 LEU 89 - HB2 LEU 365 far 0 90 0 - 5.9-13.0 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 6.3-10.2 QD1 LEU 87 - HB2 LEU 365 far 0 93 0 - 6.7-10.1 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 8.1-13.2 QD2 LEU 45 - HB2 LEU 65 far 0 73 0 - 8.4-10.8 QD1 LEU 84 - HB2 LEU 365 far 0 93 0 - 9.6-12.5 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 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 far 0 100 0 - 4.7-9.8 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 5.1-10.4 HG2 ARG 44 - HB2 LEU 365 far 0 99 0 - 9.6-18.4 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 4 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-2.8 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 5.2-8.4 HA LEU 65 - HB3 LEU 365 far 0 100 0 - 7.4-13.5 HA LEU 89 - HB3 LEU 365 far 0 87 0 - 7.6-11.9 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 HB3 GLU 113 - HB3 LEU 365 far 0 63 0 - 5.6-14.0 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 6.1-9.4 HB2 LEU 65 - HB3 LEU 365 far 0 100 0 - 6.2-12.9 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.9-11.6 HB3 GLU 81 - HB3 LEU 65 far 0 99 0 - 8.1-20.9 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 8.6-15.2 HB3 GLU 81 - HB3 LEU 365 far 0 99 0 - 9.2-16.5 HB2 LEU 93 - HB3 LEU 365 far 0 90 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 8 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 87 - HB3 LEU 65 far 6 76 8 - 3.1-8.4 QD2 LEU 68 - HB3 LEU 65 far 2 98 3 - 3.0-7.6 QD2 LEU 87 - HB3 LEU 365 far 0 76 0 - 4.7-8.7 HG LEU 65 - HB3 LEU 365 far 0 100 0 - 5.4-11.8 QD2 LEU 68 - HB3 LEU 365 far 0 98 0 - 9.1-14.9 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 65 - HB3 LEU 365 far 5 100 5 - 3.5-8.6 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 4.3-8.4 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 5.9-9.2 QD1 LEU 87 - HB3 LEU 365 far 0 93 0 - 6.2-9.4 QD2 LEU 89 - HB3 LEU 365 far 0 90 0 - 6.4-12.2 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 7.7-12.2 QD2 LEU 45 - HB3 LEU 65 far 0 73 0 - 8.6-11.0 QD1 LEU 84 - HB3 LEU 365 far 0 93 0 - 8.8-11.1 Violated in 0 structures by 0.00 A. Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 65 - HB3 LEU 365 far 0 100 0 - 5.0-9.3 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 5.1-9.3 HG2 ARG 44 - HB3 LEU 365 far 0 99 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 181 from c13no.peaks (3.80, 3.80, 60.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 66 + HA ARG 66 OK 100 100 - 100 HA GLU 113 + HA GLU 113 OK 58 58 - 100 Peak 182 from c13no.peaks (1.86, 3.80, 60.81 ppm; 3.15 A): 1 out of 13 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 QB ARG 66 - HA ARG 366 far 3 100 3 - 3.1-7.1 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 3.6-8.2 HG2 GLN 91 - HA ARG 366 far 0 76 0 - 3.9-11.0 QB ARG 66 - HA GLU 113 far 0 58 0 - 5.1-12.2 HB3 PRO 109 - HA GLU 413 far 0 34 0 - 5.1-18.5 HG2 GLN 91 - HA GLU 413 far 0 37 0 - 5.9-12.0 HG LEU 96 - HA GLU 113 far 0 50 0 - 6.5-13.8 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.8-7.9 HG LEU 96 - HA GLU 413 far 0 50 0 - 7.3-13.8 HG2 GLN 91 - HA GLU 113 far 0 37 0 - 7.9-12.9 QB ARG 66 - HA GLU 413 far 0 58 0 - 8.4-12.0 HB2 LYS 80 - HA ARG 366 far 0 96 0 - 8.4-15.6 Violated in 0 structures by 0.00 A. Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 1 out of 17 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 2.4-3.6 3.4=100 QG ARG 66 - HA ARG 366 far 8 100 8 - 3.3-7.9 QB ALA 95 - HA GLU 413 far 0 40 0 - 5.0-8.3 QG ARG 66 - HA GLU 113 far 0 58 0 - 5.7-13.1 QB ALA 95 - HA GLU 113 far 0 40 0 - 5.8-10.5 QB ALA 43 - HA ARG 66 far 0 87 0 - 6.6-9.0 QG ARG 66 - HA GLU 413 far 0 58 0 - 6.9-13.4 QG ARG 74 - HA ARG 66 far 0 100 0 - 7.0-11.0 QG ARG 48 - HA ARG 366 far 0 65 0 - 7.2-15.4 QG ARG 48 - HA ARG 66 far 0 65 0 - 7.2-12.6 QB ALA 43 - HA ARG 366 far 0 87 0 - 7.9-13.4 QG ARG 74 - HA ARG 366 far 0 100 0 - 8.0-13.8 QB ALA 95 - HA ARG 66 far 0 81 0 - 8.4-10.6 QG ARG 48 - HA GLU 413 far 0 31 0 - 9.4-17.5 QB ALA 95 - HA ARG 366 far 0 81 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 1 out of 11 assignments used, quality = 0.92: * HD2 ARG 66 + HA ARG 66 OK 92 100 93 100 3.7-4.9 5.3=70, 1.8/1292=65, 2441/3.0=62, 949/3.6=48...(15) HA CYS 69 - HA ARG 66 poor 15 65 23 - 3.8-6.0 HD2 ARG 66 - HA ARG 366 far 13 100 13 - 2.7-10.5 HB2 PHE 92 - HA GLU 413 far 9 50 18 - 2.8-13.4 HB2 PHE 92 - HA GLU 113 far 5 50 10 - 4.1-9.3 HA CYS 69 - HA ARG 366 far 2 65 3 - 4.9-12.8 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 5.2-15.9 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 6.9-10.8 HD2 ARG 66 - HA GLU 413 far 0 58 0 - 7.2-15.1 HB2 CYS 49 - HA GLU 413 far 0 55 0 - 7.5-20.7 HB2 PHE 92 - HA ARG 366 far 0 95 0 - 9.5-12.9 Violated in 3 structures by 0.05 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 11 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-2.3 2.5=100 HA ARG 66 - QB ARG 366 far 15 100 15 - 3.1-7.1 HA LEU 62 - QB ARG 66 far 8 85 10 - 1.9-6.8 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 4.7-10.2 HA GLU 113 - QB ARG 66 far 0 100 0 - 5.1-12.2 HA LEU 62 - QB ARG 366 far 0 85 0 - 5.4-8.7 HD3 PRO 112 - QB ARG 366 far 0 99 0 - 6.3-12.0 HA LYS 80 - QB ARG 366 far 0 97 0 - 7.4-11.8 HA LYS 80 - QB ARG 66 far 0 97 0 - 8.3-12.9 HA GLU 113 - QB ARG 366 far 0 100 0 - 8.4-12.0 HA3 GLY 94 - QB ARG 366 far 0 96 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 13 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 QG ARG 66 - QB ARG 366 far 10 100 10 - 1.5-8.1 QB ALA 43 - QB ARG 366 far 0 87 0 - 5.6-10.5 QG ARG 48 - QB ARG 366 far 0 65 0 - 5.6-12.1 QG ARG 74 - QB ARG 366 far 0 100 0 - 6.0-11.5 QG ARG 74 - QB ARG 66 far 0 100 0 - 6.5-10.5 QB ALA 43 - QB ARG 66 far 0 87 0 - 7.2-9.5 QB ALA 95 - QB ARG 66 far 0 81 0 - 7.3-10.0 QB ALA 95 - QB ARG 366 far 0 81 0 - 7.9-10.4 QG ARG 48 - QB ARG 66 far 0 65 0 - 8.1-12.3 HG LEU 45 - QB ARG 366 far 0 73 0 - 9.0-17.6 Violated in 0 structures by 0.00 A. Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 1.9-3.1 3.2=100 HD2 ARG 66 - QB ARG 366 far 13 100 13 - 1.8-10.4 HA CYS 69 - QB ARG 366 far 10 65 15 - 2.5-9.6 HA CYS 69 - QB ARG 66 far 0 65 0 - 5.2-7.3 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 6.5-10.8 HB2 PHE 92 - QB ARG 366 far 0 95 0 - 7.0-10.7 HB2 CYS 49 - QB ARG 366 far 0 99 0 - 9.3-16.0 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 14 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 3.5-4.2 1363=96, 1.8/1364=73, 950/3.0=64, 2477/3.6=40...(11) HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 2.5-4.2 3.7=100 HG2 GLU 85 - HA GLU 367 far 16 90 18 - 3.3-14.7 HB2 PRO 58 - HA GLU 360 far 9 72 13 - 3.5-7.9 HG2 GLU 85 - HA GLU 67 far 0 90 0 - 5.3-14.8 HG3 GLU 60 - HA GLU 360 far 0 70 0 - 5.7-11.4 HG2 GLN 101 - HA GLU 360 far 0 91 0 - 6.0-14.2 HB2 PRO 58 - HA GLU 60 far 0 72 0 - 6.6-8.3 HG2 GLU 114 - HA GLU 360 far 0 78 0 - 7.4-15.6 HG2 GLU 76 - HA GLU 367 far 0 95 0 - 8.9-16.3 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 9.5-13.7 HG2 GLU 67 - HA GLU 367 far 0 100 0 - 9.8-15.0 QG GLN 105 - HA GLU 360 far 0 57 0 - 9.9-16.4 HG2 GLU 76 - HA GLU 67 far 0 95 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 4.05 A increased from 3.60 A): 1 out of 25 assignments used, quality = 1.00: * HG3 GLU 67 + HA GLU 67 OK 100 100 100 100 2.7-3.9 1364=100, 1.8/1363=77, 2468/3.0=55, ~950=43...(11) HG3 GLU 85 - HA GLU 367 far 2 100 3 - 4.0-15.6 HG3 GLU 85 - HA GLU 67 far 2 100 3 - 4.1-13.9 HB2 GLN 64 - HA GLU 60 far 1 49 3 - 4.1-8.8 HG3 GLU 113 - HA GLU 360 far 0 47 0 - 4.6-13.5 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 4.9-11.7 HB2 GLN 64 - HA GLU 360 far 0 49 0 - 5.2-13.1 HG2 PRO 58 - HA GLU 360 far 0 89 0 - 5.3-9.0 HB VAL 119 - HA GLU 360 far 0 78 0 - 5.3-12.2 HB2 LEU 89 - HA GLU 367 far 0 96 0 - 5.9-16.1 HG3 GLU 114 - HA GLU 360 far 0 78 0 - 6.2-15.7 HB2 LEU 89 - HA GLU 360 far 0 84 0 - 6.7-13.5 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 6.8-9.2 HG2 PRO 40 - HA GLU 367 far 0 95 0 - 6.8-15.7 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 6.9-9.0 HB2 LEU 89 - HA GLU 67 far 0 96 0 - 7.4-14.2 HG3 GLU 76 - HA GLU 367 far 0 57 0 - 8.4-15.1 HG3 GLU 113 - HA GLU 67 far 0 57 0 - 8.7-18.8 QG GLU 54 - HA GLU 360 far 0 86 0 - 8.8-13.8 HB VAL 119 - HA GLU 60 far 0 78 0 - 9.1-13.8 HG3 GLU 67 - HA GLU 367 far 0 100 0 - 9.5-15.2 HG2 PRO 97 - HA GLU 360 far 0 47 0 - 9.5-13.2 HB2 GLN 64 - HA GLU 367 far 0 60 0 - 9.8-15.7 QG GLU 54 - HA GLU 60 far 0 86 0 - 10.0-13.1 HG3 GLU 76 - HA GLU 67 far 0 57 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 QB GLN 71 - HA LEU 68 far 14 78 18 - 2.9-5.7 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 5.1-9.8 QG GLU 90 - HA LEU 68 far 0 76 0 - 8.6-13.2 HG3 MET 83 - HA LEU 368 far 0 95 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 1 out of 5 assignments used, quality = 0.98: * HG LEU 68 + HA LEU 68 OK 98 100 98 100 2.4-3.8 3.7=100 HB2 GLU 81 - HA LEU 368 far 5 68 8 - 2.5-19.8 HB2 GLU 81 - HA LEU 68 far 0 68 0 - 6.8-20.2 HB2 GLU 41 - HA LEU 368 far 0 96 0 - 7.7-22.0 HB2 GLU 113 - HA LEU 368 far 0 76 0 - 7.8-18.9 Violated in 1 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 A increased from 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 2.9-3.9 3.9=97, 2.1/809=91, 971/2.9=61, ~980=34...(10) QD1 LEU 68 - HA LEU 368 far 0 100 0 - 9.6-15.2 Violated in 3 structures by 0.00 A. Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 1 out of 4 assignments used, quality = 0.98: * QD2 LEU 68 + HA LEU 68 OK 98 100 98 100 1.6-3.3 809=100, 2.1/195=49, 980/2.9=40, ~971=23...(10) HG LEU 65 - HA LEU 68 far 0 98 0 - 6.8-9.2 Violated in 2 structures by 0.02 A. Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 1 out of 5 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.5-3.0 3.0=100 HA ALA 43 - HB2 LEU 68 far 4 83 5 - 4.2-7.2 HA GLU 85 - HB2 LEU 368 far 0 99 0 - 6.8-14.1 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.0-11.1 HA GLU 85 - HB2 LEU 68 far 0 99 0 - 8.5-13.3 Violated in 0 structures by 0.00 A. Peak 198 from c13no.peaks (2.16, 2.16, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 Peak 199 from c13no.peaks (2.04, 2.16, 43.23 ppm; 4.06 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HB2 LEU 368 far 0 68 0 - 5.5-19.6 HB2 GLU 113 - HB2 LEU 368 far 0 76 0 - 7.0-17.1 HB2 GLU 81 - HB2 LEU 68 far 0 68 0 - 7.8-20.5 HB2 GLU 113 - HB2 LEU 68 far 0 76 0 - 8.9-18.2 HB2 GLU 41 - HB2 LEU 68 far 0 96 0 - 9.2-12.0 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 4 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 68 - HB2 LEU 368 far 0 100 0 - 9.1-14.9 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 2.1-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.7-7.9 HG LEU 65 - HB2 LEU 368 far 0 98 0 - 8.6-16.2 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 6 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 lone 7 99 50 13 1.7-4.8 209/3.0=5, 312/2538=4, 186/2538=4 HD3 ARG 44 - HA CYS 369 far 0 99 0 - 6.5-16.3 HB2 CYS 69 - HA CYS 369 far 0 100 0 - 6.8-12.2 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 9.0-12.0 HG2 MET 83 - HA CYS 69 far 0 99 0 - 9.6-12.1 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 6 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 - 6.2-13.1 HG3 GLN 64 - HA CYS 69 far 0 68 0 - 8.5-13.5 HG3 GLN 64 - HA CYS 369 far 0 68 0 - 9.0-17.7 HG2 PRO 112 - HA CYS 369 far 0 63 0 - 9.7-14.4 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 369 far 10 65 15 - 2.6-9.9 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 5.0-8.2 HA CYS 69 - HB2 CYS 369 far 0 100 0 - 6.8-12.2 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 6 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HB2 CYS 369 far 0 100 0 - 5.3-10.8 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 7.4-13.4 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 8.1-11.2 HG3 GLN 64 - HB2 CYS 369 far 0 68 0 - 8.4-14.9 HG2 PRO 112 - HB2 CYS 369 far 0 63 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 5 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.2-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 369 poor 13 65 20 - 1.9-10.6 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 4.9-9.2 HA CYS 69 - HB3 CYS 369 far 0 100 0 - 6.2-13.1 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.6-12.6 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 6 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 8 99 35 22 2.0-6.4 186/188=11, 312/311=8, 203/3.0=3, 200/2549=2 HB2 CYS 69 - HB3 CYS 369 far 0 100 0 - 5.3-10.8 HD3 ARG 44 - HB3 CYS 369 far 0 99 0 - 6.0-15.2 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.5-12.4 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 8.0-11.8 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QG PRO 75 - HA ARG 370 far 10 99 10 - 2.9-6.8 QB ARG 70 - HA ARG 370 far 0 100 0 - 4.0-5.9 QG PRO 75 - HA ARG 70 far 0 99 0 - 4.1-6.8 QB GLU 76 - HA ARG 70 far 0 96 0 - 6.6-9.9 QB GLU 76 - HA ARG 370 far 0 96 0 - 6.9-10.4 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.3-11.3 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.97: * HG3 ARG 70 + HA ARG 70 OK 96 100 98 99 2.3-3.5 3.9=83, 1.8/1193=59, 3.0/1188=30, ~2607=28...(9) ?HB3 LEU 73 + HA ARG 70 OK 32 59 85 64 2.5-4.0 997/314=64 HG3 ARG 70 - HA ARG 370 poor 19 100 28 68 2.6-5.9 3.0/1188=24, 2678/2688=18, 2589=15, 1.8/1193=12...(10) ?HB3 LEU 73 - HA ARG 370 poor 15 59 25 - 2.7-8.5 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 6.9-10.4 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.8-9.0 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.3-10.1 HB2 ARG 44 - HA ARG 370 far 0 68 0 - 8.5-15.0 QB ALA 63 - HA ARG 370 far 0 81 0 - 9.5-10.9 HB3 ARG 78 - HA ARG 370 far 0 100 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.65 A increased from 3.72 A): 2 out of 4 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 1.7-4.6 5.2=74, 3.0/1193=66, 3.0/213=53, 1.8/1188=53...(12) HD2 ARG 70 + HA ARG 370 OK 36 100 43 85 2.9-8.3 1.8/1188=42, 2606/314=30, 2578=23, 3.0/2589=16...(11) HA LEU 73 - HA ARG 370 poor 17 99 25 69 3.7-9.9 ~2582=42, 2584/2.5=13, 2588/4.0=10, 2586/4.0=10...(9) HA LEU 73 - HA ARG 70 far 10 99 10 - 4.6-6.1 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 2.1-2.5 2.5=100 HA ARG 70 - QB ARG 370 far 5 100 5 - 4.0-5.9 Violated in 0 structures by 0.00 A. Peak 216 from c13no.peaks (1.98, 1.98, 30.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 70 + QB ARG 70 OK 100 100 - 100 HB2 GLU 53 + HB2 GLU 53 OK 86 86 - 100 Peak 217 from c13no.peaks (1.53, 1.98, 30.39 ppm; 3.42 A): 1 out of 16 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 ARG 70 - QB ARG 370 far 18 100 18 - 3.0-7.4 ?HB3 LEU 73 - QB ARG 370 poor 16 59 28 - 1.5-6.4 QB ALA 117 - HB2 GLU 353 far 2 85 3 - 2.9-17.6 HB2 ARG 44 - QB ARG 370 far 0 68 0 - 5.6-12.6 HB3 LEU 68 - QB ARG 70 far 0 95 0 - 6.3-7.3 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 6.8-10.8 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 7.5-11.0 HB3 ARG 78 - QB ARG 370 far 0 100 0 - 7.5-10.9 QB ALA 63 - QB ARG 70 far 0 81 0 - 8.1-10.7 QB ALA 63 - QB ARG 370 far 0 81 0 - 8.4-9.9 QB ALA 63 - HB2 GLU 353 far 0 64 0 - 8.4-15.0 QB ALA 63 - HB2 GLU 53 far 0 64 0 - 8.5-13.2 HB3 LEU 68 - QB ARG 370 far 0 95 0 - 8.7-12.0 HB2 LEU 96 - HB2 GLU 53 far 0 74 0 - 8.9-12.7 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 20 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLU 85 - HA GLN 82 poor 11 45 25 - 2.7-4.5 QB GLU 67 - HA GLN 382 far 1 44 3 - 2.7-16.8 QB GLU 67 - HA GLN 71 far 0 85 0 - 4.1-8.8 QG GLU 90 - HA GLN 382 far 0 59 0 - 4.8-18.9 HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.3-7.3 QB GLU 85 - HA GLN 382 far 0 45 0 - 6.3-17.4 QG GLU 90 - HA GLN 82 far 0 59 0 - 6.4-12.9 QB GLU 67 - HA GLN 82 far 0 44 0 - 6.7-16.1 QB GLN 71 - HA GLN 382 far 0 59 0 - 6.9-16.9 HG3 MET 83 - HA GLN 71 far 0 98 0 - 7.1-12.2 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.2-9.7 HG3 MET 83 - HA GLN 371 far 0 98 0 - 7.8-12.9 HG3 MET 83 - HA GLN 382 far 0 56 0 - 7.9-19.5 QB GLU 85 - HA GLN 71 far 0 87 0 - 8.1-13.7 HB3 GLN 64 - HA GLN 382 far 0 59 0 - 8.1-22.2 QB GLU 67 - HA GLN 371 far 0 85 0 - 8.4-13.3 QB GLU 85 - HA GLN 371 far 0 87 0 - 9.1-14.4 HB2 LEU 68 - HA GLN 382 far 0 40 0 - 9.2-20.1 QB GLN 71 - HA GLN 82 far 0 59 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.81 A increased from 3.58 A): 1 out of 5 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.3-3.8 1355=100, 271/2.9=65, 1.8/1348=49, ~272=38...(7) HG2 GLN 71 - HA GLN 382 far 0 59 0 - 6.6-18.6 HA ARG 44 - HA GLN 71 far 0 65 0 - 7.3-10.0 HG2 GLN 71 - HA GLN 82 far 0 59 0 - 9.3-16.5 HG2 GLN 64 - HA GLN 382 far 0 43 0 - 10.0-22.4 Violated in 1 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 19 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.3 2.5=100 HA PRO 112 - HB3 GLN 364 far 5 91 5 - 2.4-16.7 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 4.2-8.7 HB3 SER 111 - HB3 GLN 364 far 0 79 0 - 4.8-22.2 HD2 PRO 75 - QB GLN 371 far 0 81 0 - 5.0-10.8 HA GLN 59 - HB3 GLN 364 far 0 63 0 - 5.3-14.0 HA PHE 92 - HB3 GLN 364 far 0 80 0 - 5.5-12.4 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 6.0-13.4 HB3 SER 79 - QB GLN 371 far 0 87 0 - 6.6-17.2 HA GLN 82 - QB GLN 371 far 0 68 0 - 6.9-16.9 HA ARG 46 - HB3 GLN 364 far 0 90 0 - 7.7-21.9 HA ARG 46 - QB GLN 71 far 0 100 0 - 7.8-12.0 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 7.8-10.8 HA GLN 82 - HB3 GLN 364 far 0 56 0 - 8.1-22.2 HA GLN 91 - HB3 GLN 64 far 0 87 0 - 8.2-12.2 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 8.2-12.4 HA GLN 91 - HB3 GLN 364 far 0 87 0 - 9.0-14.8 HA GLN 82 - QB GLN 71 far 0 68 0 - 9.4-15.7 HB3 SER 79 - QB GLN 71 far 0 87 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 223 from c13no.peaks (2.14, 2.14, 28.91 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB GLN 71 + QB GLN 71 OK 100 100 - 100 HB3 GLN 64 + HB3 GLN 64 OK 91 91 - 100 Peak 224 from c13no.peaks (2.71, 2.14, 28.91 ppm; 3.36 A): 2 out of 9 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 2.2-3.0 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 4.5-8.5 HA ARG 44 - HB3 GLN 364 far 0 54 0 - 6.8-17.1 HG2 GLN 64 - HB3 GLN 364 far 0 70 0 - 7.6-15.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 7.9-12.3 HA ARG 44 - HB3 GLN 64 far 0 54 0 - 8.2-12.2 HA ARG 44 - QB GLN 371 far 0 65 0 - 9.1-16.0 HG2 GLN 64 - QB GLN 71 far 0 83 0 - 9.7-14.4 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.3-2.4 3.0=100 QB PRO 40 + HA TRP 72 OK 27 65 83 49 2.3-4.9 1567/4.6=24, 230/3.0=13, ~10=10, 251/6.4=10 HD3 ARG 78 - HA TRP 72 far 0 98 0 - 5.9-12.6 HA ARG 44 - HA TRP 72 far 0 57 0 - 6.6-9.5 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 7.6-13.4 QB PRO 40 - HA TRP 372 far 0 65 0 - 9.7-16.6 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.5-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 QB PRO 40 + HB2 TRP 72 OK 24 65 73 51 2.7-4.9 220/3.9=26, 251/5.3=12, ~10=12, 227/3.0=11 HA ARG 44 - HB2 TRP 72 far 0 57 0 - 4.3-6.9 HD3 ARG 78 - HB2 TRP 72 far 0 98 0 - 8.0-14.5 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.2-13.7 QB PRO 40 - HB2 TRP 372 far 0 65 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.3-2.4 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-2.6 2.9=100 ?HB3 LEU 73 + HA LEU 73 OK 87 92 100 95 2.3-2.9 752/3.0=42, 998/3.6=37, 1920/4.1=33, 1910/4.3=33...(8) HB2 LEU 73 - HA LEU 373 far 0 100 0 - 7.4-12.7 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 2.8-4.2 4.3=93, 3.0/2650=65, 1936/3.0=57, 4122/2648=51...(35) ?HB3 LEU 73 + HA LEU 73 OK 96 98 100 98 2.3-2.9 754/3.0=72, 2634/6.1=39, 2636/6.1=39, 1931/4.1=38...(8) HG LEU 73 - HA LEU 373 far 0 100 0 - 5.8-10.4 QD1 LEU 89 - HA LEU 73 far 0 73 0 - 9.1-12.6 Violated in 0 structures by 0.00 A. Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 1.8-3.7 4.1=100 ?HB3 LEU 73 + HA LEU 73 OK 25 39 100 64 2.3-2.9 755/3.0=19, 1777/4.1=12, 261/8.8=11, 283/6.3=10...(9) QD1 LEU 73 - HA LEU 373 poor 15 100 25 61 4.1-7.9 1930/4.0=26, 1929/3.6=19, 1895/3.0=13, 1915/3.6=10...(8) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.31 A increased from 3.45 A): 1 out of 2 assignments used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.6-4.1 4.1=100 QD2 LEU 73 - HA LEU 373 far 0 99 0 - 5.1-8.8 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 4 out of 8 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-2.6 2.9=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.3-2.9 235=46, 3.0/752=44, 3.6/998=39, 4.3/1910=36...(8) HD2 ARG 70 + HB2 LEU 373 OK 54 99 60 90 2.8-6.7 ~2582=46, 2606/4.6=25, 1899/1.8=20, 1922/3.1=18...(18) HD2 ARG 70 +?HB3 LEU 373 OK 28 89 48 65 3.2-5.7 3.2/2582=38, 2606/998=20, 1914/1910=10, 1922/1920=9...(7) HD2 ARG 70 -?HB3 LEU 73 poor 18 89 20 - 2.6-8.4 HD2 ARG 70 - HB2 LEU 73 far 10 99 10 - 2.9-9.6 HA LEU 73 - HB2 LEU 373 far 0 100 0 - 7.4-12.7 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 2.3-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 94 98 100 96 1.8-1.8 754/4.0=59, 1931/3.1=41, 236/2.9=39, 4277/3.1=32...(8) HG LEU 73 +?HB3 LEU 73 OK 86 92 100 94 2.3-3.0 1910=44, 2.1/1920=39, 2.1/243=38, 1936/752=31...(8) HG LEU 73 -?HB3 LEU 373 far 5 92 5 - 3.9-9.4 HG LEU 73 - HB2 LEU 373 far 0 100 0 - 4.8-10.0 QD1 LEU 89 - HB2 LEU 73 far 0 73 0 - 7.7-11.2 Violated in 0 structures by 0.00 A. Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 4 out of 8 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 87 92 100 95 2.0-3.2 1920=41, 2.1/1910=40, 2.1/243=39, 1928/752=33...(10) QD1 LEU 73 + HB2 LEU 373 OK 25 100 33 77 3.0-7.2 1930/3.1=26, ~1930=16, 1895/1.8=14, 1929/4.6=13...(15) ?HB3 LEU 73 + HB2 LEU 73 OK 21 39 100 54 1.8-1.8 755/4.0=15, 237/2.9=14, 1777/3.1=13, 1915/3.0=11...(8) QD1 LEU 73 -?HB3 LEU 373 poor 10 92 45 24 2.8-6.9 1929/998=10, 1915/1910=5, 1920=3, 237/235=3...(6) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 7.3-10.5 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 1.9-2.7 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 84 89 100 94 2.0-3.1 2.1/1910=43, 2.1/1920=40, 1789/752=36, 4.1/235=35...(10) QD2 LEU 73 - HB2 LEU 373 far 17 99 18 - 4.1-8.3 QD2 LEU 73 -?HB3 LEU 373 poor 6 89 28 26 2.9-7.8 1930/1920=16, 1790/998=6, 2.1/242=4, 6.9/2679=1 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 - 7.4-9.8 HG3 PRO 40 - HA PRO 75 far 0 78 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 1 out of 9 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB ARG 70 - HA PRO 375 far 2 99 3 - 4.2-10.6 QB GLU 76 - HA PRO 75 far 0 100 0 - 5.2-5.4 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.6-9.2 QG PRO 75 - HA PRO 375 far 0 100 0 - 6.2-8.1 QB GLU 76 - HA PRO 375 far 0 100 0 - 6.7-8.4 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 6.7-9.7 QB GLN 82 - HA PRO 75 far 0 96 0 - 7.2-9.9 QB GLN 82 - HA PRO 375 far 0 96 0 - 7.8-17.2 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 - 7.4-9.8 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 ARG 70 - QB PRO 375 far 5 99 5 - 2.2-8.4 QB GLU 76 - QB PRO 75 far 0 100 0 - 3.6-4.3 QB ARG 70 - QB PRO 75 far 0 99 0 - 4.4-8.0 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 5.1-8.8 QB GLN 82 - QB PRO 375 far 0 96 0 - 5.5-14.9 QG PRO 75 - QB PRO 375 far 0 100 0 - 5.9-7.4 QB GLU 76 - QB PRO 375 far 0 100 0 - 6.8-8.5 QB GLN 82 - QB PRO 75 far 0 96 0 - 6.9-9.5 HB2 GLU 81 - QB PRO 375 far 0 65 0 - 9.3-16.6 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 8 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.1-2.3 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.0-4.2 QB GLU 76 - HA GLU 376 far 0 100 0 - 5.8-9.0 QG PRO 75 - HA GLU 376 far 0 100 0 - 6.7-9.6 QB ARG 70 - HA GLU 376 far 0 96 0 - 7.0-10.9 QB ARG 70 - HA GLU 76 far 0 96 0 - 8.7-11.5 QB GLN 82 - HA GLU 376 far 0 99 0 - 9.3-17.6 HB2 GLU 81 - HA GLU 76 far 0 76 0 - 9.7-13.1 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 2.1-2.3 2.5=100 HA3 GLY 39 - QB GLU 76 far 0 87 0 - 4.5-18.2 HA GLU 76 - QB GLU 376 far 0 100 0 - 5.8-9.0 HA GLU 67 - QB GLU 376 far 0 85 0 - 8.2-12.9 HA GLU 67 - QB GLU 76 far 0 85 0 - 9.1-14.4 Violated in 0 structures by 0.00 A. Peak 260 from c13no.peaks (1.99, 1.99, 28.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 76 + QB GLU 76 OK 100 100 - 100 Peak 262 from c13no.peaks (4.42, 4.42, 62.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 77 + HA VAL 77 OK 100 100 - 100 Peak 263 from c13no.peaks (2.19, 4.42, 62.23 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.2-3.0 3.0=100 HB VAL 77 - HA VAL 377 far 0 100 0 - 5.6-9.7 HB2 MET 83 - HA VAL 77 far 0 60 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.0-2.8 672=100, 2763/2.9=31, 2764/3.6=29, ~1737=18...(12) QG2 VAL 77 + HA VAL 77 OK 88 89 100 99 2.1-3.1 3.2=84, 2.1/672=63, 1737/2.9=31, 1738/3.6=26...(12) QG1 VAL 77 - HA VAL 377 far 0 100 0 - 3.9-6.4 QG2 VAL 77 - HA VAL 377 far 0 89 0 - 5.3-8.0 QD2 LEU 86 - HA VAL 77 far 0 95 0 - 9.6-13.5 Violated in 0 structures by 0.00 A. Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 99 100 100 99 2.1-3.1 3.2=84, 2.1/672=63, 1737/2.9=35, 1738/3.6=30...(12) QG1 VAL 77 + HA VAL 77 OK 87 89 100 98 2.0-2.8 672=89, 2763/2.9=27, 2764/3.6=26, ~1737=18...(12) QG1 VAL 77 - HA VAL 377 far 0 89 0 - 3.9-6.4 QG2 VAL 77 - HA VAL 377 far 0 100 0 - 5.3-8.0 QD2 LEU 86 - HA VAL 77 far 0 100 0 - 9.6-13.5 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 - 5.6-9.7 HA SER 79 - HB VAL 77 far 0 83 0 - 7.1-9.2 HB2 SER 79 - HB VAL 77 far 0 83 0 - 7.1-10.9 HA SER 79 - HB VAL 377 far 0 83 0 - 8.7-14.9 HB2 SER 79 - HB VAL 377 far 0 83 0 - 9.6-16.3 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 7 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 - 3.5-6.2 QG2 VAL 77 - HB VAL 377 far 0 89 0 - 5.5-8.2 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 7.6-12.4 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 7 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 - 3.5-6.2 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.5-8.2 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.6-12.4 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 3 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-2.6 3.0=100 HB2 ARG 78 - HA ARG 378 far 0 100 0 - 9.6-17.5 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.79 A increased from 3.56 A): 2 out of 11 assignments used, quality = 1.00: * HG2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-3.8 3.8=98, 2830/3.6=41, 3.0/273=40, ~2831=30...(11) QE MET 83 + HA ARG 78 OK 64 100 65 99 3.3-4.8 1645/3.0=74, 1647/2.9=61, 1034/3.6=36, 277/3.0=27...(16) QD LYS 80 - HA ARG 78 far 0 65 0 - 5.3-8.3 QD LYS 80 - HA ARG 378 far 0 65 0 - 6.2-15.9 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 6.2-8.0 HB3 ARG 74 - HA ARG 378 far 0 60 0 - 8.3-11.8 QE MET 83 - HA ARG 378 far 0 100 0 - 8.3-12.6 HG2 ARG 78 - HA ARG 378 far 0 100 0 - 8.3-16.3 HG2 ARG 70 - HA ARG 378 far 0 73 0 - 9.3-13.3 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.6-11.3 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 = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.0-4.7 5.4=72, 1020/2.9=61, 3.0/272=51, 2839/3.6=50...(10) HE2 LYS 80 - HA ARG 78 far 4 87 5 - 4.8-9.1 HD2 ARG 78 - HA ARG 378 far 0 100 0 - 7.6-17.8 HE2 LYS 80 - HA ARG 378 far 0 87 0 - 8.6-19.7 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 1.9-4.8 5.4=100 HD3 ARG 78 - HA ARG 378 far 0 100 0 - 9.1-18.6 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 78 - HB2 ARG 378 far 0 100 0 - 9.6-17.5 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 14 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 QE MET 83 + HB2 ARG 78 OK 100 100 100 100 2.1-3.6 1645/1.8=97, 1647/4.1=49, 1642/3.5=39, 3.3/2780=33...(16) QD LYS 80 - HB2 ARG 378 far 2 65 3 - 3.8-15.9 QD LYS 80 - HB2 ARG 78 far 0 65 0 - 5.9-9.0 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 6.0-8.4 HB3 ARG 74 - HB2 ARG 378 far 0 60 0 - 7.8-12.3 QE MET 83 - HB2 ARG 378 far 0 100 0 - 8.2-12.6 HG2 ARG 70 - HB2 ARG 378 far 0 73 0 - 8.3-12.4 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.7-10.8 QB LEU 84 - HB2 ARG 378 far 0 95 0 - 8.8-14.4 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 9.0-14.0 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 9.6-12.3 HG2 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.9-16.8 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 2.0-3.5 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 15 87 18 - 5.3-9.6 HE2 LYS 80 - HB2 ARG 378 far 0 87 0 - 6.4-20.0 HD2 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.0-18.7 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 HB3 TRP 72 - HB2 ARG 78 far 0 98 0 - 8.5-11.6 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 QB ARG 66 - HA LYS 380 far 0 96 0 - 7.4-11.8 QB ARG 66 - HA LYS 80 far 0 96 0 - 8.3-12.9 HB2 LYS 80 - HA LYS 380 far 0 100 0 - 8.9-17.3 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.95: * HG2 LYS 80 + HA LYS 80 OK 95 100 95 100 2.9-3.7 3.7=100 QB ALA 43 - HA LYS 380 far 0 95 0 - 7.0-14.9 QB ALA 43 - HA LYS 80 far 0 95 0 - 7.1-14.2 HG2 LYS 80 - HA LYS 380 far 0 100 0 - 8.7-18.1 Violated in 4 structures by 0.05 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.16 A increased from 3.70 A): 1 out of 12 assignments used, quality = 0.95: * QD LYS 80 + HA LYS 80 OK 95 100 95 100 2.0-4.5 741=87, 2.5/285=55, 2.5/731=53, 2896/3.6=44...(14) QB LEU 84 - HA LYS 80 far 9 93 10 - 4.1-7.3 QB LEU 84 - HA LYS 380 far 0 93 0 - 5.1-11.7 HG2 ARG 70 - HA LYS 380 far 0 100 0 - 5.6-11.1 HG2 ARG 70 - HA LYS 80 far 0 100 0 - 5.9-9.4 HG2 ARG 78 - HA LYS 380 far 0 65 0 - 6.1-15.4 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 6.9-8.7 HB2 LEU 86 - HA LYS 380 far 0 76 0 - 7.8-16.6 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 8.1-13.4 QD LYS 80 - HA LYS 380 far 0 100 0 - 8.4-15.9 Violated in 4 structures by 0.04 A. Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 1 out of 4 assignments used, quality = 0.95: * HE2 LYS 80 + HA LYS 80 OK 95 100 95 100 1.9-5.0 727=100, 2.5/284=81, 1.8/731=76, 2868/3.0=70...(15) HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.3-9.4 HD2 ARG 78 - HA LYS 380 far 0 87 0 - 8.0-16.6 HD2 ARG 66 - HA LYS 380 far 0 99 0 - 9.1-15.9 Violated in 2 structures by 0.02 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 HA LEU 84 - HB2 LYS 380 far 5 65 8 - 4.5-14.4 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.2-10.1 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.4-15.6 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 8.9-17.3 Violated in 0 structures by 0.00 A. Peak 287 from c13no.peaks (1.87, 1.87, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 Peak 288 from c13no.peaks (1.62, 1.87, 33.50 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 43 - HB2 LYS 380 far 0 95 0 - 6.3-15.8 QB ALA 43 - HB2 LYS 80 far 0 95 0 - 6.7-16.0 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.37 A increased from 3.17 A): 1 out of 12 assignments used, quality = 1.00: * QD LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.0-3.3 3.3=100 QB LEU 84 - HB2 LYS 380 far 0 93 0 - 4.5-13.2 QB LEU 84 - HB2 LYS 80 far 0 93 0 - 4.6-8.4 HG2 ARG 70 - HB2 LYS 380 far 0 100 0 - 5.2-10.5 HG2 ARG 78 - HB2 LYS 380 far 0 65 0 - 5.6-15.5 HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 6.9-11.4 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 7.8-10.8 HB2 LEU 86 - HB2 LYS 380 far 0 76 0 - 8.6-17.7 QD LYS 80 - HB2 LYS 380 far 0 100 0 - 9.2-17.6 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 9.8-14.8 Violated in 1 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 2.0-4.8 4.8=100 HD2 ARG 78 - HB2 LYS 380 far 0 87 0 - 6.2-15.8 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 7.8-11.3 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 9.4-18.3 HE2 LYS 80 - HB2 LYS 380 far 0 100 0 - 9.5-19.5 HD2 ARG 66 - HB2 LYS 380 far 0 99 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 9 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.7 3.0=100 QG PRO 75 - HA GLU 81 far 0 65 0 - 4.7-8.8 QB GLN 82 - HA GLU 81 far 0 92 0 - 4.8-5.5 QB GLN 82 - HA GLU 381 far 0 92 0 - 5.0-19.5 HG LEU 68 - HA GLU 381 far 0 68 0 - 6.1-19.9 QG PRO 75 - HA GLU 381 far 0 65 0 - 6.3-13.2 QB GLU 76 - HA GLU 81 far 0 76 0 - 8.2-11.6 HB2 GLU 81 - HA GLU 381 far 0 100 0 - 8.3-23.4 QB GLU 76 - HA GLU 381 far 0 76 0 - 9.5-14.8 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 7 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.2-2.7 3.0=100 HB2 ARG 74 - HA GLU 81 far 4 87 5 - 3.4-12.9 HB2 ARG 74 - HA GLU 381 far 0 87 0 - 7.1-14.3 HB3 GLU 81 - HA GLU 381 far 0 100 0 - 7.4-23.3 QB ARG 46 - HA GLU 381 far 0 92 0 - 8.0-20.9 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.2-20.9 HB2 LEU 65 - HA GLU 381 far 0 99 0 - 9.9-16.5 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.97 A increased from 3.73 A): 1 out of 7 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 3.4-4.2 3.8=100 HG2 GLU 85 - HA GLU 81 far 3 65 5 - 3.6-6.7 QG GLN 82 - HA GLU 81 far 0 63 0 - 4.4-5.5 HG2 GLU 85 - HA GLU 381 far 0 65 0 - 5.4-19.5 QG GLN 82 - HA GLU 381 far 0 63 0 - 6.2-19.0 HG2 GLU 76 - HA GLU 81 far 0 57 0 - 9.8-14.6 HG2 GLU 81 - HA GLU 381 far 0 100 0 - 10.0-22.8 Violated in 4 structures by 0.04 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 2.2-2.7 3.0=100 HD3 PRO 58 - HB3 GLU 60 far 4 81 5 - 3.6-7.6 HD3 PRO 112 - HB2 GLU 413 far 0 37 0 - 4.4-16.5 HD3 PRO 58 - HB3 GLU 360 far 0 81 0 - 4.7-10.2 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-6.5 HD2 PRO 97 - HB3 GLU 360 far 0 86 0 - 5.9-10.2 HA2 GLY 110 - HB2 GLU 413 far 0 57 0 - 6.1-22.9 HD3 PRO 112 - HB3 GLU 360 far 0 60 0 - 6.1-15.5 HA ARG 48 - HB3 GLU 360 far 0 97 0 - 6.5-13.0 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 6.8-11.2 HA ARG 48 - HB3 GLU 60 far 0 97 0 - 6.9-16.6 HA GLU 54 - HB3 GLU 360 far 0 97 0 - 7.8-13.5 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 8.0-14.9 HD2 PRO 97 - HB3 GLU 60 far 0 86 0 - 8.2-12.1 HA GLU 81 - HB2 GLU 381 far 0 100 0 - 8.3-23.4 HA2 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.5-10.5 HD3 PRO 58 - HB2 GLU 113 far 0 52 0 - 8.8-14.2 HA ARG 48 - HB2 GLU 413 far 0 67 0 - 8.8-18.7 HD3 PRO 58 - HB2 GLU 413 far 0 52 0 - 9.0-15.8 HD3 PRO 98 - HB3 GLU 360 far 0 97 0 - 9.4-15.3 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 30 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 413 far 0 63 0 - 3.3-17.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 4.3-14.2 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 4.6-15.0 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 5.6-15.1 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 5.7-12.5 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.7-14.4 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 6.3-16.0 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 6.5-13.0 QB ARG 46 - HB2 GLU 413 far 0 56 0 - 6.6-19.1 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 6.7-13.0 HB3 GLN 101 - HB3 GLU 360 far 0 92 0 - 6.9-16.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 7.1-14.8 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.1-9.9 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.4-18.7 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 7.9-22.3 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 7.9-20.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 7.9-21.3 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.3-25.3 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.4-14.6 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 8.5-16.5 QB ARG 46 - HB3 GLU 60 far 0 86 0 - 8.6-18.4 HG LEU 122 - HB3 GLU 360 far 0 96 0 - 8.6-16.2 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 8.9-15.2 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 9.0-19.7 HB3 GLN 101 - HB3 GLU 60 far 0 92 0 - 9.3-16.8 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 9.4-18.2 QB ARG 46 - HB3 GLU 360 far 0 86 0 - 9.7-17.7 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 3.00 A increased from 2.82 A): 2 out of 22 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 60 + HB3 GLU 60 OK 91 92 100 99 2.2-3.0 3.0=99, 2245/2251=22, 2231/2233=21, ~2460=15...(8) QG GLN 82 - HB2 GLU 81 far 5 63 8 - 3.0-6.1 HG2 GLU 85 - HB2 GLU 81 far 2 65 3 - 1.9-6.7 HG2 GLU 60 - HB2 GLU 413 far 2 61 3 - 3.2-16.0 HB2 PRO 58 - HB3 GLU 360 far 0 68 0 - 3.3-6.9 HG2 GLU 60 - HB3 GLU 360 far 0 92 0 - 4.0-11.9 HG2 GLU 85 - HB2 GLU 381 far 0 65 0 - 4.5-21.5 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 5.1-8.0 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 5.4-9.5 HG2 GLU 114 - HB2 GLU 413 far 0 37 0 - 5.7-21.4 QG GLN 105 - HB2 GLU 413 far 0 53 0 - 6.7-20.6 HG2 GLU 114 - HB3 GLU 360 far 0 60 0 - 6.7-18.0 QG GLN 82 - HB2 GLU 381 far 0 63 0 - 6.8-21.2 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 6.8-11.7 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 7.9-13.6 QG GLN 105 - HB3 GLU 360 far 0 83 0 - 8.1-17.2 HG2 GLU 60 - HB2 GLU 113 far 0 61 0 - 8.8-15.3 QG GLN 107 - HB2 GLU 413 far 0 47 0 - 8.9-22.2 QG GLN 107 - HB3 GLU 360 far 0 75 0 - 9.2-18.6 HB2 PRO 58 - HB2 GLU 413 far 0 42 0 - 9.5-12.5 HG2 GLU 81 - HB2 GLU 381 far 0 100 0 - 9.5-24.9 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 2.2-2.7 3.0=100 HA GLU 81 - HB2 ARG 74 far 13 86 15 - 3.4-12.9 HD3 PRO 112 - HB3 GLU 413 far 0 25 0 - 4.3-17.2 HA2 GLY 110 - HB3 GLU 413 far 0 40 0 - 5.7-23.6 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 6.1-7.4 HA GLU 81 - HB2 ARG 374 far 0 86 0 - 7.1-14.3 HA GLU 81 - HB3 GLU 381 far 0 100 0 - 7.4-23.3 HA ARG 48 - HB3 GLU 413 far 0 47 0 - 7.5-19.2 HD3 PRO 58 - HB3 GLU 413 far 0 36 0 - 8.3-14.7 HD3 PRO 58 - HB3 GLU 113 far 0 36 0 - 8.6-14.2 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 8.7-14.9 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 8.8-12.0 HA2 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.2-11.0 HA GLU 54 - HB3 GLU 413 far 0 47 0 - 9.4-20.1 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 29 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 374 far 6 59 10 - 2.5-8.4 QG PRO 75 - HB2 ARG 374 far 0 50 0 - 3.2-5.7 HB2 PRO 109 - HB3 GLU 413 far 0 30 0 - 3.4-21.8 HG LEU 93 - HB3 GLU 413 far 0 37 0 - 3.5-19.8 HG LEU 68 - HB3 GLU 381 far 0 68 0 - 4.1-22.2 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 4.6-15.0 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.7-6.1 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.0-5.8 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 5.3-6.8 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 5.4-12.7 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 5.5-21.4 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 5.7-10.1 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.7-14.4 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.0-9.0 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 7.3-19.9 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.4-18.7 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 7.7-14.3 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 8.1-14.4 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.3-25.3 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 8.5-16.5 HG LEU 68 - HB3 GLU 81 far 0 68 0 - 8.8-21.4 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 8.9-15.2 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 9.5-12.2 QB GLU 54 - HB3 GLU 413 far 0 47 0 - 9.8-20.3 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.9-16.0 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 9.9-20.4 HB3 PRO 98 - HB3 GLU 413 far 0 27 0 - 9.9-22.0 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 21 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 GLU 60 - HB3 GLU 413 far 1 43 3 - 3.3-16.2 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 3.6-8.1 HG2 GLU 85 - HB3 GLU 381 far 0 65 0 - 4.1-21.7 HG2 GLU 114 - HB3 GLU 413 far 0 25 0 - 4.2-21.9 QG GLN 82 - HB3 GLU 81 far 0 63 0 - 4.5-6.2 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 4.7-7.8 HG2 GLU 76 - HB2 ARG 374 far 0 43 0 - 4.8-11.3 QG GLN 82 - HB2 ARG 74 far 0 48 0 - 5.0-11.6 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 5.2-7.6 QG GLN 82 - HB3 GLU 381 far 0 63 0 - 5.4-20.6 QG GLN 105 - HB3 GLU 413 far 0 37 0 - 5.9-20.7 HG2 GLU 81 - HB2 ARG 74 far 0 86 0 - 6.1-13.4 HG2 GLU 85 - HB2 ARG 74 far 0 50 0 - 6.4-13.2 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.2-11.3 QG GLN 107 - HB3 GLU 413 far 0 32 0 - 7.5-22.4 HB2 PRO 58 - HB3 GLU 413 far 0 28 0 - 7.9-12.9 HG2 GLU 60 - HB3 GLU 113 far 0 43 0 - 8.1-16.1 HG2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.5-24.6 HG2 GLU 85 - HB3 GLU 113 far 0 25 0 - 9.5-14.2 HG2 GLU 81 - HB2 ARG 374 far 0 86 0 - 9.9-15.5 Violated in 0 structures by 0.00 A. Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 82 + HA GLN 82 OK 100 100 - 100 HA LEU 89 + HA LEU 89 OK 67 67 - 100 HA GLN 71 + HA GLN 71 OK 33 33 - 100 Peak 304 from c13no.peaks (2.00, 3.95, 58.89 ppm; 3.46 A): 1 out of 29 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.1-2.2 2.5=100 QG PRO 75 - HA GLN 71 poor 15 53 28 - 1.4-8.6 QB ARG 70 - HA GLN 71 far 6 43 15 - 3.6-4.3 HB2 GLU 113 - HA LEU 389 far 2 66 3 - 3.6-16.2 QG PRO 75 - HA GLN 371 lone 0 53 45 0 1.7-8.5 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 3.8-5.7 QB GLU 76 - HA GLN 371 far 0 56 0 - 4.2-11.2 HB2 GLU 81 - HA GLN 71 far 0 49 0 - 4.7-18.0 QB GLU 76 - HA GLN 71 far 0 56 0 - 4.9-10.6 HB2 GLU 81 - HA GLN 371 far 0 49 0 - 5.2-18.7 HG LEU 93 - HA LEU 89 far 0 82 0 - 5.3-9.3 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 5.8-9.6 QB ARG 70 - HA GLN 82 far 0 83 0 - 5.8-12.0 HG LEU 93 - HA LEU 389 far 0 82 0 - 5.8-20.6 HB2 GLU 81 - HA GLN 382 far 0 92 0 - 6.0-22.9 HB3 GLU 60 - HA LEU 389 far 0 81 0 - 6.1-13.8 QB ARG 70 - HA GLN 382 far 0 83 0 - 6.3-12.5 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 7.2-10.1 QB ARG 70 - HA GLN 371 far 0 43 0 - 7.3-8.6 QB GLN 82 - HA GLN 382 far 0 100 0 - 8.0-20.5 QB GLN 82 - HA GLN 71 far 0 59 0 - 8.2-15.1 QG PRO 75 - HA GLN 382 far 0 96 0 - 8.2-13.9 QB GLN 82 - HA LEU 89 far 0 83 0 - 8.4-13.2 QB GLN 82 - HA GLN 371 far 0 59 0 - 8.5-16.9 QB ARG 70 - HA LEU 89 far 0 62 0 - 8.6-12.0 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 8.6-14.9 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.7-10.7 QB ARG 70 - HA LEU 389 far 0 62 0 - 9.6-14.3 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.38 A increased from 3.18 A): 2 out of 19 assignments used, quality = 1.00: * QG GLN 82 + HA GLN 82 OK 100 100 100 100 2.6-3.4 3.3=100 HG3 GLN 71 + HA GLN 71 OK 28 59 50 96 2.2-3.9 3.9=63, 272/2.9=48, 1.8/1355=41, ~271=30...(6) HG2 GLU 81 - HA GLN 82 far 6 63 10 - 3.5-6.2 HG2 GLU 113 - HA LEU 389 far 5 62 8 - 2.0-14.2 QB GLU 90 - HA LEU 389 far 4 49 8 - 2.3-16.2 QB GLU 90 - HA LEU 89 far 0 49 0 - 4.8-5.4 QB GLU 90 - HA GLN 382 far 0 68 0 - 5.4-17.0 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 5.4-9.7 HG2 GLU 81 - HA GLN 71 far 0 30 0 - 5.8-17.4 HG3 GLN 59 - HA LEU 389 far 0 82 0 - 5.9-13.1 HG2 GLU 81 - HA GLN 371 far 0 30 0 - 6.2-19.4 HG2 GLU 81 - HA GLN 382 far 0 63 0 - 7.5-23.2 QG GLN 82 - HA GLN 71 far 0 59 0 - 7.6-14.0 QG GLN 82 - HA GLN 371 far 0 59 0 - 7.7-16.9 QB GLU 90 - HA GLN 82 far 0 68 0 - 7.8-12.2 HG3 GLN 71 - HA GLN 382 far 0 100 0 - 8.1-19.7 HG3 GLN 71 - HA GLN 82 far 0 100 0 - 8.8-16.9 QG GLN 82 - HA GLN 382 far 0 100 0 - 9.1-20.1 HG3 GLN 59 - HA LEU 89 far 0 82 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLN 82 - QB GLN 382 far 0 100 0 - 8.0-20.5 HA GLN 71 - QB GLN 82 far 0 68 0 - 8.2-15.1 HA LEU 89 - QB GLN 82 far 0 89 0 - 8.4-13.2 HA GLN 71 - QB GLN 382 far 0 68 0 - 8.5-16.9 HA GLN 91 - QB GLN 382 far 0 89 0 - 8.7-19.0 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 9 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.1 2.1=100 HG2 GLU 81 - QB GLN 82 poor 16 63 25 - 3.1-5.7 QB GLU 90 - QB GLN 382 far 0 68 0 - 5.6-16.8 HG2 GLU 81 - QB GLN 382 far 0 63 0 - 7.3-22.0 QB GLU 90 - QB GLN 82 far 0 68 0 - 7.5-11.7 HG3 GLN 71 - QB GLN 82 far 0 100 0 - 8.1-15.9 HG3 GLN 71 - QB GLN 382 far 0 100 0 - 8.4-18.9 QG GLN 82 - QB GLN 382 far 0 100 0 - 8.9-19.1 HG2 GLU 113 - QB GLN 82 far 0 83 0 - 9.8-16.1 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 6 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.5-3.0 3.0=100 HG3 GLU 81 - HA MET 383 far 0 100 0 - 4.2-19.6 HG3 GLU 81 - HA MET 83 far 0 100 0 - 5.0-8.7 HB VAL 77 - HA MET 83 far 0 60 0 - 7.1-12.2 HB2 MET 83 - HA MET 383 far 0 100 0 - 7.2-15.2 HG3 GLU 41 - HA MET 83 far 0 68 0 - 9.0-13.5 Violated in 0 structures by 0.00 A. Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.1-3.5 3.8=100 HD3 ARG 44 - HA MET 83 far 0 95 0 - 6.6-10.5 HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.1-9.9 HG2 MET 83 - HA MET 383 far 0 100 0 - 8.7-16.9 HB2 CYS 69 - HA MET 383 far 0 99 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.5-3.0 3.0=100 HA MET 83 - HB2 MET 383 far 0 100 0 - 7.2-15.2 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 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 6.8-10.0 HD3 ARG 44 - HB2 MET 83 far 0 95 0 - 7.2-10.6 HG2 MET 83 - HB2 MET 383 far 0 100 0 - 7.2-15.2 HB2 CYS 69 - HB2 MET 383 far 0 99 0 - 8.8-13.2 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 14 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 13 100 28 48 1.7-7.4 319=11, 4272/3123=10, 3114/3124=6, 2939/1923=5...(15) HG2 ARG 70 - HA LEU 84 far 5 97 5 - 1.4-6.5 HG2 ARG 70 - HA LEU 384 far 5 97 5 - 3.4-8.7 ?HB3 LEU 73 - HA LEU 84 far 4 28 15 - 2.6-4.7 HB2 LEU 86 - HA LEU 384 far 0 98 0 - 4.0-12.6 QE MET 83 - HA LEU 84 far 0 87 0 - 4.6-5.8 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 5.2-7.0 QD LYS 80 - HA LEU 384 far 0 93 0 - 5.3-14.1 QE MET 83 - HA LEU 384 far 0 87 0 - 6.4-9.6 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.3-10.4 HG LEU 89 - HA LEU 84 far 0 73 0 - 8.6-10.6 HG2 ARG 78 - HA LEU 84 far 0 95 0 - 9.3-11.8 Violated in 0 structures by 0.00 A. Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 4.12 A increased from 3.30 A): 2 out of 12 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 3.0-4.2 3.7=100 HG LEU 87 + HA LEU 84 OK 70 97 73 100 1.7-5.0 2.1/3123=87, 2.1/3124=45, 3100/3017=37, 3128=36...(16) HG LEU 86 - HA LEU 84 poor 19 95 20 - 4.1-6.7 HG LEU 87 - HA LEU 384 far 15 97 15 - 3.7-7.3 HG LEU 84 - HA LEU 384 poor 11 100 25 44 1.1-9.5 321/319=11, 2993/1923=10, 812=8, 2993/2940=8...(10) HG LEU 86 - HA LEU 384 far 2 95 3 - 2.5-12.9 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 5.0-9.8 HB3 ARG 74 - HA LEU 384 far 0 81 0 - 7.9-11.1 HG2 GLN 91 - HA LEU 384 far 0 85 0 - 8.8-14.3 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 9.0-12.1 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 9.2-12.8 HB3 GLU 41 - HA LEU 84 far 0 76 0 - 9.9-13.8 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 10 assignments used, quality = 0.99: QD1 LEU 87 + HA LEU 84 OK 94 100 95 99 1.2-3.5 3123=76, 3117/2.5=40, 3049/8.8=33, 3097/3.0=26...(18) * QD1 LEU 84 + HA LEU 84 OK 90 100 93 97 1.7-3.0 816=73, 1080/3.0=45, ~321=28, 3024/3.6=21...(13) QD1 LEU 87 - HA LEU 384 far 13 100 13 - 2.2-6.0 ?HB3 LEU 73 - HA LEU 84 far 12 95 13 - 2.6-4.7 QD1 LEU 84 - HA LEU 384 poor 9 100 25 36 2.3-7.2 4312/4279=12, 2.3/319=7, 2997/2940=6, 3067/2941=6...(7) QD1 LEU 65 - HA LEU 384 far 0 93 0 - 7.2-11.7 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.2-10.1 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.4-9.9 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 9.6-13.4 Violated in 0 structures by 0.00 A. Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.1-2.3 2.5=100 HA LEU 84 - QB LEU 384 poor 14 100 28 52 1.7-7.4 316=12, 3123/4272=11, 2940/2939=8, 3124/3114=7...(15) HA LYS 80 - QB LEU 84 far 0 65 0 - 4.1-7.3 HA LYS 80 - QB LEU 384 far 0 65 0 - 5.1-11.7 HA LEU 62 - QB LEU 84 far 0 87 0 - 7.6-12.2 HA LEU 62 - QB LEU 384 far 0 87 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 320 from c13no.peaks (1.76, 1.76, 41.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB LEU 84 + QB LEU 84 OK 100 100 - 100 Peak 321 from c13no.peaks (1.82, 1.76, 41.15 ppm; 2.43 A): 1 out of 12 assignments used, quality = 0.95: * HG LEU 84 + QB LEU 84 OK 95 100 100 95 2.1-2.4 2.5=88, 3022/3.1=21, 3021/3012=14, ~816=10...(8) HG LEU 84 - QB LEU 384 far 15 100 15 - 1.5-9.3 HG LEU 87 - QB LEU 84 far 15 97 15 - 1.6-5.5 HG LEU 86 - QB LEU 384 far 2 95 3 - 1.5-11.1 HG LEU 87 - QB LEU 384 far 0 97 0 - 3.2-5.9 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 3.7-10.0 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.1-7.5 HB3 ARG 74 - QB LEU 384 far 0 81 0 - 6.2-9.6 HG2 GLN 91 - QB LEU 384 far 0 85 0 - 7.2-12.7 HG3 PRO 112 - QB LEU 84 far 0 100 0 - 7.4-10.3 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 7.6-12.4 HG3 PRO 112 - QB LEU 384 far 0 100 0 - 9.5-12.9 Violated in 6 structures by 0.01 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 1.9-2.6 2.3=100 QD1 LEU 87 + QB LEU 84 OK 85 100 88 97 1.2-3.4 3117=61, 3123/2.5=45, 3097/3.1=23, 3049/8.1=22...(22) QD1 LEU 87 - QB LEU 384 poor 20 100 30 65 1.3-4.9 2.1/3114=14, 3117=13, 3115/2939=12, 4271/1782=10...(15) QD1 LEU 84 - QB LEU 384 poor 10 100 25 39 1.7-7.1 3067/1782=11, 2997/2939=9, 3067/2938=9, 4312/1921=4...(9) QD1 LEU 65 - QB LEU 384 far 0 93 0 - 5.7-9.6 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 6.6-9.2 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 7.1-9.2 QD2 LEU 89 - QB LEU 384 far 0 100 0 - 8.1-11.6 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 15 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 QG GLU 90 - HA GLU 385 far 11 89 13 - 1.6-15.7 QB GLU 67 - HA GLU 385 lone 0 100 45 1 1.7-12.9 QB GLU 85 - HA GLU 385 far 0 100 0 - 4.3-13.5 HB3 GLN 64 - HA GLU 385 far 0 87 0 - 4.5-16.8 QG GLU 90 - HA GLU 85 far 0 89 0 - 4.8-9.6 QB GLU 67 - HA GLU 85 far 0 100 0 - 5.2-11.8 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 6.2-9.5 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.7-9.2 QB GLN 71 - HA GLU 85 far 0 87 0 - 7.9-13.3 QB GLN 71 - HA GLU 385 far 0 87 0 - 8.0-13.7 QB GLU 114 - HA GLU 85 far 0 98 0 - 9.0-11.6 HG3 MET 83 - HA GLU 385 far 0 65 0 - 9.3-17.2 HB2 PRO 112 - HA GLU 385 far 0 71 0 - 9.9-13.8 QB GLN 59 - HA GLU 85 far 0 95 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.89 A increased from 3.27 A): 1 out of 8 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 2.0-3.9 1389=100, 3037/3.0=58, ~1085=43, ~3040=25...(7) HB2 LEU 89 - HA GLU 85 poor 12 99 35 36 2.7-5.8 1888/5.4=24, 6.4/3151=12, ~1088=3 HG3 GLU 67 - HA GLU 385 far 0 100 0 - 4.3-15.4 HG3 GLU 85 - HA GLU 385 far 0 100 0 - 4.8-15.0 HB2 GLN 64 - HA GLU 385 far 0 73 0 - 5.1-16.4 HB2 LEU 89 - HA GLU 385 far 0 99 0 - 6.0-13.8 HG3 GLU 67 - HA GLU 85 far 0 100 0 - 8.0-14.5 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.1-15.3 Violated in 1 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 4.11 A increased from 3.29 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 3.1-4.2 4.0=100 HG2 GLU 67 - HA GLU 385 poor 18 90 20 - 3.7-14.5 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 4.6-10.9 HG2 GLU 85 - HA GLU 385 far 0 100 0 - 6.3-15.9 HG2 GLU 67 - HA GLU 85 far 0 90 0 - 7.2-14.6 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 9.0-14.2 HG2 GLU 60 - HA GLU 385 far 0 90 0 - 9.6-17.9 HG2 GLU 81 - HA GLU 385 far 0 65 0 - 9.9-19.5 Violated in 1 structures by 0.00 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 7 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 85 - QB GLU 385 far 0 100 0 - 4.3-13.5 HA ALA 63 - QB GLU 385 far 0 63 0 - 5.5-12.3 HA LEU 68 - QB GLU 385 far 0 99 0 - 6.6-15.2 HA GLU 114 - QB GLU 85 far 0 93 0 - 8.6-12.5 HA ALA 63 - QB GLU 85 far 0 63 0 - 8.6-12.1 HA LEU 68 - QB GLU 85 far 0 99 0 - 9.2-13.6 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 8 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 100 100 2.1-2.4 2.5=100 HG2 GLU 67 - QB GLU 385 far 11 90 13 - 3.0-14.0 HG2 GLU 81 - QB GLU 85 far 3 65 5 - 3.0-8.4 HG2 GLU 85 - QB GLU 385 far 0 100 0 - 4.9-16.2 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 6.7-12.5 HG2 GLU 67 - QB GLU 85 far 0 90 0 - 7.2-15.0 HG2 GLU 81 - QB GLU 385 far 0 65 0 - 8.3-19.1 HG2 GLU 60 - QB GLU 385 far 0 90 0 - 8.5-17.5 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 19 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 poor 13 49 28 - 2.4-4.0 HB2 LEU 86 - HA LEU 386 far 0 100 0 - 4.2-17.2 QB LEU 84 - HA LEU 386 far 0 98 0 - 4.5-9.9 QB LEU 84 - HA LEU 86 far 0 98 0 - 5.6-7.2 HG2 ARG 70 - HA LEU 86 far 0 83 0 - 5.9-11.7 QB ARG 48 - HA LEU 86 far 0 87 0 - 7.0-14.0 QE MET 83 - HA LEU 86 far 0 98 0 - 7.8-9.3 HB2 LEU 62 - HA LEU 386 far 0 96 0 - 7.8-14.2 HG3 ARG 123 - HA ARG 103 far 0 62 0 - 8.1-15.2 HG2 ARG 70 - HA LEU 386 far 0 83 0 - 8.4-13.1 HB2 LEU 62 - HA LEU 86 far 0 96 0 - 8.5-12.2 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 8.5-11.6 QD LYS 80 - HA LEU 386 far 0 76 0 - 8.8-17.6 HG3 PRO 109 - HA LEU 86 far 0 90 0 - 9.1-13.8 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.6-11.5 HG3 ARG 123 - HA ARG 403 far 0 62 0 - 9.8-23.4 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.88 A increased from 3.27 A): 2 out of 15 assignments used, quality = 1.00: * HG LEU 86 + HA LEU 86 OK 100 100 100 100 2.6-4.0 3.7=100 HG2 ARG 103 + HA ARG 103 OK 38 38 100 100 2.4-4.0 3.9=97, 1.8/3544=74, 235/3.0=71, 2.5/3552=61...(14) HG LEU 87 - HA LEU 86 far 0 100 0 - 4.8-7.2 HB3 ARG 124 - HA ARG 103 far 0 67 0 - 4.9-15.2 HG LEU 86 - HA LEU 386 far 0 100 0 - 5.8-17.6 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 5.9-10.7 HB ILE 100 - HA ARG 103 far 0 65 0 - 6.0-8.3 HG LEU 87 - HA LEU 386 far 0 100 0 - 6.1-11.0 HG LEU 84 - HA LEU 386 far 0 95 0 - 6.1-13.4 HG3 PRO 112 - HA LEU 386 far 0 90 0 - 6.3-16.2 QB ARG 48 - HA LEU 86 far 0 76 0 - 7.0-14.0 HB3 GLU 41 - HA LEU 86 far 0 97 0 - 7.1-11.3 HG LEU 84 - HA LEU 86 far 0 95 0 - 7.3-9.9 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 8.4-13.8 HB3 ARG 74 - HA LEU 86 far 0 99 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 2.0-4.0 4.0=100 QD1 LEU 86 - HA LEU 386 far 0 100 0 - 6.1-15.0 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.88 A increased from 3.10 A): 2 out of 18 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.0-3.8 827=100, 2.1/825=68, 3077/3.0=63, 1105/3.6=48...(13) QD1 LEU 122 + HA ARG 103 OK 27 49 60 93 2.7-6.1 3994/3.0=37, 3556/3.0=36, 4007/3552=34, 3543/3.0=33...(15) QD2 LEU 122 - HA ARG 103 poor 9 47 20 - 3.3-7.4 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.3-4.9 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 4.6-6.6 QG1 VAL 88 - HA LEU 386 far 0 89 0 - 4.9-11.0 QD2 LEU 118 - HA ARG 403 far 0 42 0 - 5.1-23.2 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.4-7.7 QD2 LEU 86 - HA LEU 386 far 0 100 0 - 5.7-13.2 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.4-9.0 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.3-10.2 QD1 LEU 122 - HA ARG 403 far 0 49 0 - 8.6-22.4 QQG VAL 104 - HA LEU 86 far 0 87 0 - 9.4-12.7 QD2 LEU 118 - HA LEU 86 far 0 71 0 - 9.5-15.3 QQG VAL 104 - HA ARG 403 far 0 54 0 - 9.6-19.7 QD1 ILE 100 - HA ARG 403 far 0 64 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-2.4 2.9=100 HA LEU 86 - HB2 LEU 386 far 3 100 3 - 4.2-17.2 HA GLU 67 - HB2 LEU 386 far 0 78 0 - 8.1-15.0 HA3 GLY 39 - HB2 LEU 86 far 0 81 0 - 10.0-13.8 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 10 assignments used, quality = 0.93: * HG LEU 86 + HB2 LEU 86 OK 93 100 100 93 2.2-2.8 3.0=81, 3075/3.9=21, ~827=17, ~825=15...(7) HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.7-7.7 HG LEU 87 - HB2 LEU 386 far 0 100 0 - 4.8-11.8 HB3 GLU 41 - HB2 LEU 86 far 0 97 0 - 5.5-9.2 HG LEU 84 - HB2 LEU 386 far 0 95 0 - 5.5-13.9 HG3 PRO 112 - HB2 LEU 386 far 0 90 0 - 6.7-18.0 HG LEU 86 - HB2 LEU 386 far 0 100 0 - 6.8-18.3 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 6.8-14.6 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 7.7-10.3 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.1-12.8 Violated in 2 structures by 0.01 A. Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 1.9-2.7 3.1=100 QD1 LEU 86 - HB2 LEU 386 far 0 100 0 - 6.1-15.6 Violated in 0 structures by 0.00 A. Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 1 out of 7 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.5-3.2 3.1=100 QD2 LEU 86 - HB2 LEU 386 far 0 100 0 - 4.3-13.5 QG1 VAL 88 - HB2 LEU 386 far 0 89 0 - 5.3-12.6 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 6.5-8.0 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 1 out of 5 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 87 - HA LEU 387 far 15 100 15 - 1.8-8.4 HB VAL 88 - HA LEU 387 far 12 100 13 - 2.2-11.6 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.3-6.5 HG2 GLU 41 - HA LEU 87 far 0 97 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.95 A increased from 3.51 A): 1 out of 14 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 2.3-4.0 3.7=100 HG LEU 86 - HA LEU 87 far 15 100 15 - 3.7-6.7 HG LEU 87 - HA LEU 387 far 10 100 10 - 3.6-7.9 HG2 GLN 91 - HA LEU 87 far 2 60 3 - 3.4-8.6 HG LEU 84 - HA LEU 387 far 0 97 0 - 5.2-9.4 HG3 PRO 112 - HA LEU 387 far 0 95 0 - 5.2-13.5 HB3 GLU 41 - HA LEU 87 far 0 95 0 - 5.3-11.6 HG LEU 86 - HA LEU 387 far 0 100 0 - 6.1-13.9 HG LEU 84 - HA LEU 87 far 0 97 0 - 6.2-9.9 QB ARG 48 - HA LEU 87 far 0 68 0 - 6.5-11.6 HG2 GLN 91 - HA LEU 387 far 0 60 0 - 7.3-13.4 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 8.1-11.4 HB3 ARG 74 - HA LEU 87 far 0 97 0 - 9.0-12.5 QB ARG 48 - HA LEU 387 far 0 68 0 - 10.0-16.4 Violated in 2 structures by 0.01 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 11 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 1.7-3.8 4.0=88, 2.1/847=84, 1104/2.9=64, 3098/3.6=34...(14) QD1 LEU 87 - HA LEU 387 poor 19 100 23 83 1.6-7.6 3109/847=30, 2.1/349=15, ~354=15, ~3113=14...(14) QD1 LEU 65 - HA LEU 387 far 2 93 3 - 3.1-10.5 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 4.2-7.0 QD1 LEU 84 - HA LEU 387 far 0 100 0 - 4.7-8.0 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 5.5-7.7 QD2 LEU 89 - HA LEU 387 far 0 100 0 - 6.5-13.1 QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.8-8.5 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 9.1-12.0 Violated in 1 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 1.7-4.1 4.0=100 QD2 LEU 87 + HA LEU 387 OK 31 100 35 88 2.6-5.6 354/2.9=28, 4227/121=25, 3109/4.1=24, 3111/4.3=22...(12) HG LEU 65 - HA LEU 87 far 0 76 0 - 5.5-9.5 HG LEU 65 - HA LEU 387 far 0 76 0 - 5.6-12.8 Violated in 0 structures by 0.00 A. Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 87 - HB2 LEU 387 far 15 100 15 - 1.8-8.4 HA GLU 41 - HB2 LEU 87 far 0 60 0 - 6.0-12.6 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 15 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 - 1.8-7.1 HG LEU 84 - HB2 LEU 87 far 2 97 3 - 3.7-8.6 HG LEU 86 - HB2 LEU 387 far 0 100 0 - 4.1-12.4 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 4.8-9.8 HG LEU 84 - HB2 LEU 387 far 0 97 0 - 4.8-10.0 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 4.9-7.7 HG2 GLN 91 - HB2 LEU 387 far 0 60 0 - 5.3-12.9 HB3 ARG 74 - HB2 LEU 87 far 0 97 0 - 6.6-12.4 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 6.9-12.1 HB3 GLU 41 - HB2 LEU 87 far 0 95 0 - 7.5-14.3 HG3 PRO 112 - HB2 LEU 387 far 0 95 0 - 7.6-13.4 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 8.6-12.6 QB ARG 48 - HB2 LEU 387 far 0 68 0 - 9.5-15.7 HB3 ARG 74 - HB2 LEU 387 far 0 97 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 87 - HB2 LEU 387 far 18 100 18 - 3.0-6.2 ?HB3 LEU 73 - HB2 LEU 87 far 10 95 10 - 3.4-7.2 QD1 LEU 84 - HB2 LEU 87 far 3 100 3 - 3.5-6.3 QD1 LEU 65 - HB2 LEU 87 far 2 93 3 - 3.2-7.7 QD1 LEU 65 - HB2 LEU 387 far 0 93 0 - 4.7-10.6 QD1 LEU 84 - HB2 LEU 387 far 0 100 0 - 4.7-7.4 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 6.8-8.9 QD2 LEU 89 - HB2 LEU 387 far 0 100 0 - 8.4-12.9 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.1-3.1 3.1=100 QD2 LEU 87 + HB2 LEU 387 OK 87 100 90 96 1.4-4.8 3113=40, 3109/3.1=32, 3111/3.0=31, 1106/1110=18...(21) ?HB3 LEU 73 - HB2 LEU 87 far 17 100 18 - 3.4-7.2 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.5-8.6 HG LEU 65 - HB2 LEU 387 far 0 76 0 - 6.7-12.0 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 1 out of 4 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 87 - HA VAL 88 poor 20 100 20 - 3.7-6.0 HB VAL 88 - HA VAL 388 far 0 100 0 - 4.7-9.3 HB2 LEU 87 - HA VAL 388 far 0 100 0 - 6.2-10.6 Violated in 0 structures by 0.00 A. Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 1 out of 5 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 far 10 100 10 - 3.2-6.3 QG1 VAL 119 - HA VAL 88 far 0 87 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 3 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.2-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-3.9 3.0=100 HA VAL 88 - HB VAL 388 far 0 100 0 - 4.7-9.3 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 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 5 100 5 - 3.5-6.5 QG1 VAL 119 - HB VAL 88 far 0 87 0 - 8.6-11.7 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 9.1-15.4 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 15 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 2.2-2.5 3.0=100 HG3 GLU 85 - HA GLN 82 poor 19 80 83 29 2.5-4.3 3037/385=29 HB2 GLN 64 - HA LEU 389 far 4 89 5 - 1.9-16.2 HG3 GLU 67 - HA GLN 382 far 0 75 0 - 4.5-20.6 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 5.0-11.4 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.0-9.3 HB2 LEU 89 - HA LEU 389 far 0 100 0 - 6.2-14.6 HG3 GLU 85 - HA GLN 382 far 0 80 0 - 6.9-19.1 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 7.0-10.4 HB2 GLN 64 - HA GLN 382 far 0 67 0 - 7.7-22.2 HG3 GLU 67 - HA LEU 389 far 0 96 0 - 7.8-18.2 HG3 GLU 114 - HA LEU 389 far 0 100 0 - 9.1-20.6 HB2 LEU 89 - HA GLN 382 far 0 83 0 - 9.2-18.8 HG3 GLU 85 - HA LEU 389 far 0 99 0 - 9.7-16.8 HG2 PRO 58 - HA LEU 389 far 0 100 0 - 9.9-15.2 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 2.2-3.8 2.1/856=89, 4.3=73, 1145/3.6=38, 3187/3.0=37...(7) QB LEU 84 - HA GLN 82 far 5 54 10 - 3.8-6.4 HB2 LEU 62 - HA LEU 89 far 4 81 5 - 3.8-7.6 HB2 LEU 62 - HA LEU 389 far 0 81 0 - 4.4-11.1 HG2 ARG 70 - HA GLN 82 far 0 74 0 - 5.5-12.8 QD LYS 80 - HA GLN 82 far 0 77 0 - 5.5-8.8 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.0-9.5 QB LEU 84 - HA GLN 382 far 0 54 0 - 6.1-13.2 QD LYS 80 - HA GLN 382 far 0 77 0 - 6.3-19.2 HG LEU 89 - HA LEU 389 far 0 100 0 - 6.7-16.8 HG LEU 89 - HA GLN 82 far 0 83 0 - 6.9-11.5 QB LEU 84 - HA LEU 89 far 0 73 0 - 7.7-9.6 HG2 ARG 70 - HA LEU 89 far 0 95 0 - 8.2-14.9 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 8.4-11.7 HG2 ARG 70 - HA GLN 382 far 0 74 0 - 8.8-12.1 QB LEU 84 - HA LEU 389 far 0 73 0 - 8.9-11.8 HG LEU 89 - HA GLN 382 far 0 83 0 - 9.2-20.7 Violated in 1 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.88 A increased from 3.45 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-3.9 3.8=100 QD2 LEU 93 - HA LEU 89 far 0 87 0 - 4.7-7.8 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 4.9-10.0 QD2 LEU 93 - HA LEU 389 far 0 87 0 - 6.3-16.7 QD1 LEU 89 - HA LEU 389 far 0 100 0 - 6.4-14.8 HG LEU 73 - HA GLN 82 far 0 54 0 - 6.6-11.6 QD1 LEU 89 - HA GLN 382 far 0 83 0 - 9.0-17.8 HG LEU 73 - HA GLN 382 far 0 54 0 - 9.7-15.1 QD1 LEU 45 - HA LEU 89 far 0 100 0 - 9.9-15.2 Violated in 2 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 15 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.6-2.3 856=100, 2.1/363=51, 3198/3.0=37, ~3196=20...(10) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 3.7-6.1 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 4.3-6.8 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 4.9-8.0 QD1 LEU 65 - HA LEU 389 far 0 90 0 - 5.4-8.8 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 5.9-7.5 QD2 LEU 89 - HA LEU 389 far 0 100 0 - 5.9-14.2 QD1 LEU 87 - HA GLN 382 far 0 82 0 - 6.0-11.3 QD1 LEU 84 - HA GLN 382 far 0 82 0 - 6.5-13.2 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 6.8-11.0 QD1 LEU 87 - HA LEU 389 far 0 100 0 - 7.1-10.9 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.9-11.0 QD2 LEU 89 - HA GLN 382 far 0 83 0 - 9.3-17.6 QD1 LEU 65 - HA GLN 382 far 0 69 0 - 10.0-13.9 Violated in 0 structures by 0.00 A. Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-2.5 3.0=100 HA LEU 65 - HB2 LEU 389 far 2 87 3 - 4.7-15.0 HA LEU 89 - HB2 LEU 389 far 0 100 0 - 6.2-14.6 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 7.0-10.4 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 8.2-11.8 HA GLN 59 - HB2 LEU 389 far 0 83 0 - 8.4-12.3 HA LEU 65 - HB2 LEU 89 far 0 87 0 - 8.6-11.8 HA GLN 82 - HB2 LEU 389 far 0 89 0 - 9.2-18.8 HA GLN 59 - HB2 LEU 89 far 0 83 0 - 9.5-11.8 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 9 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 62 - HB2 LEU 89 far 0 81 0 - 5.8-9.6 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 6.1-8.3 HG LEU 89 - HB2 LEU 389 far 0 100 0 - 6.2-17.2 HB2 LEU 62 - HB2 LEU 389 far 0 81 0 - 6.5-12.2 HG2 ARG 70 - HB2 LEU 89 far 0 95 0 - 6.7-13.5 QB LEU 84 - HB2 LEU 389 far 0 73 0 - 7.0-11.6 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-3.1 3.1=100 QD1 LEU 89 - HB2 LEU 389 far 0 100 0 - 5.6-15.1 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 6.3-9.5 QD2 LEU 93 - HB2 LEU 389 far 0 87 0 - 7.1-17.5 HG LEU 73 - HB2 LEU 89 far 0 73 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 1 out of 9 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.9-2.9 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 2 100 3 - 4.0-7.2 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 5.1-7.6 QD1 LEU 65 - HB2 LEU 389 far 0 90 0 - 5.4-9.3 QD2 LEU 89 - HB2 LEU 389 far 0 100 0 - 6.0-14.4 QD1 LEU 87 - HB2 LEU 389 far 0 100 0 - 6.0-10.5 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 7.3-9.9 QD1 LEU 84 - HB2 LEU 389 far 0 100 0 - 8.7-12.6 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 7 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 GLU 113 - HA GLU 390 far 17 99 18 - 1.9-16.3 HG3 GLN 64 - HA GLU 390 far 0 97 0 - 5.6-16.0 QB GLU 90 - HA GLU 390 far 0 100 0 - 5.9-18.8 HG3 GLN 59 - HA GLU 390 far 0 78 0 - 7.5-15.4 HG2 GLU 113 - HA GLU 90 far 0 99 0 - 9.3-14.4 QG GLN 82 - HA GLU 90 far 0 68 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 12 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 100 100 2.0-3.0 3.4=100 QB GLU 85 - HA GLU 390 far 0 89 0 - 4.1-16.8 QB GLU 85 - HA GLU 90 far 0 89 0 - 5.3-9.6 QG GLU 90 - HA GLU 390 far 0 100 0 - 6.4-20.2 QB GLN 59 - HA GLU 390 far 0 57 0 - 6.6-12.3 QB GLU 114 - HA GLU 390 far 0 68 0 - 6.7-20.5 HB3 GLN 64 - HA GLU 390 far 0 100 0 - 7.7-17.3 QB GLU 67 - HA GLU 390 far 0 87 0 - 7.8-16.1 QB GLU 114 - HA GLU 90 far 0 68 0 - 7.9-11.6 HB2 GLU 60 - HA GLU 390 far 0 93 0 - 8.3-14.8 HB2 LEU 68 - HA GLU 90 far 0 76 0 - 8.9-12.5 HB2 LEU 118 - HA GLU 90 far 0 85 0 - 9.7-15.8 Violated in 0 structures by 0.00 A. Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 HA GLU 90 - QB GLU 390 far 0 100 0 - 5.9-18.8 HA ALA 42 - QB GLU 90 far 0 78 0 - 6.8-10.8 HA ALA 43 - QB GLU 90 far 0 97 0 - 7.2-10.7 HA2 GLY 39 - QB GLU 90 far 0 71 0 - 8.1-14.3 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 17 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 QB GLU 85 - QB GLU 390 poor 18 89 20 - 1.7-14.1 QB GLU 85 - QB GLU 90 far 0 89 0 - 4.8-8.6 QG GLU 90 - QB GLU 390 far 0 100 0 - 5.2-17.6 QB GLU 114 - QB GLU 390 far 0 68 0 - 5.6-18.5 HB2 LEU 68 - QB GLU 90 far 0 76 0 - 5.8-9.3 QB GLU 67 - QB GLU 390 far 0 87 0 - 6.7-13.6 HG3 PRO 40 - QB GLU 90 far 0 60 0 - 7.0-12.5 QB GLN 59 - QB GLU 390 far 0 57 0 - 7.4-12.0 HG3 MET 83 - QB GLU 90 far 0 97 0 - 7.8-11.4 HB3 GLN 64 - QB GLU 390 far 0 100 0 - 8.2-15.6 HB2 LEU 68 - QB GLU 390 far 0 76 0 - 8.5-15.8 QB GLN 71 - QB GLU 90 far 0 100 0 - 8.6-12.2 HB2 GLU 60 - QB GLU 390 far 0 93 0 - 8.8-14.3 QB GLU 67 - QB GLU 90 far 0 87 0 - 9.1-11.8 QB GLU 114 - QB GLU 90 far 0 68 0 - 9.1-12.1 HB3 GLN 64 - QB GLU 90 far 0 100 0 - 9.7-13.5 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 4 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLN 91 - HA GLN 391 far 0 100 0 - 4.7-15.8 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.5-9.9 HB3 LEU 87 - HA GLN 391 far 0 100 0 - 6.8-15.3 Violated in 0 structures by 0.00 A. Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.28 A increased from 4.03 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.9-4.2 3.9=100 HG3 PRO 112 - HA GLN 391 far 16 90 18 - 1.1-14.8 QB ARG 66 - HA GLN 391 far 2 76 3 - 4.4-10.8 HG2 GLN 91 - HA GLN 391 far 0 100 0 - 4.6-15.7 QB ARG 66 - HA GLN 91 far 0 76 0 - 6.9-10.7 HG LEU 87 - HA GLN 91 far 0 60 0 - 7.3-11.4 HG LEU 87 - HA GLN 391 far 0 60 0 - 7.5-14.6 HG3 PRO 112 - HA GLN 91 far 0 90 0 - 8.2-11.8 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 14 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.2 2.5=100 HA PHE 92 + QB GLN 91 OK 75 76 100 99 3.5-4.8 5.6=69, ~413=42, ~420=41, 3230/3218=37...(12) HA PHE 92 - QB GLN 391 far 8 76 10 - 1.6-13.6 HA GLN 91 - QB GLN 391 far 8 100 8 - 4.7-15.8 HA PRO 112 - QB GLN 391 far 2 97 3 - 4.6-14.0 HA GLN 59 - QB GLN 391 far 2 93 3 - 4.9-10.6 HA ARG 46 - QB GLN 91 far 0 97 0 - 6.2-9.0 HA PRO 112 - QB GLN 91 far 0 97 0 - 6.3-9.2 HB3 SER 111 - QB GLN 391 far 0 73 0 - 7.4-16.1 HA GLN 59 - QB GLN 91 far 0 93 0 - 7.5-11.1 HA GLN 82 - QB GLN 391 far 0 89 0 - 8.2-14.9 HA GLN 105 - QB GLN 91 far 0 100 0 - 9.1-13.0 HB3 SER 111 - QB GLN 91 far 0 73 0 - 9.2-13.0 HA GLN 105 - QB GLN 391 far 0 100 0 - 9.9-22.3 Violated in 0 structures by 0.00 A. Peak 381 from c13no.peaks (1.69, 1.69, 29.86 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 91 + QB GLN 91 OK 100 100 - 100 Peak 382 from c13no.peaks (1.84, 1.69, 29.86 ppm; 3.75 A): 1 out of 10 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLN 91 - QB GLN 391 far 13 100 13 - 2.6-12.7 HG3 PRO 112 - QB GLN 391 far 7 90 8 - 2.6-11.7 QB ARG 66 - QB GLN 391 far 4 76 5 - 2.6-7.9 QB ARG 66 - QB GLN 91 far 0 76 0 - 4.4-7.7 HG LEU 87 - QB GLN 91 far 0 60 0 - 4.9-8.5 HG LEU 87 - QB GLN 391 far 0 60 0 - 5.2-11.0 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 6.1-10.4 HG LEU 84 - QB GLN 391 far 0 85 0 - 7.7-12.3 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 383 from c13no.peaks (3.99, 3.99, 61.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 92 + HA PHE 92 OK 100 100 - 100 Peak 384 from c13no.peaks (3.10, 3.99, 61.73 ppm; 3.69 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 PHE 92 - HA PHE 392 far 0 100 0 - 4.3-13.3 HD2 ARG 66 - HA PHE 392 far 0 95 0 - 6.3-13.0 HD2 ARG 66 - HA PHE 92 far 0 95 0 - 7.7-12.6 HB2 CYS 49 - HA PHE 92 far 0 81 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 2 out of 9 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 2.5-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 73 95 85 90 1.9-4.7 108/2.4=32, 3744/3185=31, 685/1.8=30, ~152=29...(11) HA GLN 91 - HB2 PHE 392 far 8 76 10 - 3.0-17.0 HA PRO 112 - HB2 PHE 392 far 5 95 5 - 4.0-14.4 HA PHE 92 - HB2 PHE 392 far 3 100 3 - 4.3-13.3 HA GLN 91 - HB2 PHE 92 far 0 76 0 - 4.9-5.8 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 5.4-10.0 HA GLN 105 - HB2 PHE 92 far 0 85 0 - 6.8-10.8 HB3 SER 111 - HB2 PHE 392 far 0 100 0 - 7.6-18.4 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 13 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 10 83 13 - 2.0-8.5 HG LEU 118 - HA LEU 393 far 2 100 3 - 3.9-20.7 HB3 GLU 113 - HA LEU 393 far 0 96 0 - 4.4-17.6 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 5.6-8.7 HB3 PRO 112 - HA LEU 393 far 0 78 0 - 5.7-16.4 HB2 LEU 93 - HA LEU 393 far 0 100 0 - 6.4-21.6 HG LEU 118 - HA LEU 93 far 0 100 0 - 6.4-9.3 HB3 GLU 113 - HA LEU 93 far 0 96 0 - 8.1-13.7 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 8.3-12.1 HB3 GLN 101 - HA LEU 393 far 0 83 0 - 8.6-22.6 HG LEU 122 - HA LEU 93 far 0 100 0 - 8.9-12.9 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.7-12.5 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 12 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.4-3.8 874=92, 2.1/881=82, 3285/2.9=44, ~3271=37...(13) HB3 GLU 60 - HA LEU 393 far 0 99 0 - 5.0-11.5 HB2 PRO 109 - HA LEU 93 far 0 99 0 - 5.3-9.7 HB2 GLU 113 - HA LEU 393 far 0 83 0 - 5.8-17.3 HB2 PRO 109 - HA LEU 393 far 0 99 0 - 5.8-22.5 HB3 PRO 98 - HA LEU 93 far 0 99 0 - 7.5-13.3 HG LEU 93 - HA LEU 393 far 0 100 0 - 7.8-23.7 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 8.1-11.3 HB2 GLU 113 - HA LEU 93 far 0 83 0 - 8.4-13.4 HB3 PRO 98 - HA LEU 393 far 0 99 0 - 8.8-26.9 HB3 GLU 60 - HA LEU 93 far 0 99 0 - 9.2-15.4 QB ARG 123 - HA LEU 93 far 0 76 0 - 9.7-14.5 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 2.6-3.9 3.9=100 HB3 LEU 96 - HA LEU 93 poor 19 92 23 89 2.8-7.8 3.1/3261=58, 3.1/3260=34, ~3357=20, ~3258=20...(9) QD1 LEU 118 - HA LEU 393 far 2 100 3 - 2.8-19.1 QD2 LEU 118 - HA LEU 393 far 0 83 0 - 4.6-18.5 QD1 LEU 93 - HA LEU 393 far 0 100 0 - 5.1-19.9 QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.1-8.2 HB3 LEU 96 - HA LEU 393 far 0 92 0 - 5.7-18.7 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 6.1-9.7 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 6.5-9.1 QG1 VAL 88 - HA LEU 393 far 0 63 0 - 6.9-12.5 Violated in 1 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 5 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.6-2.5 881=100, 2.1/389=51, 3294/2.9=39, 3318/3261=32...(17) QD2 LEU 93 - HA LEU 393 far 0 100 0 - 4.8-19.0 QD1 LEU 89 - HA LEU 93 far 0 87 0 - 6.2-10.0 QD1 LEU 89 - HA LEU 393 far 0 87 0 - 7.4-18.4 QD1 LEU 45 - HA LEU 93 far 0 78 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA2 GLY 94 - HB2 LEU 393 far 2 100 3 - 3.2-22.0 HA2 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.4-5.7 HA LEU 93 - HB2 LEU 393 far 0 100 0 - 6.4-21.6 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 6.6-10.9 HA LEU 45 - HB2 LEU 93 far 0 97 0 - 6.8-13.1 HA LEU 62 - HB2 LEU 393 far 0 60 0 - 7.5-14.1 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 9 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB2 LEU 393 far 4 83 5 - 3.3-17.7 HB2 PRO 109 - HB2 LEU 393 far 0 99 0 - 6.0-23.7 HB3 GLU 60 - HB2 LEU 393 far 0 99 0 - 6.5-13.0 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 6.9-10.1 HG LEU 93 - HB2 LEU 393 far 0 100 0 - 7.0-24.5 HB3 PRO 98 - HB2 LEU 93 far 0 99 0 - 8.1-14.5 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 8.4-14.6 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 9.4-13.5 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 10 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 93 - HB2 LEU 393 far 0 100 0 - 3.9-20.8 QD1 LEU 118 - HB2 LEU 393 far 0 100 0 - 4.9-20.4 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 5.3-10.1 QD2 LEU 118 - HB2 LEU 393 far 0 83 0 - 5.3-19.8 QG1 VAL 88 - HB2 LEU 393 far 0 63 0 - 5.8-12.8 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.0-8.8 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 6.7-10.8 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.9-9.2 HB3 LEU 96 - HB2 LEU 393 far 0 92 0 - 8.0-20.7 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 5 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 QD2 LEU 93 - HB2 LEU 393 far 0 100 0 - 4.9-19.8 QD1 LEU 89 - HB2 LEU 393 far 0 87 0 - 5.0-18.5 QD1 LEU 89 - HB2 LEU 93 far 0 87 0 - 5.0-9.0 QD1 LEU 45 - HB2 LEU 93 far 0 78 0 - 7.2-13.8 Violated in 0 structures by 0.00 A. Peak 397 from c13no.peaks (3.79, 3.79, 46.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 398 from c13no.peaks (4.50, 4.50, 51.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 95 + HA ALA 95 OK 100 100 - 100 Peak 399 from c13no.peaks (1.61, 4.50, 51.90 ppm; 3.12 A): 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 far 13 100 13 - 2.0-11.0 QG ARG 48 - HA ALA 95 far 0 99 0 - 5.9-9.3 QG ARG 48 - HA ALA 395 far 0 99 0 - 7.5-19.1 QG ARG 66 - HA ALA 95 far 0 81 0 - 8.5-13.9 QG ARG 66 - HA ALA 395 far 0 81 0 - 9.3-14.2 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 4 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 95 - QB ALA 395 far 10 100 10 - 2.0-11.0 HA LEU 87 - QB ALA 395 far 0 100 0 - 9.3-14.0 HA LEU 87 - QB ALA 95 far 0 100 0 - 9.5-11.7 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 8 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 5 71 8 - 2.7-5.8 QG GLN 105 - HA PRO 98 far 0 100 0 - 4.8-8.4 HB2 PRO 58 - HA PRO 398 far 0 99 0 - 4.9-16.5 HG2 GLN 101 - HA PRO 398 far 0 71 0 - 7.5-24.5 QG GLN 105 - HA PRO 398 far 0 100 0 - 7.8-27.2 HB2 PRO 58 - HA PRO 98 far 0 99 0 - 9.1-14.3 HG2 GLU 114 - HA PRO 398 far 0 98 0 - 9.4-24.5 Violated in 0 structures by 0.00 A. Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 1 out of 16 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 123 - HA PRO 398 far 2 92 3 - 3.0-19.0 HB VAL 104 - HA PRO 398 far 0 76 0 - 3.9-24.9 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 4.4-25.3 HG LEU 93 - HA PRO 98 far 0 99 0 - 5.7-12.3 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.1-8.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.6-9.8 QB GLU 54 - HA PRO 398 far 0 60 0 - 7.0-17.5 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.5-13.9 HG LEU 93 - HA PRO 398 far 0 99 0 - 7.8-28.2 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 7.9-24.7 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.0-20.2 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.4-12.0 HB3 GLU 60 - HA PRO 398 far 0 90 0 - 9.0-16.3 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.0-28.8 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 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 - 6.6-18.0 HD2 PRO 98 - HA PRO 398 far 0 100 0 - 7.7-26.6 HA ALA 116 - HA PRO 98 far 0 65 0 - 7.7-14.0 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 7 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 3.7-5.6 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 4.6-7.2 HA ARG 103 - HB2 PRO 398 far 0 81 0 - 4.8-29.4 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 7.1-10.7 HA ALA 102 - HB2 PRO 398 far 0 60 0 - 8.4-30.2 HA GLU 99 - HB2 PRO 398 far 0 97 0 - 8.5-28.0 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 13 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 123 - HB2 PRO 398 far 7 92 8 - 1.7-19.9 HB2 ARG 103 - HB2 PRO 398 far 2 99 3 - 2.4-26.8 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 5.8-26.2 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 6.6-10.8 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 7.2-19.2 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.2-20.2 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 7.9-14.9 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.2-15.0 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.5-12.7 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.9-12.0 HG LEU 93 - HB2 PRO 398 far 0 99 0 - 9.5-29.4 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 9.7-16.8 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 3.9-4.0 3.0=100 HA ALA 116 - HB2 PRO 398 far 0 65 0 - 8.9-19.4 HD2 PRO 98 - HB2 PRO 398 far 0 100 0 - 9.3-27.7 Violated in 0 structures by 0.00 A. Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 1 out of 16 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA PRO 98 - HB VAL 404 far 0 74 0 - 3.9-24.9 HA ARG 103 - HB3 PRO 398 far 0 81 0 - 3.9-29.8 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 4.2-5.7 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 4.3-7.1 HA ALA 102 - HB VAL 104 far 0 37 0 - 5.1-7.5 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.5-6.6 HA PRO 98 - HB VAL 104 far 0 74 0 - 6.6-9.8 HA ALA 102 - HB3 PRO 398 far 0 60 0 - 7.0-30.6 HA GLU 99 - HB3 PRO 398 far 0 97 0 - 7.4-28.2 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 8.0-11.1 HA GLU 99 - HB VAL 104 far 0 69 0 - 8.1-11.3 HA ALA 102 - HB VAL 404 far 0 37 0 - 8.4-26.6 HA GLU 99 - HB VAL 404 far 0 69 0 - 8.8-24.8 HA PRO 98 - HB3 PRO 398 far 0 100 0 - 9.0-28.8 HD2 PRO 112 - HB VAL 104 far 0 39 0 - 10.0-12.8 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 - HB VAL 104 far 0 45 0 - 3.2-7.3 QG GLN 105 - HB VAL 104 far 0 74 0 - 4.2-6.8 HG2 GLN 101 - HB VAL 404 far 0 45 0 - 4.3-21.7 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 4.5-8.4 HG2 GLU 60 - HB VAL 404 far 0 72 0 - 5.0-16.5 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 5.4-11.3 HB2 PRO 58 - HB3 PRO 398 far 0 99 0 - 5.5-18.0 HB2 PRO 98 - HB VAL 404 far 0 74 0 - 5.8-26.2 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 6.0-10.2 HG2 GLU 114 - HB VAL 404 far 0 70 0 - 6.0-24.4 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 6.4-9.9 HB2 PRO 58 - HB VAL 404 far 0 72 0 - 6.9-13.7 QG GLN 105 - HB3 PRO 398 far 0 100 0 - 7.0-28.4 HG2 GLN 101 - HB3 PRO 398 far 0 71 0 - 7.4-26.7 QG GLN 105 - HB VAL 404 far 0 74 0 - 7.5-25.1 HB2 PRO 98 - HB VAL 104 far 0 74 0 - 8.9-12.0 Violated in 0 structures by 0.00 A. Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 4.05 A increased from 3.81 A): 1 out of 8 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 HA ALA 116 - HB VAL 104 far 5 41 13 - 2.5-7.9 HD2 PRO 98 - HB VAL 404 far 0 74 0 - 5.5-22.4 HA ALA 116 - HB VAL 404 far 0 41 0 - 7.0-17.0 HA ALA 116 - HB3 PRO 398 far 0 65 0 - 7.6-20.2 HD2 PRO 98 - HB VAL 104 far 0 74 0 - 9.6-12.5 HD2 PRO 98 - HB3 PRO 398 far 0 100 0 - 9.7-27.7 HA ALA 116 - HB3 PRO 98 far 0 65 0 - 9.8-16.0 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 20 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 3.3-13.5 HB2 GLU 113 - HA PHE 350 far 0 45 0 - 4.4-18.9 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 5.1-8.5 QG PRO 126 - HA GLU 99 far 0 78 0 - 5.4-13.6 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.7-7.5 HG LEU 68 - HA PHE 50 far 0 84 0 - 5.9-10.4 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.6-6.9 HB2 GLU 125 - HA GLU 399 far 0 95 0 - 6.7-24.8 QB GLU 54 - HA GLU 399 far 0 63 0 - 7.1-16.0 HB3 PRO 58 - HA PHE 350 far 0 45 0 - 7.3-15.4 HB3 PRO 97 - HA GLU 399 far 0 97 0 - 7.7-23.1 QB GLU 54 - HA GLU 99 far 0 63 0 - 7.9-11.3 QB GLU 99 - HA GLU 399 far 0 100 0 - 8.6-21.2 QG PRO 126 - HA GLU 399 far 0 78 0 - 8.7-24.3 HG3 GLN 101 - HA PHE 50 far 0 83 0 - 8.9-12.6 HB3 PRO 58 - HA PHE 50 far 0 45 0 - 9.5-13.0 HB2 GLN 101 - HA PHE 50 far 0 79 0 - 9.5-12.2 HB3 PRO 58 - HA GLU 399 far 0 60 0 - 9.6-17.2 HB3 PRO 97 - HA PHE 50 far 0 79 0 - 9.7-12.2 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 2.6-3.3 3.4=97, 243/3.6=39, 1192/3.0=30, 1613/2034=21...(8) HB2 PRO 126 - HA GLU 99 far 0 68 0 - 4.2-16.4 HG3 GLU 60 - HA PHE 350 far 0 72 0 - 4.3-15.5 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 4.5-12.5 HB VAL 88 - HA PHE 50 far 0 74 0 - 7.9-12.0 QG GLU 99 - HA GLU 399 far 0 100 0 - 8.4-19.8 HB2 PRO 126 - HA GLU 399 far 0 68 0 - 9.7-27.5 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.2 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 3.9-5.0 HA PHE 50 - HB2 GLU 413 far 0 54 0 - 4.4-18.9 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.0-5.6 HD2 PRO 112 - HB2 GLU 413 far 0 45 0 - 5.6-17.1 HA PRO 98 - QB GLU 399 far 0 97 0 - 7.3-22.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.3-8.0 HA GLU 99 - QB GLU 399 far 0 100 0 - 8.6-21.2 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 10 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 100 100 2.0-2.1 2.1=100 HG3 GLU 60 - HB2 GLU 413 far 0 48 0 - 3.6-16.8 HB2 PRO 126 - QB GLU 99 far 0 68 0 - 3.9-14.2 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.7-11.1 QG GLU 99 - QB GLU 399 far 0 100 0 - 7.1-16.5 HB VAL 88 - HB2 GLU 413 far 0 49 0 - 8.5-13.5 HB2 PRO 126 - QB GLU 399 far 0 68 0 - 8.7-22.7 HB2 LEU 87 - HB2 GLU 113 far 0 53 0 - 9.7-15.6 HB2 LEU 87 - HB2 GLU 413 far 0 53 0 - 9.9-15.2 HG3 GLU 60 - HB2 GLU 113 far 0 48 0 - 10.0-16.1 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 7 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-2.6 3.0=100 HG2 ARG 103 + HA ILE 100 OK 80 87 95 97 2.1-3.9 3548=69, 1.8/3549=57, 2.9/3455=50, 2.5/3461=24...(9) HG2 ARG 123 - HA ILE 100 far 2 99 3 - 3.5-10.6 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 4.7-12.0 HG2 ARG 123 - HA ILE 400 far 0 99 0 - 7.2-17.1 HB ILE 100 - HA ILE 400 far 0 100 0 - 8.5-18.3 HB3 GLU 53 - HA ILE 400 far 0 73 0 - 9.5-17.6 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 2.0-2.6 3.2=90, 1674/3.0=37, 1611/3.9=34, 1677/3.6=29...(23) QD1 ILE 100 - HA ILE 100 far 0 83 0 - 3.5-4.2 QQG VAL 104 - HA ILE 100 far 0 63 0 - 3.6-5.5 QD2 LEU 118 - HA ILE 400 far 0 92 0 - 4.0-19.4 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.1-8.3 QD1 ILE 100 - HA ILE 400 far 0 83 0 - 6.3-13.3 QQG VAL 104 - HA ILE 400 far 0 63 0 - 7.1-16.3 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 7.4-10.5 QG2 ILE 100 - HA ILE 400 far 0 100 0 - 7.8-14.7 HB3 LEU 96 - HA ILE 400 far 0 83 0 - 8.3-18.7 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.2-3.9 3.9=100 HB3 LEU 122 - HA ILE 100 far 2 99 3 - 4.0-7.0 HB3 LEU 122 - HA ILE 400 far 0 99 0 - 7.3-22.3 HG12 ILE 100 - HA ILE 400 far 0 100 0 - 7.5-18.2 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.95 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 3.5-3.9 3.9=100 HG13 ILE 100 - HA ILE 400 far 0 100 0 - 6.6-18.3 Violated in 0 structures by 0.00 A. Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 3 out of 10 assignments used, quality = 0.90: QG2 ILE 100 + HA ILE 100 OK 82 83 100 100 2.0-2.6 3.2=90, 3.2/3482=32, 1674/3.0=31, 4.4/474=26...(22) QD2 LEU 122 + HA ILE 100 OK 31 96 55 59 1.7-6.7 2.1/4005=44, 4008/3461=11, 4036/3549=7, 4038/3548=6 QD1 LEU 122 + HA ILE 100 OK 20 97 30 70 1.9-5.7 4005=49, 4007/3461=10, 4036/3549=9, 3994/3496=9...(9) ! QD1 ILE 100 - HA ILE 100 far 0 100 0 - 3.5-4.2 QQG VAL 104 - HA ILE 100 far 0 99 0 - 3.6-5.5 QD1 LEU 122 - HA ILE 400 far 0 97 0 - 4.9-18.3 QD1 ILE 100 - HA ILE 400 far 0 100 0 - 6.3-13.3 QD2 LEU 122 - HA ILE 400 far 0 96 0 - 6.6-17.2 QQG VAL 104 - HA ILE 400 far 0 99 0 - 7.1-16.3 QG2 ILE 100 - HA ILE 400 far 0 83 0 - 7.8-14.7 Violated in 0 structures by 0.00 A. Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.6 3.0=100 HA ILE 100 - HB ILE 400 far 0 100 0 - 8.5-18.3 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 81 83 100 97 2.1-2.5 3.2=78, ~1611=27, 3488/3495=21, 3472/3464=17...(16) QQG VAL 104 - HB ILE 100 far 3 63 5 - 2.9-4.9 QD2 LEU 118 - HB ILE 400 far 2 92 3 - 3.1-17.5 HB3 LEU 96 - HB ILE 100 far 2 83 3 - 3.2-7.3 QD1 ILE 100 - HB ILE 400 far 0 83 0 - 4.6-11.5 HB3 LEU 96 - HB ILE 400 far 0 83 0 - 5.9-16.3 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 6.2-9.3 QG2 ILE 100 - HB ILE 400 far 0 100 0 - 6.5-13.3 QQG VAL 104 - HB ILE 400 far 0 63 0 - 6.7-14.6 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 2.3-3.0 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 3.7-7.4 HG12 ILE 100 - HB ILE 400 far 0 100 0 - 6.0-16.1 HB3 LEU 122 - HB ILE 400 far 0 99 0 - 7.4-20.4 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 2.4-3.0 2.9=100 HG13 ILE 100 - HB ILE 400 far 0 100 0 - 5.2-16.1 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 10 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 2.1-2.5 631=85, ~1611=27, 3488/3495=26, 3489/1136=24...(16) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QD2 LEU 122 - HB ILE 100 poor 17 96 50 35 1.9-7.0 ~4005=17, 425/3.0=10, 3050=7, 934/1231=3 QD1 LEU 122 - HB ILE 100 poor 9 97 25 39 1.9-5.9 4005/3.0=33, 2.1/3050=5, ~425=4 QQG VAL 104 - HB ILE 100 far 5 99 5 - 2.9-4.9 QD1 ILE 100 - HB ILE 400 far 0 100 0 - 4.6-11.5 QD1 LEU 122 - HB ILE 400 far 0 97 0 - 5.1-16.5 QD2 LEU 122 - HB ILE 400 far 0 96 0 - 5.9-16.1 QG2 ILE 100 - HB ILE 400 far 0 83 0 - 6.5-13.3 QQG VAL 104 - HB ILE 400 far 0 99 0 - 6.7-14.6 Violated in 0 structures by 0.00 A. Peak 432 from c13no.peaks (3.56, 3.56, 60.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 101 + HA GLN 101 OK 100 100 - 100 Peak 433 from c13no.peaks (2.06, 3.56, 60.67 ppm; 3.19 A): 2 out of 12 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.2-2.9 3.0=100 HG3 GLN 101 + HA GLN 101 OK 87 100 88 100 2.1-3.6 4089=62, 1.8/656=59, 4093/3501=33, 4105/2.9=30...(23) HB3 PRO 58 - HA GLN 401 far 0 87 0 - 4.9-13.6 HB3 PRO 97 - HA GLN 401 far 0 78 0 - 4.9-20.7 HB2 GLN 101 - HA GLN 401 far 0 100 0 - 6.3-20.6 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 6.3-11.0 QB GLU 99 - HA GLN 101 far 0 97 0 - 6.8-7.6 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 7.0-8.2 HG3 GLN 101 - HA GLN 401 far 0 100 0 - 7.6-22.8 QB GLU 99 - HA GLN 401 far 0 97 0 - 7.9-20.7 HB2 GLU 125 - HA GLN 101 far 0 100 0 - 8.3-14.9 QG PRO 126 - HA GLN 101 far 0 97 0 - 9.2-16.9 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 9 assignments used, quality = 0.93: * HG2 GLN 101 + HA GLN 101 OK 93 98 95 100 2.2-3.2 656=97, 1.8/4089=68, 437/3.0=68, 3596/3501=41...(23) HB2 PRO 58 - HA GLN 101 far 0 63 0 - 4.8-11.3 HB2 PRO 58 - HA GLN 401 far 0 63 0 - 4.9-13.6 HG3 GLU 60 - HA GLN 401 far 0 97 0 - 5.4-14.5 QG GLU 99 - HA GLN 101 far 0 65 0 - 5.5-6.7 HG2 GLU 114 - HA GLN 401 far 0 71 0 - 5.9-23.5 HG2 GLN 101 - HA GLN 401 far 0 98 0 - 7.6-21.3 QG GLU 99 - HA GLN 401 far 0 65 0 - 9.0-18.9 HG2 GLU 114 - HA GLN 101 far 0 71 0 - 9.8-12.8 Violated in 3 structures by 0.06 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 2.2-2.9 3.0=100 HA GLN 101 - HB2 GLN 401 far 0 100 0 - 6.3-20.6 HA GLN 101 - HB2 GLU 125 far 0 84 0 - 8.3-14.9 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 11 assignments used, quality = 0.96: * HG2 GLN 101 + HB2 GLN 101 OK 96 98 100 98 2.2-2.6 3.0=87, 434/3.0=34, 1194/4.5=22, 4109/1134=22...(15) QG GLU 99 - HB2 GLU 125 far 0 49 0 - 4.0-12.5 HB2 PRO 58 - HB2 GLN 401 far 0 63 0 - 4.3-13.0 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 4.6-6.9 HB2 PRO 58 - HB2 GLN 101 far 0 63 0 - 5.2-12.3 HG3 GLU 60 - HB2 GLN 401 far 0 97 0 - 5.9-13.8 QG GLU 99 - HB2 GLU 425 far 0 49 0 - 6.9-19.4 HG2 GLN 101 - HB2 GLN 401 far 0 98 0 - 7.3-20.9 HG2 GLU 114 - HB2 GLN 401 far 0 71 0 - 7.7-22.0 QG GLU 99 - HB2 GLN 401 far 0 65 0 - 8.2-18.6 HG3 GLU 60 - HB2 GLN 101 far 0 97 0 - 9.1-16.6 Violated in 2 structures by 0.01 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 4 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 - 6.0-25.7 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 8.8-12.1 QB ALA 55 - HA ALA 402 far 0 95 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 5 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 - QB ALA 102 poor 8 60 38 36 1.5-3.9 2.3/1796=16, 484/2.9=11, 3448=9, 3438/5.3=6 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.2-4.2 HA PRO 98 - QB ALA 402 far 0 60 0 - 8.0-24.1 HA GLU 99 - QB ALA 402 far 0 85 0 - 9.8-23.7 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 3.18 A increased from 2.99 A): 1 out of 19 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 PRO 98 - HA ARG 403 far 0 99 0 - 3.9-29.8 QB GLN 82 - HA LEU 86 far 0 69 0 - 5.0-8.7 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 5.2-17.9 HB2 GLU 81 - HA LEU 386 far 0 54 0 - 6.0-19.1 QB GLN 82 - HA LEU 386 far 0 69 0 - 7.0-17.8 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 7.2-12.2 QB ARG 123 - HA ARG 103 far 0 78 0 - 7.2-12.6 QB ARG 70 - HA LEU 86 far 0 55 0 - 7.2-9.4 HB2 GLU 113 - HA LEU 386 far 0 49 0 - 7.3-18.1 HG LEU 93 - HA ARG 103 far 0 100 0 - 7.4-12.4 QB ARG 70 - HA LEU 386 far 0 55 0 - 7.4-12.2 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 8.0-11.1 HB2 GLU 113 - HA LEU 86 far 0 49 0 - 8.2-14.4 HG LEU 93 - HA LEU 86 far 0 69 0 - 8.9-13.2 HB2 PRO 109 - HA ARG 403 far 0 100 0 - 9.1-28.5 HB2 PRO 109 - HA ARG 103 far 0 100 0 - 9.3-12.5 QB ARG 123 - HA ARG 403 far 0 78 0 - 9.4-21.7 HB2 PRO 109 - HA LEU 86 far 0 68 0 - 9.9-15.0 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 18 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.2-2.6 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 4.7-9.4 HB2 ARG 124 - HA ARG 103 far 0 87 0 - 5.2-15.7 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 6.0-13.5 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 6.2-9.9 HB3 GLU 81 - HA LEU 386 far 0 43 0 - 7.0-19.0 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 7.1-12.7 HB3 PRO 112 - HA LEU 386 far 0 67 0 - 7.7-16.0 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.0-11.6 HB3 PRO 109 - HA LEU 86 far 0 34 0 - 8.3-13.2 HG LEU 118 - HA ARG 403 far 0 85 0 - 8.4-25.7 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.4-12.1 HB3 GLU 113 - HA LEU 386 far 0 69 0 - 8.5-19.3 HB2 LEU 93 - HA ARG 103 far 0 92 0 - 8.7-13.6 QB ALA 61 - HA LEU 86 far 0 47 0 - 9.0-13.4 HB2 ARG 74 - HA LEU 86 far 0 67 0 - 9.3-13.6 HB3 GLU 113 - HA LEU 86 far 0 69 0 - 9.9-15.5 HG LEU 122 - HA ARG 403 far 0 85 0 - 10.0-25.9 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 9 assignments used, quality = 0.97: * QD ARG 103 + HA ARG 103 OK 97 100 98 100 1.9-4.0 3552=99, 2.5/3544=65, 3560/3.0=49, 2.5/3545=40...(15) QD ARG 124 - HA ARG 103 far 0 76 0 - 4.2-15.5 HD2 ARG 70 - HA LEU 86 far 0 57 0 - 5.6-12.7 HD2 ARG 70 - HA LEU 386 far 0 57 0 - 6.4-11.9 HA LEU 73 - HA LEU 86 far 0 65 0 - 8.1-9.7 HB2 PHE 47 - HA LEU 86 far 0 34 0 - 8.3-13.2 HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.6-13.0 HB2 PHE 50 - HA LEU 86 far 0 58 0 - 9.6-15.2 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.7-11.1 Violated in 1 structures by 0.02 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 2.6-3.0 3.0=100 HA LEU 118 - HB2 ARG 403 far 0 97 0 - 4.0-23.3 HA PRO 98 - HB2 ARG 403 far 0 81 0 - 4.4-25.3 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 5.7-10.8 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 6.1-8.8 HA2 GLY 57 - HB2 ARG 403 far 0 68 0 - 8.6-16.9 HA2 GLY 57 - HB2 ARG 103 far 0 68 0 - 9.2-17.4 Violated in 0 structures by 0.00 A. Peak 447 from c13no.peaks (2.00, 2.00, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 103 + HB2 ARG 103 OK 100 100 - 100 Peak 448 from c13no.peaks (1.83, 2.00, 31.19 ppm; 2.59 A): 1 out of 6 assignments used, quality = 0.88: * HG2 ARG 103 + HB2 ARG 103 OK 88 100 98 90 2.2-2.6 2.9=68, 235/3568=24, 3545/3.0=15, ~3544=14...(10) HB2 LEU 122 - HB2 ARG 103 poor 18 92 20 - 1.8-8.3 HB ILE 100 - HB2 ARG 103 far 0 87 0 - 3.1-6.1 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 5.6-11.1 HB2 LEU 122 - HB2 ARG 403 far 0 92 0 - 7.3-23.9 HB ILE 100 - HB2 ARG 403 far 0 87 0 - 10.0-20.4 Violated in 2 structures by 0.02 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.5 3.3=100 QD ARG 124 - HB2 ARG 103 far 2 76 3 - 3.8-13.5 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.4-10.0 HD3 PRO 97 - HB2 ARG 403 far 0 99 0 - 9.2-18.9 QD ARG 103 - HB2 ARG 403 far 0 100 0 - 9.8-24.4 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 8 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 GLN 101 - HA VAL 404 far 2 92 3 - 3.4-23.9 HB3 PRO 98 - HA VAL 404 far 2 76 3 - 1.9-26.8 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 4.5-8.1 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 6.2-8.2 QB ARG 123 - HA VAL 104 far 0 99 0 - 7.5-11.3 HB2 PRO 109 - HA VAL 404 far 0 71 0 - 8.2-25.8 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 9.0-19.5 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 2 out of 8 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 1.9-2.6 2.3=100 QD1 LEU 122 + HA VAL 104 OK 23 100 55 42 1.8-5.2 3994/3572=13, 726/3.0=8, 4007/7.3=6, 3556/6.2=6...(9) QD2 LEU 122 - HA VAL 104 far 0 100 0 - 3.7-7.5 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 5.6-8.2 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 6.3-8.3 QD1 ILE 100 - HA VAL 404 far 0 99 0 - 7.2-15.4 QQG VAL 104 - HA VAL 404 far 0 100 0 - 8.0-17.7 QG2 ILE 100 - HA VAL 404 far 0 63 0 - 8.1-17.3 Violated in 0 structures by 0.00 A. Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 1 out of 18 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 104 - HB3 PRO 398 far 2 74 3 - 1.9-26.8 HA3 GLY 94 - HB VAL 404 far 0 98 0 - 4.6-22.7 HA3 GLY 94 - HB VAL 104 far 0 98 0 - 5.3-11.6 HD3 PRO 58 - HB VAL 404 far 0 87 0 - 5.5-13.0 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 6.2-11.4 HA3 GLY 94 - HB3 PRO 98 far 0 70 0 - 6.3-9.4 HD3 PRO 58 - HB3 PRO 398 far 0 58 0 - 6.4-15.7 HD2 PRO 97 - HB VAL 404 far 0 81 0 - 6.8-17.8 HD3 PRO 58 - HB VAL 104 far 0 87 0 - 6.9-14.9 HA GLU 113 - HB VAL 404 far 0 100 0 - 7.7-18.0 HD2 PRO 97 - HB3 PRO 398 far 0 53 0 - 7.8-23.0 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.0-8.6 HA GLU 113 - HB VAL 104 far 0 100 0 - 8.4-11.9 HA2 GLY 110 - HB VAL 104 far 0 78 0 - 8.6-12.9 HA GLU 113 - HB3 PRO 398 far 0 74 0 - 9.5-20.2 HD3 PRO 112 - HB VAL 104 far 0 98 0 - 9.6-12.1 HD2 PRO 126 - HB3 PRO 98 far 0 45 0 - 9.6-18.8 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 1 out of 19 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QD1 LEU 122 - HB VAL 104 poor 8 100 38 22 2.0-5.7 452/3.0=8, 726/728=6, 3994/7.3=6, 4015/7.7=4 QG2 ILE 100 - HB3 PRO 398 far 4 39 10 - 1.9-19.1 QD1 ILE 100 - HB3 PRO 398 far 4 71 5 - 2.8-17.7 QD2 LEU 122 - HB3 PRO 398 far 2 73 3 - 2.5-20.4 QQG VAL 104 - HB3 PRO 398 far 0 74 0 - 3.2-19.2 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 3.3-8.1 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 3.6-7.4 QD1 LEU 122 - HB3 PRO 398 far 0 74 0 - 4.6-21.5 QG2 ILE 100 - HB VAL 104 far 0 63 0 - 5.0-8.1 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 5.8-8.6 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 6.5-8.3 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 6.8-8.5 QD1 ILE 100 - HB VAL 404 far 0 99 0 - 7.3-14.9 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 7.3-13.5 QQG VAL 104 - HB VAL 404 far 0 100 0 - 7.9-16.6 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 8.3-11.9 QG2 ILE 100 - HB VAL 404 far 0 63 0 - 8.7-16.8 QD1 LEU 122 - HB VAL 404 far 0 100 0 - 10.0-19.4 Violated in 0 structures by 0.00 A. Peak 458 from c13no.peaks (3.97, 3.97, 59.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 105 + HA GLN 105 OK 100 100 - 100 Peak 459 from c13no.peaks (2.09, 3.97, 59.38 ppm; 2.91 A): 1 out of 11 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 114 - HA GLN 405 far 0 85 0 - 4.2-23.8 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 4.2-7.2 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 5.7-10.5 HG2 PRO 109 - HA GLN 405 far 0 97 0 - 6.2-28.5 HB2 LEU 118 - HA GLN 405 far 0 68 0 - 6.3-26.6 QB GLU 114 - HA GLN 105 far 0 85 0 - 7.0-10.9 HG3 PRO 98 - HA GLN 405 far 0 99 0 - 7.7-29.4 QB GLN 59 - HA GLN 405 far 0 92 0 - 8.6-14.8 HB3 PRO 58 - HA GLN 405 far 0 83 0 - 9.3-18.0 QB GLN 105 - HA GLN 405 far 0 100 0 - 9.6-28.8 Violated in 0 structures by 0.00 A. Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 1 out of 11 assignments used, quality = 0.98: * QG GLN 105 + HA GLN 105 OK 98 100 100 98 2.0-3.2 3.3=89, 1215/3.0=38, ~1216=25, 2.3/517=23...(8) HG2 GLU 114 - HA GLN 405 far 2 97 3 - 2.8-28.6 HG2 GLN 101 - HA GLN 105 far 0 68 0 - 5.0-8.6 HG2 GLN 101 - HA GLN 405 far 0 68 0 - 7.1-26.1 HG2 GLU 114 - HA GLN 105 far 0 97 0 - 7.5-10.7 HB2 PRO 98 - HA GLN 405 far 0 100 0 - 7.8-29.8 QG GLN 105 - HA GLN 405 far 0 100 0 - 8.0-29.0 HG2 GLU 60 - HA GLN 405 far 0 99 0 - 9.1-18.2 HB2 PRO 58 - HA GLN 105 far 0 99 0 - 9.4-15.6 HB2 PRO 58 - HA GLN 405 far 0 99 0 - 9.5-17.8 HB2 PRO 98 - HA GLN 105 far 0 100 0 - 9.9-12.7 Violated in 1 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 12 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 100 100 2.2-2.5 2.5=100 QA GLY 106 - QB GLN 105 far 0 78 0 - 3.4-3.7 QA GLY 121 - QB GLN 405 far 0 100 0 - 4.4-21.9 QA GLY 127 - QB GLN 105 far 0 99 0 - 7.0-17.4 HA GLN 91 - QB GLN 105 far 0 100 0 - 7.2-12.6 HA PRO 112 - QB GLN 105 far 0 99 0 - 8.0-11.6 HB3 SER 111 - QB GLN 405 far 0 83 0 - 8.1-25.4 HA PHE 92 - QB GLN 105 far 0 85 0 - 8.3-11.9 QA GLY 106 - QB GLN 405 far 0 78 0 - 8.4-28.3 HA GLN 59 - QB GLN 405 far 0 87 0 - 9.2-16.2 HA PRO 112 - QB GLN 405 far 0 99 0 - 9.6-22.3 HA GLN 105 - QB GLN 405 far 0 100 0 - 9.6-28.8 Violated in 0 structures by 0.00 A. Peak 462 from c13no.peaks (2.09, 2.09, 28.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 105 + QB GLN 105 OK 100 100 - 100 Peak 463 from c13no.peaks (2.40, 2.09, 28.70 ppm; 2.84 A): 1 out of 11 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 114 - QB GLN 405 far 0 97 0 - 4.5-26.5 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 4.6-6.9 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 6.8-9.6 HB2 PRO 98 - QB GLN 405 far 0 100 0 - 7.4-27.9 HB2 PRO 58 - QB GLN 405 far 0 99 0 - 8.2-16.8 HG2 GLN 101 - QB GLN 405 far 0 68 0 - 8.5-24.5 HB2 PRO 58 - QB GLN 105 far 0 99 0 - 8.6-14.6 HG2 GLU 114 - QB GLN 105 far 0 97 0 - 8.7-11.9 QG GLN 105 - QB GLN 405 far 0 100 0 - 9.0-27.0 HG2 GLU 60 - QB GLN 405 far 0 99 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 106 + QA GLY 106 OK 100 100 - 100 QA GLY 121 + QA GLY 121 OK 43 43 - 100 Peak 465 from c13no.peaks (4.33, 4.33, 55.72 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA GLN 107 + HA GLN 107 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 91 91 - 100 HA ARG 108 + HA ARG 108 OK 54 54 - 100 Peak 466 from c13no.peaks (2.30, 4.33, 55.72 ppm; 3.11 A): 1 out of 20 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 100 100 2.4-2.5 2.5=100 HB2 GLN 64 - HA ALA 61 far 2 84 3 - 3.3-6.0 QB GLN 107 - HA ARG 108 far 0 61 0 - 3.9-5.0 HG3 GLU 114 - HA ARG 408 far 0 30 0 - 4.7-29.3 HB VAL 88 - HA ALA 61 far 0 67 0 - 5.6-10.3 HG3 GLU 114 - HA GLN 407 far 0 60 0 - 6.6-29.7 HB2 GLN 64 - HA ALA 361 far 0 84 0 - 6.7-14.4 HB VAL 88 - HA ALA 361 far 0 67 0 - 6.7-10.7 HB VAL 119 - HA ALA 361 far 0 54 0 - 6.8-14.8 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 6.9-8.6 HG3 GLU 114 - HA GLN 107 far 0 60 0 - 7.0-10.1 HG3 GLU 114 - HA ALA 361 far 0 54 0 - 7.1-17.6 HB2 LEU 87 - HA ALA 61 far 0 57 0 - 8.2-14.6 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 8.2-23.5 HB VAL 119 - HA ALA 61 far 0 54 0 - 8.7-14.2 QB GLN 107 - HA ALA 361 far 0 96 0 - 8.9-18.7 QG GLU 125 - HA GLN 107 far 0 100 0 - 9.2-17.1 HB VAL 119 - HA GLN 107 far 0 60 0 - 9.3-12.8 HG2 PRO 97 - HA ALA 61 far 0 85 0 - 9.7-14.7 HB2 GLN 64 - HA ARG 408 far 0 49 0 - 9.9-25.6 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 2.0-2.5 3.4=100 HG2 GLU 113 - HA ALA 361 poor 19 59 33 - 1.6-11.8 HG3 GLN 59 - HA ALA 361 far 0 91 0 - 4.1-9.6 QG GLN 107 - HA ARG 108 far 0 61 0 - 5.8-6.4 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 6.7-9.4 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 6.7-13.0 HG2 GLU 113 - HA ARG 408 far 0 33 0 - 9.4-22.5 QG GLN 107 - HA ALA 361 far 0 96 0 - 9.9-20.3 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 7 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.4-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 2 96 3 - 3.9-5.0 HA LEU 122 - QB GLN 107 far 0 89 0 - 5.7-10.4 HB2 SER 111 - QB GLN 407 far 0 87 0 - 8.0-23.3 HA ARG 123 - QB GLN 107 far 0 100 0 - 8.5-12.6 HA ALA 61 - QB GLN 407 far 0 97 0 - 8.9-18.7 HB2 SER 111 - QB GLN 107 far 0 87 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 469 from c13no.peaks (2.30, 2.30, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 107 + QB GLN 107 OK 100 100 - 100 Peak 470 from c13no.peaks (2.44, 2.30, 29.57 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 QG GLN 107 - QB GLN 407 far 0 100 0 - 8.4-23.8 HG2 GLU 113 - QB GLN 407 far 0 65 0 - 8.7-19.3 HG3 GLN 59 - QB GLN 107 far 0 97 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 471 from c13no.peaks (4.46, 4.46, 62.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 109 + HA PRO 109 OK 100 100 - 100 Peak 472 from c13no.peaks (1.99, 4.46, 62.99 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 5.7-9.5 HB2 GLU 113 - HA PRO 409 far 0 68 0 - 6.4-22.9 HG LEU 93 - HA PRO 409 far 0 99 0 - 6.8-27.3 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.0-10.1 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 8.2-10.1 HB3 GLU 60 - HA PRO 409 far 0 93 0 - 8.8-19.0 HB VAL 104 - HA PRO 409 far 0 71 0 - 8.8-25.8 HB2 ARG 103 - HA PRO 109 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 4.16 A increased from 3.70 A): 2 out of 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 2.6-4.7 3856=77, 2.5/3867=57, 2.5/3862=54, 3857/553=47...(8) QB GLN 105 - HA PRO 409 far 2 97 3 - 4.1-27.6 HB2 LEU 118 - HA PRO 109 far 0 92 0 - 5.0-8.2 QB GLU 114 - HA PRO 409 far 0 99 0 - 6.3-23.7 QB GLN 105 - HA PRO 109 far 0 97 0 - 8.0-10.0 HB2 GLU 60 - HA PRO 409 far 0 83 0 - 8.0-18.3 HG2 PRO 109 - HA PRO 409 far 0 100 0 - 9.2-27.1 HB2 PRO 112 - HA PRO 109 far 0 99 0 - 9.3-10.6 QB GLN 59 - HA PRO 109 far 0 100 0 - 9.8-14.4 QB GLU 85 - HA PRO 109 far 0 89 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 HD2 PRO 109 - HA PRO 409 far 0 100 0 - 8.3-29.0 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 3.01 A increased from 2.54 A): 2 out of 18 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 + HB2 PRO 109 OK 31 99 40 77 1.9-4.5 3856/2.3=28, 1282/3704=24, 3857/3702=18, ~3867=17...(9) HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 3.6-6.6 QB GLN 105 - HB2 PRO 409 far 0 97 0 - 3.9-26.1 QB GLU 114 - HB2 PRO 409 far 0 99 0 - 5.5-21.9 HB2 GLU 60 - HB2 PRO 409 far 0 83 0 - 6.4-16.1 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 6.7-9.4 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 6.9-19.1 HG3 PRO 98 - HB3 PRO 126 far 0 97 0 - 8.1-21.1 QB GLN 105 - HB3 PRO 126 far 0 93 0 - 8.2-19.9 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.2-9.3 HG2 PRO 109 - HB2 PRO 409 far 0 100 0 - 8.3-25.2 QB GLN 59 - HB2 PRO 109 far 0 100 0 - 8.4-12.7 QB GLN 59 - HB2 PRO 409 far 0 100 0 - 8.5-13.3 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 8.6-19.3 HG3 PRO 98 - HB2 PRO 409 far 0 100 0 - 9.1-25.6 HB2 PRO 112 - HB2 PRO 409 far 0 99 0 - 9.3-18.2 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.0-3.0 3.0=100 HD2 PRO 109 - HB2 PRO 409 far 0 100 0 - 7.4-27.1 Violated in 0 structures by 0.00 A. Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 5 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA3 GLY 110 far 0 95 0 - 6.3-6.9 HA GLU 113 - HA3 GLY 410 far 0 81 0 - 7.1-21.0 HD3 PRO 112 - HA3 GLY 410 far 0 95 0 - 8.7-22.4 HA VAL 104 - HA3 GLY 110 far 0 78 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA2 GLY 110 far 0 60 0 - 5.4-5.9 HB2 SER 111 - HA2 GLY 410 far 0 60 0 - 7.3-24.9 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 110 + HA2 GLY 110 OK 100 100 - 100 Peak 483 from c13no.peaks (3.98, 3.98, 66.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 112 + HA PRO 112 OK 100 100 - 100 Peak 484 from c13no.peaks (2.10, 3.98, 66.42 ppm; 3.65 A): 1 out of 17 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB2 GLU 60 - HA PRO 412 far 9 63 15 - 2.7-12.1 QB GLN 59 - HA PRO 412 far 0 96 0 - 4.5-10.4 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 4.7-6.8 QB GLU 114 - HA PRO 112 far 0 90 0 - 4.8-6.1 QB GLN 59 - HA PRO 112 far 0 96 0 - 5.2-8.7 HB2 PRO 112 - HA PRO 412 far 0 100 0 - 5.6-12.3 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 6.2-10.4 QB GLU 85 - HA PRO 112 far 0 71 0 - 6.6-10.3 HB2 LEU 118 - HA PRO 112 far 0 76 0 - 6.7-10.6 QB GLU 114 - HA PRO 412 far 0 90 0 - 7.3-17.2 HB3 PRO 58 - HA PRO 412 far 0 76 0 - 7.5-12.6 HG2 PRO 109 - HA PRO 412 far 0 99 0 - 7.6-20.3 QB GLN 105 - HA PRO 112 far 0 100 0 - 8.0-11.6 QB GLU 67 - HA PRO 412 far 0 73 0 - 8.5-16.8 QB GLU 85 - HA PRO 412 far 0 71 0 - 8.9-16.3 QB GLN 105 - HA PRO 412 far 0 100 0 - 9.6-22.3 Violated in 0 structures by 0.00 A. Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HG2 PRO 112 - HA PRO 412 far 0 100 0 - 6.6-13.7 Violated in 0 structures by 0.00 A. Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 92 - HB2 PRO 412 far 7 95 8 - 3.2-10.7 HA GLN 59 - HB2 PRO 112 far 2 73 3 - 3.2-6.9 HA GLN 91 - HB2 PRO 412 lone 0 97 25 1 1.9-14.5 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 4.2-7.0 HA GLN 59 - HB2 PRO 412 far 0 73 0 - 5.4-9.2 HA PRO 112 - HB2 PRO 412 far 0 100 0 - 5.6-12.3 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 5.9-7.1 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 6.6-10.9 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.3-13.5 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 9.9-14.8 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 3 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.1-11.5 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 9.3-13.4 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 19 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 GLU 60 - HA GLU 413 far 17 96 18 - 2.0-12.4 HG LEU 93 - HA GLU 413 far 8 83 10 - 1.7-18.4 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 4.5-15.9 HG LEU 68 - HA ARG 66 far 0 37 0 - 5.3-8.3 HB2 PRO 109 - HA GLU 413 far 0 68 0 - 5.4-19.3 HG LEU 93 - HA GLU 113 far 0 83 0 - 5.5-12.9 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 6.2-13.9 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.4-8.5 HB2 GLU 81 - HA ARG 366 far 0 57 0 - 7.5-14.3 HG LEU 68 - HA GLU 413 far 0 76 0 - 8.0-18.1 HB2 GLU 113 - HA GLU 413 far 0 100 0 - 8.0-16.2 HB3 GLU 60 - HA GLU 113 far 0 96 0 - 8.3-12.6 QB GLN 82 - HA ARG 66 far 0 44 0 - 8.3-13.3 HB2 GLU 113 - HA ARG 366 far 0 58 0 - 8.7-12.3 HB3 PRO 98 - HA GLU 413 far 0 63 0 - 9.5-20.2 HG LEU 68 - HA ARG 366 far 0 37 0 - 9.5-14.8 QB GLN 82 - HA ARG 366 far 0 44 0 - 9.6-15.1 QB GLU 54 - HA GLU 413 far 0 100 0 - 9.8-18.5 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 = 0.98: * HG3 GLU 113 + HA GLU 113 OK 98 100 98 100 2.1-3.5 1431=100, 1.8/1429=70, 1267/2.9=44, 3839/3842=32...(13) HG3 PRO 58 - HA GLU 113 far 0 60 0 - 4.2-11.1 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 5.2-14.8 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 5.7-15.7 HG3 GLU 67 - HA ARG 66 far 0 26 0 - 5.8-7.0 HG3 GLU 113 - HA GLU 413 far 0 100 0 - 6.0-16.2 HG3 PRO 58 - HA GLU 413 far 0 60 0 - 7.2-11.9 HG3 GLU 113 - HA ARG 366 far 0 58 0 - 7.8-12.1 HB2 MET 83 - HA ARG 66 far 0 57 0 - 9.0-11.7 HB2 MET 83 - HA ARG 366 far 0 57 0 - 9.1-14.2 HG3 GLU 67 - HA ARG 366 far 0 26 0 - 9.4-13.4 HG3 GLU 67 - HA GLU 413 far 0 57 0 - 9.5-18.3 HG3 GLU 81 - HA ARG 366 far 0 57 0 - 9.6-15.2 Violated in 1 structures by 0.02 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 18 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.1-3.1 1429=100, 1.8/1431=77, 1266/2.9=50, ~1267=31...(13) HG3 GLN 64 - HA GLU 413 far 11 89 13 - 1.3-16.2 QB GLU 90 - HA GLU 413 far 2 99 3 - 3.7-16.4 HG3 GLN 59 - HA GLU 113 far 2 90 3 - 3.9-8.7 QB GLU 90 - HA ARG 366 far 0 56 0 - 5.0-12.2 HG3 GLN 59 - HA GLU 413 far 0 90 0 - 5.1-13.6 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 5.7-13.5 HG2 GLU 113 - HA GLU 413 far 0 100 0 - 6.3-15.2 QB GLU 90 - HA ARG 66 far 0 56 0 - 6.7-8.6 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 7.0-9.8 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 7.1-9.8 HG3 GLN 64 - HA GLU 113 far 0 89 0 - 7.1-16.3 HG2 GLU 113 - HA ARG 366 far 0 58 0 - 7.3-10.6 HG3 GLN 59 - HA ARG 366 far 0 47 0 - 8.2-15.0 QG GLN 107 - HA GLU 413 far 0 65 0 - 8.5-20.1 HG3 GLN 64 - HA ARG 366 far 0 46 0 - 9.0-14.2 QG GLN 82 - HA ARG 66 far 0 41 0 - 9.3-13.1 QB GLU 90 - HA GLU 113 far 0 99 0 - 9.5-13.4 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 27 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 4.3-11.9 HD3 PRO 112 - HB2 GLU 413 far 0 99 0 - 4.4-16.5 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 4.5-15.9 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 4.6-11.9 HA3 GLY 94 - HB2 GLU 413 far 0 97 0 - 4.9-15.8 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 4.9-6.6 HA LEU 62 - HB2 GLU 413 far 0 89 0 - 5.2-11.9 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-6.5 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.5-7.2 HA2 GLY 110 - HB2 GLU 413 far 0 81 0 - 6.1-22.9 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 6.2-13.9 HA VAL 104 - QB GLU 399 far 0 59 0 - 6.5-21.7 HA ARG 66 - HB2 GLU 381 far 0 67 0 - 7.5-14.3 HD2 PRO 126 - QB GLU 399 far 0 36 0 - 7.5-21.0 HD3 PRO 58 - QB GLU 399 far 0 46 0 - 7.8-11.7 HA GLU 113 - HB2 GLU 413 far 0 100 0 - 8.0-16.2 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 8.0-14.9 HD3 PRO 58 - QB GLU 99 far 0 46 0 - 8.1-13.6 HA2 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.5-10.5 HA ARG 66 - HB2 GLU 413 far 0 100 0 - 8.7-12.3 HD3 PRO 58 - HB2 GLU 113 far 0 89 0 - 8.8-14.2 HD3 PRO 58 - HB2 GLU 413 far 0 89 0 - 9.0-15.8 HD2 PRO 97 - QB GLU 399 far 0 42 0 - 9.1-17.2 HA LEU 62 - HB2 GLU 81 far 0 53 0 - 9.4-19.7 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.5-10.8 HA3 GLY 94 - QB GLU 99 far 0 54 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 + QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 3.01 A increased from 2.83 A): 2 out of 13 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.2-3.0 2.9=100 HG3 GLU 67 - HB2 GLU 381 far 4 31 13 - 1.9-18.6 HG3 GLU 67 - HB2 GLU 81 far 0 31 0 - 5.5-21.7 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 6.1-8.5 HG3 GLU 113 - HB2 GLU 413 far 0 100 0 - 6.5-17.7 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 6.8-13.8 HG3 GLU 67 - HB2 GLU 413 far 0 57 0 - 6.8-19.0 HG3 PRO 58 - QB GLU 399 far 0 28 0 - 6.9-14.2 HB2 MET 83 - HB2 GLU 381 far 0 66 0 - 7.1-18.6 HG3 PRO 58 - QB GLU 99 far 0 28 0 - 7.5-13.3 HG3 GLU 81 - HB2 GLU 381 far 0 66 0 - 8.4-24.5 HG3 GLU 67 - HB2 GLU 113 far 0 57 0 - 9.2-20.3 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 17 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLN 64 - HB2 GLU 413 poor 9 89 33 32 1.3-18.4 3.5/925=25, 3.5/916=8 QG GLN 82 - HB2 GLU 81 far 7 49 15 - 3.0-6.1 QB GLU 90 - HB2 GLU 413 far 2 99 3 - 2.6-16.4 HG3 GLN 71 - HB2 GLU 381 far 1 55 3 - 3.1-20.2 HG3 GLN 71 - HB2 GLU 81 far 0 55 0 - 4.4-19.3 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 6.2-11.2 HG3 GLN 59 - HB2 GLU 413 far 0 90 0 - 6.7-16.3 QG GLN 82 - HB2 GLU 381 far 0 49 0 - 6.8-21.2 QG GLN 107 - QB GLU 399 far 0 31 0 - 6.9-20.4 HG2 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.4-16.8 QB GLU 90 - HB2 GLU 381 far 0 65 0 - 7.8-18.1 HG3 GLN 64 - HB2 GLU 113 far 0 89 0 - 8.0-17.4 QB GLU 90 - HB2 GLU 81 far 0 65 0 - 8.5-14.8 QG GLN 107 - HB2 GLU 413 far 0 65 0 - 8.9-22.2 HG3 GLN 64 - HB2 GLU 381 far 0 53 0 - 9.0-20.6 HG3 GLN 59 - QB GLU 399 far 0 48 0 - 10.0-15.2 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 22 assignments used, quality = 1.00: * HG3 GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-3.6 1446=95, 3865/3.6=39, ~1276=35, ~3869=35...(8) HB VAL 119 - HA TYR 352 far 2 69 3 - 2.8-14.1 HG2 PRO 58 - HA TYR 352 far 0 65 0 - 4.0-10.9 QB GLN 107 - HA GLU 414 far 0 60 0 - 4.1-22.7 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 5.2-8.8 QG GLU 54 - HA TYR 52 far 0 67 0 - 5.8-7.8 QB GLN 107 - HA GLU 114 far 0 60 0 - 6.0-8.0 HB2 GLN 64 - HA GLU 414 far 0 95 0 - 6.1-20.8 QG GLU 54 - HA TYR 352 far 0 67 0 - 7.0-14.0 HG3 GLU 114 - HA GLU 414 far 0 100 0 - 7.0-23.0 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 7.4-10.8 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.6-10.3 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 7.8-12.5 HG3 GLU 114 - HA TYR 352 far 0 69 0 - 7.9-19.1 HB VAL 119 - HA TYR 52 far 0 69 0 - 7.9-11.5 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 8.0-9.6 HB2 LEU 89 - HA GLU 414 far 0 100 0 - 8.4-20.3 HB2 LEU 89 - HA GLU 114 far 0 100 0 - 8.8-11.5 HG2 PRO 97 - HA TYR 352 far 0 59 0 - 9.2-15.5 HB VAL 119 - HA GLU 414 far 0 100 0 - 9.3-19.0 QB GLN 107 - HA TYR 352 far 0 34 0 - 9.4-19.6 HB2 GLN 64 - HA TYR 352 far 0 60 0 - 10.0-17.0 Violated in 0 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 30 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 QB GLN 59 - HA TYR 352 far 10 68 15 - 0.8-7.9 HB2 GLU 60 - HA TYR 352 far 9 61 15 - 2.5-11.3 HB2 GLU 60 - HA TYR 52 far 5 61 8 - 2.8-8.5 HG2 PRO 109 - HA GLU 414 far 2 99 3 - 2.8-23.2 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 4.1-7.8 HB2 GLU 60 - HA GLU 414 far 0 96 0 - 4.1-14.7 QB GLN 59 - HA TYR 52 far 0 68 0 - 5.2-10.5 QB GLN 59 - HA GLU 114 far 0 100 0 - 5.6-10.0 QB GLN 105 - HA GLU 414 far 0 85 0 - 5.8-23.2 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 6.0-8.0 HB3 GLN 64 - HA GLU 414 far 0 65 0 - 6.2-21.6 QG GLU 90 - HA GLU 414 far 0 68 0 - 6.3-21.9 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 6.5-10.3 HB2 LEU 118 - HA TYR 352 far 0 66 0 - 6.5-18.5 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 6.6-9.0 HB2 PRO 112 - HA TYR 352 far 0 56 0 - 6.8-13.9 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 6.9-7.9 QB GLU 114 - HA TYR 352 far 0 69 0 - 6.9-17.3 QB GLU 114 - HA GLU 414 far 0 100 0 - 7.3-21.0 QB GLN 59 - HA GLU 414 far 0 100 0 - 7.8-14.6 HG3 PRO 97 - HA TYR 352 far 0 59 0 - 7.8-15.2 HG3 PRO 98 - HA GLU 414 far 0 96 0 - 8.0-21.6 HB2 LEU 118 - HA GLU 414 far 0 99 0 - 8.0-23.7 QB GLU 85 - HA GLU 114 far 0 98 0 - 8.6-12.5 HB2 PRO 112 - HA TYR 52 far 0 56 0 - 9.3-13.4 QB GLN 105 - HA GLU 114 far 0 85 0 - 9.5-13.9 HG2 PRO 109 - HA TYR 352 far 0 65 0 - 9.6-20.0 HB3 GLN 64 - HA TYR 352 far 0 38 0 - 9.6-17.3 HB2 PRO 112 - HA GLU 414 far 0 90 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 0 out of 15 assignments used, quality = 0.00: * HG2 GLU 114 + HA GLU 114 far 5 100 5 - 3.1-4.2 HG2 GLU 60 + HA TYR 52 far 4 56 8 - 3.2-8.3 HB2 PRO 58 + HA TYR 352 far 2 68 3 - 3.0-9.2 HG2 GLU 60 + HA TYR 352 far 0 56 0 - 3.7-12.7 HG2 GLU 60 + HA GLU 414 far 0 90 0 - 4.2-16.7 QG GLN 105 + HA GLU 414 far 0 97 0 - 4.2-23.0 HB2 PRO 58 + HA TYR 52 far 0 68 0 - 5.2-8.3 HG2 GLU 114 + HA GLU 414 far 0 100 0 - 5.9-24.2 HG2 GLN 101 + HA GLU 414 far 0 90 0 - 7.0-19.2 HG2 GLN 101 + HA TYR 52 far 0 56 0 - 8.0-10.4 HB2 PRO 58 + HA GLU 114 far 0 100 0 - 8.3-10.8 HB2 PRO 98 + HA GLU 414 far 0 98 0 - 8.6-21.9 HG2 GLN 101 + HA GLU 114 far 0 90 0 - 8.9-15.3 HG2 GLU 114 + HA TYR 352 far 0 69 0 - 8.9-20.2 QG GLN 105 + HA GLU 114 far 0 97 0 - 9.3-14.2 Violated in 17 structures by 0.24 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 8 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HA TYR 52 - QB GLU 414 far 0 93 0 - 6.9-17.3 HA GLU 114 - QB GLU 414 far 0 100 0 - 7.3-21.0 HA ALA 63 - QB GLU 114 far 0 93 0 - 7.3-14.4 HA ALA 63 - QB GLU 414 far 0 93 0 - 8.8-15.1 HA GLU 85 - QB GLU 114 far 0 93 0 - 9.0-11.6 HD2 PRO 58 - QB GLU 114 far 0 100 0 - 9.5-14.5 HD2 PRO 58 - QB GLU 414 far 0 100 0 - 9.6-15.4 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 12 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLN 107 - QB GLU 114 far 0 60 0 - 4.7-7.1 QB GLN 107 - QB GLU 414 far 0 60 0 - 5.2-21.5 HB2 GLN 64 - QB GLU 414 far 0 95 0 - 5.3-19.7 HB2 LEU 89 - QB GLU 414 far 0 100 0 - 6.6-19.1 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 6.8-9.0 HB VAL 119 - QB GLU 114 far 0 100 0 - 8.1-10.8 HG3 GLU 114 - QB GLU 414 far 0 100 0 - 8.2-21.6 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 8.5-13.3 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 8.6-12.6 HG3 GLU 67 - QB GLU 414 far 0 90 0 - 9.0-21.4 HB VAL 119 - QB GLU 414 far 0 100 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 511 from c13no.peaks (2.11, 2.11, 30.97 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLU 114 + QB GLU 114 OK 100 100 - 100 Peak 512 from c13no.peaks (2.39, 2.11, 30.97 ppm; 3.26 A): 1 out of 11 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.3 2.5=100 HG2 GLU 60 - QB GLU 414 far 0 90 0 - 4.3-15.7 QG GLN 105 - QB GLU 414 far 0 97 0 - 4.6-21.9 HG2 GLN 101 - QB GLU 414 far 0 90 0 - 6.7-18.6 HG2 GLU 114 - QB GLU 414 far 0 100 0 - 7.1-22.3 QG GLN 105 - QB GLU 114 far 0 97 0 - 8.0-11.5 HG2 GLU 67 - QB GLU 414 far 0 90 0 - 8.2-20.1 HG2 GLN 101 - QB GLU 114 far 0 90 0 - 8.3-13.6 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.6-11.2 HB2 PRO 98 - QB GLU 414 far 0 98 0 - 9.1-21.4 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 9.7-13.1 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 10 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.5-4.0 QB ALA 115 - HA ALA 416 far 0 95 0 - 4.8-12.2 QB ALA 55 - HA ALA 416 far 0 56 0 - 5.0-13.4 HG LEU 62 - HA ALA 116 far 0 88 0 - 5.0-9.2 QB ALA 115 - HA ALA 415 far 0 100 0 - 5.1-15.9 QB ALA 55 - HA ALA 415 far 0 63 0 - 6.3-17.2 HG LEU 62 - HA ALA 115 far 0 96 0 - 6.6-10.0 HG LEU 62 - HA ALA 416 far 0 88 0 - 7.8-11.1 QB ALA 55 - HA ALA 116 far 0 56 0 - 8.1-13.4 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 12 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 116 - QB ALA 115 far 0 96 0 - 3.5-4.0 HA LEU 89 - QB ALA 115 far 0 100 0 - 3.8-6.8 HA ALA 116 - QB ALA 415 far 0 96 0 - 4.8-12.2 HA ALA 115 - QB ALA 415 far 0 100 0 - 5.1-15.9 HA GLN 59 - QB ALA 115 far 0 85 0 - 5.1-7.5 HA GLN 59 - QB ALA 415 far 0 85 0 - 5.7-8.7 QA GLY 106 - QB ALA 115 far 0 92 0 - 6.5-8.4 HA LEU 65 - QB ALA 415 far 0 85 0 - 7.1-14.4 QA GLY 106 - QB ALA 415 far 0 92 0 - 7.2-20.8 HA LEU 89 - QB ALA 415 far 0 100 0 - 7.6-14.6 HA LEU 65 - QB ALA 115 far 0 85 0 - 9.0-12.8 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 3 100 3 - 2.2-8.4 QB ALA 116 - HA ALA 415 far 0 95 0 - 4.0-12.1 QB ALA 116 - HA ALA 115 far 0 95 0 - 4.7-5.0 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 3 100 3 - 2.2-8.4 HA ALA 115 - QB ALA 416 far 0 96 0 - 4.0-12.1 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 5.8-13.3 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.4-8.2 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.4-12.2 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.9-12.7 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.2-17.2 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-12.6 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 8.9-14.1 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.1-12.2 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 11 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 117 - HA GLU 353 far 0 99 0 - 3.6-16.5 HB2 LEU 96 - HA ALA 417 far 0 78 0 - 4.2-14.0 QB ALA 63 - HA ALA 117 far 0 65 0 - 5.0-13.5 QB ALA 117 - HA ALA 417 far 0 100 0 - 6.0-15.3 HB2 LEU 96 - HA GLU 53 far 0 75 0 - 6.7-11.1 HB2 LEU 96 - HA ALA 117 far 0 78 0 - 7.1-12.7 QB ALA 63 - HA ALA 417 far 0 65 0 - 8.5-12.8 QB ALA 63 - HA GLU 53 far 0 62 0 - 8.7-12.8 QB ALA 63 - HA GLU 353 far 0 62 0 - 9.2-13.1 QG ARG 108 - HA ALA 417 far 0 99 0 - 9.2-23.9 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 17 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 lone 4 49 53 14 2.1-4.0 2225=14 HA THR 56 - QB ALA 417 lone 0 96 25 0 1.8-12.6 HA GLU 53 - QB ALA 417 far 0 99 0 - 3.6-16.5 HA GLU 60 - QB ALA 363 far 0 49 0 - 5.0-9.4 HA ALA 117 - QB ALA 63 far 0 64 0 - 5.0-13.5 HA THR 56 - QB ALA 117 far 0 96 0 - 5.7-16.0 HA THR 56 - QB ALA 63 far 0 57 0 - 6.0-10.5 HA ALA 117 - QB ALA 417 far 0 100 0 - 6.0-15.3 HA GLU 67 - QB ALA 63 far 0 31 0 - 6.2-9.1 HA GLU 60 - QB ALA 417 far 0 87 0 - 6.3-11.0 HA GLU 60 - QB ALA 117 far 0 87 0 - 6.4-12.4 HA GLU 67 - QB ALA 363 far 0 31 0 - 8.4-11.3 HA ALA 117 - QB ALA 363 far 0 64 0 - 8.5-12.8 HA GLU 53 - QB ALA 63 far 0 61 0 - 8.7-12.8 HA THR 56 - QB ALA 363 far 0 57 0 - 9.1-14.3 HA GLU 53 - QB ALA 363 far 0 61 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 117 + QB ALA 117 OK 100 100 - 100 QB ALA 63 + QB ALA 63 OK 35 35 - 100 Peak 525 from c13no.peaks (4.19, 4.19, 57.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 118 + HA LEU 118 OK 100 100 - 100 Peak 526 from c13no.peaks (2.12, 4.19, 57.59 ppm; 3.70 A): 1 out of 12 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 3 68 5 - 3.8-23.6 HG3 PRO 98 - HA LEU 418 far 2 85 3 - 3.3-21.2 QB GLU 114 - HA LEU 118 far 0 99 0 - 5.5-8.6 HG3 PRO 97 - HA LEU 418 far 0 81 0 - 6.3-16.0 QB GLN 59 - HA LEU 118 far 0 97 0 - 6.7-12.2 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 6.8-10.6 HB2 LEU 118 - HA LEU 418 far 0 100 0 - 7.9-24.4 HB2 GLU 60 - HA LEU 418 far 0 100 0 - 8.3-14.5 HG2 PRO 109 - HA LEU 418 far 0 92 0 - 8.7-24.5 QB GLN 105 - HA LEU 118 far 0 68 0 - 8.9-11.5 QB GLN 59 - HA LEU 418 far 0 97 0 - 9.2-14.8 Violated in 0 structures by 0.00 A. Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 QB ALA 102 - HA LEU 418 far 0 83 0 - 5.8-20.2 HB3 LEU 118 - HA LEU 418 far 0 100 0 - 6.4-25.0 QB ALA 102 - HA LEU 118 far 0 83 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.89 A increased from 3.46 A): 1 out of 13 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.3-3.8 888=96, 2.1/887=93, 3912/3.0=63, ~3916=36...(8) HG LEU 122 - HA LEU 118 far 18 100 18 - 3.1-5.2 HB3 ARG 103 - HA LEU 418 far 0 87 0 - 4.3-24.8 HB3 GLN 101 - HA LEU 418 far 0 90 0 - 4.6-20.5 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 5.9-9.5 HG LEU 122 - HA LEU 418 far 0 100 0 - 6.0-22.7 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.7-14.1 HB2 LEU 93 - HA LEU 418 far 0 100 0 - 7.7-23.6 HB3 GLU 113 - HA LEU 118 far 0 90 0 - 7.8-10.9 HG LEU 118 - HA LEU 418 far 0 100 0 - 8.1-22.4 HB3 GLU 125 - HA LEU 418 far 0 100 0 - 8.7-25.3 HB3 GLU 113 - HA LEU 418 far 0 90 0 - 9.7-22.9 HB3 GLN 101 - HA LEU 118 far 0 90 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 1 out of 8 assignments used, quality = 0.69: QD2 LEU 118 + HA LEU 118 OK 69 89 80 98 1.9-4.1 887=89, 2.1/528=40, 3916/3.0=35, ~3912=18...(8) ! QD1 LEU 118 - HA LEU 118 far 10 100 10 - 3.0-4.1 QD1 LEU 93 - HA LEU 418 far 0 100 0 - 4.5-20.8 QD1 LEU 118 - HA LEU 418 far 0 100 0 - 6.0-19.7 HB3 LEU 96 - HA LEU 418 far 0 96 0 - 6.5-17.1 HB3 LEU 96 - HA LEU 118 far 0 96 0 - 7.2-12.2 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 8.0-11.4 QD2 LEU 118 - HA LEU 418 far 0 89 0 - 8.3-20.3 Violated in 7 structures by 0.34 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 1 out of 10 assignments used, quality = 0.80: * QD2 LEU 118 + HA LEU 118 OK 80 100 80 100 1.9-4.1 887=100, 2.1/528=40, 3916/3.0=39, ~3912=18...(9) QD1 LEU 118 - HA LEU 118 far 9 89 10 - 3.0-4.1 QG2 ILE 100 - HA LEU 418 far 2 92 3 - 2.9-15.5 QD1 LEU 93 - HA LEU 418 far 0 83 0 - 4.5-20.8 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 5.7-9.6 QD1 LEU 118 - HA LEU 418 far 0 89 0 - 6.0-19.7 HB3 LEU 96 - HA LEU 418 far 0 100 0 - 6.5-17.1 HB3 LEU 96 - HA LEU 118 far 0 100 0 - 7.2-12.2 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 8.0-11.4 QD2 LEU 118 - HA LEU 418 far 0 100 0 - 8.3-20.3 Violated in 7 structures by 0.34 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 6 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 - 6.0-10.9 HA2 GLY 57 - HB2 LEU 418 far 0 90 0 - 6.5-16.8 HA LEU 118 - HB2 LEU 418 far 0 100 0 - 7.9-24.4 HA ARG 103 - HB2 LEU 418 far 0 97 0 - 8.5-26.2 HA2 GLY 57 - HB2 LEU 118 far 0 90 0 - 9.1-16.0 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 418 far 0 83 0 - 7.1-21.4 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 7.5-12.1 HB3 LEU 118 - HB2 LEU 418 far 0 100 0 - 8.3-25.4 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 14 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 far 8 100 8 - 3.0-6.3 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 4.4-9.3 HB3 GLN 101 - HB2 LEU 418 far 0 90 0 - 5.3-22.1 HB2 LEU 93 - HB2 LEU 418 far 0 100 0 - 6.0-24.4 HB3 ARG 103 - HB2 LEU 418 far 0 87 0 - 7.0-24.8 HB3 GLN 101 - HB2 LEU 118 far 0 90 0 - 7.2-13.4 HB3 GLU 113 - HB2 LEU 118 far 0 90 0 - 7.9-11.2 HG LEU 122 - HB2 LEU 418 far 0 100 0 - 8.2-23.5 HG LEU 118 - HB2 LEU 418 far 0 100 0 - 8.6-22.8 HB3 GLU 113 - HB2 LEU 418 far 0 90 0 - 8.7-22.9 HB3 PRO 112 - HB2 LEU 118 far 0 68 0 - 8.9-12.8 HB2 LEU 93 - HB2 LEU 118 far 0 100 0 - 9.2-13.1 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 9.3-15.5 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 2.1-3.1 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 - 3.0-21.7 HB3 LEU 96 - HB2 LEU 418 far 0 96 0 - 3.8-17.3 HB3 LEU 96 - HB2 LEU 118 far 0 96 0 - 4.8-12.0 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 5.6-9.6 QD2 LEU 118 - HB2 LEU 418 far 0 89 0 - 7.1-20.5 QD1 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.3-19.9 QG1 VAL 88 - HB2 LEU 118 far 0 71 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 2 out of 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 2.1-3.1 3.1=100 QD1 LEU 93 - HB2 LEU 418 far 2 83 3 - 3.0-21.7 HB3 LEU 96 - HB2 LEU 418 far 0 100 0 - 3.8-17.3 QG2 ILE 100 - HB2 LEU 418 far 0 92 0 - 4.4-16.3 HB3 LEU 96 - HB2 LEU 118 far 0 100 0 - 4.8-12.0 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.1-10.9 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 5.6-9.6 QD2 LEU 118 - HB2 LEU 418 far 0 100 0 - 7.1-20.5 QD1 LEU 118 - HB2 LEU 418 far 0 89 0 - 7.3-19.9 QG1 VAL 88 - HB2 LEU 118 far 0 99 0 - 8.8-13.0 Violated in 0 structures by 0.00 A. Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.2-2.9 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.4-9.6 HA LEU 118 - HB3 LEU 418 far 0 100 0 - 6.4-25.0 HA ARG 103 - HB3 LEU 418 far 0 97 0 - 6.9-27.5 HA2 GLY 57 - HB3 LEU 418 far 0 90 0 - 7.4-18.4 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 25 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 MET 83 -?HB3 LEU 73 far 3 26 10 - 2.3-6.1 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 4.5-8.4 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 4.9-8.9 QB GLN 105 - HB3 LEU 418 far 0 68 0 - 5.1-25.1 HG3 PRO 97 - HB3 LEU 418 far 0 81 0 - 5.4-18.1 HG3 PRO 98 - HB3 LEU 418 far 0 85 0 - 5.5-23.4 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 6.9-9.8 QB GLN 59 - HB3 LEU 118 far 0 97 0 - 8.1-13.2 HB2 LEU 118 - HB3 LEU 418 far 0 100 0 - 8.3-25.4 HB2 GLU 60 - HB3 LEU 418 far 0 100 0 - 8.7-15.8 QB GLU 114 - HB3 LEU 418 far 0 99 0 - 8.7-23.1 QB GLN 59 - HB3 LEU 418 far 0 97 0 - 9.0-15.2 HG2 PRO 109 - HB3 LEU 418 far 0 92 0 - 9.3-25.5 HB2 PRO 112 - HB3 LEU 118 far 0 76 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 1 out of 18 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 HG LEU 122 - HB3 LEU 118 far 15 100 15 - 3.3-5.6 HB3 GLN 101 - HB3 LEU 418 far 0 90 0 - 4.3-21.7 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.4-7.7 HB3 ARG 103 - HB3 LEU 418 far 0 87 0 - 5.6-26.2 HG LEU 118 - HB3 LEU 418 far 0 100 0 - 7.0-23.5 HB3 GLN 101 - HB3 LEU 118 far 0 90 0 - 7.5-12.6 HB2 LEU 93 - HB3 LEU 418 far 0 100 0 - 7.7-24.7 HB3 GLU 113 - HB3 LEU 418 far 0 90 0 - 8.1-23.2 HG LEU 122 - HB3 LEU 418 far 0 100 0 - 8.2-23.9 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 8.5-13.4 HB3 GLU 113 - HB3 LEU 118 far 0 90 0 - 8.6-11.3 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.7-14.1 HB3 PRO 112 - HB3 LEU 118 far 0 68 0 - 9.9-13.3 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 2.1-2.5 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.0-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 418 far 0 100 0 - 4.5-21.5 HB3 LEU 96 - HB3 LEU 418 far 0 96 0 - 5.3-18.0 QD2 LEU 118 - HB3 LEU 418 far 0 89 0 - 5.9-21.1 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.1-10.2 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 6.4-12.1 QD1 LEU 118 - HB3 LEU 418 far 0 100 0 - 7.4-20.5 Violated in 0 structures by 0.00 A. Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 2 out of 18 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 2.1-2.5 3.1=100 QD2 LEU 86 -?HB3 LEU 73 poor 15 32 48 - 2.0-6.6 QG2 ILE 100 - HB3 LEU 418 far 0 92 0 - 3.8-17.1 QD1 LEU 93 - HB3 LEU 418 far 0 83 0 - 4.5-21.5 HB3 LEU 96 - HB3 LEU 418 far 0 100 0 - 5.3-18.0 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 5.8-10.1 QD2 LEU 118 - HB3 LEU 418 far 0 100 0 - 5.9-21.1 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 6.1-10.2 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 6.4-12.1 QD1 LEU 118 - HB3 LEU 418 far 0 89 0 - 7.4-20.5 Violated in 0 structures by 0.00 A. Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 1 out of 10 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 97 - HA VAL 419 far 2 93 3 - 2.0-17.1 QB GLN 107 - HA VAL 119 far 0 60 0 - 4.7-8.5 QG GLU 54 - HA VAL 119 far 0 99 0 - 4.8-11.3 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 5.0-8.5 HG2 PRO 58 - HA VAL 419 far 0 98 0 - 5.0-12.9 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 5.2-9.7 HB VAL 119 - HA VAL 419 far 0 100 0 - 5.6-17.5 HG3 GLU 114 - HA VAL 119 far 0 100 0 - 7.3-11.7 QG GLU 54 - HA VAL 419 far 0 99 0 - 7.6-15.7 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 2.0-3.1 3.2=100 QG1 VAL 119 - HA VAL 419 far 0 100 0 - 6.1-15.2 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 2.3-3.2 3.2=100 QG2 VAL 119 - HA VAL 419 far 0 100 0 - 3.7-13.5 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 119 - HB VAL 419 far 0 100 0 - 5.6-17.5 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 - 4.6-13.4 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 3 100 3 - 2.2-11.7 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 4 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 ASP 120 - HA ASP 420 far 0 100 0 - 5.7-15.8 QB TYR 52 - HA ASP 420 far 0 83 0 - 6.2-12.1 QB TYR 52 - HA ASP 120 far 0 83 0 - 7.2-10.1 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 2 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 ASP 120 - HA ASP 420 far 0 100 0 - 4.2-14.1 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 2.2-3.0 3.0=100 HA ASP 120 - HB2 ASP 420 far 0 100 0 - 5.7-15.8 HA GLU 125 - HB2 ASP 420 far 0 68 0 - 7.8-22.7 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 3 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 ASP 120 - HB2 ASP 420 far 0 100 0 - 5.7-15.1 HG2 GLN 64 - HB2 ASP 120 far 0 99 0 - 9.5-20.4 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 2.2-3.0 3.0=100 HA ASP 120 - HB3 ASP 420 far 0 100 0 - 4.2-14.1 HA GLU 125 - HB3 ASP 420 far 0 68 0 - 9.1-21.6 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 4 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 - 4.4-10.9 HB2 ASP 120 - HB3 ASP 420 far 0 100 0 - 5.7-15.1 QB TYR 52 - HB3 ASP 120 far 0 83 0 - 6.8-11.2 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 7 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.2-10.7 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.3-7.0 HG2 ARG 123 - HA LEU 422 far 0 68 0 - 7.2-20.2 HG LEU 96 - HA LEU 422 far 0 68 0 - 8.8-20.0 HG LEU 96 - HA LEU 122 far 0 68 0 - 9.2-13.2 HG2 ARG 103 - HA LEU 422 far 0 92 0 - 9.5-25.0 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 8 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.7-3.8 3.7=100 HB3 ARG 103 - HA LEU 122 far 7 87 8 - 3.8-8.8 HB3 GLU 125 - HA LEU 122 lone 4 100 28 16 2.0-9.2 1337/6.9=16 HB3 GLU 125 - HA LEU 422 far 0 100 0 - 5.6-23.9 HG LEU 118 - HA LEU 122 far 0 100 0 - 7.6-9.9 HB3 GLN 101 - HA LEU 422 far 0 90 0 - 8.6-23.3 HG LEU 122 - HA LEU 422 far 0 100 0 - 9.0-24.0 HB3 ARG 103 - HA LEU 422 far 0 87 0 - 9.4-26.3 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 8 assignments used, quality = 0.31: QD2 LEU 122 + HA LEU 122 OK 31 100 33 96 1.9-3.6 934=47, 3991/2.9=27, 569/3.0=20, 3992/3.6=19...(19) ! QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QD1 ILE 100 - HA LEU 422 far 0 97 0 - 3.9-15.3 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.5-8.5 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 6.1-8.6 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 6.4-19.7 QQG VAL 104 - HA LEU 422 far 0 100 0 - 8.0-18.3 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.2-21.0 Violated in 14 structures by 0.44 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 1 out of 8 assignments used, quality = 0.31: * QD2 LEU 122 + HA LEU 122 OK 31 100 33 96 1.9-3.6 934=47, 3991/2.9=27, 570/3.0=20, 3992/3.6=19...(19) QD1 LEU 122 - HA LEU 122 far 0 100 0 - 3.8-4.1 QD1 ILE 100 - HA LEU 422 far 0 96 0 - 3.9-15.3 QQG VAL 104 - HA LEU 122 far 0 100 0 - 5.5-8.5 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 6.1-8.6 QD2 LEU 122 - HA LEU 422 far 0 100 0 - 6.4-19.7 QQG VAL 104 - HA LEU 422 far 0 100 0 - 8.0-18.3 QD1 LEU 122 - HA LEU 422 far 0 100 0 - 8.2-21.0 Violated in 14 structures by 0.44 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 4.0-5.9 HB THR 56 - HB2 LEU 422 far 0 83 0 - 4.8-18.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 5.4-12.4 HA ARG 123 - HB2 LEU 422 far 0 90 0 - 9.1-21.7 HA ARG 108 - HB2 LEU 122 far 0 100 0 - 9.4-15.3 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 10 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.4-2.6 3.0=100 HB3 ARG 103 + HB2 LEU 122 OK 27 87 40 77 1.9-6.9 3556/3.1=25, 3556/3.1=16, ~4007=14, ~3543=14...(14) HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.3-10.5 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 5.4-8.7 HB3 GLU 125 - HB2 LEU 422 far 0 100 0 - 6.9-24.9 HB3 GLN 101 - HB2 LEU 122 far 0 90 0 - 8.0-12.5 HB3 GLN 101 - HB2 LEU 422 far 0 90 0 - 8.3-23.3 HB3 ARG 103 - HB2 LEU 422 far 0 87 0 - 8.5-25.4 HG LEU 122 - HB2 LEU 422 far 0 100 0 - 9.7-24.0 HG LEU 118 - HB2 LEU 422 far 0 100 0 - 9.8-24.2 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 8 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 2 100 3 - 3.4-7.1 QD1 ILE 100 - HB2 LEU 422 far 2 97 3 - 3.3-14.7 QD1 ILE 100 - HB2 LEU 122 far 0 97 0 - 4.8-8.2 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.9-19.4 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 7.4-17.8 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.2-20.9 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 8 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 1.9-2.4 3.1=100 * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.0-3.2 3.1=100 QQG VAL 104 - HB2 LEU 122 far 2 100 3 - 3.4-7.1 QD1 ILE 100 - HB2 LEU 422 far 2 96 3 - 3.3-14.7 QD1 ILE 100 - HB2 LEU 122 far 0 96 0 - 4.8-8.2 QD2 LEU 122 - HB2 LEU 422 far 0 100 0 - 6.9-19.4 QQG VAL 104 - HB2 LEU 422 far 0 100 0 - 7.4-17.8 QD1 LEU 122 - HB2 LEU 422 far 0 100 0 - 8.2-20.9 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 4 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 - 4.8-13.1 HB2 ARG 124 - HA ARG 424 far 0 100 0 - 8.6-24.2 HG LEU 96 - HA ARG 124 far 0 76 0 - 9.0-15.3 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 2 assignments 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, 4.3/605=32, ~4051=27...(6) QG ARG 124 - HA ARG 424 far 0 100 0 - 5.9-22.7 Violated in 2 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.1-4.3 1247=100, 2.1/573=94, 4051/3.0=89, 5.3/605=42...(6) QD ARG 103 - HA ARG 124 far 6 76 8 - 3.1-10.6 QD ARG 124 - HA ARG 424 far 0 100 0 - 4.8-24.1 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 8.6-13.6 HD3 PRO 97 - HA ARG 424 far 0 92 0 - 9.5-19.2 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 - 4.8-13.1 HA ARG 124 - HB2 ARG 424 far 0 100 0 - 8.6-24.2 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 3 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 3.5-13.1 QG ARG 124 - HB2 ARG 424 far 0 100 0 - 8.1-22.9 Violated in 0 structures by 0.00 A. Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 7 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 1.9-2.8 3.0=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 1.9-2.9 3.3=100 QD ARG 103 - HB2 ARG 124 far 2 76 3 - 3.3-11.8 QD ARG 124 - HB3 ARG 103 far 1 46 3 - 2.6-13.5 QD ARG 124 - HB2 ARG 424 far 0 100 0 - 7.2-24.4 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 9.0-11.3 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 9.2-14.0 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 6 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 - 4.7-13.6 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 7.1-17.0 QB GLN 107 - HA PRO 126 far 0 95 0 - 7.1-18.3 QG GLU 99 - HA PRO 426 far 0 68 0 - 8.6-20.6 Violated in 0 structures by 0.00 A. Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 1 out of 5 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 4.6-6.9 HA VAL 104 - HA PRO 126 far 0 71 0 - 7.2-17.9 QA GLY 128 - HA PRO 426 far 0 90 0 - 8.7-31.4 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 9.2-20.1 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 PHE 47 - HB VAL 88 far 0 90 0 - 6.6-11.3 HA PHE 47 - HB VAL 388 far 0 90 0 - 9.0-14.8 HA3 GLY 57 - HB VAL 88 far 0 84 0 - 9.7-17.0 HA GLU 41 - HB VAL 88 far 0 51 0 - 9.9-13.5 Violated in 0 structures by 0.00 A. Peak 584 from c13no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 585 from c13no.peaks (2.07, 2.31, 32.16 ppm; 2.42 A): 1 out of 11 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.3-7.4 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 3.9-14.2 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.7 HB2 PRO 112 - HB VAL 388 far 0 49 0 - 5.9-10.3 HG LEU 68 - HB VAL 388 far 0 54 0 - 6.6-14.1 HG LEU 68 - HB VAL 88 far 0 54 0 - 6.7-11.6 QB GLU 99 - HB2 PRO 426 far 0 78 0 - 8.7-22.7 QB GLN 105 - HB2 PRO 126 far 0 65 0 - 9.1-20.4 HB3 PRO 58 - HB VAL 388 far 0 91 0 - 9.5-14.4 HB3 PRO 58 - HB VAL 88 far 0 91 0 - 9.8-12.9 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 13 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 36 68 53 100 1.7-5.9 2429/2.1=70, 2430/2.1=41, ~3145=40, ~4231=38...(21) QA GLY 128 - HB2 PRO 126 far 16 90 18 - 3.9-6.0 HD3 PRO 112 - HB VAL 88 far 4 80 5 - 4.2-7.7 HA ARG 66 - HB VAL 388 far 2 68 3 - 3.2-9.2 HA ARG 48 - HB VAL 88 far 0 86 0 - 6.1-10.8 HA ARG 48 - HB VAL 388 far 0 86 0 - 6.9-14.5 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.0-10.8 HA GLU 81 - HB VAL 88 far 0 88 0 - 7.2-16.2 HD3 PRO 112 - HB VAL 388 far 0 80 0 - 7.7-12.2 HA GLU 113 - HB VAL 388 far 0 64 0 - 7.8-12.9 QA GLY 128 - HB2 PRO 426 far 0 90 0 - 9.1-33.1 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.2-19.3 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): 1 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 - QG1 VAL 119 poor 20 98 20 - 2.0-6.4 HG2 PRO 58 - QG1 VAL 419 far 12 98 13 - 2.1-9.8 HG2 PRO 97 - QG1 VAL 419 far 2 93 3 - 3.2-13.9 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 4.0-8.3 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 4.1-7.5 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 4.2-9.8 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 4.6-13.4 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.6-8.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.1-12.8 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 6.8-15.8 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 8.2-16.6 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.0-12.2 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 9.2-17.0 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 35 99 50 70 1.8-6.5 2.5/4039=43, 3555=13, ~2729=13, 1.8/3554=12...(7) HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.5-5.6 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 4.1-8.0 HB ILE 100 - QG2 ILE 400 far 0 100 0 - 6.5-13.3 HG2 ARG 123 - QG2 ILE 400 far 0 99 0 - 6.5-11.8 HB3 GLU 53 - QG2 ILE 400 far 0 73 0 - 6.8-12.9 HB3 ARG 124 - QG2 ILE 400 far 0 90 0 - 8.4-16.6 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 8.4-10.7 HG2 ARG 103 - QG2 ILE 400 far 0 87 0 - 9.4-16.7 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 10 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.3-3.0 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 3.8-9.8 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 5.1-7.5 HB ILE 100 - HG12 ILE 400 far 0 100 0 - 6.0-16.1 HG2 ARG 123 - HG12 ILE 400 far 0 99 0 - 7.7-15.0 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 7.8-12.4 HB3 GLU 53 - HG12 ILE 400 far 0 73 0 - 9.0-14.9 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.3-13.5 HG2 GLN 91 - HG12 ILE 400 far 0 76 0 - 9.4-20.6 HB3 ARG 124 - HG12 ILE 400 far 0 90 0 - 9.8-20.8 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 9 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.4-3.0 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 5 99 5 - 2.5-9.8 HB ILE 100 - HG13 ILE 400 far 0 100 0 - 5.2-16.1 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.4-7.5 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.7-12.1 HB3 GLU 53 - HG13 ILE 100 far 0 73 0 - 8.9-12.9 HG2 ARG 123 - HG13 ILE 400 far 0 99 0 - 8.9-14.1 HG2 ARG 103 - HG13 ILE 400 far 0 87 0 - 9.3-20.6 HB3 GLU 53 - HG13 ILE 400 far 0 73 0 - 9.6-15.7 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 12 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 99 100 100 99 2.1-2.5 3.2=92, ~1611=31, 3495/3488=29, 1136/3489=28...(17) HG2 ARG 123 - QD1 ILE 100 far 12 99 13 - 2.4-6.3 HB ILE 100 - QD1 ILE 400 far 0 100 0 - 4.6-11.5 HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 5.1-7.4 HG2 ARG 123 - QD1 ILE 400 far 0 99 0 - 5.8-10.6 HB3 GLU 53 - QD1 ILE 400 far 0 73 0 - 6.3-11.3 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 6.6-9.8 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 6.9-10.4 HB3 ARG 124 - QD1 ILE 400 far 0 90 0 - 7.4-15.3 HG2 GLN 91 - QD1 ILE 400 far 0 76 0 - 7.8-16.1 HG2 ARG 103 - QD1 ILE 400 far 0 87 0 - 8.8-15.4 HG2 GLN 91 - QD1 ILE 100 far 0 76 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 1 out of 9 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.1-3.1 3.2=100 QG1 VAL 88 - HA VAL 388 far 8 100 8 - 3.2-7.9 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 5.9-8.0 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 6.8-9.9 QD2 LEU 86 - HA VAL 388 far 0 89 0 - 8.0-11.8 HB3 LEU 96 - HA VAL 88 far 0 95 0 - 9.5-14.7 QD2 LEU 118 - HA VAL 88 far 0 99 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.2-2.4 3.0=100 HB3 HIS 51 - HA HIS 351 lone 6 100 53 11 1.7-17.2 1.8/86=4, ~86=2, 2054/151=2, 2039=2 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.7-9.2 HB3 CYS 49 - HA HIS 351 far 0 98 0 - 9.4-22.5 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.95: * HA GLN 101 + HG2 GLN 101 OK 95 100 95 100 2.2-3.2 434=97, 4089/1.8=68, 3.0/437=65, 3501/3596=41...(23) HA GLN 101 - QG GLN 105 far 2 71 3 - 3.7-7.3 HA GLN 101 - HG2 GLN 401 far 0 100 0 - 7.6-21.3 HA GLN 101 - QG GLN 405 far 0 71 0 - 9.9-24.7 Violated in 3 structures by 0.06 A. Peak 665 from c13no.peaks (3.24, 3.24, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 103 + QD ARG 103 OK 100 100 - 100 QD ARG 46 + QD ARG 46 OK 93 93 - 100 Peak 666 from c13no.peaks (1.83, 1.83, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 103 + HG2 ARG 103 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 36 36 - 100 Peak 667 from c13no.peaks (0.88, 0.88, 20.20 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 77 + QG2 VAL 77 OK 100 100 - 100 Peak 668 from c13no.peaks (0.90, 0.90, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 Peak 670 from c13no.peaks (4.42, 0.88, 20.20 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 2.1-3.1 3.2=100 HA VAL 77 - QG2 VAL 377 far 0 100 0 - 5.3-8.0 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 5.5-8.9 HA SER 79 - QG2 VAL 77 far 0 83 0 - 5.7-7.8 HA SER 79 - QG2 VAL 377 far 0 83 0 - 7.6-13.0 HB2 SER 79 - QG2 VAL 377 far 0 83 0 - 8.5-14.3 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 10 assignments used, quality = 0.98: * HA VAL 77 + QG1 VAL 77 OK 98 100 100 98 2.0-2.8 3.2=81, 265/2.1=32, 2.9/2763=30, 3.6/2764=28...(14) HA VAL 77 - QG1 VAL 377 far 0 100 0 - 3.9-6.4 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.3-9.7 HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.1-7.8 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 7.6-9.2 HA SER 79 - QG1 VAL 377 far 0 83 0 - 7.9-10.8 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.3-11.7 HA3 GLY 57 - QG1 VAL 88 far 0 100 0 - 8.3-13.1 HA3 GLY 57 - QG1 VAL 388 far 0 100 0 - 8.7-14.2 HB2 SER 79 - QG1 VAL 377 far 0 83 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.2-3.1 3.2=96, 3.0/1121=48, 3.6/1138=32, 95/316=21...(11) HA VAL 88 - QG2 VAL 388 far 5 100 5 - 3.2-6.3 Violated in 0 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.1-3.1 3.2=100 HA VAL 88 - QG1 VAL 388 far 7 100 8 - 3.2-7.9 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 7.1-12.5 HD3 PRO 40 - QG1 VAL 377 far 0 80 0 - 9.2-15.3 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 17 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 1.9-2.6 2.3=100 HA3 GLY 94 - QQG VAL 104 far 0 98 0 - 3.8-7.4 HA3 GLY 94 - QQG VAL 404 far 0 98 0 - 3.8-16.1 HD2 PRO 97 - QQG VAL 404 far 0 81 0 - 4.3-13.0 HD3 PRO 58 - QQG VAL 404 far 0 87 0 - 4.4-9.3 HA GLU 113 - QQG VAL 404 far 0 100 0 - 4.9-12.9 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 5.4-7.6 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 5.5-10.7 HA2 GLY 110 - QQG VAL 104 far 0 78 0 - 5.8-9.7 HA GLU 113 - QQG VAL 104 far 0 100 0 - 5.9-9.7 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 6.6-9.8 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 7.2-13.4 HA LEU 62 - QQG VAL 104 far 0 90 0 - 7.2-10.3 HA VAL 104 - QQG VAL 404 far 0 100 0 - 8.0-17.7 HA LEU 62 - QQG VAL 404 far 0 90 0 - 8.8-12.6 HD3 PRO 112 - QQG VAL 404 far 0 98 0 - 9.6-16.0 HA2 GLY 110 - QQG VAL 404 far 0 78 0 - 9.7-20.2 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 16 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 112 + HB3 PHE 92 OK 65 95 80 86 2.5-4.8 385/1.8=32, 108/2.4=32, ~152=29, 3746/3237=24...(9) HA GLN 91 - HB3 PHE 392 far 8 76 10 - 1.5-16.2 HA PHE 92 - HB3 PHE 392 far 3 100 3 - 3.7-13.2 HA PRO 112 - HB3 PHE 392 far 2 95 3 - 2.7-13.0 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.9 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 5.5-8.5 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.5-6.0 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 6.0-10.5 HB3 SER 111 - HB3 PHE 392 far 0 100 0 - 6.9-16.7 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 8.0-11.9 HA PHE 92 - HB3 PHE 47 far 0 67 0 - 8.2-11.8 HB3 SER 111 - HB3 PHE 347 far 0 67 0 - 8.3-20.5 HA GLN 105 - HB3 PHE 92 far 0 85 0 - 8.4-12.3 HA PRO 112 - HB3 PHE 347 far 0 58 0 - 8.7-17.5 HA GLN 91 - HB3 PHE 347 far 0 43 0 - 9.5-19.7 Violated in 0 structures by 0.00 A. Peak 689 from c13no.peaks (2.60, 2.60, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 MET 83 + HG2 MET 83 OK 100 100 - 100 Peak 690 from c13no.peaks (2.15, 2.15, 31.51 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 MET 83 + HG3 MET 83 OK 100 100 - 100 Peak 691 from c13no.peaks (3.66, 2.15, 31.51 ppm; 4.19 A): 1 out of 2 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.0-3.0 3.8=100 HA MET 83 - HG3 MET 383 far 0 100 0 - 8.8-17.3 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 2.1-3.5 3.8=100 HA MET 83 - HG2 MET 383 far 0 100 0 - 8.7-16.9 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 2.2-3.0 3.0=100 HA MET 83 - HB3 MET 383 far 0 100 0 - 6.9-15.4 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 8 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HA MET 83 far 2 39 5 - 3.8-6.2 HB3 LEU 87 - HA MET 83 far 0 68 0 - 6.9-9.2 HB3 MET 83 - HA MET 383 far 0 100 0 - 6.9-15.4 HB3 LEU 87 - HA MET 383 far 0 68 0 - 9.1-12.7 QB GLN 91 - HA MET 83 far 0 81 0 - 9.6-12.8 QB GLN 91 - HA MET 383 far 0 81 0 - 9.6-15.1 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 9 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 2.2-3.2 3.2=99 HA ALA 117 - QG2 THR 356 far 10 96 10 - 1.6-11.7 HA GLU 53 - QG2 THR 356 far 4 83 5 - 3.0-13.6 HA THR 56 - QG2 THR 356 far 0 100 0 - 3.7-14.8 HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.1-6.5 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.6-6.1 HA ALA 117 - QG2 THR 56 far 0 96 0 - 4.8-13.0 HA ALA 55 - QG2 THR 356 far 0 68 0 - 6.8-15.9 HA3 GLY 110 - QG2 THR 356 far 0 65 0 - 7.8-19.0 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 3 assignments used, quality = 0.95: * HA LYS 80 + HE2 LYS 80 OK 95 100 95 100 1.9-5.0 285=100, 284/2.5=81, 731/1.8=76, 3.0/2868=70...(15) HA LEU 84 - HE2 LYS 380 far 0 65 0 - 6.2-15.8 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.6-10.8 Violated in 2 structures by 0.02 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 7 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 6.4-9.0 HG3 ARG 78 - HA LYS 380 far 0 85 0 - 6.8-17.1 HB3 LYS 80 - HA LYS 380 far 0 100 0 - 8.9-17.8 HB3 LEU 68 - HA LYS 380 far 0 89 0 - 9.1-18.7 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.21 A increased from 3.75 A): 1 out of 4 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.5-4.2 3.7=100 HG3 LYS 80 - HA LYS 380 far 0 100 0 - 8.2-19.2 Violated in 2 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 = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 3.3-4.9 2.5/284=84, 1.8/285=82, 744=75, 2864/3.0=72...(12) Violated in 5 structures by 0.04 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.5-4.2 3.7=100 HA LEU 84 - HG3 LYS 380 far 0 65 0 - 6.1-16.2 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 6.9-11.3 HA LYS 80 - HG3 LYS 380 far 0 100 0 - 8.2-19.2 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.9-3.7 3.7=100 HA LEU 84 - HG2 LYS 380 far 0 65 0 - 6.1-15.4 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.9-10.2 HA LYS 80 - HG2 LYS 380 far 0 100 0 - 8.7-18.1 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 84 - HB3 LYS 380 far 7 65 10 - 3.9-14.3 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 4.9-9.4 HA ARG 66 - HB3 LYS 380 far 0 97 0 - 8.8-15.6 HA LYS 80 - HB3 LYS 380 far 0 100 0 - 8.9-17.8 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 8.9-15.8 Violated in 0 structures by 0.00 A. Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 5 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.5 3.0=100 HA LEU 84 - HB2 LYS 380 far 5 65 8 - 4.5-14.4 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.2-10.1 HA ARG 66 - HB2 LYS 380 far 0 97 0 - 8.4-15.6 HA LYS 80 - HB2 LYS 380 far 0 100 0 - 8.9-17.3 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 2.0-4.5 4.4=99 HA LEU 84 - QD LYS 380 far 0 65 0 - 5.3-14.1 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.3-10.4 HA LYS 80 - QD LYS 380 far 0 100 0 - 8.4-15.9 HA ARG 66 - QD LYS 380 far 0 97 0 - 9.9-16.0 Violated in 2 structures by 0.01 A. Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 3.3-4.9 731=100, 285/1.8=93, 284/2.5=92, 3.0/2864=82...(12) HA LEU 84 - HE3 LYS 380 far 0 65 0 - 7.7-15.7 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.1-11.5 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 + HA LEU 62 OK 41 82 50 99 2.4-4.2 884/3.0=57, 4.3=49, 2.1/779=48, 150/3.0=30...(18) HG LEU 62 - HA LEU 362 far 6 82 8 - 2.9-8.4 QB ALA 115 - HA LEU 62 far 0 71 0 - 5.2-9.1 QB ALA 115 - HA LEU 362 far 0 71 0 - 6.2-11.0 HB3 LEU 93 - HA LEU 45 far 0 81 0 - 7.0-12.7 HB3 LEU 93 - HA LEU 362 far 0 60 0 - 7.9-15.2 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 15 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.0 2.9=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.2-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 40 65 88 70 1.8-3.6 3.3/1958=33, 4.0/759=29, 2.1/748=17, 6.1/673=13...(6) HB2 LEU 62 - HA LEU 362 poor 15 82 25 75 1.5-9.1 899/3.6=13, 151/4.0=11, 780/4.0=10, 3.1/146=9...(20) HG LEU 89 - HA LEU 62 far 0 54 0 - 5.9-11.2 QB LEU 84 - HA LEU 62 far 0 83 0 - 7.6-12.2 QB ARG 48 - HA LEU 362 far 0 47 0 - 7.7-15.7 QB ARG 48 - HA LEU 62 far 0 47 0 - 7.7-10.5 HB2 LEU 86 - HA LEU 45 far 0 98 0 - 7.8-13.4 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 8.4-15.4 QB LEU 84 - HA LEU 362 far 0 83 0 - 8.6-11.9 HG LEU 89 - HA LEU 362 far 0 54 0 - 8.9-13.9 HG LEU 89 - HA LEU 45 far 0 73 0 - 8.9-14.3 HB2 LEU 86 - HA LEU 362 far 0 79 0 - 9.4-14.9 HG3 PRO 109 - HA LEU 62 far 0 80 0 - 9.5-12.8 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 13 assignments used, quality = 0.99: * HG LEU 45 + HA LEU 45 OK 97 100 98 100 2.2-3.7 758=92, 2.1/764=79, 686/3.0=66, ~1942=41...(17) QG ARG 48 + HA LEU 45 OK 43 100 58 76 1.8-4.6 747/1958=38, 4.3/759=37, 2.1/747=14, 7.3/673=14...(6) QG ARG 66 - HA LEU 62 poor 15 54 28 - 3.0-8.1 QB ALA 95 - HA LEU 62 far 10 82 13 - 3.1-5.7 QB ALA 95 - HA LEU 362 far 2 82 3 - 3.2-8.3 QG ARG 66 - HA LEU 362 far 0 54 0 - 5.0-8.9 QG ARG 66 - HA LEU 345 far 0 73 0 - 5.4-14.4 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-7.0 QG ARG 48 - HA LEU 62 far 0 82 0 - 7.9-11.1 QG ARG 48 - HA LEU 362 far 0 82 0 - 8.1-15.0 QB ALA 95 - HA LEU 45 far 0 100 0 - 8.9-11.7 QB ALA 43 - HA LEU 62 far 0 81 0 - 9.1-12.8 QG ARG 48 - HA LEU 345 far 0 100 0 - 9.8-25.2 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 7 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.1-4.1 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 5.6-10.2 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 5.9-10.5 QD1 LEU 89 - HA LEU 45 far 0 100 0 - 6.8-13.7 QD2 LEU 93 - HA LEU 362 far 0 58 0 - 7.6-13.2 QD1 LEU 89 - HA LEU 362 far 0 82 0 - 7.8-12.4 QD2 LEU 93 - HA LEU 45 far 0 78 0 - 8.1-13.5 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 12 assignments used, quality = 0.98: * QD2 LEU 45 + HA LEU 45 OK 97 100 98 100 1.8-3.4 764=76, 1942/2.9=58, 2.1/758=43, 1955/3.6=26...(18) QD1 LEU 65 + HA LEU 62 OK 45 54 100 83 1.1-3.0 3.1/2356=23, 2.1/2369=22, 2368=18, 2361/3.9=16...(14) QD1 LEU 65 - HA LEU 362 far 4 54 8 - 2.9-6.9 QD2 LEU 89 - HA LEU 62 far 0 79 0 - 5.0-8.8 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 6.3-10.3 QD1 LEU 65 - HA LEU 45 far 0 73 0 - 6.8-10.3 QD1 LEU 87 - HA LEU 362 far 0 78 0 - 6.9-11.0 QD2 LEU 89 - HA LEU 362 far 0 79 0 - 7.0-10.8 QD2 LEU 89 - HA LEU 45 far 0 99 0 - 8.3-12.6 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 9.0-12.0 QD1 LEU 65 - HA LEU 345 far 0 73 0 - 9.5-15.2 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 9.8-13.6 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 11 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-3.0 2.9=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.2-3.0 3.0=100 HA LEU 62 - HB2 LEU 362 poor 18 86 25 82 1.5-9.1 3.6/899=14, 146/3.1=13, 3.9/151=13, 3.9/780=12...(23) HA2 GLY 94 - HB2 LEU 362 far 12 99 13 - 2.2-12.7 HA3 GLY 94 - HB2 LEU 362 far 4 70 5 - 3.2-13.4 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 5.1-10.7 HA LEU 93 - HB2 LEU 362 far 0 96 0 - 6.0-12.9 HA2 GLY 94 - HB2 LEU 62 far 0 99 0 - 7.3-11.7 HA3 GLY 94 - HB2 LEU 62 far 0 70 0 - 7.9-12.4 HA3 GLY 94 - HB2 LEU 45 far 0 71 0 - 8.6-15.6 HA2 GLY 94 - HB2 LEU 45 far 0 99 0 - 8.6-13.9 Violated in 0 structures by 0.00 A. Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.2-3.0 2.9=100 HA2 GLY 94 - HB3 LEU 45 far 0 99 0 - 7.3-13.7 HA3 GLY 94 - HB3 LEU 45 far 0 71 0 - 7.4-15.4 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 7 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.2-3.7 764/2.1=82, 4.3=80, 3.0/686=69, ~1942=43...(17) HA LYS 80 - QG ARG 74 poor 8 32 25 - 1.0-9.1 HA LEU 84 - QG ARG 74 far 1 60 3 - 3.0-8.0 HA LEU 84 - QG ARG 374 far 0 60 0 - 5.1-10.3 HA LYS 80 - QG ARG 374 far 0 32 0 - 5.8-9.9 HA3 GLY 94 - HG LEU 45 far 0 71 0 - 7.2-14.2 HA2 GLY 94 - HG LEU 45 far 0 99 0 - 7.4-12.7 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 4.18 A increased from 3.72 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-4.1 4.0=100 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 5.9-10.5 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 6.2-10.0 HA LEU 45 - QD1 LEU 89 far 0 61 0 - 6.8-13.7 HA2 GLY 94 - QD1 LEU 389 far 0 59 0 - 6.9-18.2 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 6.9-9.1 HA3 GLY 94 - QD1 LEU 389 far 0 36 0 - 7.3-18.9 HA LEU 93 - QD1 LEU 389 far 0 56 0 - 7.4-18.4 HA3 GLY 94 - QD1 LEU 45 far 0 71 0 - 7.7-13.4 HA LEU 62 - QD1 LEU 389 far 0 47 0 - 7.8-12.4 HA2 GLY 94 - QD1 LEU 45 far 0 99 0 - 7.9-12.1 HA2 GLY 94 - QD1 LEU 89 far 0 59 0 - 8.3-11.5 HA3 GLY 94 - QD1 LEU 89 far 0 36 0 - 8.7-11.7 HA LYS 80 - QD1 LEU 89 far 0 33 0 - 8.9-14.5 HA LEU 84 - QD1 LEU 389 far 0 61 0 - 9.4-13.0 HA LEU 93 - QD1 LEU 45 far 0 97 0 - 9.5-15.4 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; 3.44 A increased from 2.89 A): 1 out of 16 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 1.8-3.4 750=68, 2.9/1942=67, 758/2.1=53, 3.6/1955=32...(18) HA2 GLY 94 - QD2 LEU 389 far 0 97 0 - 4.4-16.8 HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.6-7.5 HA3 GLY 94 - QD2 LEU 389 far 0 67 0 - 4.8-17.5 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 5.0-8.8 HA LEU 93 - QD2 LEU 389 far 0 94 0 - 5.2-17.2 HA2 GLY 94 - QD2 LEU 45 far 0 99 0 - 5.7-9.6 HA3 GLY 94 - QD2 LEU 45 far 0 71 0 - 6.5-11.0 HA LEU 62 - QD2 LEU 389 far 0 83 0 - 7.0-10.8 HA2 GLY 94 - QD2 LEU 89 far 0 97 0 - 7.3-9.8 HA3 GLY 94 - QD2 LEU 89 far 0 67 0 - 7.8-10.2 HA LEU 45 - QD2 LEU 89 far 0 98 0 - 8.3-12.6 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.4-9.9 HA LEU 93 - QD2 LEU 45 far 0 97 0 - 8.9-13.2 HA LEU 84 - QD2 LEU 389 far 0 98 0 - 9.6-13.4 HA2 GLY 94 - QD2 LEU 345 far 0 99 0 - 9.9-24.3 Violated in 0 structures by 0.00 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HA GLU 113 + HB3 LEU 62 OK 21 89 28 85 2.9-8.4 3837/3.1=32, 5.3/1873=32, ~2316=23, ~1275=22...(8) HA LEU 62 - HB3 LEU 362 poor 18 100 20 89 1.4-8.4 3.6/901=23, 146/3.1=19, 3.9/770=12, 3.9/2284=12...(26) HA2 GLY 94 - HB3 LEU 362 far 7 73 10 - 2.5-13.8 HA ARG 66 - HB3 LEU 62 far 4 85 5 - 3.1-7.9 HA3 GLY 94 - HB3 LEU 362 far 2 99 3 - 4.3-14.4 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 4.5-7.5 HA ARG 66 - HB3 LEU 362 far 0 85 0 - 5.8-11.4 HA GLU 113 - HB3 LEU 362 far 0 89 0 - 5.9-10.0 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.3-11.5 HA LEU 93 - HB3 LEU 362 far 0 60 0 - 6.4-13.6 HA2 GLY 94 - HB3 LEU 62 far 0 73 0 - 6.8-12.0 HD3 PRO 112 - HB3 LEU 362 far 0 71 0 - 7.4-11.9 HA3 GLY 94 - HB3 LEU 62 far 0 99 0 - 7.9-13.0 HA LEU 84 - HB3 LEU 362 far 0 87 0 - 9.3-13.5 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.0-3.2 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 34 100 35 98 3.0-6.3 4300/4197=33, 2269/3.1=29, 151/1.8=25, 2279/3.0=23...(31) 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): 1 out of 15 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 2.4-4.2 4.3=100 HA GLU 113 - HG LEU 62 poor 20 89 23 - 3.1-6.7 HA LEU 62 - HG LEU 362 poor 19 100 20 97 2.9-8.4 146/2.1=28, 3.9/2279=24, 3.9/2278=19, 3.0/2300=17...(25) HA2 GLY 94 - HG LEU 362 far 13 73 18 - 1.5-14.1 HD3 PRO 112 - HG LEU 62 far 5 71 8 - 4.3-7.5 HA3 GLY 94 - HG LEU 362 far 5 99 5 - 2.5-14.5 HA ARG 66 - HG LEU 62 far 2 85 3 - 3.9-9.2 HA LEU 93 - HG LEU 362 far 2 60 3 - 4.2-13.6 HA LEU 93 - HG LEU 62 far 2 60 3 - 4.2-11.4 HA GLU 113 - HG LEU 362 far 0 89 0 - 4.9-10.4 HA2 GLY 94 - HG LEU 62 far 0 73 0 - 6.7-12.7 HA ARG 66 - HG LEU 362 far 0 85 0 - 6.7-11.9 HA3 GLY 94 - HG LEU 62 far 0 99 0 - 7.3-13.5 HD3 PRO 112 - HG LEU 362 far 0 71 0 - 8.5-11.7 HA LEU 84 - HG LEU 362 far 0 87 0 - 9.5-15.4 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): 3 out of 17 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 100 100 100 100 3.0-4.0 3.9=100 HA GLU 113 + QD1 LEU 62 OK 64 89 73 99 2.5-5.5 3842/4301=44, 2.9/2307=42, 3837=42, 4.9/3792=32...(18) HA LEU 62 + QD1 LEU 362 OK 53 100 55 97 2.4-6.3 146=32, 3.9/2269=26, 203/2306=24, 3.0/151=22...(25) HA3 GLY 94 - QD1 LEU 362 far 17 99 18 - 2.5-10.2 HA GLU 113 - QD1 LEU 362 far 16 89 18 - 3.7-7.9 HA2 GLY 94 - QD1 LEU 362 far 13 73 18 - 1.8-9.9 HD3 PRO 112 - QD1 LEU 62 far 12 71 18 - 3.8-7.3 HA LEU 93 - QD1 LEU 362 far 11 60 18 - 3.1-9.8 HA LEU 93 - QD1 LEU 62 far 9 60 15 - 2.6-8.7 HA ARG 66 - QD1 LEU 62 far 2 85 3 - 3.7-8.5 HA ARG 66 - QD1 LEU 362 far 0 85 0 - 4.6-9.3 HA2 GLY 94 - QD1 LEU 62 far 0 73 0 - 5.2-9.9 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 5.6-10.8 HD3 PRO 112 - QD1 LEU 362 far 0 71 0 - 5.8-8.7 HA LEU 84 - QD1 LEU 362 far 0 87 0 - 8.4-13.2 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 8.7-12.3 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 9.8-12.8 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.35 A increased from 3.15 A): 1 out of 18 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.6-3.2 147=73, 3.0/888=31, ~884=26, 145/2.1=24...(25) HA LEU 62 - QD2 LEU 362 poor 18 100 20 90 2.2-6.1 3.9/2260=17, 146/2.1=16, 3.0/2313=15, 147=15...(26) HA2 GLY 94 - QD2 LEU 362 far 7 73 10 - 1.9-11.6 HA3 GLY 94 - QD2 LEU 362 far 5 99 5 - 3.2-12.2 HA LEU 93 - QD2 LEU 362 far 3 60 5 - 3.3-11.2 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 3.7-7.9 HA GLU 113 - QD2 LEU 362 far 0 89 0 - 4.2-7.1 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 4.3-10.7 HA GLU 113 - QD2 LEU 62 far 0 89 0 - 4.3-6.7 HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.4-6.9 HA2 GLY 94 - QD2 LEU 62 far 0 73 0 - 5.3-11.4 HA ARG 66 - QD2 LEU 362 far 0 85 0 - 5.5-8.9 HD3 PRO 112 - QD2 LEU 362 far 0 71 0 - 5.5-8.9 HA3 GLY 94 - QD2 LEU 62 far 0 99 0 - 6.0-12.1 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 8.4-11.9 HA LEU 84 - QD2 LEU 362 far 0 87 0 - 9.0-11.9 HA LEU 45 - QD2 LEU 62 far 0 87 0 - 9.1-14.0 HA LEU 45 - QD2 LEU 362 far 0 87 0 - 9.2-16.8 Violated in 4 structures by 0.01 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 12 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 HB2 LEU 62 + QD2 LEU 362 OK 38 100 40 96 1.2-5.1 3.1/2260=26, 152=22, 151/2.1=20, 1.8/2284=16...(31) HG LEU 89 - QD2 LEU 62 far 4 81 5 - 3.0-9.6 HG LEU 89 - QD2 LEU 362 far 0 81 0 - 5.3-10.9 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 7.1-10.2 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 7.2-12.8 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 7.3-13.3 QB LEU 84 - QD2 LEU 362 far 0 100 0 - 7.4-10.1 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.5-11.0 HB2 LEU 86 - QD2 LEU 362 far 0 96 0 - 7.5-13.6 HG3 PRO 109 - QD2 LEU 362 far 0 100 0 - 7.7-13.0 HG2 ARG 70 - QD2 LEU 362 far 0 99 0 - 8.8-13.9 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 7 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-4.2 3.7=100 HA LEU 89 - HG LEU 65 far 2 87 3 - 4.8-8.8 HA LEU 89 - HG LEU 365 far 0 87 0 - 5.7-12.9 HA LEU 65 - HG LEU 365 far 0 100 0 - 6.8-12.8 HA ALA 116 - HG LEU 365 far 0 99 0 - 9.0-13.9 HA ALA 116 - HG LEU 65 far 0 99 0 - 9.4-13.4 HA ALA 115 - HG LEU 365 far 0 85 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 65 - HG LEU 365 far 10 100 10 - 3.6-8.2 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 7.2-12.1 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.3-4.1 4.0=100 HA LEU 89 - QD1 LEU 65 far 13 87 15 - 3.7-6.1 HA LEU 65 - QD1 LEU 365 far 0 100 0 - 4.6-9.3 HA LEU 89 - QD1 LEU 365 far 0 87 0 - 5.4-8.8 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.6-10.3 HA ALA 116 - QD1 LEU 365 far 0 99 0 - 7.2-11.0 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 7.5-11.7 HA ALA 115 - QD1 LEU 365 far 0 85 0 - 9.7-12.6 Violated in 2 structures by 0.00 A. Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 4.05 A increased from 3.41 A): 1 out of 8 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-4.1 4.0=100 HA LEU 89 - QD2 LEU 65 far 0 87 0 - 4.6-7.5 HA LEU 89 - QD2 LEU 365 far 0 87 0 - 5.3-10.6 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 5.7-10.4 HA ALA 116 - QD2 LEU 365 far 0 99 0 - 6.2-11.0 HA ALA 115 - QD2 LEU 365 far 0 85 0 - 7.2-14.0 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 7.5-10.9 HA ALA 115 - QD2 LEU 65 far 0 85 0 - 9.1-12.6 Violated in 1 structures by 0.00 A. Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 14 83 18 - 3.7-6.8 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 7.7-10.7 HA GLU 85 - HB3 LEU 368 far 0 99 0 - 7.7-14.7 HA GLU 85 - HB3 LEU 68 far 0 99 0 - 8.9-13.8 HA LEU 68 - HB3 LEU 368 far 0 100 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 801 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 803 from c13no.peaks (4.07, 2.04, 26.98 ppm; 3.81 A): 3 out of 8 assignments used, quality = 0.99: * HA LEU 68 + HG LEU 68 OK 98 100 98 100 2.4-3.8 3.7=100 HA2 GLY 39 + QG PRO 38 OK 24 99 25 98 3.7-4.6 3.0/2529=55, 1503/2.2=50, ~640=35, 5.7=30...(14) HA ALA 42 + QG PRO 38 OK 24 97 35 70 2.7-7.2 2.1/1526=56, ~1517=32 HA ALA 43 - HG LEU 68 far 6 83 8 - 3.1-8.1 HA ALA 43 - QG PRO 38 far 0 81 0 - 5.7-9.3 HA GLU 85 - HG LEU 368 far 0 99 0 - 5.9-16.1 HA ALA 42 - HG LEU 68 far 0 99 0 - 7.6-12.4 HA GLU 85 - HG LEU 68 far 0 99 0 - 9.5-14.1 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 9 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.9-3.9 3.9=100 HA ALA 43 - QD1 LEU 68 far 2 83 3 - 4.3-7.4 HA GLU 85 - QD1 LEU 368 far 0 99 0 - 5.0-13.8 HA GLU 114 - QD1 LEU 368 far 0 83 0 - 7.6-18.0 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 7.8-10.9 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 9.2-11.6 HA ALA 43 - QD1 LEU 368 far 0 83 0 - 9.2-17.9 HA ALA 42 - QD1 LEU 368 far 0 99 0 - 9.6-20.0 HA LEU 68 - QD1 LEU 368 far 0 100 0 - 9.6-15.2 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.88: * HA LEU 68 + QD2 LEU 68 OK 88 100 93 96 1.6-3.3 196=73, 195/2.1=39, 2.9/980=31, ~971=17...(10) HA ALA 43 - QD2 LEU 68 far 0 83 0 - 3.4-5.3 HA GLU 85 - QD2 LEU 368 far 0 99 0 - 6.3-14.3 HA ALA 42 - QD2 LEU 68 far 0 99 0 - 6.7-9.1 HA GLU 114 - QD2 LEU 368 far 0 83 0 - 8.5-19.6 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 8.6-12.8 HA ALA 42 - QD2 LEU 368 far 0 99 0 - 8.8-21.5 HA ALA 43 - QD2 LEU 368 far 0 83 0 - 9.3-19.4 Violated in 3 structures by 0.06 A. Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 4.16 A increased from 3.51 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 3.0-4.2 3.7=100 HA LYS 80 - HG LEU 84 poor 19 65 38 79 2.1-6.6 2861/2.1=44, ~2860=28, ~2849=28, 2904/3022=20 HA LEU 84 - HG LEU 384 poor 10 100 25 41 1.1-9.5 2940/2993=13, 319/321=11, 317=6, 816/2.1=5...(10) HA LYS 80 - HG LEU 384 far 0 65 0 - 5.4-14.5 Violated in 1 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; 3.13 A increased from 2.95 A): 2 out of 5 assignments used, quality = 0.91: * HA LEU 84 + QD1 LEU 84 OK 89 100 93 96 1.7-3.0 4.0=48, 3.0/1080=46, ~321=29, 3.6/3024=22...(15) HA LYS 80 + QD1 LEU 84 OK 21 65 45 70 1.5-4.2 2861=24, 3.6/1046=18, 3.0/2860=18, 3.0/2849=18...(9) HA LEU 84 - QD1 LEU 384 poor 7 100 25 27 2.3-7.2 319/2.3=7, 2940/2997=5, 318=5, 812/2.1=3...(8) HA LYS 80 - QD1 LEU 384 far 0 65 0 - 4.7-10.8 HA LEU 62 - QD1 LEU 84 far 0 87 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.7-3.0 2.9=100 HA LEU 86 - HB3 LEU 386 far 0 100 0 - 5.3-16.0 HA GLU 67 - HB3 LEU 386 far 0 78 0 - 6.8-13.4 HA GLU 67 - HB3 LEU 86 far 0 78 0 - 8.8-11.8 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; 3.99 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-4.0 4.0=98, 827/2.1=93, 3.0/3080=64, ~342=44...(12) HA GLU 67 - QD1 LEU 386 far 0 78 0 - 5.1-11.3 HA GLU 67 - QD1 LEU 86 far 0 78 0 - 5.8-11.9 HA LEU 86 - QD1 LEU 386 far 0 100 0 - 6.1-15.0 HA3 GLY 39 - QD1 LEU 86 far 0 81 0 - 6.8-11.9 HA GLU 76 - QD1 LEU 386 far 0 100 0 - 9.0-14.6 Violated in 4 structures by 0.01 A. Peak 826 from c13no.peaks (0.89, 0.89, 23.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 86 + QD2 LEU 86 OK 100 100 - 100 QD2 LEU 122 + QD2 LEU 122 OK 54 54 - 100 Peak 827 from c13no.peaks (4.19, 0.89, 23.10 ppm; 2.87 A): 1 out of 13 assignments used, quality = 0.42: * HA LEU 86 + QD2 LEU 86 OK 42 100 45 93 2.0-3.8 4.0=37, 825/2.1=35, 3.0/3077=35, 3.6/1105=25...(11) HA ARG 103 - QD2 LEU 122 far 0 75 0 - 3.3-7.4 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 4.1-6.1 HA GLU 67 - QD2 LEU 386 far 0 78 0 - 4.2-13.3 HA PRO 98 - QD2 LEU 422 far 0 40 0 - 4.3-19.3 HA LEU 118 - QD2 LEU 422 far 0 78 0 - 4.8-20.2 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 5.6-11.7 HA LEU 86 - QD2 LEU 386 far 0 100 0 - 5.7-13.2 HA2 GLY 57 - QD2 LEU 422 far 0 62 0 - 6.4-15.1 HA GLU 67 - QD2 LEU 86 far 0 78 0 - 7.1-10.4 HA2 GLY 57 - QD2 LEU 122 far 0 62 0 - 7.2-13.9 HA3 GLY 39 - QD2 LEU 86 far 0 81 0 - 7.5-12.8 HA GLU 76 - QD2 LEU 86 far 0 100 0 - 9.8-13.5 Violated in 15 structures by 0.46 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 ?HB3 LEU 73 - HG LEU 86 far 2 90 3 - 3.8-8.8 QD1 LEU 86 - HG LEU 386 far 0 100 0 - 5.3-15.7 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.84 A increased from 3.61 A): 2 out of 19 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.6-4.0 3.7=100 HA ARG 103 + HG2 ARG 103 OK 61 62 98 100 2.4-4.0 3.9=94, 3544/1.8=71, 3.0/235=70, 445/2.5=61...(15) HA PRO 98 - HG2 ARG 423 far 4 49 8 - 3.3-19.3 HA2 GLY 57 - HG2 ARG 123 far 2 73 3 - 4.1-11.8 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 5.2-8.8 HA2 GLY 57 - HG2 ARG 423 far 0 73 0 - 5.3-14.0 HA LEU 86 - HG LEU 386 far 0 100 0 - 5.8-17.6 HA GLU 67 - HG LEU 386 far 0 78 0 - 6.0-15.5 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.4-12.4 HA LEU 118 - HG2 ARG 403 far 0 65 0 - 6.5-24.8 HA PRO 98 - HG2 ARG 403 far 0 32 0 - 6.9-26.3 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 7.1-9.8 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 8.4-13.8 HA PRO 98 - HG2 ARG 123 far 0 49 0 - 8.7-14.7 HA3 GLY 39 - HG LEU 86 far 0 81 0 - 9.3-14.4 HA2 GLY 57 - HG2 ARG 103 far 0 50 0 - 9.3-17.7 HA GLU 67 - HG LEU 86 far 0 78 0 - 9.4-13.7 HA LEU 118 - HG2 ARG 423 far 0 90 0 - 9.4-19.8 HA2 GLY 57 - HG2 ARG 403 far 0 50 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 87 - HB3 LEU 387 far 5 100 5 - 3.1-8.0 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 6.0-12.2 Violated in 0 structures by 0.00 A. Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 87 + HB3 LEU 387 OK 21 100 25 85 1.9-5.9 3109/3.1=27, ~354=17, ~3113=17, 3126/3.0=14...(16) QD1 LEU 65 - HB3 LEU 387 far 2 93 3 - 3.7-10.0 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 3.9-6.4 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 4.6-7.1 QD1 LEU 84 - HB3 LEU 387 far 0 100 0 - 5.0-7.6 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 7.7-9.1 QD2 LEU 89 - HB3 LEU 387 far 0 100 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 1 out of 8 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.6 3.0=100 QB GLN 91 - HA LEU 87 poor 11 100 25 44 2.1-6.5 5.2/3204=26, 6.2/407=25 HB3 LEU 87 - HA LEU 387 far 5 100 5 - 3.1-8.0 QB GLN 91 - HA LEU 387 far 0 100 0 - 6.4-13.3 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.1-9.9 HB3 MET 83 - HA LEU 387 far 0 68 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 839 from c13no.peaks (1.81, 1.81, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 87 + HG LEU 87 OK 100 100 - 100 Peak 840 from c13no.peaks (4.50, 1.81, 26.98 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 2.3-4.0 3.7=100 HA LEU 87 - HG LEU 387 poor 20 100 23 88 3.6-7.9 847/3111=36, ~354=23, ~3113=21, 349/2.1=21...(12) HA GLU 41 - HG LEU 87 far 0 60 0 - 7.0-12.9 Violated in 0 structures by 0.00 A. Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.7-3.8 4.0=100 HA LEU 87 + QD1 LEU 387 OK 25 100 28 91 1.6-7.6 847/3109=35, ~354=20, 349/2.1=19, ~3113=19...(14) HA GLU 41 - QD1 LEU 87 far 0 60 0 - 5.3-10.0 HA GLU 41 - QD1 LEU 387 far 0 60 0 - 9.3-13.6 Violated in 0 structures by 0.00 A. Peak 845 from c13no.peaks (1.00, 1.00, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 Peak 847 from c13no.peaks (4.50, 1.00, 24.39 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.38: * HA LEU 87 + QD2 LEU 87 OK 38 100 40 95 1.7-4.1 4.0=50, 348/2.1=40, 2.9/3091=27, ~1104=22...(13) HA LEU 87 - QD2 LEU 387 far 13 100 13 - 2.6-5.6 HA GLU 41 - QD2 LEU 87 far 0 60 0 - 7.5-10.3 HA GLU 41 - QD2 LEU 387 far 0 60 0 - 8.5-11.9 Violated in 15 structures by 0.52 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 12 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 65 - HB3 LEU 389 far 0 87 0 - 6.2-15.3 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 6.5-10.3 HA GLN 59 - HB3 LEU 389 far 0 83 0 - 7.4-13.2 HA LEU 89 - HB3 LEU 389 far 0 100 0 - 7.9-15.7 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 8.3-11.7 HA GLN 82 - HB3 LEU 389 far 0 89 0 - 8.6-18.6 HA GLN 59 - HB3 LEU 89 far 0 83 0 - 9.2-12.6 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 9.2-12.0 HA ALA 116 - HB3 LEU 89 far 0 97 0 - 9.6-13.4 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 11 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.9-2.9 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 18 31 100 60 2.3-3.0 2.1/1781=56, 1935/191=8 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 6.3-9.3 QD1 LEU 89 - HB3 LEU 389 far 0 100 0 - 6.5-15.8 QD2 LEU 93 - HB3 LEU 389 far 0 87 0 - 8.1-18.2 HG LEU 73 - HB3 LEU 89 far 0 73 0 - 8.9-12.4 QD1 LEU 45 - HB3 LEU 89 far 0 100 0 - 9.4-15.1 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 17 assignments used, quality = 0.94: * HA LEU 89 + QD2 LEU 89 OK 94 100 100 94 1.6-2.3 365=71, 363/2.1=39, 3.0/3198=29, ~3196=15...(9) HA LEU 65 - QD2 LEU 389 far 0 87 0 - 4.3-14.0 HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.9-7.3 HA GLN 59 - QD2 LEU 389 far 0 83 0 - 5.7-10.6 HA LEU 89 - QD2 LEU 389 far 0 100 0 - 5.9-14.2 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 6.5-11.4 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 6.8-11.0 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.9-9.3 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 7.2-10.0 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 7.7-12.5 HA ALA 116 - QD2 LEU 389 far 0 97 0 - 7.8-15.2 HA ALA 115 - QD2 LEU 389 far 0 100 0 - 8.2-18.2 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 8.2-11.1 HA LEU 65 - QD2 LEU 45 far 0 83 0 - 8.5-10.6 QA GLY 106 - QD2 LEU 45 far 0 87 0 - 8.8-18.5 HA GLN 82 - QD2 LEU 389 far 0 89 0 - 9.3-17.6 HA LEU 65 - QD2 LEU 345 far 0 83 0 - 9.4-19.9 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 17 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.8-3.9 3.8=100 HA LEU 65 - QD1 LEU 389 far 2 87 3 - 4.4-14.8 QD PRO 38 - QD1 LEU 45 far 1 58 3 - 4.2-9.3 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 4.9-10.0 HA LEU 89 - QD1 LEU 389 far 0 100 0 - 6.4-14.8 HA ALA 115 - QD1 LEU 89 far 0 100 0 - 7.1-9.2 HA GLN 59 - QD1 LEU 389 far 0 83 0 - 7.6-12.3 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 7.8-12.7 HA LEU 65 - QD1 LEU 45 far 0 47 0 - 7.8-12.2 HA LEU 65 - QD1 LEU 89 far 0 87 0 - 8.3-12.0 QA GLY 106 - QD1 LEU 45 far 0 50 0 - 8.6-20.1 HA ALA 115 - QD1 LEU 389 far 0 100 0 - 8.7-19.1 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.7-11.0 HA GLN 82 - QD1 LEU 389 far 0 89 0 - 9.0-17.8 HA GLN 59 - QD1 LEU 89 far 0 83 0 - 9.1-11.8 HA ALA 116 - QD1 LEU 389 far 0 97 0 - 9.4-16.3 HA LEU 89 - QD1 LEU 45 far 0 61 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 861 from c13no.peaks (1.73, 1.73, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 89 + HG LEU 89 OK 100 100 - 100 Peak 865 from c13no.peaks (3.94, 1.73, 26.66 ppm; 4.63 A): 1 out of 11 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.8 4.3=100 HA LEU 89 - HG LEU 389 far 0 100 0 - 6.7-16.8 HA GLN 59 - HG LEU 389 far 0 83 0 - 6.8-13.4 HA GLN 82 - HG LEU 89 far 0 89 0 - 6.9-11.5 HA LEU 65 - HG LEU 389 far 0 87 0 - 7.2-16.9 HA ALA 115 - HG LEU 89 far 0 100 0 - 7.9-11.1 HA ALA 116 - HG LEU 89 far 0 97 0 - 8.5-13.2 HA GLN 59 - HG LEU 89 far 0 83 0 - 9.2-13.7 HA GLN 82 - HG LEU 389 far 0 89 0 - 9.2-20.7 HA LEU 65 - HG LEU 89 far 0 87 0 - 9.4-13.8 HA ALA 116 - HG LEU 389 far 0 97 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 1 out of 13 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 62 - HA LEU 89 far 6 85 8 - 2.9-6.6 HB3 LEU 86 - HA GLN 382 far 2 81 3 - 4.1-16.6 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 4.1-9.0 HB3 LEU 62 - HA LEU 389 far 0 85 0 - 4.4-11.3 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 5.2-8.4 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 6.5-10.3 HB3 LEU 86 - HA LEU 389 far 0 100 0 - 7.1-16.8 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 7.3-8.5 HB3 LEU 65 - HA LEU 389 far 0 90 0 - 7.6-11.9 HB3 LEU 89 - HA LEU 389 far 0 100 0 - 7.9-15.7 HB3 LEU 89 - HA GLN 382 far 0 83 0 - 8.6-18.6 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HA2 GLY 94 - HB3 LEU 93 far 5 100 5 - 3.9-5.7 HA2 GLY 94 - HB3 LEU 393 far 0 100 0 - 4.3-22.7 HA LEU 93 - HB3 LEU 393 far 0 100 0 - 6.2-21.9 HA LEU 45 - HB3 LEU 93 far 0 97 0 - 7.0-12.7 HA LEU 62 - HB3 LEU 393 far 0 60 0 - 7.9-15.2 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 8.2-11.9 Violated in 0 structures by 0.00 A. Peak 872 from c13no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 874 from c13no.peaks (3.75, 2.00, 27.63 ppm; 3.93 A): 1 out of 9 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.4-3.8 389=100, 881/2.1=85, 2.9/3285=47, ~3271=40...(13) HA2 GLY 94 - HG LEU 393 far 0 100 0 - 4.7-24.1 HA LEU 84 - QG PRO 75 far 0 92 0 - 4.9-7.3 HA LEU 84 - QG PRO 375 far 0 92 0 - 4.9-8.0 HA2 GLY 94 - HG LEU 93 far 0 100 0 - 4.9-7.4 HA LEU 62 - HG LEU 93 far 0 60 0 - 6.7-12.3 HA LEU 45 - HG LEU 93 far 0 97 0 - 7.7-14.8 HA LEU 93 - HG LEU 393 far 0 100 0 - 7.8-23.7 HA LEU 62 - HG LEU 393 far 0 60 0 - 8.9-16.5 Violated in 0 structures by 0.00 A. Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.2-3.0 2.9=100 HG LEU 62 - HA LEU 393 far 0 73 0 - 4.2-13.6 HG LEU 62 - HA LEU 93 far 0 73 0 - 4.2-11.4 HB3 LEU 93 - HA LEU 393 far 0 100 0 - 6.2-21.9 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 8.4-12.2 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): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 2.6-3.9 3.9=100 HA2 GLY 94 - QD1 LEU 93 far 5 100 5 - 3.9-6.5 HA2 GLY 94 - QD1 LEU 393 far 2 100 3 - 2.4-20.1 HA LEU 93 - QD1 LEU 393 far 0 100 0 - 5.1-19.9 HA LEU 45 - QD1 LEU 93 far 0 97 0 - 6.2-12.5 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 6.4-10.8 HA LEU 62 - QD1 LEU 393 far 0 60 0 - 8.7-14.2 Violated in 3 structures by 0.01 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.6-2.5 391=97, 389/2.1=50, 2.9/3294=39, 3261/3318=32...(17) HA2 GLY 94 - QD2 LEU 393 far 2 100 3 - 2.9-19.2 HA2 GLY 94 - QD2 LEU 93 far 0 100 0 - 3.9-6.4 HA LEU 93 - QD2 LEU 393 far 0 100 0 - 4.8-19.0 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 5.6-10.2 HA LEU 62 - QD2 LEU 393 far 0 60 0 - 7.6-13.2 HA LEU 45 - QD2 LEU 93 far 0 97 0 - 8.1-13.5 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.07 A increased from 3.62 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 3.0-4.1 3.9=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.1-8.1 HA LEU 118 - QD1 LEU 418 far 0 100 0 - 6.0-19.7 HA2 GLY 57 - QD1 LEU 418 far 0 90 0 - 6.2-16.0 HA ARG 103 - QD1 LEU 418 far 0 97 0 - 7.2-22.8 HA2 GLY 57 - QD1 LEU 118 far 0 90 0 - 9.1-13.9 HA LEU 86 - QD1 LEU 118 far 0 100 0 - 9.1-14.8 Violated in 3 structures by 0.01 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 1 out of 7 assignments used, quality = 0.71: * HA LEU 118 + QD2 LEU 118 OK 71 100 75 94 1.9-4.1 530=78, 528/2.1=33, 3.0/3916=33, ~3912=15...(8) HA2 GLY 57 - QD2 LEU 418 far 0 90 0 - 4.8-15.6 HA ARG 103 - QD2 LEU 418 far 0 97 0 - 5.1-23.2 HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.3-10.2 HA LEU 118 - QD2 LEU 418 far 0 100 0 - 8.3-20.3 HA LEU 86 - QD2 LEU 118 far 0 100 0 - 9.5-15.3 HA2 GLY 57 - QD2 LEU 118 far 0 90 0 - 9.9-13.8 Violated in 10 structures by 0.45 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.3-3.8 528=100, 887/2.1=94, 3.0/3912=64, ~3916=37...(8) HA2 GLY 57 - HG LEU 418 far 0 90 0 - 5.4-17.2 HA ARG 103 - HG LEU 118 far 0 97 0 - 8.0-11.6 HA LEU 118 - HG LEU 418 far 0 100 0 - 8.1-22.4 HA ARG 103 - HG LEU 418 far 0 97 0 - 8.4-25.7 HA2 GLY 57 - HG LEU 118 far 0 90 0 - 9.6-14.7 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 2.0-3.2 3.1=100 QB ALA 102 - QD2 LEU 418 far 0 83 0 - 4.5-18.7 HB3 LEU 118 - QD2 LEU 418 far 0 100 0 - 5.9-21.1 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 7.7-10.8 Violated in 1 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 5 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.6 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.4-5.5 HB THR 56 - HB3 LEU 422 far 0 83 0 - 5.1-19.5 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 6.1-12.0 HA ARG 123 - HB3 LEU 422 far 0 90 0 - 9.7-21.6 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 6 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.7-3.8 3.7=100 HA ARG 123 + HG LEU 122 OK 31 90 35 97 3.4-6.6 3.0/3989=52, 934/2.1=51, ~3992=30, ~1881=25...(13) HB THR 56 - HG LEU 422 far 4 83 5 - 2.6-16.8 HA GLN 107 - HG LEU 122 far 0 89 0 - 6.7-11.4 HA ARG 123 - HG LEU 422 far 0 90 0 - 8.7-19.5 HA LEU 122 - HG LEU 422 far 0 100 0 - 9.0-24.0 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 QB ALA 117 - HB3 LEU 396 far 0 78 0 - 5.5-12.4 HB2 LEU 96 - HB3 LEU 396 far 0 100 0 - 5.8-16.2 QB ALA 63 - HB3 LEU 396 far 0 100 0 - 7.1-11.3 QB ALA 117 - HB3 LEU 96 far 0 78 0 - 7.3-11.1 QB ALA 63 - HB3 LEU 96 far 0 100 0 - 7.7-13.6 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.6 3.0=100 HD2 PRO 58 - HB3 LEU 96 far 12 71 18 - 3.0-9.3 HD2 PRO 58 - HB3 LEU 396 far 7 71 10 - 1.6-8.6 HA LEU 96 - HB3 LEU 396 far 5 100 5 - 4.1-15.3 HA GLU 114 - HB3 LEU 396 far 0 81 0 - 8.2-16.6 HA GLU 114 - HB3 LEU 96 far 0 81 0 - 9.7-14.3 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 10.0-14.3 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 2.1-3.2 3.1=100 QD1 LEU 96 - HB3 LEU 396 far 5 100 5 - 4.1-13.4 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.9-3.0 3.1=100 QD2 LEU 96 - HB3 LEU 396 far 13 100 13 - 3.3-11.5 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 9 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HB3 LEU 96 poor 17 85 20 - 2.4-8.8 HG LEU 96 - HB3 LEU 396 far 0 100 0 - 5.4-15.1 QB ALA 61 - HB3 LEU 396 far 0 85 0 - 5.5-10.8 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 6.6-12.3 HB3 PRO 109 - HB3 LEU 396 far 0 96 0 - 8.1-19.6 HB2 ARG 124 - HB3 LEU 96 far 0 76 0 - 9.1-15.3 HB3 PRO 109 - HB3 LEU 96 far 0 96 0 - 9.3-12.9 HB2 LEU 122 - HB3 LEU 396 far 0 68 0 - 9.5-19.0 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.2-3.2 3.1=100 QD2 LEU 96 - HB2 LEU 396 far 13 100 13 - 3.0-12.3 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 QD1 LEU 96 - HB2 LEU 396 far 3 100 3 - 4.1-14.5 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 6 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HD2 PRO 58 - HB2 LEU 396 far 11 71 15 - 1.3-10.3 HD2 PRO 58 - HB2 LEU 96 far 5 71 8 - 4.4-10.4 HA LEU 96 - HB2 LEU 396 far 0 100 0 - 5.0-15.7 HA GLU 114 - HB2 LEU 396 far 0 81 0 - 7.8-17.6 HA GLU 114 - HB2 LEU 96 far 0 81 0 - 9.9-14.7 Violated in 0 structures by 0.00 A. Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.1-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 3 100 3 - 3.0-12.5 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.1-4.0 3.7=100 QD1 LEU 96 - HA LEU 396 far 3 100 3 - 3.0-12.5 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 2.2-2.6 3.0=100 HB3 LEU 96 - HA LEU 396 far 3 100 3 - 4.1-15.3 QD1 LEU 118 - HA LEU 396 far 2 96 3 - 3.9-14.4 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 4.8-6.4 QG2 ILE 100 - HA LEU 396 far 0 83 0 - 6.0-12.8 QD2 LEU 118 - HA LEU 396 far 0 100 0 - 6.1-13.9 QD1 LEU 93 - HA LEU 396 far 0 92 0 - 6.9-17.4 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.2-9.6 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 7.6-10.9 QD2 LEU 118 - HA LEU 96 far 0 100 0 - 8.2-11.5 QG1 VAL 88 - HA LEU 396 far 0 95 0 - 8.9-13.2 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.0-12.8 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-4.2 4.3=100 QB ALA 61 - HA LEU 96 poor 19 85 23 - 3.4-6.9 HG LEU 96 - HA LEU 396 far 3 100 3 - 3.6-14.8 QB ALA 61 - HA LEU 396 far 0 85 0 - 5.7-10.0 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.9-13.3 HB2 LEU 122 - HA LEU 396 far 0 68 0 - 8.9-18.1 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 8 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 96 - HA LEU 396 far 0 100 0 - 5.0-15.7 QB ALA 117 - HA LEU 396 far 0 78 0 - 5.8-10.9 QB ALA 63 - HA LEU 396 far 0 100 0 - 7.4-10.8 QB ALA 63 - HA LEU 96 far 0 100 0 - 8.4-12.7 QB ALA 117 - HA LEU 96 far 0 78 0 - 8.7-12.3 HB3 LEU 122 - HA LEU 396 far 0 71 0 - 9.1-18.6 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.6-4.2 4.3=100 HD2 PRO 58 - HG LEU 96 poor 19 71 28 - 3.1-10.2 HD2 PRO 58 - HG LEU 396 far 7 71 10 - 0.9-9.4 HA LEU 96 - HG LEU 396 far 3 100 3 - 3.6-14.8 HA GLU 114 - HG LEU 96 far 0 81 0 - 8.4-14.0 HA GLU 114 - HG LEU 396 far 0 81 0 - 8.9-17.3 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 3.1-4.0 3.7=100 HD2 PRO 58 - QD1 LEU 96 poor 16 71 33 71 2.9-9.1 ~4178=19, 2145/1754=17, ~1751=14, ~1747=14...(9) HD2 PRO 58 - QD1 LEU 396 far 5 71 8 - 1.3-8.8 HA LEU 96 - QD1 LEU 396 far 3 100 3 - 3.0-12.5 HA GLU 114 - QD1 LEU 396 far 0 81 0 - 6.1-15.4 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 6.3-10.0 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 7.3-10.3 HA GLU 90 - QD1 LEU 396 far 0 60 0 - 9.9-18.7 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.53 A increased from 3.33 A): 1 out of 7 assignments used, quality = 0.90: * HA LEU 96 + QD2 LEU 96 OK 90 100 90 100 1.7-3.5 3.7=89, 3.0/1743=63, 3.0/1189=42, 3.8/3327=39...(20) HD2 PRO 58 - QD2 LEU 96 poor 16 71 38 60 1.4-7.5 3.0/4178=21, 1.8/1751=17, 1760/1753=12, 48/240=11...(9) HD2 PRO 58 - QD2 LEU 396 poor 16 71 23 - 1.5-6.3 HA LEU 96 - QD2 LEU 396 far 10 100 10 - 1.6-11.0 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 6.5-11.1 HA GLU 114 - QD2 LEU 396 far 0 81 0 - 8.1-13.8 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 8.7-12.2 Violated in 6 structures by 0.12 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 5 100 5 - 3.4-12.4 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 9 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 4.0=100 HA GLN 107 - QD1 LEU 122 far 11 89 13 - 4.2-8.1 HB THR 56 - QD1 LEU 422 far 8 83 10 - 2.2-15.4 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.7-6.0 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.0-10.7 HA ALA 61 - QD1 LEU 422 far 0 99 0 - 7.7-16.3 HA LEU 122 - QD1 LEU 422 far 0 100 0 - 8.2-21.0 HA ARG 123 - QD1 LEU 422 far 0 90 0 - 8.2-17.6 HA3 GLY 110 - QD1 LEU 122 far 0 57 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 2 out of 13 assignments used, quality = 0.57: HA ARG 123 + QD2 LEU 122 OK 37 90 63 66 2.3-6.2 3.0/3992=19, 3.6/3079=16, ~3989=13, 4021=9...(10) * HA LEU 122 + QD2 LEU 122 OK 32 100 33 99 1.9-3.6 565=91, 2.9/3991=25, 3.0/570=19, 3.6/3992=17...(19) HB THR 56 - QD2 LEU 422 far 4 83 5 - 2.6-15.4 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 4.7-10.7 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 4.8-11.7 HA3 GLY 110 - QD2 LEU 86 far 0 38 0 - 5.4-12.6 HA LEU 122 - QD2 LEU 422 far 0 100 0 - 6.4-19.7 HA ARG 123 - QD2 LEU 422 far 0 90 0 - 7.2-16.8 HB2 SER 111 - QD2 LEU 386 far 0 78 0 - 8.2-17.9 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 8.4-13.2 HA ALA 61 - QD2 LEU 422 far 0 99 0 - 9.1-17.7 HA ARG 108 - QD2 LEU 86 far 0 77 0 - 9.4-17.2 HB THR 56 - QD2 LEU 122 far 0 83 0 - 9.7-17.2 Violated in 4 structures by 0.02 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 15 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HA2 GLY 394 far 2 97 3 - 2.5-13.9 HA LEU 62 - HA2 GLY 394 far 0 99 0 - 3.8-14.4 HD3 PRO 112 - HA2 GLY 394 far 0 87 0 - 4.9-18.1 HA LEU 62 - HA2 GLY 94 far 0 99 0 - 5.8-10.0 HD3 PRO 58 - HA2 GLY 394 far 0 65 0 - 5.9-13.1 HA LEU 45 - HA2 GLY 94 far 0 71 0 - 6.1-11.2 HA3 GLY 94 - HA2 GLY 394 far 0 100 0 - 6.3-22.1 HD3 PRO 112 - HA2 GLY 94 far 0 87 0 - 8.7-13.4 HA VAL 104 - HA2 GLY 394 far 0 98 0 - 8.7-23.4 HD3 PRO 58 - HA2 GLY 94 far 0 65 0 - 8.8-14.8 HA ARG 66 - HA2 GLY 94 far 0 96 0 - 9.5-13.7 HA ARG 66 - HA2 GLY 394 far 0 96 0 - 9.6-18.1 HA GLU 113 - HA2 GLY 94 far 0 97 0 - 9.7-15.5 HA VAL 104 - HA2 GLY 94 far 0 98 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 7 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA3 GLY 394 far 2 100 3 - 2.2-21.0 HA LEU 93 - HA3 GLY 94 far 0 100 0 - 4.3-4.9 HA LEU 62 - HA3 GLY 394 far 0 73 0 - 5.3-15.1 HA2 GLY 94 - HA3 GLY 394 far 0 100 0 - 6.3-22.1 HA LEU 45 - HA3 GLY 94 far 0 99 0 - 6.4-13.0 HA LEU 62 - HA3 GLY 94 far 0 73 0 - 7.3-10.9 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 0 100 0 - 3.6-11.0 HA GLU 53 - HA3 GLY 57 far 0 71 0 - 3.7-9.2 HA GLU 53 - HA3 GLY 357 far 0 71 0 - 4.7-12.8 HA GLU 60 - HA3 GLY 57 far 0 92 0 - 5.3-8.2 HA LEU 118 - HA3 GLY 357 far 0 90 0 - 6.1-17.7 HA GLU 60 - HA3 GLY 357 far 0 92 0 - 7.1-11.3 HA LEU 118 - HA3 GLY 57 far 0 90 0 - 8.3-15.7 Violated in 0 structures by 0.00 A. Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 57 - HA2 GLY 357 far 0 100 0 - 3.6-11.0 Violated in 0 structures by 0.00 A. Peak 951 from c13no.peaks (4.21, 4.21, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 953 from c13no.peaks (4.21, 4.21, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 39 + HA3 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA3 GLY 39 far 0 100 0 - 6.1-7.5 HA ALA 43 - HA3 GLY 39 far 0 92 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 1 out of 2 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 - 7.1-20.2 Violated in 0 structures by 0.00 A. Peak 956 from c13no.peaks (4.06, 4.06, 46.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 959 from c13no.peaks (3.98, 3.98, 46.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QA GLY 121 + QA GLY 121 OK 100 100 - 100 QA GLY 106 + QA GLY 106 OK 43 43 - 100 Peak 962 from c13no.peaks (3.85, 3.85, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD2 PRO 40 + HD2 PRO 40 OK 100 100 - 100 HD3 PRO 98 + HD3 PRO 98 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 50 50 - 100 Peak 963 from c13no.peaks (2.27, 2.27, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 HG2 PRO 58 + HG2 PRO 58 OK 98 98 - 100 Peak 966 from c13no.peaks (2.11, 4.69, 65.94 ppm; 5.50 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 100 100 4.0-4.0 3.8=100 QB PRO 75 - HA PRO 40 far 0 78 0 - 5.9-13.9 QB GLU 67 - HA PRO 340 far 0 97 0 - 6.9-15.7 QG GLU 90 - HA PRO 40 far 0 60 0 - 7.4-13.6 QB PRO 75 - HA PRO 340 far 0 78 0 - 8.2-12.8 QB GLU 67 - HA PRO 40 far 0 97 0 - 9.1-13.8 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 3 out of 11 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 55 97 68 84 2.8-5.8 2068/46=64, 3.7/42=55 HD2 PRO 58 + HA PRO 358 OK 45 100 45 100 2.2-8.9 2.3/118=30, 2143/2.3=29, 2144/2.3=28, ~2153=27...(25) HA LEU 96 - HA PRO 358 poor 14 71 20 - 3.1-9.3 HA TYR 52 - HA PRO 358 far 10 97 10 - 4.8-10.0 HA LEU 96 - HA PRO 58 lone 7 71 60 16 3.7-8.0 ~3333=9, 3345/2.3=7 HA ALA 63 - HA PRO 358 far 0 97 0 - 7.3-12.7 HA GLU 114 - HA PRO 358 far 0 100 0 - 8.1-14.6 HA GLU 114 - HA PRO 58 far 0 100 0 - 8.2-12.7 HA ALA 63 - HA PRO 58 far 0 97 0 - 9.1-10.4 HA GLN 64 - HA PRO 358 far 0 60 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 15 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.6-4.1 3.6=100 HD3 PRO 58 + HA PRO 358 OK 27 100 28 98 2.9-7.5 2153/2.3=26, 2134/2.3=22, 2.3/118=21, 2.3/2159=20...(26) HA3 GLY 94 - HA PRO 358 poor 13 65 20 - 2.5-13.6 HD2 PRO 97 - HA PRO 358 far 2 100 3 - 3.6-10.2 HD2 PRO 97 - HA PRO 58 far 2 100 3 - 4.5-9.3 HA GLU 54 - HA PRO 58 far 0 90 0 - 5.1-9.1 HA GLU 54 - HA PRO 358 far 0 90 0 - 5.6-11.6 HA GLU 113 - HA PRO 358 far 0 89 0 - 5.6-11.3 HA GLU 113 - HA PRO 58 far 0 89 0 - 6.4-10.3 HD3 PRO 98 - HA PRO 358 far 0 83 0 - 6.6-16.0 HA3 GLY 94 - HA PRO 58 far 0 65 0 - 7.4-12.1 HA VAL 104 - HA PRO 58 far 0 87 0 - 7.9-13.3 HD3 PRO 112 - HA PRO 58 far 0 98 0 - 9.2-13.1 HA ARG 48 - HA PRO 58 far 0 85 0 - 9.2-15.0 HD3 PRO 98 - HA PRO 58 far 0 83 0 - 9.9-14.6 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 29 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 HD3 PRO 58 - HG3 PRO 358 poor 19 100 23 84 1.1-6.5 2153/2.3=14, 2155/2.3=11, 1.8/984=11, 3.6/118=8...(26) HD2 PRO 97 - HG3 PRO 358 far 10 100 10 - 2.2-10.0 HA GLU 54 - HG3 PRO 358 far 2 90 3 - 2.8-12.1 HA3 GLY 94 - HG3 PRO 358 far 0 65 0 - 3.8-14.6 HD2 PRO 97 - HG3 PRO 58 far 0 100 0 - 3.9-10.7 HD3 PRO 98 - HG3 PRO 358 far 0 83 0 - 4.0-15.6 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 4.1-8.9 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 4.2-11.1 HA VAL 104 - HG2 PRO 398 far 0 53 0 - 4.5-25.6 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 4.6-21.5 HA GLU 54 - HG2 PRO 398 far 0 56 0 - 6.3-18.6 HA3 GLY 94 - HG3 PRO 58 far 0 65 0 - 6.8-13.7 HA GLU 113 - HG3 PRO 358 far 0 89 0 - 7.2-11.9 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.5 HD3 PRO 58 - HG2 PRO 398 far 0 69 0 - 7.4-14.8 HA VAL 104 - HG3 PRO 58 far 0 87 0 - 7.4-14.7 HD2 PRO 97 - HG2 PRO 398 far 0 68 0 - 7.7-21.7 HA VAL 104 - HG3 PRO 358 far 0 87 0 - 7.8-15.4 HA GLU 54 - HG2 PRO 98 far 0 56 0 - 8.0-13.7 HD3 PRO 98 - HG3 PRO 58 far 0 83 0 - 8.6-15.5 HA3 GLY 94 - HG2 PRO 98 far 0 38 0 - 8.6-11.2 QA GLY 128 - HG2 PRO 398 far 0 45 0 - 8.7-29.3 HD2 PRO 126 - HG2 PRO 398 far 0 66 0 - 8.9-26.8 HD3 PRO 98 - HG2 PRO 398 far 0 50 0 - 9.3-27.3 HA ARG 48 - HG3 PRO 358 far 0 85 0 - 9.6-18.4 HD3 PRO 112 - HG3 PRO 58 far 0 98 0 - 9.8-15.1 HD2 PRO 126 - HG2 PRO 98 far 0 66 0 - 9.9-17.3 Violated in 0 structures by 0.00 A. Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 2 out of 13 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 58 + HG3 PRO 358 OK 23 100 25 93 1.7-6.9 996=17, 2143/2.3=17, 2158/1.8=16, 2144/2.3=15...(26) HA LEU 96 - HG3 PRO 358 poor 16 71 23 - 1.1-9.2 HA LEU 96 - HG3 PRO 58 poor 14 71 20 - 2.1-9.1 HA TYR 52 - HG3 PRO 358 far 0 97 0 - 4.0-10.0 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 5.2-9.3 HD2 PRO 58 - HG2 PRO 398 far 0 69 0 - 6.6-16.2 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.3-12.7 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.5-8.8 HA LEU 96 - HG2 PRO 398 far 0 41 0 - 8.9-22.0 HA GLU 114 - HG2 PRO 398 far 0 68 0 - 9.4-22.0 HA GLU 114 - HG3 PRO 358 far 0 100 0 - 9.6-15.1 HA ALA 63 - HG3 PRO 358 far 0 97 0 - 9.9-14.6 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 34 100 35 97 2.7-7.6 118=24, 2159/1.8=21, 116/2.3=20, 123/2.3=18...(25) HA GLU 125 - HG2 PRO 398 far 0 48 0 - 8.2-24.6 HA GLU 125 - HG2 PRO 98 far 0 48 0 - 8.6-16.1 HA PRO 58 - HG2 PRO 398 far 0 69 0 - 9.5-17.5 Violated in 0 structures by 0.00 A. Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG2 PRO 58 + HD2 PRO 358 OK 29 100 30 95 1.2-8.5 2158=22, 2.3/2143=17, 2.3/2144=15, 1.8/984=14...(30) HB VAL 119 - HD2 PRO 58 far 10 98 10 - 2.9-8.2 HB VAL 119 - HD2 PRO 358 far 7 98 8 - 3.1-10.2 QG GLU 54 - HD2 PRO 358 far 5 100 5 - 2.9-11.9 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 4.2-8.0 HG2 PRO 97 - HD2 PRO 358 far 0 76 0 - 4.5-10.8 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 5.8-11.6 Violated in 0 structures by 0.00 A. Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 2 out of 5 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 58 + HD2 PRO 358 OK 24 100 25 94 1.7-6.9 984=19, 2.3/2143=18, 1.8/2158=17, 2.3/2144=16...(26) HG2 PRO 98 - HD2 PRO 358 far 0 99 0 - 6.6-16.2 HG3 GLU 113 - HD2 PRO 58 far 0 60 0 - 7.5-13.7 HG3 GLU 113 - HD2 PRO 358 far 0 60 0 - 7.8-15.5 Violated in 0 structures by 0.00 A. Peak 997 from c13no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 999 from c13no.peaks (4.00, 4.35, 64.12 ppm; 4.54 A): 1 out of 6 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLN 71 - HA PRO 375 poor 18 81 23 - 4.1-13.1 HB3 SER 79 - HA PRO 75 poor 16 100 30 55 3.7-6.7 7.1/2714=25, 7.3/2692=24, 7.3/2676=20 HA GLN 71 - HA PRO 75 far 2 81 3 - 4.5-10.3 HD2 PRO 75 - HA PRO 375 far 0 100 0 - 5.3-9.2 HB3 SER 79 - HA PRO 375 far 0 100 0 - 7.2-16.2 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 2 out of 6 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 ARG 70 + HA PRO 375 OK 22 93 28 86 3.7-10.4 2590/3.6=58, 2605/5.9=40, 2567/3007=23, 2702/3.5=11...(7) QD ARG 74 - HA PRO 75 poor 20 89 23 - 2.7-6.9 QD ARG 74 - HA PRO 375 far 2 89 3 - 3.9-10.8 HD3 PRO 75 - HA PRO 375 far 0 100 0 - 6.4-9.4 HD3 ARG 70 - HA PRO 75 far 0 93 0 - 6.5-10.8 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 HA PRO 75 - HD3 PRO 375 far 0 100 0 - 6.4-9.4 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 - 5.3-9.2 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 4 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 QB PRO 75 - HD3 PRO 375 far 0 100 0 - 5.4-7.8 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 7.7-12.9 HG3 PRO 40 - HD3 PRO 375 far 0 78 0 - 9.4-14.5 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 375 OK 30 99 35 88 2.8-7.3 2.5/2678=54, ~2594=34, ~2590=25, 2583=22...(8) QB GLU 76 - HD3 PRO 75 far 17 100 18 - 3.9-5.6 QB ARG 70 - HD3 PRO 75 far 10 99 10 - 3.9-6.2 QG PRO 75 - HD3 PRO 375 far 5 100 5 - 3.8-6.1 QB GLU 76 - HD3 PRO 375 far 0 100 0 - 5.6-8.4 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 5.7-11.5 QB GLN 82 - HD3 PRO 375 far 0 96 0 - 8.0-14.2 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 8.4-10.7 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 4.1-4.1 3.6=100 HD3 PRO 109 - HA PRO 409 far 0 100 0 - 7.8-29.3 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 5 92 5 - 4.8-6.1 HG LEU 89 - HA PRO 109 far 0 89 0 - 6.8-10.8 HG3 PRO 109 - HA PRO 409 far 0 100 0 - 8.9-26.8 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.8-14.2 HB2 ARG 108 - HA PRO 409 far 0 92 0 - 9.9-33.6 HB2 LEU 62 - HA PRO 109 far 0 100 0 - 10.0-15.1 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 4 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 QB ALA 61 - HA PRO 409 far 0 99 0 - 8.1-15.0 HB3 PRO 112 - HA PRO 109 far 0 78 0 - 9.0-10.3 HG LEU 96 - HA PRO 109 far 0 96 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 1 out of 16 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HA3 GLY 94 - HA PRO 412 far 9 87 10 - 2.5-17.6 HA GLU 113 - HA PRO 412 far 7 99 8 - 3.8-13.6 HA GLU 113 - HA PRO 112 far 0 99 0 - 4.6-4.9 HA LEU 62 - HA PRO 112 far 0 71 0 - 4.9-8.1 HA LEU 62 - HA PRO 412 far 0 71 0 - 5.2-11.5 HA ARG 66 - HA PRO 112 far 0 99 0 - 6.8-11.7 HA3 GLY 94 - HA PRO 112 far 0 87 0 - 7.4-11.6 HD3 PRO 58 - HA PRO 412 far 0 98 0 - 7.5-13.1 HA2 GLY 110 - HA PRO 112 far 0 95 0 - 7.7-8.2 HD3 PRO 112 - HA PRO 412 far 0 100 0 - 8.0-15.7 HA VAL 104 - HA PRO 112 far 0 98 0 - 8.3-11.0 HD3 PRO 58 - HA PRO 112 far 0 98 0 - 8.7-12.9 HA ARG 48 - HA PRO 112 far 0 63 0 - 8.9-12.3 HA ARG 66 - HA PRO 412 far 0 99 0 - 9.7-14.1 HD3 PRO 98 - HA PRO 412 far 0 60 0 - 9.8-20.3 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 4 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLN 64 - HA PRO 412 far 0 95 0 - 4.9-15.6 HD2 PRO 112 - HA PRO 412 far 0 100 0 - 6.8-16.0 HA PHE 50 - HA PRO 412 far 0 99 0 - 8.4-17.7 Violated in 0 structures by 0.00 A. Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 1 out of 11 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 412 far 8 78 10 - 1.5-18.3 HB2 LEU 93 - HA PRO 112 far 6 78 8 - 3.3-8.8 HB3 GLU 113 - HA PRO 412 far 5 97 5 - 2.0-15.9 QB ALA 61 - HA PRO 412 far 5 92 5 - 3.0-8.8 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 4.6-5.8 QB ALA 61 - HA PRO 112 far 0 92 0 - 5.0-8.8 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 5.8-6.6 HG LEU 118 - HA PRO 112 far 0 68 0 - 6.3-8.2 HB3 PRO 112 - HA PRO 412 far 0 100 0 - 7.3-13.1 HB3 PRO 109 - HA PRO 412 far 0 78 0 - 9.0-19.4 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 6 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 112 - HA PRO 412 far 0 100 0 - 5.1-13.8 HG2 GLN 91 - HA PRO 412 far 0 90 0 - 5.6-13.4 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 5.7-9.3 HG LEU 87 - HA PRO 112 far 0 95 0 - 8.8-13.5 HG LEU 86 - HA PRO 112 far 0 90 0 - 9.0-14.5 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 18 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 60 - HB3 PRO 412 far 0 63 0 - 3.8-12.0 QB GLN 59 - HB3 PRO 412 far 0 96 0 - 4.8-9.6 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 5.2-8.7 HB2 PRO 112 - HB3 PRO 412 far 0 100 0 - 5.6-10.8 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 6.0-8.4 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.2-7.9 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 6.6-9.0 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 6.6-11.2 QB GLU 67 - HB3 PRO 412 far 0 73 0 - 7.1-15.0 QB GLU 85 - HB3 PRO 412 far 0 71 0 - 7.6-14.3 QB GLU 114 - HB3 PRO 412 far 0 90 0 - 7.9-16.2 HB3 PRO 58 - HB3 PRO 412 far 0 76 0 - 8.6-13.1 HG2 PRO 109 - HB3 PRO 412 far 0 99 0 - 8.7-19.3 QB GLU 67 - HB3 PRO 112 far 0 73 0 - 8.7-13.3 HB2 LEU 118 - HB3 PRO 112 far 0 76 0 - 8.9-12.8 QB GLN 105 - HB3 PRO 112 far 0 100 0 - 9.3-13.1 HB2 GLU 60 - HB3 PRO 112 far 0 63 0 - 9.7-12.3 Violated in 0 structures by 0.00 A. Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 1 out of 11 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 - HB3 PRO 112 poor 18 95 25 74 3.3-6.6 3.0/1166=35, 3.7/144=20, 3228/3751=19, ~385=13...(9) HA PHE 92 - HB3 PRO 412 far 2 95 3 - 4.2-12.0 HA GLN 91 - HB3 PRO 412 lone 0 97 25 1 1.7-15.6 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 4.3-7.7 HA GLN 59 - HB3 PRO 412 far 0 73 0 - 5.7-8.8 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.0-6.9 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 6.3-9.2 HA PRO 112 - HB3 PRO 412 far 0 100 0 - 7.3-13.1 HB3 SER 111 - HB3 PRO 412 far 0 93 0 - 8.8-17.4 HA GLN 105 - HB3 PRO 112 far 0 99 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 1045 from c13no.peaks (2.54, 2.54, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 Peak 1049 from c13no.peaks (3.98, 2.54, 28.60 ppm; 4.09 A): 1 out of 10 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 3.9-4.0 3.8=100 HA GLN 91 - HG2 PRO 412 lone 0 97 28 1 1.5-14.9 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 5.0-8.6 HA PHE 92 - HG2 PRO 412 far 0 95 0 - 5.0-11.9 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.4-6.5 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 5.6-9.2 HA PRO 112 - HG2 PRO 412 far 0 100 0 - 6.6-13.7 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 7.1-10.4 HA GLN 59 - HG2 PRO 412 far 0 73 0 - 7.3-10.5 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 9.0-12.4 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 0 100 0 - 6.4-12.7 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 8.6-12.8 HB3 CYS 69 - HG3 PRO 412 far 0 63 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 4.07 A increased from 3.83 A): 1 out of 12 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HA GLN 91 - HG3 PRO 412 far 12 97 13 - 1.1-14.8 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 4.6-5.8 HA PHE 92 - HG3 PRO 412 far 0 95 0 - 4.6-11.5 HA PRO 112 - HG3 PRO 412 far 0 100 0 - 5.1-13.8 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 5.2-9.0 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 6.2-9.2 HA GLN 59 - HG3 PRO 412 far 0 73 0 - 7.6-11.2 HA GLN 91 - HG3 PRO 112 far 0 97 0 - 8.2-11.8 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 9.1-13.1 HB3 SER 111 - HG3 PRO 412 far 0 93 0 - 9.3-18.5 HA ARG 46 - HG3 PRO 412 far 0 100 0 - 10.0-19.9 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 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 1 out of 7 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 5.3-14.7 QB ARG 123 - HA PRO 126 far 0 99 0 - 5.7-10.1 QB ARG 123 - HA PRO 426 far 0 99 0 - 7.1-21.7 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 8.5-20.4 HB VAL 104 - HA PRO 126 far 0 90 0 - 8.8-17.7 HB3 PRO 98 - HA PRO 426 far 0 99 0 - 9.8-28.4 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 7 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 99 - HA PRO 126 far 6 78 8 - 2.7-12.4 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.2 QB GLN 105 - HA PRO 126 far 0 65 0 - 7.7-18.4 QB GLU 99 - HA PRO 426 far 0 78 0 - 8.3-21.1 HB2 GLN 101 - HA PRO 126 far 0 97 0 - 8.8-19.1 HG3 GLN 101 - HA PRO 126 far 0 92 0 - 9.5-19.1 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 9 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 3.3-4.2 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 4.1-14.4 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-6.8 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 6.4-17.7 HB2 GLN 64 - HB2 PRO 409 far 0 56 0 - 6.6-22.7 QB GLN 107 - HB2 PRO 409 far 0 90 0 - 7.4-24.4 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 8.5-19.7 QG GLU 99 - HB3 PRO 426 far 0 68 0 - 8.6-20.7 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 7 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 - 3.6-6.5 HA GLU 54 - QG PRO 126 far 0 98 0 - 7.7-18.4 HA VAL 104 - QG PRO 126 far 0 71 0 - 9.0-16.7 HD2 PRO 97 - QG PRO 126 far 0 100 0 - 9.0-18.2 QA GLY 128 - QG PRO 426 far 0 90 0 - 9.5-28.6 HD3 PRO 98 - QG PRO 126 far 0 95 0 - 9.5-18.9 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 13 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HB2 PRO 412 far 2 73 3 - 2.8-14.6 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 4.4-6.6 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 5.3-8.1 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 5.3-9.2 HB2 LEU 89 - HB2 PRO 412 far 0 87 0 - 6.1-13.8 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 7.1-11.1 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 8.2-12.7 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 8.2-12.0 HG3 GLU 67 - HB2 PRO 412 far 0 78 0 - 8.4-17.3 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 8.8-12.7 HG3 GLU 76 - HB3 PRO 38 far 0 89 0 - 9.2-23.5 HG2 PRO 58 - HB2 PRO 412 far 0 85 0 - 9.5-11.8 Violated in 0 structures by 0.00 A. Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA ALA 95 - HB2 PRO 412 far 0 57 0 - 5.9-10.6 HA LEU 87 - HB2 PRO 412 far 0 53 0 - 6.6-13.6 HA ALA 95 - HB2 PRO 112 far 0 57 0 - 7.5-12.4 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.6-11.8 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 QA GLY 128 - HA PRO 98 far 2 100 3 - 3.6-20.9 HD3 PRO 58 - HA PRO 398 far 0 83 0 - 5.8-13.8 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 6.4-7.1 HD3 PRO 98 - HA PRO 398 far 0 100 0 - 6.9-27.3 HA GLU 54 - HA PRO 398 far 0 100 0 - 8.0-17.6 HD2 PRO 97 - HA PRO 398 far 0 89 0 - 8.4-21.6 HA GLU 54 - HA PRO 98 far 0 100 0 - 9.1-13.4 HD3 PRO 58 - HA PRO 98 far 0 83 0 - 9.3-16.2 HD2 PRO 126 - HA PRO 98 far 0 95 0 - 9.3-17.5 QA GLY 128 - HA PRO 398 far 0 100 0 - 9.4-29.0 Violated in 0 structures by 0.00 A. Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 4.10 A increased from 3.28 A): 1 out of 14 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 - 5.3-8.2 HB3 PRO 58 - HA PRO 398 far 0 65 0 - 5.5-17.0 HB2 LEU 118 - HA PRO 398 far 0 85 0 - 5.7-22.9 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 6.8-6.9 QB GLN 105 - HA PRO 398 far 0 99 0 - 7.2-27.1 HG3 PRO 98 - HA PRO 398 far 0 100 0 - 7.7-29.1 HG3 PRO 97 - HA PRO 398 far 0 100 0 - 7.7-22.6 QB GLN 59 - HA PRO 398 far 0 99 0 - 7.9-13.4 QB GLU 114 - HA PRO 398 far 0 96 0 - 8.3-20.7 HG2 PRO 109 - HA PRO 398 far 0 100 0 - 8.8-25.9 HB3 PRO 58 - HA PRO 98 far 0 65 0 - 9.3-13.4 HB2 LEU 118 - HA PRO 98 far 0 85 0 - 9.4-15.5 HB2 GLU 60 - HA PRO 398 far 0 73 0 - 9.5-15.1 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 16 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 QB ARG 123 - HA PRO 398 far 2 92 3 - 3.0-19.0 HB VAL 104 - HA PRO 398 far 0 76 0 - 3.9-24.9 HB2 ARG 103 - HA PRO 398 far 0 99 0 - 4.4-25.3 HG LEU 93 - HA PRO 98 far 0 99 0 - 5.7-12.3 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 6.1-8.8 HB VAL 104 - HA PRO 98 far 0 76 0 - 6.6-9.8 QB GLU 54 - HA PRO 398 far 0 60 0 - 7.0-17.5 QB ARG 123 - HA PRO 98 far 0 92 0 - 7.5-13.9 HG LEU 93 - HA PRO 398 far 0 99 0 - 7.8-28.2 HB2 PRO 109 - HA PRO 398 far 0 100 0 - 7.9-24.7 HB3 PRO 126 - HA PRO 98 far 0 99 0 - 8.0-20.2 QB GLU 54 - HA PRO 98 far 0 60 0 - 8.4-12.0 HB3 GLU 60 - HA PRO 398 far 0 90 0 - 9.0-16.3 HB3 PRO 98 - HA PRO 398 far 0 100 0 - 9.0-28.8 HB2 GLU 53 - HA PRO 98 far 0 92 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 PRO 58 - HA PRO 398 far 2 99 3 - 3.5-16.2 HG3 PRO 58 - HA PRO 98 far 0 99 0 - 8.2-15.5 HG2 PRO 98 - HA PRO 398 far 0 100 0 - 8.9-28.1 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 14 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 58 - HD3 PRO 397 far 10 100 10 - 2.7-7.5 HD3 PRO 58 - HD3 PRO 97 far 5 100 5 - 3.1-10.1 HD3 PRO 98 - HD3 PRO 397 far 0 89 0 - 4.1-20.6 HA GLU 54 - HD3 PRO 397 far 0 95 0 - 4.1-11.8 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 4.2-7.6 HD2 PRO 97 - HD3 PRO 397 far 0 100 0 - 5.1-15.0 HD3 PRO 98 - HD3 PRO 97 far 0 89 0 - 5.9-6.2 HA VAL 104 - HD3 PRO 397 far 0 81 0 - 7.2-19.3 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 8.9-10.8 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 9.1-21.0 HA GLU 113 - HD3 PRO 397 far 0 83 0 - 9.4-13.9 HD2 PRO 126 - HD3 PRO 97 far 0 100 0 - 9.7-17.5 HA GLU 113 - HD3 PRO 97 far 0 83 0 - 10.0-15.4 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 6 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 97 - HD2 PRO 397 far 0 100 0 - 5.1-15.0 QD ARG 103 - HD2 PRO 397 far 0 99 0 - 7.7-18.9 HB2 PHE 50 - HD2 PRO 97 far 0 76 0 - 7.7-12.4 QD ARG 103 - HD2 PRO 97 far 0 99 0 - 9.0-11.7 QD ARG 124 - HD2 PRO 397 far 0 92 0 - 9.1-18.8 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 12 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 HD3 PRO 98 + HA PRO 97 OK 89 89 100 100 2.3-2.5 2.5=100 HD3 PRO 58 - HA PRO 397 far 12 100 13 - 3.7-10.9 HA GLU 54 - HA PRO 397 far 9 95 10 - 3.8-15.9 HD2 PRO 97 - HA PRO 397 far 8 100 8 - 4.8-18.5 HA GLU 54 - HA PRO 97 far 5 95 5 - 5.5-10.3 HA VAL 104 - HA PRO 397 far 2 81 3 - 4.3-21.4 HD3 PRO 58 - HA PRO 97 far 0 100 0 - 6.4-13.7 QA GLY 128 - HA PRO 97 far 0 83 0 - 7.5-22.9 HD3 PRO 98 - HA PRO 397 far 0 89 0 - 7.6-24.0 HA GLU 113 - HA PRO 397 far 0 83 0 - 8.4-14.8 HA ARG 48 - HA PRO 97 far 0 90 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 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 far 15 100 15 - 3.8-18.4 QD ARG 103 - HA PRO 397 far 2 99 3 - 5.1-21.9 HB2 PHE 50 - HA PRO 97 far 0 76 0 - 7.9-11.8 QD ARG 124 - HA PRO 397 far 0 92 0 - 8.3-22.0 QD ARG 103 - HA PRO 97 far 0 99 0 - 9.1-11.7 QD ARG 124 - HA PRO 97 far 0 92 0 - 9.9-17.1 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 - 6.8-21.5 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 3 out of 13 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 62 78 98 82 3.6-5.1 3506/6.4=35, 1184/5.7=34, 3507/6.4=31, 3316/6.1=31 QB GLU 99 + HA PRO 97 OK 26 97 28 98 4.9-6.2 3.2/1190=73, ~465=51, ~3444=47, ~3445=45...(6) HG3 GLN 101 - HA PRO 97 far 15 87 18 - 4.0-6.7 QB GLU 54 - HA PRO 397 far 7 89 8 - 3.8-16.2 QB GLU 54 - HA PRO 97 far 2 89 3 - 5.5-9.0 HG3 GLN 101 - HA PRO 397 far 2 87 3 - 4.5-23.4 HB2 GLN 101 - HA PRO 397 far 2 78 3 - 5.6-21.4 HB3 PRO 97 - HA PRO 397 far 0 100 0 - 6.8-21.3 HB3 GLU 60 - HA PRO 397 far 0 57 0 - 7.4-13.1 QB GLU 99 - HA PRO 397 far 0 97 0 - 7.5-20.1 HB2 GLU 125 - HA PRO 397 far 0 73 0 - 9.5-24.0 HB2 GLU 125 - HA PRO 97 far 0 73 0 - 9.6-18.6 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 14 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 100 100 4.4-4.7 4.6=100 HG3 PRO 97 - HA PRO 397 far 8 100 8 - 4.5-19.4 HB3 PRO 58 - HA PRO 397 far 7 71 10 - 3.5-13.8 HB2 LEU 118 - HA PRO 397 far 2 81 3 - 5.4-18.9 QB GLN 59 - HA PRO 397 far 0 97 0 - 6.4-11.8 HB3 PRO 58 - HA PRO 97 far 0 71 0 - 6.9-10.8 HB2 GLU 60 - HA PRO 397 far 0 68 0 - 7.0-13.4 QB GLN 105 - HA PRO 397 far 0 100 0 - 8.4-23.6 QB GLU 114 - HA PRO 397 far 0 93 0 - 8.4-17.5 QB GLN 105 - HA PRO 97 far 0 100 0 - 8.6-11.4 HG3 PRO 98 - HA PRO 397 far 0 100 0 - 8.6-25.8 HB2 LEU 118 - HA PRO 97 far 0 81 0 - 9.7-16.9 HB2 PRO 112 - HA PRO 397 far 0 100 0 - 9.8-16.6 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 12 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 PRO 58 - HA PRO 397 far 13 76 18 - 2.8-11.7 QG GLU 54 - HA PRO 97 far 12 83 15 - 4.5-8.8 QG GLU 54 - HA PRO 397 far 10 83 13 - 2.2-15.8 HG2 PRO 97 - HA PRO 397 far 8 100 8 - 4.6-19.8 HB VAL 119 - HA PRO 397 far 7 93 8 - 4.8-16.8 HB VAL 119 - HA PRO 97 far 0 93 0 - 7.0-10.5 QB GLN 107 - HA PRO 397 far 0 92 0 - 7.0-20.0 HG2 PRO 58 - HA PRO 97 far 0 76 0 - 8.0-13.2 QG GLU 125 - HA PRO 97 far 0 83 0 - 8.0-16.6 QG GLU 125 - HA PRO 397 far 0 83 0 - 9.7-21.7 HG3 GLU 114 - HA PRO 397 far 0 93 0 - 9.8-19.9 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 1 out of 5 assignments used, quality = 0.92: * HD3 ARG 44 + HA ARG 44 OK 92 100 95 97 2.6-4.8 5.2=65, 1834/3.0=50, ~705=38, ~709=32...(10) HB2 CYS 69 - HA ARG 44 far 10 99 10 - 4.2-7.3 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 7.5-10.1 HD3 ARG 44 - HA ARG 344 far 0 100 0 - 7.8-19.3 HB2 CYS 69 - HA ARG 344 far 0 99 0 - 8.1-15.3 Violated in 3 structures by 0.08 A. Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 1.8-4.8 5.2=100 HD3 ARG 70 - HA ARG 344 far 0 85 0 - 6.4-12.1 HD2 ARG 44 - HA ARG 344 far 0 100 0 - 7.7-19.9 HD3 ARG 70 - HA ARG 44 far 0 85 0 - 8.8-12.7 HD3 PRO 75 - HA ARG 44 far 0 100 0 - 9.0-13.9 QD ARG 74 - HA ARG 44 far 0 96 0 - 9.1-11.9 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 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 7.8-10.2 QD2 LEU 62 - HA ARG 44 far 0 98 0 - 8.0-12.2 QD2 LEU 62 - HA ARG 344 far 0 98 0 - 8.7-14.4 QD1 LEU 73 - HA ARG 344 far 0 93 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 2 out of 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 30 95 65 49 2.0-5.2 2524/1843=32, 3.1/2497=26 HG3 ARG 70 - HA ARG 344 far 0 68 0 - 7.4-12.6 HB3 LEU 68 - HA ARG 344 far 0 95 0 - 8.7-19.4 HB2 ARG 44 - HA ARG 344 far 0 100 0 - 9.3-21.8 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.0-4.0 4.0=100 HG3 ARG 44 - HA ARG 344 far 0 100 0 - 9.6-21.1 Violated in 0 structures by 0.00 A. Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.6 4.0=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 5.7-8.5 QD2 LEU 65 - HA ARG 344 far 0 99 0 - 7.9-13.5 HG2 ARG 44 - HA ARG 344 far 0 100 0 - 9.5-20.3 Violated in 0 structures by 0.00 A. Peak 1160 from c13no.peaks (0.60, 0.60, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 ARG 44 + HG2 ARG 44 OK 100 100 - 100 Peak 1161 from c13no.peaks (-0.75, -0.75, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HG3 ARG 44 OK 100 100 - 100 Peak 1166 from c13no.peaks (1.65, 1.65, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 46 + QG ARG 46 OK 100 100 - 100 Peak 1167 from c13no.peaks (3.98, 1.65, 28.60 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 100 100 2.0-2.4 3.3=100 HA GLN 91 - QG ARG 46 far 0 97 0 - 8.0-11.5 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.2-12.8 HB3 SER 111 - QG ARG 346 far 0 95 0 - 9.9-24.1 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.60 A increased from 3.39 A): 1 out of 11 assignments used, quality = 0.93: * HA ARG 46 + QD ARG 46 OK 93 100 100 93 2.0-3.5 53=61, 2.9/661=51, ~664=32, ~1961=27...(6) HA ILE 100 - QD ARG 103 far 5 53 10 - 2.3-5.6 QA GLY 127 - QD ARG 103 far 4 90 5 - 2.2-12.1 QA GLY 106 - QD ARG 103 far 0 55 0 - 3.9-6.9 QA GLY 121 - QD ARG 403 far 0 97 0 - 5.4-21.1 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.3-9.8 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.6-9.1 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.9-11.9 HA GLN 91 - QD ARG 46 far 0 97 0 - 8.2-11.9 HA ILE 100 - QD ARG 403 far 0 53 0 - 8.3-21.9 QA GLY 127 - QD ARG 403 far 0 90 0 - 8.5-27.0 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 2.0-4.4 1185=100, 744/3.0=53, 2.5/1350=47, ~747=40...(8) QD ARG 48 - HA ARG 348 far 0 100 0 - 6.6-22.3 Violated in 2 structures by 0.01 A. Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 1 out of 7 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 6.7-8.4 HB2 LEU 86 - HA ARG 48 far 0 87 0 - 7.7-15.2 QB ARG 48 - HA ARG 348 far 0 100 0 - 8.8-20.9 HB3 GLU 41 - HA ARG 48 far 0 95 0 - 9.0-11.7 HG LEU 87 - HA ARG 48 far 0 68 0 - 9.2-12.9 HG LEU 86 - HA ARG 48 far 0 76 0 - 9.9-15.7 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 10 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 QG ARG 66 - HA ARG 348 far 2 65 3 - 3.2-10.9 HG LEU 45 - HA ARG 48 far 0 100 0 - 5.1-8.9 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.1-7.7 QB ALA 95 - HA ARG 348 far 0 99 0 - 6.8-14.4 QG ARG 46 - HA ARG 48 far 0 60 0 - 7.5-8.2 QB ALA 43 - HA ARG 48 far 0 98 0 - 7.9-9.7 QG ARG 66 - HA ARG 48 far 0 65 0 - 8.0-12.1 QG ARG 48 - HA ARG 348 far 0 100 0 - 8.3-21.4 QG ARG 46 - HA ARG 348 far 0 60 0 - 9.7-23.8 Violated in 0 structures by 0.00 A. Peak 1177 from c13no.peaks (2.84, 2.84, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 48 + QD ARG 48 OK 100 100 - 100 Peak 1178 from c13no.peaks (1.62, 1.62, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 48 + QG ARG 48 OK 100 100 - 100 Peak 1179 from c13no.peaks (3.83, 1.62, 26.01 ppm; 4.72 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.1-3.3 3.4=100 HD3 PRO 98 - QG ARG 48 far 0 100 0 - 7.7-14.4 HD3 PRO 112 - QG ARG 48 far 0 63 0 - 8.1-14.5 HA ARG 48 - QG ARG 348 far 0 100 0 - 8.3-21.4 HD2 PRO 97 - QG ARG 48 far 0 90 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 1181 from c13no.peaks (1.78, 1.78, 29.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 48 + QB ARG 48 OK 100 100 - 100 Peak 1182 from c13no.peaks (3.83, 1.78, 29.90 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.1-2.5 2.5=100 HD3 PRO 98 - QB ARG 48 far 0 100 0 - 8.3-14.0 HD3 PRO 112 - QB ARG 48 far 0 63 0 - 8.7-13.7 HA ARG 48 - QB ARG 348 far 0 100 0 - 8.8-20.9 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 = 0.95: * HA ARG 48 + QD ARG 48 OK 95 100 95 100 2.0-4.4 1173=92, 3.0/744=50, 1350/2.5=44, ~747=38...(8) HA ARG 48 - QD ARG 348 far 0 100 0 - 6.6-22.3 HD3 PRO 112 - QD ARG 48 far 0 63 0 - 7.5-15.5 HA2 GLY 110 - QD ARG 48 far 0 92 0 - 8.4-18.2 HD3 PRO 98 - QD ARG 48 far 0 100 0 - 8.5-15.0 HD2 PRO 40 - QD ARG 48 far 0 97 0 - 9.8-14.9 Violated in 3 structures by 0.02 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 6 assignments used, quality = 0.55: * HD3 ARG 70 + HA ARG 70 OK 36 100 38 97 2.0-4.8 3.0/1193=48, 5.2=41, 273/3.6=40, 3.0/213=39...(9) HD3 ARG 70 + HA ARG 370 OK 29 100 43 67 1.6-7.9 2605/314=33, 1.8/2578=12, 3.0/2589=11, 2565=10...(10) HD3 PRO 75 - HA ARG 370 far 16 93 18 - 3.6-7.3 HD3 PRO 75 - HA ARG 70 far 9 93 10 - 3.7-5.3 HD2 ARG 44 - HA ARG 70 far 0 85 0 - 6.1-9.2 HD2 ARG 44 - HA ARG 370 far 0 85 0 - 7.4-13.7 Violated in 11 structures by 0.47 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 = 0.77: * HA ARG 70 + HG2 ARG 70 OK 77 78 100 99 2.1-3.3 3.9=88, 213/1.8=50, 3.0/2607=44, 1188/3.0=31...(11) HA ARG 70 - HG2 ARG 370 poor 16 78 33 65 2.7-7.0 1188/2.9=25, 1195=15, 2589/1.8=13, 314/2608=11...(11) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 3 out of 14 assignments used, quality = 0.99: * HG2 ARG 70 + HA ARG 70 OK 99 100 100 99 2.1-3.3 3.9=85, 1.8/213=49, 2607/3.0=43, 3.0/1188=30...(10) HG2 ARG 70 + HA ARG 370 OK 21 100 33 65 2.7-7.0 3.0/1188=24, 1193=17, 1.8/2589=13, 2608/314=11...(11) QB LEU 84 + HA ARG 370 OK 20 97 28 76 3.5-6.3 4249/3.0=36, 285/3.6=23, 2581/2.5=16, 3005/6.5=15...(9) ?HB3 LEU 73 - HA ARG 370 poor 7 29 25 - 2.7-8.5 QB LEU 84 - HA ARG 70 lone 4 97 25 17 3.0-6.4 4249/3.0=7, 1897/1904=2, 2577/2578=2, ~2573=1...(8) QE MET 83 - HA ARG 70 far 0 60 0 - 5.1-6.2 QE MET 83 - HA ARG 370 far 0 60 0 - 6.0-8.0 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 6.7-10.0 QD LYS 80 - HA ARG 370 far 0 100 0 - 7.8-12.3 QD LYS 80 - HA ARG 70 far 0 100 0 - 8.0-11.9 HB2 LEU 86 - HA ARG 370 far 0 83 0 - 9.3-12.4 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 9.6-11.9 HB2 LEU 62 - HA ARG 370 far 0 99 0 - 10.0-16.6 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 5 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 ARG 70 - HA ARG 378 far 0 100 0 - 8.8-13.0 HB3 ARG 78 - HA ARG 378 far 0 100 0 - 9.3-16.7 HG3 ARG 70 - HA ARG 78 far 0 100 0 - 9.5-14.1 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 5 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-3.6 3.8=100 HB3 LYS 80 - HA ARG 78 far 0 85 0 - 6.8-9.3 HB3 LYS 80 - HA ARG 378 far 0 85 0 - 8.2-18.9 HG3 ARG 78 - HA ARG 378 far 0 100 0 - 8.8-17.8 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 1.6-4.0 4.4=100 QD ARG 123 - HA ARG 423 far 3 100 3 - 4.9-13.2 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 4 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 - 4.0-5.2 HA ARG 123 - QB ARG 423 far 0 100 0 - 4.4-15.7 HA LEU 122 - QB ARG 423 far 0 90 0 - 8.4-19.2 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 2.2-2.5 2.5=100 QD ARG 123 - HG3 ARG 423 far 5 100 5 - 1.7-14.4 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 4.3-11.5 QD ARG 123 - HG3 ARG 403 far 0 98 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 5 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 QD ARG 123 - HG2 ARG 423 far 5 100 5 - 2.8-13.0 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 5.1-11.5 HB2 TRP 72 - HG LEU 86 far 0 90 0 - 7.6-10.2 QD ARG 123 - HG2 ARG 403 far 0 97 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 1 out of 11 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 98 - HA ARG 423 far 5 92 5 - 2.3-22.8 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 4.0-9.7 QB ARG 123 - HA ARG 423 far 0 100 0 - 4.4-15.7 HB2 GLU 53 - HA ARG 423 far 0 100 0 - 5.2-16.9 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.6-12.0 HB VAL 104 - HA ARG 123 far 0 99 0 - 7.1-11.3 HB3 GLN 101 - HA ARG 423 far 0 76 0 - 7.3-19.9 HB3 GLN 101 - HA ARG 123 far 0 76 0 - 7.8-12.1 HB3 PRO 98 - HA ARG 123 far 0 92 0 - 9.1-15.0 HB2 GLU 53 - HA ARG 123 far 0 100 0 - 9.9-16.0 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 9 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-3.8 4034=100, 1.8/1232=69, 1301/3.0=62, 2.5/1235=54...(12) HB ILE 100 - HA ARG 123 poor 19 99 30 63 2.1-6.2 ~4039=35, 3.2/3484=23, 2.1/4021=19, ~1302=7 HG2 ARG 103 - HA ARG 123 far 5 97 5 - 3.8-10.9 HB2 LEU 122 - HA ARG 123 far 0 68 0 - 4.0-5.9 HB3 ARG 124 - HA ARG 123 far 0 76 0 - 4.4-6.2 HG2 ARG 123 - HA ARG 423 far 0 100 0 - 6.1-16.4 HB ILE 100 - HA ARG 423 far 0 99 0 - 7.3-17.1 HB3 ARG 124 - HA ARG 423 far 0 76 0 - 8.0-21.4 HB2 LEU 122 - HA ARG 423 far 0 68 0 - 9.1-21.7 Violated in 3 structures by 0.04 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.73 A increased from 3.31 A): 1 out of 3 assignments used, quality = 0.97: * HG3 ARG 123 + HA ARG 123 OK 97 100 98 99 2.0-3.7 3.7=99 HG3 ARG 103 - HA ARG 123 far 12 98 13 - 2.6-9.7 HG3 ARG 123 - HA ARG 423 far 0 100 0 - 4.9-15.8 Violated in 3 structures by 0.03 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 1.6-4.0 4034/2.5=74, 4.4=73, 1232/2.5=69, 3.0/612=47...(13) HA ARG 123 - QD ARG 423 far 0 100 0 - 4.9-13.2 HA LEU 122 - QD ARG 123 far 0 90 0 - 5.8-7.5 HA LEU 122 - QD ARG 423 far 0 90 0 - 7.0-17.3 Violated in 3 structures by 0.02 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 2 76 3 - 3.6-6.9 HB ILE 100 - HA ARG 124 far 0 90 0 - 5.9-9.6 HB3 ARG 124 - HA ARG 424 far 0 100 0 - 7.5-24.9 HG2 ARG 123 - HA ARG 424 far 0 76 0 - 7.6-19.2 HB3 GLU 53 - HA ARG 124 far 0 99 0 - 8.8-19.2 HB3 GLU 53 - HA ARG 424 far 0 99 0 - 9.5-17.7 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 2 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HA ARG 124 - HB3 ARG 424 far 0 100 0 - 7.5-24.9 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 2 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.0-3.3 3.4=100 HA ARG 124 - QG ARG 424 far 0 100 0 - 5.9-22.7 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 2 assignments used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.1-4.3 574=94, 573/2.1=92, 3.0/4051=88, 605/5.3=41...(6) HA ARG 124 - QD ARG 424 far 0 100 0 - 4.8-24.1 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): 3 out of 5 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 2.1-4.3 4.2=100 HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.7 3.8=100 HD3 PRO 75 + HA ARG 374 OK 33 89 63 60 2.6-5.0 ~995=16, 2704/3.0=15, ~2706=12, ~2684=11...(11) QD ARG 74 - HA ARG 374 far 0 100 0 - 5.0-9.8 HD2 ARG 44 - HA ARG 74 far 0 96 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 8 assignments used, quality = 0.88: * QG ARG 74 + HA ARG 74 OK 88 100 100 88 2.5-2.8 3.4=80, ~1270=22, ~994=10, 237/2671=6 QG ARG 74 - HA ARG 374 far 0 100 0 - 3.6-8.5 QB ALA 43 - HA ARG 74 far 0 76 0 - 8.2-9.7 QG ARG 66 - HA ARG 374 far 0 100 0 - 8.7-12.6 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.9-12.4 QB ALA 43 - HA ARG 374 far 0 76 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1267 from c13no.peaks (1.92, 1.92, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 ARG 74 + HB2 ARG 74 OK 100 100 - 100 HB3 GLU 113 + HB3 GLU 113 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 69 69 - 100 Peak 1268 from c13no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1269 from c13no.peaks (1.80, 3.19, 44.13 ppm; 3.32 A): 1 out of 12 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-3.3 3.2=100 QE MET 83 - QD ARG 74 far 13 73 18 - 1.3-5.1 HG LEU 84 - QD ARG 374 far 2 81 3 - 3.2-10.3 HG LEU 84 - QD ARG 74 far 2 81 3 - 3.4-11.5 HG2 ARG 78 - QD ARG 74 far 2 60 3 - 3.5-9.1 QE MET 83 - QD ARG 374 far 0 73 0 - 4.2-9.5 HB3 ARG 74 - QD ARG 374 far 0 100 0 - 5.6-11.1 HG LEU 87 - QD ARG 74 far 0 97 0 - 6.2-10.6 HG LEU 87 - QD ARG 374 far 0 97 0 - 7.2-11.9 HG LEU 86 - QD ARG 74 far 0 99 0 - 7.7-11.9 HG2 ARG 78 - QD ARG 374 far 0 60 0 - 9.3-13.4 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 9.6-12.2 Violated in 3 structures by 0.01 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 6 assignments used, quality = 0.94: * HB2 ARG 74 + QD ARG 74 OK 94 100 100 94 2.0-2.6 3.2=91, ~1265=22, 3.9/994=15, 6.7/2669=6 HB3 GLU 81 - QD ARG 74 far 2 87 3 - 2.8-14.4 HB3 GLU 81 - QD ARG 374 far 0 87 0 - 6.5-14.5 HB2 ARG 74 - QD ARG 374 far 0 100 0 - 6.8-11.6 HB2 LEU 65 - QD ARG 74 far 0 71 0 - 9.2-16.7 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.6-4.1 3636=91, 1.8/3635=83, 3641/3.0=67, ~3644=44 HD3 ARG 108 - HA GLN 107 far 5 61 8 - 3.6-8.2 HA CYS 69 - HA ALA 61 far 0 38 0 - 8.7-15.2 Violated in 2 structures by 0.00 A. Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 2 out of 9 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.0-3.9 3635=100, 1.8/1273=88, 3644/3.0=80, ~3641=53 HB2 PHE 50 + HA ALA 61 OK 30 67 50 90 2.6-8.6 4.4/71=58, ~277=55, ~1666=37, ~869=13 HD2 ARG 108 - HA GLN 107 far 6 61 10 - 3.6-7.5 HB2 PHE 50 - HA ALA 361 far 0 67 0 - 5.3-14.7 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.6-9.2 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 6.8-12.3 QD ARG 103 - HA ARG 108 far 0 65 0 - 8.6-12.1 HB2 PHE 47 - HA ALA 361 far 0 75 0 - 9.4-16.2 QD ARG 46 - HA ALA 61 far 0 60 0 - 10.0-16.5 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 7 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 ARG 108 - HA GLN 107 far 0 61 0 - 4.4-5.9 QB GLN 91 - HA ALA 361 far 0 46 0 - 5.0-11.7 QB GLN 91 - HA ALA 61 far 0 46 0 - 5.2-10.2 HG LEU 89 - HA ARG 108 far 0 78 0 - 6.5-13.0 HG LEU 89 - HA ALA 361 far 0 51 0 - 7.4-16.2 HB3 LEU 87 - HA ALA 61 far 0 55 0 - 7.9-13.2 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 14 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 62 - HA ALA 361 far 2 69 3 - 3.1-9.3 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 4.1-4.8 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.2-4.8 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.4-6.3 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 6.1-7.4 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.1-10.2 HG3 PRO 109 - HA ALA 361 far 0 63 0 - 6.8-17.7 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 7.0-11.2 QB ARG 48 - HA ALA 61 far 0 57 0 - 7.1-13.3 QB ARG 48 - HA ALA 361 far 0 57 0 - 7.5-15.9 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 9.0-13.1 HB3 GLU 53 - HA ALA 361 far 0 42 0 - 9.6-16.8 HG3 PRO 109 - HA ARG 408 far 0 92 0 - 9.6-29.6 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 2.1-2.6 3.4=100 QB ALA 63 - HA ALA 361 poor 15 53 28 - 1.6-8.7 QB ALA 63 - HA ALA 61 far 8 53 15 - 3.5-5.2 QG ARG 108 - HA GLN 107 far 0 61 0 - 4.2-6.1 QB ALA 117 - HA ARG 408 far 0 99 0 - 5.3-21.9 QB ALA 117 - HA GLN 407 far 0 59 0 - 5.6-22.1 HB2 LEU 96 - HA ALA 61 far 0 62 0 - 6.0-12.5 QB ALA 117 - HA ALA 361 far 0 73 0 - 6.1-14.0 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 6.7-13.1 HB2 LEU 96 - HA ALA 361 far 0 62 0 - 8.0-13.4 QB ALA 117 - HA ALA 61 far 0 73 0 - 8.3-13.1 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.6-9.8 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.4-11.0 HB2 LEU 96 - HA GLN 407 far 0 49 0 - 9.4-25.1 HB2 LEU 96 - HA ARG 408 far 0 90 0 - 9.6-25.2 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 - 5.4-6.6 HG3 PRO 109 - QG ARG 408 far 0 92 0 - 9.5-28.4 HB2 LEU 86 - QG ARG 108 far 0 100 0 - 9.8-17.7 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 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 7.5-13.9 Violated in 0 structures by 0.00 A. Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD3 ARG 66 + HD3 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 43 43 - 100 Peak 1288 from c13no.peaks (3.09, 3.09, 43.48 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 + HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.50 A increased from 5.19 A): 1 out of 14 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.1-5.4 5.3=100 HA LEU 62 - HD3 ARG 66 poor 19 85 23 - 3.8-8.4 HA ARG 66 - HD3 ARG 366 far 18 100 18 - 2.4-10.7 HD3 PRO 112 - HD3 ARG 366 far 12 99 13 - 4.5-16.3 HA GLU 113 - HD3 ARG 66 far 2 100 3 - 5.0-15.5 HD3 PRO 112 - HD3 ARG 66 far 2 99 3 - 3.7-14.2 HA LEU 62 - HD3 ARG 366 far 2 85 3 - 4.5-11.4 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.3-9.4 HA GLU 113 - HD3 ARG 366 far 0 100 0 - 7.9-15.6 HA LYS 80 - HD2 ARG 378 far 0 66 0 - 8.0-16.6 HA LYS 80 - HD3 ARG 366 far 0 97 0 - 8.1-15.1 HA2 GLY 110 - HD3 ARG 66 far 0 85 0 - 9.2-20.8 HA3 GLY 94 - HD3 ARG 366 far 0 96 0 - 9.3-17.2 HA2 GLY 110 - HD3 ARG 366 far 0 85 0 - 9.7-22.9 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 13 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.7-4.9 184=100, 1292/1.8=80, 3.0/2441=74, ~942=60...(15) HA LEU 62 + HD2 ARG 66 OK 21 85 30 84 4.1-8.3 4.8/2422=31, 2369/2360=25, 203/8.9=21, 2356/8.2=19...(10) HA ARG 66 - HD2 ARG 366 far 18 100 18 - 2.7-10.5 HD3 PRO 112 - HD2 ARG 366 far 7 99 8 - 3.7-15.8 HA LEU 62 - HD2 ARG 366 far 4 85 5 - 4.6-11.6 HA GLU 113 - HD2 ARG 66 far 2 100 3 - 5.2-15.9 HD3 PRO 112 - HD2 ARG 66 far 2 99 3 - 5.5-14.1 HA GLU 113 - HD2 ARG 366 far 0 100 0 - 7.2-15.1 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.3-9.4 HA LYS 80 - HD2 ARG 378 far 0 63 0 - 8.0-16.6 HA3 GLY 94 - HD2 ARG 366 far 0 96 0 - 8.8-17.1 HA LYS 80 - HD2 ARG 366 far 0 97 0 - 9.1-15.9 HA2 GLY 110 - HD2 ARG 366 far 0 85 0 - 9.3-22.6 Violated in 0 structures by 0.00 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.35 A increased from 5.03 A): 1 out of 11 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 3.1-5.4 5.3=100 HD3 ARG 66 - HA ARG 366 far 15 100 15 - 2.4-10.7 HB3 PHE 92 - HA GLU 113 far 9 50 18 - 4.1-8.8 HB3 PHE 92 - HA GLU 413 far 6 50 13 - 2.6-12.0 HB3 PHE 47 - HA ARG 66 far 5 100 5 - 4.5-8.0 HB3 PHE 92 - HA ARG 66 far 5 95 5 - 5.3-11.0 HD3 ARG 66 - HA GLU 113 far 1 58 3 - 5.0-15.5 HB3 PHE 47 - HA ARG 366 far 0 100 0 - 5.8-14.3 HB3 PHE 47 - HA GLU 413 far 0 57 0 - 6.5-16.9 HD3 ARG 66 - HA GLU 413 far 0 58 0 - 7.9-15.6 HB3 PHE 92 - HA ARG 366 far 0 95 0 - 9.1-13.3 Violated in 2 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 2 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 100 100 3.5-3.9 4.0=100 HB2 MET 83 - HA GLU 41 far 0 68 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 1311 from c13no.peaks (2.26, 2.26, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 54 + QG GLU 54 OK 100 100 - 100 HG3 GLU 114 + HG3 GLU 114 OK 98 98 - 100 Peak 1316 from c13no.peaks (2.45, 3.96, 60.16 ppm; 3.82 A increased from 3.59 A): 2 out of 8 assignments used, quality = 0.96: * HG3 GLN 59 + HA GLN 59 OK 95 100 95 100 2.2-3.7 3.7=100 HG3 GLN 59 + HA GLN 359 OK 23 100 30 77 3.1-9.5 2203=20, 880/877=18, 4211/4214=14, 2.5/128=12...(15) HG2 GLU 113 - HA GLN 59 far 7 90 8 - 3.2-7.9 HG2 GLU 113 - HA GLN 359 far 0 90 0 - 6.6-11.5 QB GLU 90 - HA GLN 359 far 0 78 0 - 6.9-13.3 QB GLU 90 - HA ARG 46 far 0 39 0 - 7.4-10.8 HG2 GLU 113 - HA ARG 346 far 0 47 0 - 7.6-19.9 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 1 out of 20 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 16 57 48 61 2.1-3.8 3.2/2593=27, 2.5/2596=16, 3.3/196=15, 4.0/2481=13...(6) HB2 GLU 81 - HA GLU 67 far 4 87 5 - 2.7-18.5 HB2 GLU 81 - HA GLU 367 far 0 87 0 - 3.6-15.4 HB3 GLU 60 - HA GLU 360 far 0 100 0 - 3.6-10.5 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 4.8-13.1 QG PRO 75 - HA GLU 67 far 0 74 0 - 5.3-11.3 QB GLN 82 - HA GLU 367 far 0 89 0 - 5.7-16.6 QG PRO 75 - HA GLU 367 far 0 74 0 - 5.7-10.1 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 7.0-12.9 QB ARG 70 - HA GLU 367 far 0 57 0 - 7.0-9.3 QB GLN 82 - HA GLU 67 far 0 89 0 - 7.5-16.0 HG LEU 93 - HA GLU 360 far 0 99 0 - 7.8-12.6 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 7.9-15.3 QB GLU 76 - HA GLU 367 far 0 81 0 - 8.2-12.9 HB2 GLU 113 - HA GLU 367 far 0 84 0 - 9.1-16.6 QB GLU 76 - HA GLU 67 far 0 81 0 - 9.1-14.4 QB GLU 54 - HA GLU 360 far 0 95 0 - 9.2-14.9 HB2 GLU 113 - HA GLU 67 far 0 84 0 - 9.3-18.3 HB3 PRO 97 - HA GLU 360 far 0 57 0 - 9.9-13.7 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 = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-4.2 3.7=100 HG2 GLU 67 + HA GLU 67 OK 70 70 100 100 3.5-4.2 4.1=89, 1.8/1364=70, 950/3.0=52, ~2468=35...(11) HB2 LEU 87 - HA GLU 367 far 1 54 3 - 3.7-9.5 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 5.0-7.4 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 5.7-11.4 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 6.0-14.2 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.5-13.7 HG2 GLU 67 - HA GLU 367 far 0 70 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 4.24 A increased from 3.39 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.3-4.2 3.7=100 HD2 PRO 112 - HG3 GLN 364 far 14 95 15 - 1.9-18.0 HA PHE 50 - HG3 GLN 64 poor 5 81 25 24 2.1-11.7 2035/7.4=9, 160/3.0=8, 394/3.5=5, 396/3.5=4 HA PHE 50 - HG3 GLN 364 far 2 81 3 - 4.3-17.8 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 4.5-6.9 HA ALA 63 - HG3 GLN 364 far 0 85 0 - 5.6-11.7 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.5-11.2 HA GLN 64 - HG3 GLN 364 far 0 100 0 - 8.0-15.9 HA TYR 52 - HG3 GLN 364 far 0 85 0 - 8.7-16.6 HD2 PRO 58 - HG3 GLN 64 far 0 60 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.85 A increased from 3.62 A): 1 out of 10 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-4.0 3.7=100 HD2 PRO 112 - HG2 GLN 364 far 14 95 15 - 1.0-17.4 HA PHE 50 - HG2 GLN 64 far 14 81 18 - 2.6-10.1 HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.3-6.0 HA PHE 50 - HG2 GLN 364 far 0 81 0 - 4.6-16.3 HA ALA 63 - HG2 GLN 364 far 0 85 0 - 5.1-10.8 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.2-11.3 HA TYR 52 - HG2 GLN 364 far 0 85 0 - 7.8-15.1 HA GLN 64 - HG2 GLN 364 far 0 100 0 - 8.4-14.6 HD2 PRO 58 - HG2 GLN 64 far 0 60 0 - 9.8-13.8 Violated in 2 structures by 0.01 A. Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 4.19 A increased from 3.35 A): 1 out of 15 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.3-4.2 3.7=100 HG2 GLN 59 - HA TYR 352 poor 13 51 25 - 1.4-8.5 HG2 GLU 113 - HA GLN 364 far 7 89 8 - 3.9-14.9 HG2 GLU 113 - HA TYR 352 far 4 56 8 - 3.6-15.0 QB GLU 90 - HA GLN 364 far 0 97 0 - 6.1-14.1 HB3 CYS 69 - HA GLN 364 far 0 68 0 - 6.1-12.1 HG2 GLU 113 - HA GLN 64 far 0 89 0 - 6.3-15.3 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.5-11.2 HG2 GLN 59 - HA TYR 52 far 0 51 0 - 6.9-11.8 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 7.5-10.9 HG3 GLN 64 - HA GLN 364 far 0 100 0 - 8.0-15.9 HG2 GLU 113 - HA TYR 52 far 0 56 0 - 8.5-15.1 HG2 GLN 59 - HA GLN 364 far 0 83 0 - 8.5-13.8 HG3 GLN 64 - HA TYR 352 far 0 71 0 - 8.7-16.6 HG2 GLN 59 - HA GLN 64 far 0 83 0 - 9.5-14.6 Violated in 2 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 3.03 A increased from 2.85 A): 1 out of 23 assignments used, quality = 1.00: * HB3 GLN 64 + HA GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 QB GLU 67 - HA GLN 64 poor 19 85 23 - 1.9-5.9 QG GLU 53 - HA TYR 52 poor 19 63 40 73 2.8-4.1 2093/3.6=33, 2084=29, 96/5.3=17, 2088/3.7=15...(7) HB2 GLU 60 - HA TYR 352 far 7 59 13 - 2.5-11.3 QB GLU 85 - HA GLN 364 far 7 87 8 - 2.7-15.2 HB2 GLU 60 - HA TYR 52 far 3 59 5 - 2.8-8.5 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 3.4-8.0 QG GLU 53 - HA TYR 352 far 0 63 0 - 3.8-15.2 QG GLU 90 - HA GLN 364 far 0 100 0 - 6.1-15.4 QB GLU 114 - HA GLN 364 far 0 65 0 - 6.4-19.0 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 6.5-10.3 HB2 LEU 118 - HA TYR 352 far 0 51 0 - 6.5-18.5 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 6.6-10.5 QB GLU 114 - HA TYR 352 far 0 39 0 - 6.9-17.3 HB2 LEU 68 - HA GLN 364 far 0 78 0 - 7.0-15.6 HB3 GLN 64 - HA GLN 364 far 0 100 0 - 7.3-15.5 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.7-11.7 QB GLU 85 - HA GLN 64 far 0 87 0 - 8.8-13.3 HB2 GLU 60 - HA GLN 364 far 0 92 0 - 8.9-15.3 QG GLU 53 - HA GLN 64 far 0 96 0 - 9.4-14.2 QB GLU 67 - HA GLN 364 far 0 85 0 - 9.4-13.2 HB3 GLN 64 - HA TYR 352 far 0 71 0 - 9.6-17.3 QB GLN 71 - HA GLN 364 far 0 100 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 1 out of 10 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 89 - HG2 GLN 364 far 2 89 3 - 2.9-16.5 HG3 GLU 114 - HG2 GLN 364 far 0 95 0 - 5.7-20.7 HB2 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.3-15.5 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 7.6-9.2 HG3 GLU 85 - HG2 GLN 364 far 0 73 0 - 8.3-19.3 HG2 PRO 58 - HG2 GLN 364 far 0 78 0 - 8.8-13.7 HB VAL 119 - HG2 GLN 364 far 0 95 0 - 9.1-18.0 HG2 PRO 58 - HG2 GLN 64 far 0 78 0 - 9.4-14.7 QB GLN 107 - HG2 GLN 364 far 0 90 0 - 10.0-21.2 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 15 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 60 - HG2 GLN 64 far 2 92 3 - 3.1-9.2 QB GLU 114 - HG2 GLN 364 far 0 65 0 - 4.3-18.1 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 5.0-9.6 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 5.1-8.7 QB GLU 85 - HG2 GLN 364 far 0 87 0 - 5.1-16.8 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 5.9-12.5 HB2 GLU 60 - HG2 GLN 364 far 0 92 0 - 6.5-13.9 HB3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.6-15.8 QG GLU 90 - HG2 GLN 364 far 0 100 0 - 7.9-15.2 HB2 LEU 68 - HG2 GLN 364 far 0 78 0 - 8.5-17.2 QG GLU 53 - HG2 GLN 364 far 0 96 0 - 8.5-16.8 QB GLU 67 - HG2 GLN 364 far 0 85 0 - 9.7-14.4 QB GLN 71 - HG2 GLN 64 far 0 100 0 - 9.7-14.4 HB2 LEU 118 - HG2 GLN 364 far 0 83 0 - 10.0-21.2 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; 3.53 A increased from 3.14 A): 2 out of 9 assignments used, quality = 0.95: * HG3 GLN 71 + HA GLN 71 OK 89 100 90 98 2.2-3.9 3.9=72, 1.8/1355=65, 2628/2.9=52, ~271=34...(6) QG GLN 82 + HA GLN 82 OK 59 59 100 100 2.6-3.4 3.3=100 QB GLU 90 - HA GLN 382 far 0 40 0 - 5.4-17.0 QG GLN 82 - HA GLN 71 far 0 100 0 - 7.6-14.0 QG GLN 82 - HA GLN 371 far 0 100 0 - 7.7-16.9 QB GLU 90 - HA GLN 82 far 0 40 0 - 7.8-12.2 HG3 GLN 71 - HA GLN 382 far 0 59 0 - 8.1-19.7 HG3 GLN 71 - HA GLN 82 far 0 59 0 - 8.8-16.9 QG GLN 82 - HA GLN 382 far 0 59 0 - 9.1-20.1 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.45 A increased from 3.25 A): 2 out of 16 assignments used, quality = 0.90: * HA GLN 71 + HG3 GLN 71 OK 68 100 70 98 2.2-3.9 3.9=67, 1355/1.8=62, 2.9/2628=50, ~271=32...(6) HA GLN 82 + QG GLN 82 OK 67 67 100 100 2.6-3.4 3.3=100 HB3 SER 79 - QG GLN 82 lone 5 86 63 9 2.0-5.9 2846/7.1=9 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 4.2-10.6 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 5.9-11.4 HD2 PRO 75 - HG3 GLN 371 far 0 81 0 - 7.1-12.9 HA GLN 71 - QG GLN 82 far 0 100 0 - 7.6-14.0 HA GLN 71 - QG GLN 382 far 0 100 0 - 7.7-16.9 HA GLN 82 - HG3 GLN 371 far 0 68 0 - 8.1-19.7 HB3 SER 111 - QG GLN 82 far 0 91 0 - 8.5-15.2 HB3 SER 79 - HG3 GLN 371 far 0 87 0 - 8.7-19.2 HB3 SER 79 - HG3 GLN 71 far 0 87 0 - 8.8-17.8 HA GLN 82 - HG3 GLN 71 far 0 68 0 - 8.8-16.9 HA GLN 82 - QG GLN 382 far 0 67 0 - 9.1-20.1 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 9.2-13.2 HD2 PRO 75 - QG GLN 382 far 0 80 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.80 A increased from 3.58 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.3-3.8 221=99, 2.9/271=65, 1348/1.8=49, ~272=38...(7) HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 4.5-10.2 HA GLN 82 - HG2 GLN 371 far 0 68 0 - 6.6-18.6 HD2 PRO 75 - HG2 GLN 371 far 0 81 0 - 6.7-13.0 HB3 SER 79 - HG2 GLN 371 far 0 87 0 - 7.1-18.7 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 8.2-12.5 HA GLN 82 - HG2 GLN 71 far 0 68 0 - 9.3-16.5 Violated in 1 structures by 0.00 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 11 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - HG2 GLU 67 far 0 60 0 - 3.8-7.1 HB2 LEU 89 - HG2 GLU 367 far 0 96 0 - 4.3-18.3 HG3 GLU 85 - HG2 GLU 367 far 0 100 0 - 4.6-18.0 HG3 GLU 85 - HG2 GLU 67 far 0 100 0 - 6.3-17.4 HG3 GLU 113 - HG2 GLU 67 far 0 57 0 - 7.1-19.5 HG3 GLU 113 - HG2 GLU 367 far 0 57 0 - 7.1-15.5 HG3 GLU 114 - HG2 GLU 367 far 0 90 0 - 8.6-23.5 HG2 PRO 40 - HG2 GLU 367 far 0 95 0 - 8.8-18.6 HB2 LEU 89 - HG2 GLU 67 far 0 96 0 - 9.0-15.4 HB2 GLN 64 - HG2 GLU 367 far 0 60 0 - 9.4-16.9 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 14 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 QB GLU 85 - HG2 GLU 367 far 2 100 3 - 3.0-14.0 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 4.0-6.7 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 5.0-8.1 HB2 PRO 112 - HG2 GLU 367 far 0 73 0 - 6.9-16.1 QB GLU 85 - HG2 GLU 67 far 0 100 0 - 7.2-15.0 QB GLN 71 - HG2 GLU 367 far 0 85 0 - 7.5-16.1 QG GLU 90 - HG2 GLU 367 far 0 87 0 - 8.1-16.3 QB GLU 114 - HG2 GLU 367 far 0 99 0 - 8.2-20.1 HB2 PRO 112 - HG2 GLU 67 far 0 73 0 - 8.6-15.4 QB GLN 59 - HG2 GLU 367 far 0 96 0 - 9.1-14.2 QB GLU 67 - HG2 GLU 367 far 0 100 0 - 9.3-14.4 HG2 PRO 109 - HG2 GLU 367 far 0 90 0 - 9.8-24.2 HG3 PRO 40 - HG2 GLU 367 far 0 97 0 - 10.0-19.1 Violated in 0 structures by 0.00 A. Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 100 100 3.5-4.2 4.1=93, 1364/1.8=74, 3.0/950=65, 3.6/2477=41...(11) HA LEU 86 - HG2 GLU 367 far 0 78 0 - 8.2-17.1 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 9.5-13.7 HA GLU 67 - HG2 GLU 367 far 0 100 0 - 9.8-15.0 Violated in 3 structures by 0.02 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.7-3.9 191=99, 1363/1.8=77, 3.0/2468=55, ~950=42...(11) HA LEU 86 - HG3 GLU 367 far 0 78 0 - 8.7-17.0 HA GLU 67 - HG3 GLU 367 far 0 100 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 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 99 2.2-2.9 3.0=96, 3.0/2250=35, ~2251=22, ~862=21...(11) HA2 GLY 57 - HB2 GLU 60 far 5 97 5 - 2.5-7.5 HA GLU 60 - HB2 GLU 360 far 0 93 0 - 3.5-10.9 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 4.9-9.1 HA ALA 117 - HB2 GLU 360 far 0 56 0 - 5.1-11.2 HA2 GLY 57 - HB2 GLU 360 far 0 97 0 - 5.2-12.8 HA LEU 86 - QB GLU 367 far 0 78 0 - 5.8-14.3 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 5.9-10.7 HA GLU 53 - HB2 GLU 360 far 0 76 0 - 6.2-13.8 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 6.8-9.6 HA GLU 60 - HB3 GLN 364 far 0 62 0 - 6.9-13.7 HA ALA 117 - HB2 GLU 60 far 0 56 0 - 7.7-14.7 HA LEU 86 - HB3 GLN 364 far 0 46 0 - 7.8-17.2 HA LEU 118 - HB2 GLU 360 far 0 78 0 - 8.3-14.5 HA GLU 67 - QB GLU 367 far 0 100 0 - 8.4-12.3 HA2 GLY 57 - HB3 GLN 64 far 0 67 0 - 8.9-14.7 HA GLU 60 - QB GLU 67 far 0 97 0 - 8.9-12.7 HA LEU 86 - QB GLU 67 far 0 78 0 - 9.1-12.7 HA ALA 117 - HB3 GLN 364 far 0 34 0 - 9.4-20.3 HA GLU 67 - HB3 GLN 364 far 0 68 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 4.08 A increased from 3.43 A): 1 out of 6 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-4.0 3.8=100 HB2 MET 83 - HA GLU 81 far 0 100 0 - 4.7-7.8 HB2 MET 83 - HA GLU 381 far 0 100 0 - 6.0-17.2 HG3 GLU 81 - HA GLU 381 far 0 100 0 - 9.1-22.2 HB VAL 77 - HA GLU 381 far 0 60 0 - 9.5-16.6 HB VAL 77 - HA GLU 81 far 0 60 0 - 9.5-14.7 Violated in 0 structures by 0.00 A. Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from c13no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1384 from c13no.peaks (2.44, 2.44, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 82 + QG GLN 82 OK 100 100 - 100 HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 Peak 1386 from c13no.peaks (3.12, 3.95, 58.89 ppm; 4.39 A increased from 4.13 A): 1 out of 4 assignments used, quality = 0.41: HB2 PHE 92 + HA LEU 89 OK 41 56 88 84 2.9-4.7 4.0/2935=43, 2.4/3192=34, 3234/3.8=27, 473/3.0=25 HA CYS 69 - HA GLN 71 far 0 56 0 - 6.0-6.4 HB2 PHE 92 - HA LEU 389 far 0 56 0 - 6.2-14.7 HA CYS 69 - HA LEU 89 far 0 78 0 - 9.6-12.0 Violated in 1 structures by 0.02 A. Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.88 A increased from 3.65 A): 1 out of 5 assignments used, quality = 0.99: * HA GLU 85 + HG3 GLU 85 OK 99 100 100 99 2.0-3.9 4.0=92, 3.0/3037=58, ~1085=43, ~3040=25...(7) HA GLU 85 - HG3 GLU 385 far 0 100 0 - 4.8-15.0 HA LEU 68 - HG3 GLU 385 far 0 99 0 - 6.2-18.6 HA ALA 63 - HG3 GLU 385 far 0 63 0 - 7.6-14.3 HA LEU 68 - HG3 GLU 85 far 0 99 0 - 8.9-14.8 Violated in 2 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 4.22 A increased from 3.55 A): 1 out of 9 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.1-4.2 4.0=100 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 4.6-10.9 HA LEU 68 - HG2 GLU 381 far 0 64 0 - 5.2-21.8 HA GLU 85 - HG2 GLU 385 far 0 100 0 - 6.3-15.9 HA LEU 68 - HG2 GLU 385 far 0 99 0 - 7.0-17.9 HA ALA 63 - HG2 GLU 385 far 0 63 0 - 8.0-15.5 HA LEU 68 - HG2 GLU 81 far 0 64 0 - 8.7-20.4 HA ALA 43 - HG2 GLU 381 far 0 37 0 - 9.4-25.5 HA GLU 85 - HG2 GLU 381 far 0 65 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 5 assignments used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 5 65 8 - 5.7-11.3 HD2 ARG 70 + HG2 GLN 91 far 0 87 0 - 6.9-13.8 HD2 ARG 44 + HG2 GLN 391 far 0 65 0 - 7.2-17.3 HD3 PRO 97 + HG2 GLN 391 far 0 68 0 - 9.7-19.7 HD2 ARG 70 + HG2 GLN 391 far 0 87 0 - 9.9-13.9 Violated in 20 structures by 1.70 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 10 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.9-4.2 3.9=100 HA PHE 92 + HG2 GLN 91 OK 65 76 93 93 2.6-4.6 6.6=42, 3229/4296=39, 3230/3213=37, 1407/1.8=32...(7) HA GLN 91 - HG2 GLN 391 far 10 100 10 - 4.6-15.7 HA PHE 92 - HG2 GLN 391 far 6 76 8 - 2.2-13.1 HA GLN 59 - HG2 GLN 391 far 2 93 3 - 5.1-10.0 HA PRO 112 - HG2 GLN 391 far 0 97 0 - 5.6-13.4 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 5.7-9.3 HA GLN 59 - HG2 GLN 91 far 0 93 0 - 7.5-10.7 HA ARG 46 - HG2 GLN 91 far 0 97 0 - 8.6-11.6 HB3 SER 111 - HG2 GLN 391 far 0 73 0 - 10.0-15.9 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 91 far 0 100 0 - 7.1-10.4 HB2 HIS 51 + HG3 GLN 391 far 0 100 0 - 9.2-16.9 Violated in 20 structures by 3.05 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 11 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.3-4.2 3.9=100 HA PHE 92 + HG3 GLN 91 OK 68 76 93 96 2.6-4.6 6.6=41, 3230/3215=38, 3229/3216=37, 6.3/1155=35...(10) HA PHE 92 - HG3 GLN 391 far 8 76 10 - 1.7-13.0 HA GLN 91 - HG3 GLN 391 far 5 100 5 - 4.7-15.7 HA GLN 59 - HG3 GLN 391 far 5 93 5 - 5.0-9.7 HA PRO 112 - HG3 GLN 391 far 0 97 0 - 5.4-13.6 HA PRO 112 - HG3 GLN 91 far 0 97 0 - 5.9-10.1 HA GLN 59 - HG3 GLN 91 far 0 93 0 - 7.2-11.0 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 8.0-12.7 HB3 SER 111 - HG3 GLN 91 far 0 73 0 - 8.9-15.5 HB3 SER 111 - HG3 GLN 391 far 0 73 0 - 8.9-16.4 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 2 assignments used, quality = 0.00: HB3 CYS 49 + HA GLN 91 far 0 99 0 - 6.8-11.2 HB3 HIS 51 + HA GLN 91 far 0 90 0 - 7.0-13.5 Violated in 20 structures by 2.49 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 9 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.6-3.3 3.4=100 HA PHE 50 - HG3 GLU 360 far 0 85 0 - 4.3-15.5 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 4.5-12.5 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.7-6.3 HD2 PRO 112 - HG3 GLU 360 far 0 73 0 - 5.9-17.3 HA PRO 98 - QG GLU 399 far 0 97 0 - 6.1-20.9 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.3-8.2 HA GLU 99 - QG GLU 399 far 0 100 0 - 8.4-19.8 HA PRO 98 - HG3 GLU 360 far 0 85 0 - 9.5-16.7 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 120 + HA GLN 401 far 12 78 15 - 4.1-16.4 HB2 ASP 120 + HA GLN 101 far 0 78 0 - 6.6-13.5 QD ARG 48 + HA GLN 101 far 0 92 0 - 7.3-15.0 Violated in 14 structures by 2.44 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 29 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.0-3.2 3.3=100 QA GLY 106 - QG GLN 105 far 2 78 3 - 2.9-5.2 QA GLY 121 - QG GLN 405 far 0 100 0 - 3.9-21.9 HA GLN 59 - HG2 GLN 401 far 0 53 0 - 4.9-11.6 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 5.0-8.6 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 6.2-8.9 HA GLN 91 - QG GLN 105 far 0 100 0 - 6.2-11.2 HB3 SER 111 - QG GLN 405 far 0 83 0 - 6.8-24.9 QA GLY 127 - QG GLN 105 far 0 99 0 - 6.8-19.2 QA GLY 121 - HG2 GLN 401 far 0 68 0 - 7.0-18.1 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 7.0-12.4 HA GLN 59 - HG2 GLN 101 far 0 53 0 - 7.1-12.2 HA GLN 105 - HG2 GLN 401 far 0 68 0 - 7.1-26.1 HA PRO 112 - HG2 GLN 401 far 0 66 0 - 7.2-18.5 QA GLY 106 - QG GLN 405 far 0 78 0 - 7.4-28.4 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 7.5-10.2 HA PRO 112 - QG GLN 105 far 0 99 0 - 7.8-11.2 HA PHE 92 - QG GLN 105 far 0 85 0 - 7.8-11.2 HA GLN 91 - HG2 GLN 401 far 0 67 0 - 7.8-22.6 HA GLN 105 - QG GLN 405 far 0 100 0 - 8.0-29.0 QA GLY 106 - HG2 GLN 401 far 0 46 0 - 8.0-26.0 HA PRO 112 - QG GLN 405 far 0 99 0 - 8.2-21.8 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 8.5-10.1 QA GLY 127 - HG2 GLN 101 far 0 66 0 - 8.7-19.8 HA GLN 59 - QG GLN 405 far 0 87 0 - 8.9-16.2 HA ARG 46 - QG GLN 105 far 0 99 0 - 9.1-18.8 HA GLN 91 - QG GLN 405 far 0 100 0 - 9.2-25.2 HB3 SER 111 - HG2 GLN 401 far 0 50 0 - 9.3-21.5 HA PHE 92 - HG2 GLN 401 far 0 51 0 - 10.0-18.0 Violated in 0 structures by 0.00 A. Peak 1422 from c13no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1424 from c13no.peaks (4.33, 2.44, 34.43 ppm; 3.48 A): 1 out of 7 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.0-2.5 3.4=100 HA LEU 122 - QG GLN 107 far 0 89 0 - 4.1-9.5 HA ARG 108 - QG GLN 107 far 0 96 0 - 5.8-6.4 HA ARG 123 - QG GLN 107 far 0 100 0 - 7.5-11.9 HB2 SER 111 - QG GLN 107 far 0 87 0 - 9.7-11.6 HB2 SER 111 - QG GLN 407 far 0 87 0 - 9.7-24.3 HA ALA 61 - QG GLN 407 far 0 97 0 - 9.9-20.3 Violated in 0 structures by 0.00 A. Peak 1427 from c13no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from c13no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1429 from c13no.peaks (3.80, 2.46, 37.66 ppm; 3.69 A): 1 out of 14 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.1-3.1 492=99, 1431/1.8=77, 2.9/1266=50, ~1267=31...(13) HD3 PRO 112 - HG2 GLU 413 far 0 99 0 - 4.1-15.3 HA LEU 62 - HG2 GLU 413 far 0 89 0 - 4.2-9.1 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 4.3-10.9 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 4.6-8.2 HA3 GLY 94 - HG2 GLU 413 far 0 97 0 - 4.7-13.4 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 5.7-13.5 HA GLU 113 - HG2 GLU 413 far 0 100 0 - 6.3-15.2 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 7.0-13.3 HD3 PRO 58 - HG2 GLU 413 far 0 89 0 - 7.2-14.1 HA ARG 66 - HG2 GLU 413 far 0 100 0 - 7.3-10.6 HA2 GLY 110 - HG2 GLU 413 far 0 81 0 - 7.6-21.5 HA2 GLY 110 - HG2 GLU 113 far 0 81 0 - 9.0-12.3 HD2 PRO 97 - HG2 GLU 413 far 0 83 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.58 A increased from 3.37 A): 1 out of 15 assignments used, quality = 0.97: * HA GLU 113 + HG3 GLU 113 OK 97 100 98 100 2.1-3.5 491=98, 1429/1.8=70, 2.9/1267=43, 3842/3839=32...(13) HD3 PRO 112 - HG3 GLU 413 far 7 99 8 - 2.7-16.2 HA LEU 62 - HG3 GLU 113 far 0 89 0 - 4.0-12.0 HA3 GLY 94 - HG3 GLU 413 far 0 97 0 - 5.1-13.8 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 5.2-14.8 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 5.2-8.3 HA LEU 62 - HG3 GLU 413 far 0 89 0 - 5.4-10.2 HA GLU 113 - HG3 GLU 413 far 0 100 0 - 6.0-16.2 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 6.3-12.5 HA2 GLY 110 - HG3 GLU 413 far 0 81 0 - 6.4-22.2 HD3 PRO 58 - HG3 GLU 413 far 0 89 0 - 7.3-15.4 HA ARG 66 - HG3 GLU 413 far 0 100 0 - 7.8-12.1 HD2 PRO 97 - HG3 GLU 413 far 0 83 0 - 8.8-15.6 HA VAL 104 - HG3 GLU 413 far 0 100 0 - 9.3-20.4 HA2 GLY 110 - HG3 GLU 113 far 0 81 0 - 9.6-12.3 Violated in 2 structures by 0.02 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 24 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HA LYS 80 - HB2 ARG 74 far 9 72 13 - 2.9-8.5 HD3 PRO 112 - HB3 GLU 413 far 0 99 0 - 4.3-17.2 HA3 GLY 94 - HB3 GLU 413 far 0 97 0 - 4.6-15.7 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.0-6.4 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 5.5-17.0 HA2 GLY 110 - HB3 GLU 413 far 0 81 0 - 5.7-23.6 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 5.8-12.7 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 6.1-7.4 HA LEU 62 - HB3 GLU 413 far 0 89 0 - 6.2-11.7 HA GLU 113 - HB3 GLU 413 far 0 100 0 - 6.5-17.5 HA LYS 80 - HB2 ARG 374 far 0 72 0 - 7.1-10.4 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 7.6-15.3 HA ARG 66 - HB3 GLU 381 far 0 47 0 - 7.7-14.1 HD3 PRO 58 - HB3 GLU 413 far 0 89 0 - 8.3-14.7 HA ARG 66 - HB2 ARG 74 far 0 75 0 - 8.3-14.0 HD3 PRO 58 - HB3 GLU 113 far 0 89 0 - 8.6-14.2 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 8.7-14.9 HA2 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.2-11.0 HA LEU 62 - HB3 GLU 81 far 0 37 0 - 9.4-20.9 HA ARG 66 - HB2 ARG 374 far 0 75 0 - 9.5-15.9 HA VAL 104 - HB3 GLU 413 far 0 100 0 - 9.7-21.9 HA LYS 80 - HB3 GLU 381 far 0 45 0 - 9.7-19.8 HA ARG 66 - HB3 GLU 413 far 0 100 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 4.31 A increased from 3.44 A): 1 out of 6 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.1-4.2 4.0=100 HA GLU 114 - HG2 GLU 414 far 0 100 0 - 5.9-24.2 HA ALA 63 - HG2 GLU 114 far 0 93 0 - 8.5-18.0 HA TYR 52 - HG2 GLU 414 far 0 93 0 - 8.9-20.2 HA GLU 85 - HG2 GLU 114 far 0 93 0 - 9.0-14.2 HA ALA 63 - HG2 GLU 414 far 0 93 0 - 9.9-17.8 Violated in 0 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.70 A increased from 3.48 A): 1 out of 12 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.7-3.6 502=100, 3.6/3865=40, ~1276=37, ~3869=36...(8) HD2 PRO 58 - QG GLU 354 far 5 99 5 - 2.9-11.9 HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.2-8.0 HA LEU 96 - QG GLU 54 far 0 79 0 - 4.2-7.4 HA LEU 96 - QG GLU 354 far 0 79 0 - 4.4-12.5 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.8-7.8 HA TYR 52 - QG GLU 354 far 0 92 0 - 7.0-14.0 HA GLU 114 - HG3 GLU 414 far 0 100 0 - 7.0-23.0 HA ALA 63 - HG3 GLU 114 far 0 93 0 - 7.1-17.4 HA TYR 52 - HG3 GLU 414 far 0 93 0 - 7.9-19.1 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.1-15.3 HA ALA 63 - HG3 GLU 414 far 0 93 0 - 9.2-18.0 Violated in 0 structures by 0.00 A. Peak 1449 from c13no.peaks (2.06, 2.06, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 125 + HB2 GLU 125 OK 100 100 - 100 HB2 GLN 101 + HB2 GLN 101 OK 84 84 - 100 Peak 1450 from c13no.peaks (4.59, 4.59, 55.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 125 + HA GLU 125 OK 100 100 - 100 Peak 1451 from c13no.peaks (2.30, 4.59, 55.13 ppm; 4.31 A): 1 out of 4 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.0-3.3 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 HG2 PRO 97 - HA GLU 125 far 0 83 0 - 7.0-14.7 QG GLU 125 - HA GLU 425 far 0 100 0 - 9.6-23.3 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 4.8-11.4 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 6.1-13.3 HB3 GLN 101 - HA GLU 125 far 0 92 0 - 9.0-16.9 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 8 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=10 QB GLU 99 - HA GLU 125 far 12 95 13 - 3.7-10.5 QB GLU 99 - HA GLU 425 far 0 95 0 - 8.0-20.1 HB2 GLN 101 - HA GLU 125 far 0 100 0 - 9.4-16.7 HB3 PRO 97 - HA GLU 125 far 0 73 0 - 9.5-17.2 HB3 PRO 97 - HA GLU 425 far 0 73 0 - 9.5-21.7 HB2 GLU 125 - HA GLU 425 far 0 100 0 - 9.8-26.6 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 9 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 far 1 51 3 - 3.6-15.4 HA PRO 58 - HB2 GLN 101 far 0 62 0 - 4.9-11.3 HA PRO 58 - HB2 GLN 401 far 0 62 0 - 5.9-12.6 HA ASP 120 - HB2 GLN 101 far 0 51 0 - 7.0-14.2 HA ASP 120 - HB2 GLU 125 far 0 68 0 - 8.2-11.9 HA ASP 120 - HB2 GLU 425 far 0 68 0 - 8.2-21.7 HA GLU 125 - HB2 GLN 101 far 0 84 0 - 9.4-16.7 HA GLU 125 - HB2 GLU 425 far 0 100 0 - 9.8-26.6 Violated in 0 structures by 0.00 A. Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1460 from c13no.peaks (2.30, 2.30, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 125 + QG GLU 125 OK 100 100 - 100 HG3 GLU 76 + HG3 GLU 76 OK 62 62 - 100 Peak 1462 from c13no.peaks (4.59, 2.30, 36.37 ppm; 4.26 A): 1 out of 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 - 7.6-11.2 HA ASP 120 - QG GLU 425 far 0 68 0 - 7.8-20.3 HA GLU 125 - QG GLU 425 far 0 100 0 - 9.6-23.3 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 11 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-3.0 3.0=100 HA GLU 53 - HB3 GLU 353 far 8 100 8 - 1.6-19.0 HA ALA 117 - HB3 GLU 353 far 5 99 5 - 2.7-17.5 HA THR 56 - HB3 GLU 53 far 0 83 0 - 3.9-7.2 HA2 GLY 57 - HB3 GLU 53 far 0 71 0 - 4.6-8.2 HA THR 56 - HB3 GLU 353 far 0 83 0 - 5.1-19.4 HA2 GLY 57 - HB3 GLU 353 far 0 71 0 - 5.1-14.6 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 5.9-12.3 HA GLU 60 - HB3 GLU 353 far 0 97 0 - 7.9-14.3 HA3 GLY 39 - HG2 ARG 78 far 0 54 0 - 9.0-13.7 HA ALA 117 - HB3 GLU 53 far 0 99 0 - 9.3-17.4 Violated in 0 structures by 0.00 A. Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.6 3.0=100 HA GLU 67 + QB ARG 70 OK 26 64 68 60 2.1-3.8 2593/3.2=26, 2596/2.5=16, 2481/4.0=15, 196/3.3=12...(6) HA GLU 53 - HB2 GLU 353 far 3 100 3 - 3.2-19.9 HA ALA 117 - HB2 GLU 353 far 0 99 0 - 4.0-19.2 HA THR 56 - HB2 GLU 353 far 0 83 0 - 4.3-19.5 HA2 GLY 57 - HB2 GLU 53 far 0 71 0 - 4.8-9.2 HA THR 56 - HB2 GLU 53 far 0 83 0 - 5.5-8.4 HA2 GLY 57 - HB2 GLU 353 far 0 71 0 - 6.6-14.6 HA GLU 67 - QB ARG 370 far 0 64 0 - 7.0-9.3 HA GLU 60 - HB2 GLU 53 far 0 97 0 - 7.4-13.5 HA GLU 60 - HB2 GLU 353 far 0 97 0 - 8.6-14.6 HA3 GLY 39 - QB ARG 370 far 0 62 0 - 9.4-16.7 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 2.3-3.0 3.0=100 HB3 GLU 53 - HA GLU 353 far 10 100 10 - 1.6-19.0 HB3 GLU 53 - HA ALA 417 far 7 99 8 - 2.7-17.5 HB ILE 100 - HA ALA 417 far 0 70 0 - 6.0-15.0 HB ILE 100 - HA ALA 117 far 0 70 0 - 7.2-12.1 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.0-13.3 HB ILE 100 - HA GLU 353 far 0 73 0 - 9.2-16.2 HB3 GLU 53 - HA ALA 117 far 0 99 0 - 9.3-17.4 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.6-14.6 HB3 ARG 124 - HA GLU 353 far 0 99 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 1.9-2.2 1521=95, 1497/3.0=24, 2.0/1522=22, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 1.9-3.7 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 78 - HB3 ASP 37 far 0 93 0 - 7.7-19.6 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.40 A increased from 4.80 A): 1 out of 4 assignments used, quality = 0.65: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.2 2.0/1476=99, 1498/1.8=97, ~1497=83, ~1475=81...(9) HB3 PRO 38 - HB3 ASP 37 far 0 99 0 - 5.7-6.9 HB2 GLU 41 - HB3 ASP 37 far 0 81 0 - 7.6-12.1 QB PRO 75 - HB3 ASP 37 far 0 90 0 - 8.2-21.4 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 0 95 0 - 5.6-9.9 HG3 GLU 76 + HB3 ASP 37 far 0 85 0 - 9.1-24.6 Violated in 20 structures by 4.06 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 4.47 A increased from 3.58 A): 1 out of 10 assignments used, quality = 0.92: HA ALA 117 + HB3 ASP 120 OK 92 97 95 100 2.5-4.4 3900/1.8=93, 2.1/1487=77, ~1490=54, 3899=53...(6) HA THR 56 - HB3 ASP 120 far 14 78 18 - 1.9-14.8 HA THR 56 - HB3 ASP 420 far 14 78 18 - 2.4-10.6 HA GLU 53 - HB3 ASP 420 far 10 100 10 - 3.5-15.8 HA2 GLY 57 - HB3 ASP 120 far 9 76 13 - 3.4-9.7 HA2 GLY 57 - HB3 ASP 420 lone 0 76 28 1 2.1-13.2 HA ALA 117 - HB3 ASP 420 far 0 97 0 - 6.5-15.8 HA GLU 60 - HB3 ASP 120 far 0 99 0 - 7.1-13.1 HA GLU 53 - HB3 ASP 120 far 0 100 0 - 7.9-13.4 HA GLU 60 - HB3 ASP 420 far 0 99 0 - 8.6-11.5 Violated in 6 structures by 0.07 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 420 far 12 96 13 - 3.1-11.6 HG2 PRO 58 + HB3 ASP 120 far 7 96 8 - 4.1-5.5 HB VAL 119 + HB3 ASP 120 far 6 81 8 - 3.9-6.2 QG GLU 54 + HB3 ASP 420 far 2 92 3 - 4.0-13.6 QG GLU 54 + HB3 ASP 120 far 2 92 3 - 4.1-9.5 HB VAL 119 + HB3 ASP 420 far 2 81 3 - 2.7-14.3 HG3 GLU 113 + HB3 ASP 120 far 0 71 0 - 7.0-11.8 HG3 GLU 114 + HB3 ASP 120 far 0 81 0 - 9.3-11.7 Violated in 17 structures by 0.51 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 1 out of 4 assignments used, quality = 0.22: QB ALA 117 + HB3 ASP 120 OK 22 100 23 99 3.9-5.7 1490/1.8=75, 2.1/1485=69, ~3900=62, ~1492=48...(7) HB2 LEU 96 - HB3 ASP 420 far 2 68 3 - 3.6-13.1 QB ALA 117 - HB3 ASP 420 far 0 100 0 - 6.7-14.9 HB2 LEU 96 - HB3 ASP 120 far 0 68 0 - 7.4-12.6 Violated in 19 structures by 0.99 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 2.5-4.8 1491/1.8=76, 806/1494=74, 1761/3.0=72, 6.7=34...(9) QG2 VAL 119 - HB3 ASP 420 far 2 96 3 - 2.3-11.4 Violated in 1 structures by 0.01 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 17 99 18 - 3.1-6.6 QG GLU 54 + HB2 ASP 420 far 7 97 8 - 3.1-15.1 HG2 PRO 58 + HB2 ASP 420 far 2 99 3 - 2.5-12.5 HB VAL 119 + HB2 ASP 420 far 2 90 3 - 3.6-15.9 QG GLU 54 + HB2 ASP 120 far 0 97 0 - 4.3-10.3 HG2 PRO 97 + HB2 ASP 420 far 0 57 0 - 4.5-13.1 HB VAL 119 + HB2 ASP 120 far 0 90 0 - 4.6-6.7 HG3 GLU 113 + HB2 ASP 120 far 0 57 0 - 6.4-13.3 HG2 PRO 97 + HB2 ASP 120 far 0 57 0 - 6.6-12.0 HG3 GLU 114 + HB2 ASP 120 far 0 90 0 - 9.2-12.5 Violated in 15 structures by 0.87 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 1 out of 4 assignments used, quality = 0.30: QB ALA 117 + HB2 ASP 120 OK 30 100 30 100 3.4-5.8 2.1/3900=90, 1487/1.8=80, ~1485=51, ~3899=50...(7) HB2 LEU 96 - HB2 ASP 420 far 0 68 0 - 5.1-12.9 HB2 LEU 96 - HB2 ASP 120 far 0 68 0 - 6.4-12.4 QB ALA 117 - HB2 ASP 420 far 0 100 0 - 7.1-15.4 Violated in 16 structures by 0.64 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.93: QG2 VAL 119 + HB2 ASP 120 OK 93 96 98 100 2.4-4.6 3957=85, 1488/1.8=83, 1761/3.0=76, 3981/1496=73...(10) QG2 VAL 119 - HB2 ASP 420 far 5 96 5 - 3.7-12.6 Violated in 2 structures by 0.04 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 4.57 A increased from 3.66 A): 1 out of 10 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 2.4-4.6 3900=97, 1485/1.8=81, 2.1/1490=78, ~1487=57...(6) HA2 GLY 57 - HB2 ASP 420 poor 17 76 23 - 1.7-14.6 HA THR 56 - HB2 ASP 120 far 14 78 18 - 2.5-15.7 HA THR 56 - HB2 ASP 420 far 14 78 18 - 2.5-11.8 HA2 GLY 57 - HB2 ASP 120 far 6 76 8 - 3.9-10.6 HA GLU 53 - HB2 ASP 420 far 5 100 5 - 4.5-17.2 HA ALA 117 - HB2 ASP 420 far 0 97 0 - 6.6-16.2 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 7.1-14.4 HA GLU 53 - HB2 ASP 120 far 0 100 0 - 8.5-14.3 HA GLU 60 - HB2 ASP 420 far 0 99 0 - 8.7-12.6 Violated in 4 structures by 0.03 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 4.05 A increased from 3.82 A): 1 out of 5 assignments used, quality = 1.00: H GLY 121 + HB3 ASP 120 OK 100 100 100 100 2.5-4.1 4.3=85, 1495/1.8=75, 597/1494=70, 592/1323=34...(9) H GLY 121 - HB3 ASP 420 far 0 100 0 - 4.7-17.4 H VAL 104 - HB3 ASP 420 far 0 100 0 - 6.1-17.9 H VAL 104 - HB3 ASP 120 far 0 100 0 - 8.1-12.6 H ALA 115 - HB3 ASP 120 far 0 78 0 - 8.5-10.3 Violated in 2 structures by 0.00 A. Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.96: H ASP 120 + HB3 ASP 120 OK 96 99 100 97 2.1-3.0 804/1.8=73, 4.0=53, 597/1493=35, 806/1488=24...(10) H ALA 55 - HB3 ASP 420 far 2 100 3 - 2.9-13.5 H ASP 120 - HB3 ASP 420 far 0 99 0 - 4.1-15.7 H ALA 55 - HB3 ASP 120 far 0 100 0 - 6.4-13.3 Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 4.07 A increased from 3.83 A): 1 out of 6 assignments used, quality = 1.00: H GLY 121 + HB2 ASP 120 OK 100 100 100 100 2.3-4.1 4.3=86, 1493/1.8=76, 597/1496=66, 1320/1490=31...(9) H GLY 121 - HB2 ASP 420 far 0 100 0 - 5.7-17.8 H VAL 104 - HB2 ASP 420 far 0 100 0 - 5.7-19.4 H VAL 104 - HB2 ASP 120 far 0 100 0 - 8.0-12.8 H ALA 115 - HB2 ASP 120 far 0 78 0 - 8.5-10.8 H GLY 128 - HB2 ASP 420 far 0 60 0 - 9.7-30.6 Violated in 1 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 98 2.1-3.1 1494/1.8=73, 804=65, 597/1495=36, 625/3900=28...(10) H ALA 55 - HB2 ASP 420 far 7 100 8 - 2.7-14.8 H ASP 120 - HB2 ASP 420 far 0 96 0 - 5.5-15.8 H ALA 55 - HB2 ASP 120 far 0 100 0 - 6.4-14.3 Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 1.9-3.0 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 = 0.65: QG PRO 38 + HB2 ASP 37 OK 65 65 100 100 3.5-4.4 2.0/1497=87, ~1476=61, ~1530=59, ~1475=58...(9) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-6.1 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 7.6-10.7 QB PRO 75 - HB2 ASP 37 far 0 90 0 - 8.7-20.5 Violated in 1 structures by 0.00 A. Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 0 out of 0 assignments used, quality = 0.00: Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HA2 GLY 39 OK 100 100 100 100 1.9-3.4 1555=96, 1.8/1556=79, 1506/1.8=70, ~1557=47...(13) Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.37 A increased from 4.77 A): 2 out of 3 assignments used, quality = 0.97: HG2 PRO 40 + HA2 GLY 39 OK 96 96 100 100 4.1-5.2 2.3/1556=100, 2.3/1501=99, 5.6=86, ~1557=83...(15) HB2 PRO 38 + HA2 GLY 39 OK 26 96 28 100 5.5-6.0 5.4=99, 1.8/1503=94, ~2529=63, ~640=56...(12) HG3 GLU 76 - HA2 GLY 39 far 2 100 3 - 5.6-20.2 Violated in 0 structures by 0.00 A. Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.99: HB3 PRO 38 + HA2 GLY 39 OK 99 100 100 99 3.9-4.7 5.4=63, ~2529=48, 1509/1.8=43, ~640=41...(13) HB2 GLU 41 - HA2 GLY 39 far 3 68 5 - 4.5-7.8 QB PRO 75 - HA2 GLY 39 far 0 97 0 - 8.3-16.6 Violated in 3 structures by 0.01 A. Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.93 A increased from 4.38 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 42 + HA2 GLY 39 OK 99 100 100 99 3.4-4.9 1510/1.8=75, 646/3.0=70, 1526/5.7=44, 1517/5.4=42...(9) Violated in 1 structures by 0.00 A. Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.81: HD2 PRO 40 + HA3 GLY 39 OK 81 81 100 100 2.4-3.1 3.7=85, 1.8/1506=71, 1556/1.8=65, ~1501=47...(13) Violated in 0 structures by 0.00 A. Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HA3 GLY 39 OK 99 99 100 100 1.9-3.2 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 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 4.6-4.9 2.9/1505=91, 2.9/1506=91, 1511/1.8=77, 5.5=75...(12) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.4-7.6 HD3 ARG 78 - HA3 GLY 39 far 0 65 0 - 6.8-16.1 Violated in 0 structures by 0.00 A. Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 5.44 A increased from 4.84 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 100 100 100 100 4.1-5.2 2.3/1505=100, 2.3/1506=100, 5.6=90, ~1556=88...(13) HB2 PRO 38 - HA3 GLY 39 far 7 100 8 - 5.4-6.2 HG3 GLU 76 - HA3 GLY 39 far 2 93 3 - 5.5-19.7 Violated in 0 structures by 0.00 A. Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 5.02 A increased from 4.46 A): 2 out of 4 assignments used, quality = 0.97: HB3 PRO 38 + HA3 GLY 39 OK 92 100 93 100 3.7-5.0 1503/1.8=88, 5.4=81, ~2529=56, ~640=49...(13) HG3 PRO 40 + HA3 GLY 39 OK 56 60 93 100 4.4-5.1 2.3/1505=97, 2.3/1506=97, ~1556=80, ~1501=76...(12) HB2 GLU 41 - HA3 GLY 39 far 3 57 5 - 4.8-7.6 QB PRO 75 - HA3 GLY 39 far 0 99 0 - 7.5-16.4 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 1 assignment used, quality = 1.00: QB ALA 42 + HA3 GLY 39 OK 100 100 100 100 4.0-5.0 1504/1.8=86, 646/3.0=75, 1526/5.7=49, 1517/5.4=47...(10) Violated in 2 structures by 0.00 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-5.1 2.9/1556=96, 2.9/1501=94, 1507/1.8=84, 5.5=81...(15) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.4-7.9 HD3 ARG 78 - HA2 GLY 39 far 0 65 0 - 8.3-16.5 Violated in 0 structures by 0.00 A. Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.78: H GLY 39 + HA3 GLY 39 OK 78 78 100 100 2.3-2.8 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; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.96: QB ALA 42 + HB2 PRO 38 OK 96 99 100 97 2.9-4.6 1526/2.2=81, 646/3.9=56, 1504/5.4=37, 1510/5.4=36 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 - 9.1-13.7 Violated in 20 structures by 7.97 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 11 assignments used, quality = 0.98: QD PRO 38 + HB3 PRO 38 OK 97 97 100 100 3.5-3.5 2.9=100 HA LEU 89 + HB2 PRO 112 OK 39 87 50 91 2.7-5.5 ~3813=23, ~3811=23, ~1129=22, ~3787=19...(12) HA GLN 59 - HB2 PRO 112 far 2 70 3 - 3.2-6.9 HA LEU 89 - HB2 PRO 412 far 0 87 0 - 4.0-12.6 HA LEU 65 - HB2 PRO 412 far 0 66 0 - 4.7-11.8 HA GLN 59 - HB2 PRO 412 far 0 70 0 - 5.4-9.2 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.0-8.0 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 6.9-8.6 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.3-11.5 HA ALA 116 - HB2 PRO 412 far 0 78 0 - 8.2-12.7 HA ALA 115 - HB2 PRO 412 far 0 87 0 - 9.4-16.2 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.2 1475=100, 3.0/1497=25, 1522/2.0=24, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 3.8-4.1 1521/2.0=100, 5.2=54, ~1497=43, ~1476=41...(9) Violated in 0 structures by 0.00 A. Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HA LEU 87 - HG LEU 68 far 0 61 0 - 5.6-10.5 HA CYS 49 - HG LEU 68 far 0 98 0 - 7.0-11.8 HA CYS 49 - HG LEU 368 far 0 98 0 - 9.4-23.4 HA ALA 95 - HG LEU 68 far 0 66 0 - 9.7-13.7 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 5 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 5 90 5 - 2.6-5.4 HA GLN 82 - HG LEU 368 far 0 81 0 - 7.4-21.7 HA LEU 89 - HG LEU 368 far 0 99 0 - 8.0-18.0 HA GLN 59 - HG LEU 368 far 0 74 0 - 9.9-16.0 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 12 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 10 97 10 - 1.8-6.7 HB2 GLN 64 - HG LEU 68 far 2 79 3 - 2.0-8.0 HB2 LEU 89 - HG LEU 368 far 0 99 0 - 5.9-18.3 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 6.1-8.1 HG3 GLU 67 - HG LEU 368 far 0 97 0 - 7.2-19.0 HB2 GLN 64 - HG LEU 368 far 0 79 0 - 7.8-18.0 HG3 GLU 76 - QG PRO 38 far 0 78 0 - 7.9-20.9 HG3 GLU 114 - HG LEU 368 far 0 97 0 - 8.0-24.0 HG3 GLU 85 - HG LEU 368 far 0 99 0 - 8.6-19.8 HG2 PRO 40 - HG LEU 368 far 0 99 0 - 9.0-22.5 HG3 GLU 67 - QG PRO 338 far 0 99 0 - 9.6-23.7 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.35 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.91: QB ALA 42 + QG PRO 38 OK 91 100 100 91 1.8-4.4 1517/2.2=63, 646/2529=40, 1504/5.7=30, 1510/5.7=29 QB ALA 42 - HG LEU 68 far 0 99 0 - 6.4-10.6 Violated in 1 structures by 0.00 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.96: HB3 LEU 68 + HG LEU 68 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 ARG 44 - HG LEU 368 far 0 74 0 - 4.4-20.1 QB ALA 63 - HG LEU 368 far 0 71 0 - 4.9-11.3 QB ALA 63 - HG LEU 68 far 0 71 0 - 5.8-10.4 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 5.8-11.8 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 6.0-10.7 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.2-12.0 HB3 LYS 80 - HG LEU 368 far 0 64 0 - 8.3-21.2 HB3 LEU 68 - HG LEU 368 far 0 96 0 - 9.3-19.7 QB ALA 117 - HG LEU 368 far 0 99 0 - 9.8-20.4 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 0 out of 16 assignments used, quality = 0.00: QB ALA 43 + HG LEU 68 far 10 99 10 - 2.8-6.5 QG ARG 66 + HG LEU 68 far 4 79 5 - 3.8-8.5 QG ARG 48 + HG LEU 368 far 2 98 3 - 4.1-19.7 QB ALA 43 + QG PRO 38 far 0 100 0 - 4.7-8.1 QG ARG 66 + HG LEU 368 far 0 79 0 - 5.4-11.4 HG LEU 45 + HG LEU 68 far 0 99 0 - 5.4-12.9 QG ARG 48 + HG LEU 68 far 0 98 0 - 5.5-10.6 HG LEU 45 + QG PRO 38 far 0 100 0 - 5.8-11.7 QG ARG 48 + QG PRO 38 far 0 99 0 - 8.1-13.4 QB ALA 43 + HG LEU 368 far 0 99 0 - 8.5-17.8 QB ALA 95 + HG LEU 68 far 0 99 0 - 8.5-11.7 QG ARG 74 + HG LEU 68 far 0 66 0 - 8.7-12.8 QG ARG 74 + QG PRO 38 far 0 68 0 - 8.8-13.2 HG2 LYS 80 + HG LEU 368 far 0 96 0 - 8.9-23.3 QG ARG 66 + QG PRO 338 far 0 81 0 - 9.6-19.4 Violated in 20 structures by 1.18 A. Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HB2 ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-3.0 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 - 8.4-10.6 HD3 ARG 78 - QD PRO 38 far 0 90 0 - 9.6-18.9 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.7 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=48...(7) Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 7.7-8.8 HG3 GLU 76 - QD PRO 38 far 0 78 0 - 9.3-22.1 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 2 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 5.8-10.1 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 2.3-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-3.3 5.0=85, 2529/2.0=74, 643/1476=49, 642/4.4=48...(10) Violated in 0 structures by 0.00 A. Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 1 out of 10 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 QB GLN 71 - QB PRO 340 far 0 60 0 - 5.0-13.5 QB GLU 67 - QB PRO 340 far 0 97 0 - 5.4-12.6 QB GLN 71 - QB PRO 40 far 0 60 0 - 5.6-8.0 QB PRO 75 - QB PRO 40 far 0 76 0 - 5.7-10.7 QG GLU 90 - QB PRO 40 far 0 63 0 - 5.8-11.4 QB PRO 75 - QB PRO 340 far 0 76 0 - 6.9-10.5 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.1-12.7 QB GLU 85 - QB PRO 40 far 0 97 0 - 9.7-12.0 QG GLU 90 - QB PRO 340 far 0 63 0 - 9.7-19.6 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 7 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG2 PRO 358 far 8 81 10 - 3.1-11.6 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 3.8-6.3 HB3 ASP 120 - HG2 PRO 58 far 0 81 0 - 4.1-5.5 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.9-9.5 HG2 GLN 64 - HG2 PRO 358 far 0 93 0 - 8.8-13.7 HG2 GLN 64 - HG2 PRO 58 far 0 93 0 - 9.4-14.7 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 4 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 - HG3 PRO 398 far 2 49 5 - 3.3-16.6 HB3 TRP 72 - HG3 PRO 40 far 2 73 3 - 3.8-6.4 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 9.1-10.9 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 13 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 5 95 5 - 2.3-16.5 QG GLU 54 - HG3 PRO 398 far 0 65 0 - 4.4-19.0 HB VAL 119 - HG3 PRO 398 far 0 68 0 - 4.8-21.2 HG2 PRO 97 - HG3 PRO 398 far 0 59 0 - 4.9-23.8 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.4-6.9 QB GLN 107 - HG3 PRO 398 far 0 35 0 - 6.6-23.9 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 6.7-12.1 HG2 PRO 58 - HG3 PRO 398 far 0 63 0 - 7.3-16.3 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 8.3-10.2 HG3 GLU 67 - HG3 PRO 340 far 0 89 0 - 8.5-18.8 HG3 GLU 76 - HG3 PRO 340 far 0 95 0 - 9.8-13.3 HB VAL 119 - HG3 PRO 98 far 0 68 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 1 out of 1 assignment used, quality = 0.99: HD3 PRO 40 + HG2 PRO 40 OK 99 99 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 1 out of 5 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 2 83 3 - 2.8-13.3 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 3.9-9.1 HD3 PRO 98 - HG2 PRO 358 far 0 90 0 - 5.1-14.1 HD3 PRO 98 - HG2 PRO 58 far 0 90 0 - 10.0-15.5 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 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 5.3-22.9 HA GLU 54 - HG3 PRO 398 far 0 51 0 - 6.2-19.6 HA GLU 54 - HG3 PRO 98 far 0 51 0 - 8.7-14.5 QA GLY 128 - HG3 PRO 398 far 0 61 0 - 9.0-30.3 HD2 PRO 126 - HG3 PRO 398 far 0 35 0 - 9.6-28.1 HD3 PRO 98 - HG3 PRO 398 far 0 57 0 - 9.8-28.1 Violated in 0 structures by 0.00 A. Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 4.23 A increased from 3.76 A): 1 out of 2 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 98 far 0 44 0 - 9.5-13.1 Violated in 0 structures by 0.00 A. Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 4.08 A increased from 3.84 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HA HIS 51 - HG2 PRO 358 far 3 61 5 - 4.1-13.1 HA HIS 51 - HG2 PRO 58 far 0 61 0 - 7.8-11.0 Violated in 0 structures by 0.00 A. Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 0 out of 3 assignments used, quality = 0.00: HB3 TRP 72 + HD3 PRO 40 far 0 99 0 - 5.0-7.1 HD3 ARG 78 + HD3 PRO 40 far 0 100 0 - 5.1-14.0 HB2 ASP 37 + HD3 PRO 40 far 0 76 0 - 5.4-8.1 Violated in 19 structures by 0.55 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 4 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 - 4.3-18.9 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 5.8-8.2 HG3 GLU 67 - HD3 PRO 340 far 0 89 0 - 9.2-20.7 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 5 assignments used, quality = 0.00: HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 4.9-7.0 HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 6.1-7.9 HD3 ARG 78 + HD2 PRO 40 far 0 100 0 - 6.4-14.2 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 6.6-9.6 QB TYR 52 + HD3 PRO 398 far 0 87 0 - 7.2-15.7 Violated in 20 structures by 0.97 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 21 assignments used, quality = 0.95: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 - HD2 PRO 126 poor 19 48 58 70 1.9-4.2 4.5=37, 3.4/4083=26, ~4082=23, 1332/4.8=9 HG3 GLU 76 - HD2 PRO 40 far 2 100 3 - 2.9-18.5 QG GLU 54 - HD3 PRO 398 far 2 85 3 - 3.1-17.6 HG2 PRO 97 - HD3 PRO 398 far 0 97 0 - 4.1-22.1 HB VAL 119 - HD3 PRO 398 far 0 93 0 - 4.2-19.1 HG2 PRO 58 - HD3 PRO 398 far 0 80 0 - 5.1-14.1 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.2-5.5 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 5.4-15.2 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 5.8-10.7 QB GLN 107 - HD3 PRO 398 far 0 80 0 - 6.3-22.0 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 7.4-8.4 QG GLU 125 - HD3 PRO 98 far 0 68 0 - 7.6-17.4 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 8.0-15.9 QG GLU 125 - HD3 PRO 398 far 0 68 0 - 8.2-22.9 HB VAL 119 - HD3 PRO 98 far 0 93 0 - 8.7-12.4 HB VAL 119 - HD2 PRO 126 far 0 71 0 - 8.9-15.4 HG3 GLU 114 - HD3 PRO 398 far 0 93 0 - 9.6-22.0 QB GLN 107 - HD2 PRO 126 far 0 58 0 - 9.7-16.6 HG3 GLU 67 - HD2 PRO 340 far 0 68 0 - 9.7-20.9 HG2 PRO 58 - HD3 PRO 98 far 0 80 0 - 10.0-15.5 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 4 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.2 1506=99, 1.8/1501=75, 1557/1.8=74, ~1556=52...(12) HA GLU 76 - HD3 PRO 40 far 0 81 0 - 6.9-18.9 HA GLU 67 - HD3 PRO 340 far 0 100 0 - 9.0-18.0 HA LEU 86 - HD3 PRO 40 far 0 73 0 - 9.3-14.1 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 5 assignments used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-3.4 1501=100, 1556/1.8=80, 1.8/1554=72, ~1557=48...(13) HA ALA 42 - HD3 PRO 40 far 0 99 0 - 6.9-8.3 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 9.0-9.9 HA LEU 68 - HD3 PRO 340 far 0 100 0 - 9.6-22.2 HA GLU 90 - HD3 PRO 40 far 0 60 0 - 9.7-16.3 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 7 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 100 100 99 2.3-3.0 3.7=65, 1.8/1557=63, 1501/1.8=62, ~1506=39...(13) HD2 PRO 58 - HD3 PRO 398 far 0 66 0 - 3.7-14.8 HA LEU 96 - HD3 PRO 398 far 0 97 0 - 6.1-20.5 HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.2-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 7.0-8.4 HA GLU 114 - HD3 PRO 398 far 0 75 0 - 7.1-19.4 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.9-9.9 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 12 assignments used, quality = 0.99: HA3 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.4-3.1 3.7=82, 1.8/1556=79, 1554/1.8=69, ~1501=46...(13) HA ALA 117 - HD3 PRO 398 far 7 71 10 - 2.2-14.9 HA LEU 118 - HD3 PRO 398 far 2 63 3 - 3.2-19.1 HA GLU 76 - HD2 PRO 40 far 0 71 0 - 5.2-18.2 HA2 GLY 57 - HD3 PRO 398 far 0 93 0 - 5.2-15.2 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 6.1-11.4 HA2 GLY 57 - HD3 PRO 98 far 0 93 0 - 8.3-17.5 HA LEU 118 - HD2 PRO 126 far 0 44 0 - 8.7-17.1 HA GLU 53 - HD3 PRO 398 far 0 87 0 - 9.1-21.1 HA GLU 67 - HD2 PRO 340 far 0 99 0 - 9.3-17.9 HA LEU 86 - HD2 PRO 40 far 0 63 0 - 9.7-14.1 HA GLU 53 - HD2 PRO 126 far 0 64 0 - 9.9-20.7 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=59...(11) H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.0-10.2 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.99 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.8-4.8 4.8=100 Violated in 0 structures by 0.00 A. Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 1 out of 10 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.9 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H GLY 121 - HD3 PRO 398 far 9 91 10 - 2.3-18.3 H ARG 124 - HD2 PRO 126 far 7 48 15 - 4.1-7.5 H VAL 104 - HD3 PRO 398 far 2 91 3 - 2.4-24.2 H LEU 73 - HD2 PRO 40 far 0 93 0 - 6.3-9.8 H ARG 124 - HD3 PRO 398 far 0 68 0 - 6.5-22.2 H GLY 121 - HD2 PRO 126 far 0 68 0 - 7.6-14.9 H VAL 104 - HD2 PRO 126 far 0 68 0 - 7.8-15.7 H VAL 104 - HD3 PRO 98 far 0 91 0 - 9.1-10.4 H GLY 121 - HD2 PRO 426 far 0 68 0 - 9.4-26.6 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 5.27 A increased from 4.68 A): 1 out of 5 assignments used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.7-5.1 4.8=100 H GLN 105 - HD3 PRO 398 far 2 94 3 - 5.1-26.1 H GLN 105 - HD3 PRO 98 far 0 94 0 - 9.2-11.1 H GLN 105 - HD2 PRO 126 far 0 72 0 - 9.7-18.3 H GLU 60 - HD3 PRO 398 far 0 95 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 8 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 3.7-4.2 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H GLY 121 - HG3 PRO 398 far 7 66 10 - 1.9-20.3 H LEU 73 - HG3 PRO 40 far 2 83 3 - 4.9-8.4 H VAL 104 - HG3 PRO 398 far 2 66 3 - 2.9-26.3 H ARG 70 - HG3 PRO 340 far 0 97 0 - 8.3-17.0 H ALA 115 - HG3 PRO 398 far 0 41 0 - 9.3-22.4 H VAL 104 - HG3 PRO 98 far 0 66 0 - 9.5-11.6 H LEU 73 - HG3 PRO 340 far 0 83 0 - 9.6-18.3 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 7 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 398 far 0 58 0 - 5.0-25.5 H GLN 101 + HG3 PRO 98 far 0 58 0 - 6.3-7.2 H SER 79 + HG3 PRO 40 far 0 57 0 - 7.1-10.9 H GLY 127 + HG3 PRO 98 far 0 47 0 - 7.2-22.1 H ALA 116 + HG3 PRO 398 far 0 66 0 - 8.4-20.7 H GLY 127 + HG3 PRO 398 far 0 47 0 - 8.9-29.8 H GLN 59 + HG3 PRO 398 far 0 47 0 - 9.3-16.9 Violated in 20 structures by 1.76 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 358 far 0 92 0 - 6.1-14.3 HE22 GLN 64 + HG2 PRO 58 far 0 92 0 - 9.8-13.5 Violated in 20 structures by 5.60 A. Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 9 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.2-2.7 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H LEU 73 - HG2 PRO 40 far 0 68 0 - 5.3-8.8 H GLY 121 - HG2 PRO 58 far 0 99 0 - 6.1-8.4 H GLY 121 - HG2 PRO 358 far 0 99 0 - 6.2-13.8 H VAL 104 - HG2 PRO 358 far 0 99 0 - 6.3-14.8 H ALA 115 - HG2 PRO 58 far 0 83 0 - 7.0-11.3 H VAL 104 - HG2 PRO 58 far 0 99 0 - 7.0-14.2 H ARG 70 - HG2 PRO 340 far 0 100 0 - 8.5-16.9 H ALA 115 - HG2 PRO 358 far 0 83 0 - 8.6-13.3 Violated in 0 structures by 0.00 A. Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.6-2.4 221/2.2=83, 51/2.2=75, 222/2.2=62, 220=44...(9) H LEU 86 - QB PRO 40 far 0 99 0 - 7.0-10.2 HZ PHE 47 - QB PRO 40 far 0 100 0 - 7.3-10.8 Violated in 0 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.1-3.4 3.6=100 H ARG 70 - QB PRO 340 far 0 100 0 - 6.6-13.5 H ARG 70 - QB PRO 40 far 0 100 0 - 7.6-8.7 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 4 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-2.9 3.0=100 HG LEU 86 - HG3 GLU 41 far 0 97 0 - 5.8-12.1 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 7.2-11.1 QE MET 83 - HG3 GLU 41 far 0 78 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 100 100 3.5-3.9 4.0=100 HA LEU 87 - HG3 GLU 41 far 0 60 0 - 7.3-13.2 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 3.6-4.2 4.0=100 HA LEU 87 - HG2 GLU 41 far 0 60 0 - 7.8-13.3 Violated in 0 structures by 0.00 A. Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.28 A increased from 4.03 A): 1 out of 3 assignments used, quality = 0.97: H ARG 46 + HA ALA 43 OK 97 100 100 97 3.4-4.0 664/1584=63, 127/3.6=49, 661/1580=34, 663/5.4=33...(9) H ARG 46 - HA ALA 42 far 14 95 15 - 4.3-6.0 H LEU 87 - HA ALA 43 far 0 76 0 - 9.4-13.0 Violated in 2 structures by 0.01 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 7 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.7-2.8 2.9=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 42 OK 28 83 35 96 3.5-3.6 3.6=73, 698/2.1=59, 1654/5.0=24, 129/5.4=15...(12) HE21 GLN 71 - HA ALA 43 far 0 97 0 - 4.6-8.4 H ALA 42 - HA ALA 43 far 0 100 0 - 5.2-5.5 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 8.8-12.8 HE21 GLN 71 - HA ALA 342 far 0 90 0 - 10.0-23.4 Violated in 0 structures by 0.00 A. Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.87: H LEU 45 + HA ALA 42 OK 75 79 100 94 3.1-4.1 685/1583=54, 680=49, 4.4/1581=49, 130/5.4=24...(8) H LEU 45 + HA ALA 43 OK 51 87 63 94 3.5-4.9 124/3.6=51, 126/1576=48, 680=34, 684/1584=29...(8) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.89: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.3-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 59 66 90 99 3.7-4.6 121/3.6=64, 579/2.9=63, 716/5.0=45, 134=41...(10) Violated in 0 structures by 0.00 A. Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 2 out of 7 assignments used, quality = 0.86: QD ARG 46 + HA ALA 43 OK 81 84 100 96 2.0-4.1 2.2/1584=69, 661/1576=43, 694/3.0=41, 1797/4.5=22...(7) QD ARG 46 + HA ALA 42 OK 25 92 35 79 3.9-5.6 694/3.6=38, 1797/2.1=33, 682/680=21, 7.7/1581=15...(6) HD2 ARG 70 - HA ALA 43 far 0 90 0 - 8.8-13.2 HB2 PHE 50 - HA ALA 43 far 0 75 0 - 9.7-12.7 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.8-11.3 HD2 ARG 70 - HA ALA 343 far 0 90 0 - 9.9-14.2 HD2 ARG 70 - HA ALA 342 far 0 97 0 - 9.9-16.5 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 99 1.9-3.7 1948=98, 3.1/1583=52, 688/680=20, 1951/2.9=19...(6) QD1 LEU 45 - HA ALA 43 far 5 99 5 - 3.2-6.9 QD1 LEU 89 - HA ALA 42 far 0 91 0 - 8.4-16.3 QD1 LEU 89 - HA ALA 43 far 0 97 0 - 9.5-15.2 Violated in 1 structures by 0.01 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 5.36 A increased from 4.29 A): 1 out of 8 assignments used, quality = 0.93: QD2 LEU 68 + HA ALA 43 OK 93 100 95 98 3.4-5.3 1633/2.1=87, 2505/1584=64, 2532/1576=47, 2483/1580=26 QD2 LEU 68 - HA ALA 42 far 0 95 0 - 6.7-9.1 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 8.4-11.4 QD2 LEU 68 - HA ALA 342 far 0 95 0 - 8.8-21.5 QD2 LEU 68 - HA ALA 343 far 0 100 0 - 9.3-19.4 QD2 LEU 87 - HA ALA 343 far 0 60 0 - 9.6-12.1 HG LEU 65 - HA ALA 43 far 0 99 0 - 9.7-13.3 Violated in 6 structures by 0.07 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 1 out of 9 assignments used, quality = 0.69: HB2 LEU 45 + HA ALA 42 OK 69 95 100 73 2.1-3.8 3.1/1948=55, 685/680=26, ~1951=12, 1343/6.8=7 HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.2-6.0 QB ARG 48 - HA ALA 42 far 0 71 0 - 6.5-8.4 QB ARG 48 - HA ALA 43 far 0 78 0 - 6.8-9.0 QB LEU 84 - HA ALA 343 far 0 100 0 - 8.1-15.6 QD LYS 80 - HA ALA 343 far 0 85 0 - 8.2-21.0 HB2 LEU 86 - HA ALA 43 far 0 100 0 - 9.2-15.0 HB2 LEU 86 - HA ALA 42 far 0 95 0 - 10.0-14.0 Violated in 3 structures by 0.02 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 4.02 A increased from 3.57 A): 1 out of 5 assignments used, quality = 0.90: QB ARG 46 + HA ALA 43 OK 90 99 100 91 2.6-4.1 664/1576=52, 2.2/1580=44, 2505/1582=27, ~1653=25...(6) QB ARG 46 - HA ALA 42 far 0 93 0 - 4.7-7.2 HB3 GLU 81 - HA ALA 343 far 0 99 0 - 8.4-24.3 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.1-12.5 HB3 GLU 81 - HA ALA 43 far 0 99 0 - 9.9-21.9 Violated in 2 structures by 0.01 A. Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 1 out of 9 assignments used, quality = 0.51: HG2 GLU 41 + HA ALA 42 OK 51 66 100 78 3.2-4.9 ~701=40, 7.1=32, 734/6.2=26, 26/6.4=21 HB2 PRO 38 - HA ALA 42 far 5 63 8 - 4.1-6.6 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.2-8.6 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 7.3-10.4 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.4-7.8 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 8.2-14.5 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.5-9.4 HG3 GLU 76 - HA ALA 43 far 0 99 0 - 9.6-20.0 HG3 GLU 76 - HA ALA 42 far 0 93 0 - 9.9-22.2 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 = 0.90: QQG VAL 104 + HA ALA 102 OK 90 100 90 100 3.5-5.0 1219/513=67, 1211/2.9=62, 3583/3.6=56, 4.7/1587=54...(18) QD2 LEU 122 - HA ALA 102 far 0 100 0 - 5.0-9.7 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 5.5-8.4 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 5.8-8.3 QD1 ILE 100 - HA ALA 402 far 0 99 0 - 6.8-17.5 QD2 LEU 122 - HA ALA 402 far 0 100 0 - 7.0-21.5 QG2 ILE 100 - HA ALA 102 far 0 65 0 - 7.0-8.0 QQG VAL 104 - HA ALA 402 far 0 100 0 - 7.4-19.2 QG2 ILE 100 - HA ALA 402 far 0 65 0 - 7.4-19.0 QD1 LEU 122 - HA ALA 402 far 0 100 0 - 7.7-22.0 Violated in 2 structures by 0.06 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.68 A increased from 3.46 A): 1 out of 10 assignments used, quality = 0.89: QB GLN 105 + HA ALA 102 OK 89 99 95 94 2.0-4.2 1216/513=49, 2.1/1588=41, 4.0/496=32, 4.7/1586=29...(8) HG3 PRO 98 - HA ALA 402 far 0 95 0 - 6.4-30.2 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 6.6-9.2 HB3 PRO 58 - HA ALA 402 far 0 93 0 - 7.1-18.4 HG2 PRO 109 - HA ALA 402 far 0 89 0 - 8.0-28.4 QB GLU 114 - HA ALA 402 far 0 71 0 - 8.0-23.0 QG PRO 126 - HA ALA 102 far 0 81 0 - 8.4-18.2 HG2 PRO 109 - HA ALA 102 far 0 89 0 - 8.7-12.1 QB GLN 59 - HA ALA 402 far 0 81 0 - 9.3-14.3 HG3 PRO 97 - HA ALA 102 far 0 97 0 - 9.5-10.6 Violated in 2 structures by 0.04 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.90 A increased from 4.13 A): 1 out of 7 assignments used, quality = 0.74: QG GLN 105 + HA ALA 102 OK 74 76 98 100 1.7-4.8 2.1/1587=96, 2.3/496=77, 1215/513=62, 2.3/497=55...(7) HB2 PRO 98 - HA ALA 102 poor 16 78 20 - 4.6-7.2 HG2 GLN 101 - HA ALA 102 far 5 100 5 - 4.8-6.4 HG2 GLU 114 - HA ALA 402 far 0 95 0 - 6.7-27.5 HB2 PRO 58 - HA ALA 402 far 0 90 0 - 7.6-18.2 HB2 PRO 98 - HA ALA 402 far 0 78 0 - 8.4-30.2 HB2 PRO 58 - HA ALA 102 far 0 90 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 109 + HA ALA 402 far 0 73 0 - 5.8-29.4 HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.5-10.3 Violated in 20 structures by 4.89 A. Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + HA ALA 102 OK 99 99 100 100 2.6-4.8 496=99, 2.3/1588=73, 4.0/1587=72, 1223/2.1=62...(8) Violated in 2 structures by 0.01 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 3.2-3.6 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.1-7.0 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 3 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.7-2.8 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.2-5.7 H GLY 106 - HA ALA 402 far 0 92 0 - 8.7-31.5 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.3-4.2 513=98, 1216/1587=73, 1218/2.1=56, 1219/1586=55...(12) Violated in 0 structures by 0.00 A. Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 2 out of 3 assignments used, quality = 0.93: QD2 LEU 62 + QB ALA 61 OK 87 100 88 100 1.6-5.0 4215/4145=78, 4216/4146=72, 4.4/882=64, 4209=58...(22) QD2 LEU 62 + QB ALA 361 OK 48 100 50 96 1.6-5.6 2.1/1596=30, 4214/6.7=29, 4209=29, 888/882=25...(20) HB3 ARG 44 - QB ALA 61 far 0 97 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + QB ALA 61 OK 86 87 100 99 2.1-4.4 4.4/882=64, 2.1/4209=48, 3.9/1603=42, 6.0=42...(17) QD1 LEU 62 + QB ALA 361 OK 58 87 73 92 1.1-4.5 2.1/1595=26, 2274=24, 889/882=24, 2.1/2282=16...(22) Violated in 0 structures by 0.00 A. Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 65 + QB ALA 61 OK 93 96 98 100 1.4-4.9 2.1/1599=83, 3.1/4142=71, 281/277=68, 2.1/1598=59...(17) QD2 LEU 65 - QB ALA 361 poor 19 96 20 - 3.6-8.0 HG2 ARG 44 - QB ALA 61 far 0 87 0 - 9.3-14.2 Violated in 3 structures by 0.02 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 4.78 A increased from 3.82 A): 1 out of 7 assignments used, quality = 0.90: QD1 LEU 65 + QB ALA 61 OK 90 100 90 100 1.4-5.5 2.1/1599=86, 2.1/1597=79, 3.1/4142=75, 284/277=72...(18) QD1 LEU 65 - QB ALA 361 poor 20 100 35 56 4.3-7.8 4289/144=16, 2361/1595=15, 4281/5.9=13, 271/266=9...(7) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 5.4-9.9 QD2 LEU 89 - QB ALA 361 far 0 93 0 - 5.8-9.8 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 7.7-11.5 QD1 LEU 87 - QB ALA 361 far 0 96 0 - 8.2-11.3 QD2 LEU 45 - QB ALA 61 far 0 78 0 - 8.8-12.2 Violated in 4 structures by 0.08 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 7 assignments used, quality = 0.43: HG LEU 65 + QB ALA 61 OK 43 83 53 99 2.0-6.0 3.0/4142=63, 2.1/1597=63, 2.1/1598=49, 283/277=46...(10) QG2 VAL 119 - QB ALA 361 far 5 93 5 - 3.6-8.5 QG2 VAL 119 - QB ALA 61 far 0 93 0 - 4.6-7.3 HG LEU 65 - QB ALA 361 far 0 83 0 - 5.2-9.8 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 7.1-9.4 QD2 LEU 87 - QB ALA 361 far 0 100 0 - 7.6-11.0 QD2 LEU 87 - QB ALA 61 far 0 100 0 - 7.7-10.3 Violated in 16 structures by 0.68 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 6 assignments used, quality = 0.35: QG2 THR 56 + QB ALA 61 OK 35 93 40 95 1.5-5.8 1768=68, 894/2.9=50, 2465/5.6=22, 2233/5.6=21...(9) HG3 GLN 91 - QB ALA 361 far 7 87 8 - 1.9-10.0 HG3 GLN 91 - QB ALA 61 far 7 87 8 - 3.0-7.7 HB3 LEU 62 - QB ALA 361 far 4 89 5 - 3.1-6.9 QG2 THR 56 - QB ALA 361 far 0 93 0 - 4.3-8.9 HB3 LEU 62 - QB ALA 61 far 0 89 0 - 4.5-5.4 Violated in 14 structures by 0.60 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 361 far 4 87 5 - 2.6-8.6 QB ALA 115 + QB ALA 61 far 0 87 0 - 4.2-8.1 QB ALA 55 + QB ALA 61 far 0 97 0 - 6.0-9.9 QB ALA 55 + QB ALA 361 far 0 97 0 - 7.8-12.6 QB ALA 102 + QB ALA 61 far 0 76 0 - 7.8-12.7 Violated in 19 structures by 1.62 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 3 assignments used, quality = 0.56: QB TYR 52 + QB ALA 61 OK 56 68 83 100 1.4-4.1 2.1/1665=98, ~870=45, 262/266=45, 7.5/277=25...(6) QB TYR 52 - QB ALA 361 far 5 68 8 - 4.9-7.3 HA ARG 44 - QB ALA 61 far 0 71 0 - 9.3-13.0 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 19 assignments used, quality = 0.85: HA LEU 62 + QB ALA 61 OK 80 81 100 100 3.5-3.7 3.0/882=84, 4.9=66, 2369/1597=42, ~173=36...(14) HA GLU 113 + QB ALA 361 OK 23 100 35 66 1.7-8.1 1431/1608=59, 3837/1596=13, 3837/5.9=4 HA3 GLY 94 - QB ALA 361 far 14 93 15 - 3.0-12.3 HD3 PRO 58 - QB ALA 61 far 9 95 10 - 4.0-7.1 HD3 PRO 58 - QB ALA 361 far 5 95 5 - 3.9-8.3 HA LEU 62 - QB ALA 361 far 4 81 5 - 3.8-8.1 HA3 GLY 94 - QB ALA 61 far 0 93 0 - 4.9-9.5 HA ARG 66 - QB ALA 61 far 0 100 0 - 5.1-9.6 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 5.2-8.0 HA GLU 113 - QB ALA 61 far 0 100 0 - 5.3-9.7 HD3 PRO 112 - QB ALA 361 far 0 100 0 - 5.5-9.9 HD2 PRO 97 - QB ALA 361 far 0 90 0 - 5.8-11.3 HA GLU 54 - QB ALA 61 far 0 60 0 - 5.9-9.1 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 7.0-10.8 HA ARG 66 - QB ALA 361 far 0 100 0 - 7.3-12.1 HA VAL 104 - QB ALA 361 far 0 100 0 - 8.2-14.8 HA GLU 54 - QB ALA 361 far 0 60 0 - 8.2-12.3 HA VAL 104 - QB ALA 61 far 0 100 0 - 8.5-13.6 HA2 GLY 110 - QB ALA 361 far 0 89 0 - 9.4-15.1 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): 3 out of 12 assignments used, quality = 0.98: HA GLN 59 + QB ALA 61 OK 91 96 95 100 3.8-5.2 5.3/1605=51, 2198/5.6=48, 2215/882=46, 3.6/1671=43...(20) HA GLN 59 + QB ALA 361 OK 66 96 73 95 1.5-4.8 5.7/1607=51, 2215/882=23, 3.6/1671=20, 2.9/1672=19...(21) HA PHE 92 + QB ALA 61 OK 53 71 80 93 1.4-6.1 3240/277=46, 3230/1598=38, 3.0/1166=25, 3229/1597=24...(12) HA PRO 112 - QB ALA 361 far 12 96 13 - 3.0-8.8 HA PHE 92 - QB ALA 361 far 9 71 13 - 3.4-8.9 HA GLN 91 - QB ALA 361 far 7 100 8 - 3.9-12.7 HA GLN 91 - QB ALA 61 far 7 100 8 - 4.5-9.8 HA PRO 112 - QB ALA 61 far 2 96 3 - 5.0-8.8 HB3 SER 111 - QB ALA 361 far 0 68 0 - 7.3-12.7 HA GLN 105 - QB ALA 61 far 0 99 0 - 8.1-14.1 QA GLY 121 - QB ALA 361 far 0 98 0 - 8.3-14.4 HA ARG 46 - QB ALA 61 far 0 95 0 - 8.7-12.7 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 4.02 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.68: HA PRO 58 + QB ALA 61 OK 68 100 88 77 2.2-4.4 872/2.9=40, 42/1665=27, 3.5/1672=17, 6.9/1671=12...(8) HA PRO 58 - QB ALA 361 far 15 100 15 - 3.2-7.8 Violated in 4 structures by 0.19 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 35 72 3.0-6.0 2229/1600=36, 6.3=27, 5.1/1671=21, 8.3/882=13...(6) HG3 GLU 60 - QB ALA 361 far 6 63 10 - 3.9-9.2 HB VAL 88 - QB ALA 61 far 0 100 0 - 4.7-8.4 HB VAL 88 - QB ALA 361 far 0 100 0 - 6.3-8.9 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 7.1-12.4 QB GLN 107 - QB ALA 361 far 0 65 0 - 7.7-14.2 QG GLU 99 - QB ALA 61 far 0 96 0 - 7.9-10.9 QB GLN 107 - QB ALA 61 far 0 65 0 - 8.6-13.1 HB2 LEU 87 - QB ALA 361 far 0 100 0 - 9.2-12.6 Violated in 11 structures by 0.23 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 0 out of 19 assignments used, quality = 0.00: QG GLU 53 - QB ALA 61 far 7 96 8 - 2.9-7.9 HB2 GLU 60 - QB ALA 361 poor 5 92 23 25 2.4-8.3 2250/1671=9, 4.1/4148=6, 5.7/1604=6, 7.0/1672=4 HB3 GLN 64 - QB ALA 61 far 5 100 5 - 3.7-7.6 HB2 GLU 60 - QB ALA 61 far 0 92 0 - 4.0-5.4 QB GLU 114 - QB ALA 361 far 0 65 0 - 5.8-11.3 HB2 LEU 118 - QB ALA 361 far 0 83 0 - 6.1-13.5 HB3 GLN 64 - QB ALA 361 far 0 100 0 - 6.1-12.7 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 6.2-11.0 QB GLU 67 - QB ALA 361 far 0 85 0 - 7.4-12.5 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.5-10.1 QG GLU 53 - QB ALA 361 far 0 96 0 - 7.5-11.2 QG GLU 90 - QB ALA 61 far 0 100 0 - 7.5-12.4 QG GLU 90 - QB ALA 361 far 0 100 0 - 7.7-12.8 HB2 LEU 118 - QB ALA 61 far 0 83 0 - 8.1-12.9 QB GLU 85 - QB ALA 361 far 0 87 0 - 8.4-11.1 QB GLU 114 - QB ALA 61 far 0 65 0 - 8.6-11.9 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.5-12.5 QB GLN 71 - QB ALA 61 far 0 100 0 - 9.9-14.6 HB2 LEU 68 - QB ALA 361 far 0 78 0 - 10.0-14.9 Violated in 8 structures by 0.14 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 GLU 113 - QB ALA 361 poor 11 100 25 45 1.8-9.4 3834/5.9=24, 1431/1603=11, 3835/5.9=10, 3835/1596=9 HG3 PRO 58 - QB ALA 361 far 3 65 5 - 2.3-8.8 HG3 PRO 58 - QB ALA 61 far 0 65 0 - 4.9-7.0 HG3 GLU 113 - QB ALA 61 far 0 100 0 - 5.5-11.1 Violated in 16 structures by 0.65 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QG2 ILE 100 far 0 100 0 - 3.7-6.1 QD1 LEU 96 + QG2 ILE 400 far 0 100 0 - 6.7-12.3 Violated in 20 structures by 2.02 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 119 + QG2 ILE 100 far 2 63 3 - 3.2-5.9 QG1 VAL 119 + QG2 ILE 400 far 0 63 0 - 5.1-11.7 Violated in 20 structures by 1.96 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 2.2-3.2 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 5 100 5 - 3.0-6.9 HB2 LEU 96 - QG2 ILE 100 far 3 65 5 - 3.2-6.6 HB3 LEU 122 - QG2 ILE 400 far 0 100 0 - 4.6-16.4 HB2 LEU 96 - QG2 ILE 400 far 0 65 0 - 6.1-14.8 HG12 ILE 100 - QG2 ILE 400 far 0 99 0 - 6.7-13.2 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.72 A increased from 3.51 A): 1 out of 14 assignments used, quality = 0.89: QB GLU 99 + QG2 ILE 100 OK 89 92 98 99 2.9-3.6 2.1/1613=62, 4.0/1674=42, 2.5/2034=36, ~3457=32...(16) HB3 PRO 97 - QG2 ILE 400 far 2 100 3 - 3.1-14.5 QB GLU 54 - QG2 ILE 100 far 2 95 3 - 3.9-7.4 HB2 GLU 125 - QG2 ILE 100 far 2 63 3 - 2.9-9.2 HB3 PRO 97 - QG2 ILE 100 far 0 100 0 - 4.1-6.2 HG3 GLN 101 - QG2 ILE 100 far 0 78 0 - 4.3-7.6 HB2 GLN 101 - QG2 ILE 100 far 0 68 0 - 4.4-5.9 QB GLU 99 - QG2 ILE 400 far 0 92 0 - 5.1-14.1 QB GLU 54 - QG2 ILE 400 far 0 95 0 - 5.3-10.5 HB2 GLN 101 - QG2 ILE 400 far 0 68 0 - 5.3-15.4 HG3 GLN 101 - QG2 ILE 400 far 0 78 0 - 5.7-17.4 HB3 GLU 60 - QG2 ILE 400 far 0 68 0 - 6.8-12.9 HB2 GLU 125 - QG2 ILE 400 far 0 63 0 - 8.4-18.0 HB3 GLU 60 - QG2 ILE 100 far 0 68 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 1 out of 9 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 1.5-2.7 2.1/1612=78, 3457/2.1=51, 3475/3.2=49, 3477/3.2=47...(13) QG GLU 125 - QG2 ILE 100 far 4 78 5 - 2.1-8.9 QG GLU 99 - QG2 ILE 400 far 0 96 0 - 5.3-12.8 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 5.9-12.7 HG3 GLU 60 - QG2 ILE 400 far 0 63 0 - 6.6-12.6 QG GLU 125 - QG2 ILE 400 far 0 78 0 - 7.1-16.9 QB GLN 107 - QG2 ILE 100 far 0 65 0 - 7.4-9.5 QB GLN 107 - QG2 ILE 400 far 0 65 0 - 8.0-17.0 HG3 GLU 60 - QG2 ILE 100 far 0 63 0 - 9.0-13.9 Violated in 0 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 4.66 A increased from 3.92 A): 1 out of 7 assignments used, quality = 0.90: HD3 PRO 97 + QG2 ILE 100 OK 90 100 90 100 2.5-4.4 2728/3.0=86, 3459/2.1=63, 3478/3.2=57, 2.3/3385=51...(25) QD ARG 103 - QG2 ILE 100 far 12 100 13 - 2.1-6.4 QD ARG 124 - QG2 ILE 100 far 2 87 3 - 4.9-8.5 HD3 PRO 97 - QG2 ILE 400 far 0 100 0 - 6.0-12.4 QD ARG 124 - QG2 ILE 400 far 0 87 0 - 6.8-15.9 QD ARG 103 - QG2 ILE 400 far 0 100 0 - 7.3-16.4 HB2 PHE 50 - QG2 ILE 100 far 0 83 0 - 9.5-14.9 Violated in 0 structures by 0.00 A. Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 0 out of 10 assignments used, quality = 0.00: HD2 PRO 97 + QG2 ILE 100 poor 16 81 20 - 3.6-5.6 HD3 PRO 58 + QG2 ILE 100 far 0 87 0 - 4.6-9.5 HD2 PRO 126 + QG2 ILE 100 far 0 71 0 - 4.8-10.5 HD3 PRO 58 + QG2 ILE 400 far 0 87 0 - 4.9-8.5 HD2 PRO 97 + QG2 ILE 400 far 0 81 0 - 4.9-12.3 HA VAL 104 + QG2 ILE 100 far 0 100 0 - 6.3-8.3 HA3 GLY 94 + QG2 ILE 400 far 0 98 0 - 7.1-17.4 HA VAL 104 + QG2 ILE 400 far 0 100 0 - 8.1-17.3 HA3 GLY 94 + QG2 ILE 100 far 0 98 0 - 8.5-11.2 HD2 PRO 126 + QG2 ILE 400 far 0 71 0 - 9.8-19.3 Violated in 15 structures by 0.35 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.0-2.6 3.2=97, 3.0/1674=39, 3.9/1611=36, 3.6/1677=30...(24) HA ILE 100 - QG2 ILE 400 far 0 97 0 - 7.8-14.7 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 116 far 2 99 3 - 3.7-5.3 QD2 LEU 62 + QB ALA 416 far 0 99 0 - 4.1-6.1 Violated in 20 structures by 0.80 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.84 A increased from 3.07 A): 1 out of 2 assignments used, quality = 0.89: QD1 LEU 62 + QB ALA 116 OK 89 99 90 100 1.7-4.3 4301=90, 3885/2.1=50, 1299/1294=37, 978/2.9=32...(19) QD1 LEU 62 - QB ALA 416 far 15 99 15 - 3.0-5.1 Violated in 4 structures by 0.16 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 2 out of 17 assignments used, quality = 0.56: HB3 PRO 58 + QB ALA 116 OK 41 100 43 96 1.1-5.6 2.3/1621=55, 1.8/2132=35, 2138=24, ~2136=21...(18) QB GLN 59 + QB ALA 116 OK 25 57 53 84 1.3-4.5 3.2/840=22, 2.5/2206=19, 2.5/2205=17, 2.5/2197=16...(13) QB GLN 59 - QB ALA 416 poor 16 57 35 82 1.6-7.5 2.5/2205=19, 5.4/4257=19, 3.9/856=18, 5.4/4262=17...(13) HB2 PRO 112 - QB ALA 116 far 2 87 3 - 3.4-5.4 HB2 GLN 101 - QB ALA 416 far 2 76 3 - 3.5-11.0 HG3 GLN 101 - QB ALA 416 far 2 65 3 - 3.2-13.1 HG3 GLN 101 - QB ALA 116 far 0 65 0 - 3.6-10.7 HB3 PRO 58 - QB ALA 416 far 0 100 0 - 3.8-6.0 HB2 GLN 101 - QB ALA 116 far 0 76 0 - 4.2-11.6 QB GLN 105 - QB ALA 416 far 0 92 0 - 4.9-15.4 HG2 PRO 109 - QB ALA 416 far 0 68 0 - 5.4-14.5 HG3 PRO 97 - QB ALA 416 far 0 83 0 - 5.7-11.0 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.3-8.3 HB2 PRO 112 - QB ALA 416 far 0 87 0 - 6.5-9.8 QB GLN 105 - QB ALA 116 far 0 92 0 - 6.6-11.5 HG3 PRO 98 - QB ALA 416 far 0 78 0 - 6.9-15.1 HG3 PRO 97 - QB ALA 116 far 0 83 0 - 7.4-11.8 Violated in 4 structures by 0.08 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 1 out of 12 assignments used, quality = 0.42: HG2 PRO 58 + QB ALA 116 OK 42 89 53 90 1.6-4.9 2.3/2132=38, 2.3/1620=34, ~2136=23, 836/840=23...(13) HG2 PRO 58 - QB ALA 416 far 11 89 13 - 3.2-6.8 HB VAL 119 - QB ALA 116 far 7 68 10 - 3.1-6.0 HG3 GLU 113 - QB ALA 116 far 4 83 5 - 2.7-6.3 HB VAL 119 - QB ALA 416 far 0 68 0 - 4.1-10.5 HG3 GLU 113 - QB ALA 416 far 0 83 0 - 5.0-11.9 HG3 GLU 114 - QB ALA 116 far 0 68 0 - 5.5-6.7 QG GLU 54 - QB ALA 416 far 0 83 0 - 5.9-12.9 QG GLU 54 - QB ALA 116 far 0 83 0 - 6.1-10.8 HG3 GLU 114 - QB ALA 416 far 0 68 0 - 6.5-13.9 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 7.8-10.0 HB2 LEU 89 - QB ALA 416 far 0 78 0 - 8.6-13.5 Violated in 14 structures by 0.73 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 3 out of 10 assignments used, quality = 0.59: HG2 GLU 60 + QB ALA 416 OK 29 87 38 89 1.4-8.6 1.8/4138=80, 1290/1294=23, 3.0/4137=16, 3.7/1624=8 HG3 GLN 59 + QB ALA 416 OK 26 71 43 85 1.5-8.4 3.5/856=25, 3.5/850=24, 1.8/2206=23, 2205=23...(12) HG3 GLN 59 + QB ALA 116 OK 22 71 35 88 1.2-5.8 2.5/4137=33, 1.8/2206=27, 3.5/850=21, 2205=20...(11) QG GLN 105 - QB ALA 416 far 0 73 0 - 4.5-15.5 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 6.5-9.3 QG GLN 107 - QB ALA 416 far 0 93 0 - 6.6-14.8 QG GLN 105 - QB ALA 116 far 0 73 0 - 6.7-11.4 HB2 PRO 98 - QB ALA 416 far 0 71 0 - 7.4-15.0 QG GLN 107 - QB ALA 116 far 0 93 0 - 7.7-9.3 HB2 PRO 98 - QB ALA 116 far 0 71 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 4.00 A increased from 3.20 A): 2 out of 21 assignments used, quality = 0.94: HA GLU 113 + QB ALA 116 OK 91 92 100 100 2.0-3.9 3842=86, 3.9/3839=42, 975/2.9=39, 575/1294=36...(11) HD3 PRO 58 + QB ALA 416 OK 27 100 28 97 1.5-7.1 3.0/4257=60, 3.0/4262=51, ~4252=36, ~4259=33...(14) HA3 GLY 94 - QB ALA 416 poor 18 71 25 - 1.3-11.6 HD3 PRO 58 - QB ALA 116 far 15 100 15 - 3.0-6.7 HD2 PRO 97 - QB ALA 416 far 2 100 3 - 4.0-9.2 HA GLU 113 - QB ALA 416 far 0 92 0 - 4.7-10.7 HA3 GLY 94 - QB ALA 116 far 0 71 0 - 4.9-11.4 HA GLU 54 - QB ALA 416 far 0 87 0 - 5.0-12.8 HD3 PRO 98 - QB ALA 416 far 0 78 0 - 5.1-13.2 HA VAL 104 - QB ALA 116 far 0 90 0 - 5.8-10.3 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 6.3-10.5 HA VAL 104 - QB ALA 416 far 0 90 0 - 6.3-14.6 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 6.4-8.0 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.2-10.3 HA ARG 66 - QB ALA 116 far 0 95 0 - 7.7-12.8 HD3 PRO 112 - QB ALA 416 far 0 99 0 - 7.8-12.7 HD3 PRO 98 - QB ALA 116 far 0 78 0 - 8.5-14.1 HA ARG 48 - QB ALA 416 far 0 81 0 - 8.5-13.7 HA2 GLY 110 - QB ALA 416 far 0 99 0 - 9.0-17.3 HA2 GLY 110 - QB ALA 116 far 0 99 0 - 9.2-10.8 HA ARG 66 - QB ALA 416 far 0 95 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 2 out of 10 assignments used, quality = 0.96: HA ALA 117 + QB ALA 116 OK 95 96 100 99 3.6-4.0 2075=84, 3.0/1294=75, ~1693=29, ~533=29...(7) HA GLU 60 + QB ALA 416 OK 29 99 33 89 2.7-6.7 3.7/4138=59, 3.7/1622=21, 3.0/4137=18, 868/856=15...(12) HA2 GLY 57 - QB ALA 416 poor 17 81 30 70 1.3-9.2 6.0/4257=26, 6.0/4262=24, 831/840=15, 3.7/1623=11...(8) HA THR 56 - QB ALA 416 far 9 73 13 - 2.8-9.8 HA2 GLY 57 - QB ALA 116 far 0 81 0 - 4.8-8.0 HA GLU 53 - QB ALA 416 far 0 100 0 - 5.4-13.2 HA GLU 60 - QB ALA 116 far 0 99 0 - 5.6-7.9 HA ALA 117 - QB ALA 416 far 0 96 0 - 5.7-11.3 HA THR 56 - QB ALA 116 far 0 73 0 - 6.1-11.6 HA GLU 53 - QB ALA 116 far 0 100 0 - 8.0-11.6 Violated in 3 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 5.49 A increased from 4.62 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.3-5.3 3.8/1621=88, 2.3/2132=75, 116/176=69, 2.3/2138=64...(18) HA PRO 58 + QB ALA 416 OK 45 100 45 100 1.9-7.5 2.3/4257=97, 2.3/4262=93, ~4252=78, ~4259=70...(20) Violated in 0 structures by 0.00 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: QB ARG 66 + QB ALA 343 far 0 100 0 - 5.6-10.5 HB2 LYS 80 + QB ALA 343 far 0 99 0 - 6.3-15.8 HB2 LYS 80 + QB ALA 43 far 0 99 0 - 6.7-16.0 QB ARG 66 + QB ALA 43 far 0 100 0 - 7.2-9.5 HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.2-11.6 QB ALA 61 + QB ALA 43 far 0 65 0 - 9.7-12.9 Violated in 20 structures by 2.55 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 0 out of 5 assignments used, quality = 0.00: QB ARG 46 + QB ALA 43 poor 17 73 23 - 3.7-4.9 HB3 GLU 81 + QB ALA 343 far 0 98 0 - 6.2-18.7 HB3 GLU 81 + QB ALA 43 far 0 98 0 - 6.8-16.6 HB2 LEU 65 + QB ALA 43 far 0 100 0 - 7.5-10.1 HB2 ARG 74 + QB ALA 43 far 0 65 0 - 8.0-9.9 Violated in 19 structures by 0.53 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 4.33 A increased from 3.46 A): 1 out of 13 assignments used, quality = 0.49: QB GLN 71 + QB ALA 43 OK 49 97 93 55 1.7-4.2 6.4/1630=27, 6.4/2633=27, 7.9/125=15 QB GLU 67 - QB ALA 43 far 2 99 3 - 4.4-8.3 QB GLU 67 - QB ALA 343 far 2 99 3 - 4.4-12.2 QG GLU 90 - QB ALA 43 far 0 97 0 - 6.0-10.2 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.3-7.4 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.4-11.9 HG3 MET 83 - QB ALA 43 far 0 83 0 - 7.8-11.5 HG3 PRO 40 - QB ALA 343 far 0 85 0 - 8.5-18.7 QB GLN 71 - QB ALA 343 far 0 97 0 - 8.7-13.8 QB GLU 85 - QB ALA 343 far 0 99 0 - 8.9-14.4 QB GLU 85 - QB ALA 43 far 0 99 0 - 9.2-12.0 HB3 GLN 64 - QB ALA 343 far 0 97 0 - 9.3-16.8 QG GLU 90 - QB ALA 343 far 0 97 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.98 A increased from 3.54 A): 2 out of 7 assignments used, quality = 0.99: HA ARG 44 + QB ALA 43 OK 92 93 100 98 3.7-4.0 3.0/716=71, 4.8=56, 3.0/1825=28, ~123=28...(10) HB3 TRP 72 + QB ALA 43 OK 85 90 95 99 2.6-3.8 2633=79, 1.8/1630=72, 3.9/1651=51, 4.2/125=35...(12) QB PRO 40 - QB ALA 43 poor 19 97 20 - 3.9-5.0 QB PRO 40 - QB ALA 343 far 0 97 0 - 7.9-15.6 HD3 ARG 78 - QB ALA 43 far 0 71 0 - 8.5-14.9 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.5-13.2 HB3 TRP 72 - QB ALA 343 far 0 90 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.64: HB2 TRP 72 + QB ALA 43 OK 64 65 100 98 2.2-3.0 1.8/2633=75, 3.9/1651=54, 2635=43, 4.2/125=37...(7) HB2 PHE 47 - QB ALA 43 far 8 81 10 - 4.0-7.7 Violated in 0 structures by 0.00 A. Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 4.27 A increased from 3.42 A): 1 out of 1 assignment used, quality = 0.81: HA PRO 40 + QB ALA 43 OK 81 96 100 85 3.3-4.2 740/2.9=62, 51/1651=48, ~695=13, 10/2633=9 Violated in 1 structures by 0.00 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 0 out of 1 assignment used, quality = 0.00: HA TRP 72 + QB ALA 43 far 5 93 5 - 3.1-4.9 Violated in 19 structures by 0.91 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 4.89 A increased from 3.91 A): 1 out of 5 assignments used, quality = 0.85: QD2 LEU 68 + QB ALA 43 OK 85 100 100 85 2.7-4.7 1582/2.1=66, 2532/1653=38, 2505/9.0=16, 2508/3235=12 HG LEU 65 - QB ALA 43 far 0 99 0 - 7.5-10.9 QD2 LEU 68 - QB ALA 343 far 0 100 0 - 7.6-15.0 Violated in 2 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.70 A increased from 3.11 A): 1 out of 5 assignments used, quality = 0.95: QD1 LEU 73 + QE MET 83 OK 95 100 95 100 2.4-3.9 2.1/4122=90, 2.1/2937=68, 2997/1636=62, 3.1/4123=57...(24) ?HB3 LEU 73 - QE MET 83 poor 17 39 43 - 3.0-4.4 QD1 LEU 73 - QE MET 383 far 5 100 5 - 3.9-6.2 HB3 ARG 44 - QE MET 83 far 0 92 0 - 9.5-11.3 Violated in 3 structures by 0.02 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 - QE MET 83 poor 19 100 23 84 1.9-4.1 3002/3.3=22, 2997/1635=21, 3004/2977=18, 3067/2937=18...(15) QD1 LEU 84 - QE MET 383 far 0 100 0 - 3.6-7.6 QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.2-6.6 QD1 LEU 87 - QE MET 383 far 0 100 0 - 5.9-8.7 Violated in 20 structures by 0.48 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.1-3.4 3.3=100 HG2 MET 83 - QE MET 383 far 0 100 0 - 5.9-12.3 HB2 CYS 69 - QE MET 83 far 0 100 0 - 6.9-8.6 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.6-9.5 HB2 CYS 69 - QE MET 383 far 0 100 0 - 8.2-10.3 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 3 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 poor 20 99 20 - 1.7-6.0 HB VAL 77 + QE MET 383 far 0 99 0 - 6.4-9.7 HG3 GLU 41 + QE MET 83 far 0 97 0 - 9.1-12.5 Violated in 20 structures by 1.98 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 - 1.9-4.6 HA LEU 84 + QE MET 83 far 0 87 0 - 4.6-5.8 HA LYS 80 + QE MET 383 far 0 98 0 - 5.0-11.0 HA LEU 84 + QE MET 383 far 0 87 0 - 6.4-9.6 HA ARG 66 + QE MET 83 far 0 85 0 - 9.1-11.0 HA ARG 66 + QE MET 383 far 0 85 0 - 9.5-12.2 Violated in 18 structures by 0.62 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.45 A increased from 3.56 A): 1 out of 2 assignments used, quality = 0.97: HA MET 83 + QE MET 83 OK 97 100 98 100 3.9-4.5 3.0/2977=77, 2971/3.3=73, 2973/2937=61, 5.2=61...(10) HA MET 83 - QE MET 383 far 0 100 0 - 6.8-12.5 Violated in 1 structures by 0.00 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 4.47 A increased from 3.98 A): 3 out of 9 assignments used, quality = 0.92: QD ARG 74 + QE MET 83 OK 60 97 70 89 1.3-5.1 6.6/2648=26, 7.0/1643=25, 5.1/996=23, 1066/1648=23...(11) HD3 PRO 75 + QE MET 83 OK 58 63 95 97 2.9-4.5 3.6/1643=62, 2680/1636=49, 6.9/1635=26, 6.9/2937=26...(11) HA LEU 73 + QE MET 83 OK 52 60 88 100 1.8-3.4 2.9/4123=80, 4.3/4122=70, 4.1/1635=61, 4.1/2937=60...(14) HD3 PRO 75 - QE MET 383 poor 16 63 25 - 3.4-7.8 HD2 ARG 70 - QE MET 383 poor 11 78 38 38 2.9-9.5 2606/996=11, 1066/6.2=9, 1922/1921=6, 2570/7.8=5...(8) QD ARG 74 - QE MET 383 far 2 97 3 - 4.2-9.5 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.9-8.4 HA LEU 73 - QE MET 383 far 0 60 0 - 7.1-10.2 HD2 ARG 44 - QE MET 83 far 0 76 0 - 7.6-10.4 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.89 A increased from 3.91 A): 1 out of 4 assignments used, quality = 0.89: HD2 ARG 78 + QE MET 83 OK 89 92 98 100 2.0-5.0 3.5/1645=90, 2835/1647=47, 3.5/277=37, 2839/1034=31...(14) HD2 ARG 78 - QE MET 383 far 0 92 0 - 7.6-13.4 HD3 ARG 66 - QE MET 383 far 0 97 0 - 8.2-12.8 HD3 ARG 66 - QE MET 83 far 0 97 0 - 9.5-13.7 Violated in 2 structures by 0.04 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 4.08 A increased from 3.63 A): 1 out of 2 assignments used, quality = 0.86: HA PRO 75 + QE MET 83 OK 86 99 90 96 1.7-4.0 3007/1636=58, 2714/1647=51, 2676/1645=36, 6.4/1018=16...(12) HA PRO 75 - QE MET 383 far 2 99 3 - 4.3-10.2 Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 2 out of 7 assignments used, quality = 0.98: HB2 SER 79 + QE MET 83 OK 86 100 95 91 2.5-4.7 3.7/1034=45, 4.5/1650=39, 7.1/1647=23, 344/1649=23...(10) HA SER 79 + QE MET 83 OK 82 100 85 97 3.4-4.8 3.0/1034=52, 3.6/1650=46, 5.8/1645=40, 5.7/1647=39...(11) HA VAL 77 - QE MET 83 poor 17 76 23 - 3.7-5.8 HA SER 79 - QE MET 383 far 0 100 0 - 7.2-13.2 HA VAL 77 - QE MET 383 far 0 76 0 - 7.2-10.3 HB2 SER 79 - QE MET 383 far 0 100 0 - 8.1-14.5 HA GLU 41 - QE MET 83 far 0 87 0 - 8.1-10.2 Violated in 1 structures by 0.00 A. Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 1 out of 6 assignments used, quality = 0.87: HB3 ARG 78 + QE MET 83 OK 87 100 100 88 1.5-2.6 1026/1647=25, 1.8/277=18, 3.5/1642=18, 2822=18...(15) ?HB3 LEU 73 - QE MET 83 far 3 58 5 - 3.0-4.4 HG3 ARG 70 - QE MET 383 far 0 100 0 - 3.6-7.2 HG3 ARG 70 - QE MET 83 far 0 100 0 - 4.5-8.2 HB3 ARG 78 - QE MET 383 far 0 100 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 0 out of 8 assignments used, quality = 0.00: H GLN 82 + QE MET 83 far 5 92 5 - 4.6-6.8 H GLU 85 + QE MET 83 far 0 99 0 - 5.6-7.3 HE21 GLN 71 + QE MET 383 far 0 100 0 - 7.5-12.8 H GLN 82 + QE MET 383 far 0 92 0 - 8.4-14.0 H GLU 85 + QE MET 383 far 0 99 0 - 8.4-12.3 H ALA 43 + QE MET 83 far 0 99 0 - 9.1-11.4 H ALA 42 + QE MET 83 far 0 97 0 - 9.2-11.8 HE21 GLN 71 + QE MET 83 far 0 100 0 - 9.8-11.6 Violated in 20 structures by 0.58 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 1 out of 4 assignments used, quality = 0.85: H ARG 78 + QE MET 83 OK 85 87 100 98 1.6-3.4 1026/1645=51, 1025=39, 2714/1643=35, 4.4/2775=33...(14) H LEU 84 - QE MET 83 far 17 100 18 - 3.5-5.3 H ARG 78 - QE MET 383 far 0 87 0 - 6.0-10.4 H LEU 84 - QE MET 383 far 0 100 0 - 7.3-10.9 Violated in 1 structures by 0.01 A. Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 4.74 A increased from 3.79 A): 1 out of 2 assignments used, quality = 0.91: H MET 83 + QE MET 83 OK 91 93 98 100 3.7-4.9 1068/3.3=77, 1074/1636=74, 3.8/2977=72, 3.0/1640=71...(15) H MET 83 - QE MET 383 far 0 93 0 - 8.0-12.7 Violated in 3 structures by 0.04 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.75: H GLU 81 + QE MET 83 OK 75 100 75 100 4.6-6.4 1046/1636=76, 336/1648=62, 4.6/1650=59, 337/6.2=41...(11) H GLU 81 - QE MET 383 far 0 100 0 - 7.0-13.4 Violated in 6 structures by 0.13 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 2 assignments used, quality = 0.76: H LYS 80 + QE MET 83 OK 76 81 98 97 3.2-5.2 4.6/1649=47, 4.6/1034=46, 3.6/1644=35, 7.5/1645=31...(11) H LYS 80 - QE MET 383 far 0 81 0 - 6.3-13.2 Violated in 1 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 1 out of 4 assignments used, quality = 0.21: HD1 TRP 72 + QB ALA 43 OK 21 98 23 94 3.3-4.9 3.9/1630=42, 3.9/2633=41, 51/1631=33, 2.6/258=32...(10) HZ PHE 47 - QB ALA 43 far 0 99 0 - 5.7-8.1 HD1 TRP 72 - QB ALA 343 far 0 98 0 - 7.8-16.7 H LEU 86 - QB ALA 43 far 0 100 0 - 8.3-11.1 Violated in 20 structures by 0.71 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: H TRP 72 + QB ALA 43 far 2 98 3 - 3.7-5.4 QE PHE 47 + QB ALA 43 far 0 93 0 - 5.2-6.5 HZ2 TRP 72 + QB ALA 43 far 0 97 0 - 5.4-7.7 HZ2 TRP 72 + QB ALA 343 far 0 97 0 - 7.1-13.9 QE PHE 47 + QB ALA 343 far 0 93 0 - 8.9-13.7 Violated in 20 structures by 0.73 A. Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 5.05 A increased from 4.49 A): 1 out of 2 assignments used, quality = 0.65: H ARG 46 + QB ALA 43 OK 65 65 100 99 4.3-5.1 ~1584=50, 1576/2.1=47, 127/3.6=44, 2532/1633=41...(17) H LEU 87 - QB ALA 43 far 0 100 0 - 6.4-9.5 Violated in 2 structures by 0.00 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.0-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 5 100 5 - 2.8-5.8 H ALA 42 - QB ALA 43 far 0 97 0 - 4.2-4.6 HE21 GLN 71 - QB ALA 343 far 0 100 0 - 7.3-15.8 H GLU 85 - QB ALA 343 far 0 99 0 - 8.8-14.7 H GLN 82 - QB ALA 343 far 0 92 0 - 8.9-18.0 H GLN 82 - QB ALA 43 far 0 92 0 - 9.7-15.0 H GLU 85 - QB ALA 43 far 0 99 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.3-3.1 716=100, 121/2.9=54, 3.0/1629=24, 647/1651=24...(17) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 4 out of 12 assignments used, quality = 0.94: HZ PHE 92 + QB ALA 116 OK 72 76 98 98 1.4-3.7 176=57, 2.2/162=54, 117/2.1=53, 168/2132=23...(11) HE22 GLN 59 + QB ALA 416 OK 47 100 50 93 1.6-7.0 856=47, 1.7/850=37, 3.5/2205=19, 4254/4257=18...(16) QD PHE 92 + QB ALA 116 OK 40 100 43 94 2.6-5.1 2.2/162=54, 3.8/176=38, 1687/4.6=33, 965/2.9=23...(11) HE22 GLN 59 + QB ALA 116 OK 37 100 40 93 1.7-6.5 856=36, 1.7/850=33, 3.9/4137=22, 3.5/2206=19...(18) QD PHE 92 - QB ALA 416 far 12 100 13 - 2.3-7.7 H LEU 96 - QB ALA 416 far 12 83 15 - 1.4-9.2 HZ PHE 92 - QB ALA 416 far 6 76 8 - 1.6-8.8 H LEU 96 - QB ALA 116 far 0 83 0 - 4.4-8.9 H PHE 50 - QB ALA 416 far 0 83 0 - 6.5-13.6 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 7.4-11.2 HE22 GLN 107 - QB ALA 416 far 0 92 0 - 8.3-16.7 H PHE 50 - QB ALA 116 far 0 83 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 1.3-3.4 2.2/176=73, 162=71, ~117=54, 3893/2.1=44...(23) QD PHE 50 - QB ALA 416 far 10 100 10 - 3.2-9.8 QE PHE 92 - QB ALA 416 far 10 78 13 - 2.1-7.3 HD2 HIS 51 - QB ALA 416 far 2 97 3 - 3.8-13.5 QD PHE 50 - QB ALA 116 far 0 100 0 - 6.3-9.2 HD2 HIS 51 - QB ALA 116 far 0 97 0 - 7.3-11.5 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 3 out of 12 assignments used, quality = 0.84: HE21 GLN 59 + QB ALA 116 OK 55 99 58 97 1.5-7.1 850=46, 1.7/856=36, 165/840=29, 3.9/4137=29...(16) HE21 GLN 59 + QB ALA 416 OK 50 99 53 97 1.9-7.0 850=51, 1.7/856=48, 3.5/2205=25, 3.5/2206=22...(16) H GLY 57 + QB ALA 416 OK 28 97 38 77 1.2-9.2 824/4138=37, 399/856=23, 7.1/4257=20, 7.1/4262=19...(8) HE21 GLN 101 - QB ALA 416 poor 9 100 25 36 1.5-13.5 ~482=30, 481/2.9=8 HE21 GLN 64 - QB ALA 416 far 9 68 13 - 2.3-10.9 H ALA 95 - QB ALA 116 far 5 96 5 - 3.6-8.8 H ALA 95 - QB ALA 416 lone 0 96 23 2 1.7-9.7 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 4.5-10.8 H GLY 57 - QB ALA 116 far 0 97 0 - 6.1-9.3 H LEU 122 - QB ALA 116 far 0 85 0 - 7.3-8.5 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 7.7-11.2 H LEU 122 - QB ALA 416 far 0 85 0 - 8.2-14.3 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 = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 99 1.9-3.3 1294=94, 533/2.9=48, 3.0/2075=33, 1695/4.5=31...(11) H GLY 94 - QB ALA 416 poor 20 100 20 - 1.8-11.6 H ALA 61 - QB ALA 416 poor 16 90 33 55 2.4-7.4 5.0/4138=23, 177/1661=9, 4.1/4137=9, 5.0/1622=8...(11) H GLY 94 - QB ALA 116 far 0 100 0 - 3.6-10.3 H ALA 61 - QB ALA 116 far 0 90 0 - 4.1-6.3 H ALA 117 - QB ALA 416 far 0 95 0 - 4.6-10.8 H GLU 90 - QB ALA 416 far 0 68 0 - 7.5-14.1 H GLU 90 - QB ALA 116 far 0 68 0 - 8.0-11.0 Violated in 3 structures by 0.02 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 + QB ALA 116 far 7 100 8 - 4.1-5.3 H VAL 119 + QB ALA 416 far 0 100 0 - 4.2-11.6 H GLN 91 + QB ALA 416 far 0 96 0 - 6.7-13.1 H GLN 91 + QB ALA 116 far 0 96 0 - 6.8-10.7 Violated in 20 structures by 0.99 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 2 out of 6 assignments used, quality = 0.47: H LEU 62 + QB ALA 116 OK 30 100 33 94 3.4-6.4 4.4/1619=63, 161/4135=54, 187/162=31, 880/2205=26...(7) H LEU 62 + QB ALA 416 OK 23 100 28 84 3.0-7.2 161/840=32, 880/2205=24, 889/4301=22, 8.3/4138=20...(12) H LEU 93 - QB ALA 116 far 13 85 15 - 2.6-8.3 H LEU 93 - QB ALA 416 lone 1 85 28 4 2.4-11.7 2304/4301=3 H GLN 64 - QB ALA 416 far 0 93 0 - 5.6-10.8 H GLN 64 - QB ALA 116 far 0 93 0 - 5.9-10.7 Violated in 16 structures by 0.45 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 8 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.3 2.9=92, 533/1294=39, 982/4.6=21, 565/1285=20...(13) H GLN 59 + QB ALA 116 OK 34 92 45 83 1.3-5.0 836/1621=26, 840=19, 837/4137=17, 3.9/2132=17...(15) H GLN 59 - QB ALA 416 far 16 92 18 - 1.6-6.3 H ALA 116 - QB ALA 416 far 0 100 0 - 3.2-9.9 H GLN 101 - QB ALA 416 far 0 99 0 - 5.5-12.1 H GLN 101 - QB ALA 116 far 0 99 0 - 6.0-11.7 H LEU 89 - QB ALA 116 far 0 100 0 - 7.8-9.5 H LEU 89 - QB ALA 416 far 0 100 0 - 8.6-12.6 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 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.1-5.6 1271=97, 2.9/3842=88, 544/2.9=71, 1267/3839=69...(13) H GLU 113 - QB ALA 416 far 0 100 0 - 6.7-11.0 H GLY 110 - QB ALA 416 far 0 96 0 - 6.7-15.8 H GLY 110 - QB ALA 116 far 0 96 0 - 7.2-9.4 H VAL 88 - QB ALA 116 far 0 60 0 - 9.2-11.6 Violated in 1 structures by 0.01 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QB ALA 61 far 0 76 0 - 4.4-6.1 QE TYR 52 + QB ALA 361 far 0 76 0 - 5.8-8.7 Violated in 20 structures by 1.83 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 0 out of 2 assignments used, quality = 0.00: QD TYR 52 - QB ALA 61 poor 14 81 25 71 2.5-4.6 2.1/1602=32, 870/2.9=29, 42/1605=15, 248/1600=15...(7) QD TYR 52 - QB ALA 361 far 0 81 0 - 4.7-7.9 Violated in 16 structures by 0.44 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.78 A increased from 3.55 A): 2 out of 6 assignments used, quality = 0.84: QD PHE 50 + QB ALA 61 OK 76 78 98 100 1.8-4.0 2.2/266=76, 277=75, ~71=42, ~2258=38...(15) QE PHE 92 + QB ALA 61 OK 34 100 45 76 2.0-5.5 166/4209=24, 187/882=22, 110/1605=17, 2.2/144=14...(14) QE PHE 92 - QB ALA 361 poor 20 100 20 - 1.8-6.5 HD2 HIS 51 - QB ALA 61 far 5 98 5 - 3.9-8.8 QD PHE 50 - QB ALA 361 far 0 78 0 - 5.0-9.8 HD2 HIS 51 - QB ALA 361 far 0 98 0 - 7.8-12.4 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 = 0.53: QE PHE 50 + QB ALA 61 OK 53 68 80 98 1.4-3.2 266=65, 2.2/277=58, 2258/2.1=45, 4131/5.0=24...(13) QE PHE 50 - QB ALA 361 far 3 68 5 - 3.5-8.8 Violated in 9 structures by 0.22 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 61 far 0 100 0 - 4.2-8.6 QE PHE 47 + QB ALA 361 far 0 100 0 - 6.1-11.2 H GLU 67 + QB ALA 61 far 0 93 0 - 6.8-9.5 H GLU 67 + QB ALA 361 far 0 93 0 - 7.4-12.5 H ILE 100 + QB ALA 61 far 0 96 0 - 7.7-11.8 H ARG 103 + QB ALA 61 far 0 89 0 - 9.1-13.8 HZ2 TRP 72 + QB ALA 61 far 0 98 0 - 9.5-15.2 HH2 TRP 72 + QB ALA 61 far 0 73 0 - 9.8-14.1 Violated in 20 structures by 2.93 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 7 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 7 89 8 - 2.6-6.7 H GLU 114 - QB ALA 361 far 0 76 0 - 4.6-10.2 H LEU 118 - QB ALA 361 far 0 65 0 - 4.8-12.2 H LEU 118 - QB ALA 61 far 0 65 0 - 7.5-11.9 H GLU 114 - QB ALA 61 far 0 76 0 - 7.8-11.5 H ARG 123 - QB ALA 361 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 6 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 1.6-2.6 882=99, 173/2.9=52, 3.0/1603=27, 885/5.6=19...(23) H LEU 62 - QB ALA 361 far 17 100 18 - 2.8-6.6 H GLN 64 - QB ALA 361 far 0 100 0 - 3.6-9.9 H LEU 93 - QB ALA 61 far 0 98 0 - 3.9-8.6 H GLN 64 - QB ALA 61 far 0 100 0 - 4.0-5.6 H LEU 93 - QB ALA 361 far 0 98 0 - 5.0-10.0 Violated in 1 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.80 A increased from 4.04 A): 2 out of 5 assignments used, quality = 0.97: H GLU 60 + QB ALA 61 OK 95 95 100 100 3.6-4.7 172/2.9=88, 175/882=76, 2256/2.1=60, 5.8=58...(14) H GLU 60 + QB ALA 361 OK 44 95 53 88 2.4-6.0 2250/1607=70, 171/882=19, 3.6/1604=18, 4.7/1672=13...(10) H CYS 69 - QB ALA 61 far 0 100 0 - 7.5-11.4 H GLN 105 - QB ALA 61 far 0 93 0 - 8.3-13.9 H GLN 105 - QB ALA 361 far 0 93 0 - 9.9-15.0 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 5.40 A increased from 4.32 A): 3 out of 6 assignments used, quality = 0.92: H GLN 59 + QB ALA 61 OK 76 83 93 100 3.4-5.6 3.5/1605=84, 162/2.9=47, 4.7/1671=41, 837/7.0=36...(15) H GLN 59 + QB ALA 361 OK 50 83 63 96 1.6-6.3 161/882=63, 7.0/1607=42, 4308/5.9=27, 2.9/1604=24...(13) H GLU 53 + QB ALA 61 OK 30 78 40 96 2.9-7.5 4.8/1665=75, 4.0/1602=67, 797/266=49 H GLN 101 - QB ALA 61 far 0 65 0 - 6.7-11.1 H GLU 53 - QB ALA 361 far 0 78 0 - 7.4-10.7 H GLN 101 - QB ALA 361 far 0 65 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 0 out of 8 assignments used, quality = 0.00: H LEU 96 + QG2 ILE 400 far 0 98 0 - 5.9-14.7 H LEU 96 + QG2 ILE 100 far 0 98 0 - 6.1-8.1 HE22 GLN 59 + QG2 ILE 400 far 0 96 0 - 6.2-9.3 HE22 GLN 107 + QG2 ILE 100 far 0 68 0 - 6.5-9.0 HE22 GLN 59 + QG2 ILE 100 far 0 96 0 - 6.5-11.9 HE22 GLN 107 + QG2 ILE 400 far 0 68 0 - 8.0-19.2 QD PHE 92 + QG2 ILE 100 far 0 99 0 - 8.1-9.7 QD PHE 92 + QG2 ILE 400 far 0 99 0 - 10.0-13.8 Violated in 20 structures by 1.49 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 1.7-3.0 4.0=88, 3.0/422=72, 3495/2.1=66, 233/3.2=58...(19) H ARG 103 - QG2 ILE 100 far 0 89 0 - 4.3-5.7 H ILE 100 - QG2 ILE 400 far 0 96 0 - 6.5-14.5 H ARG 103 - QG2 ILE 400 far 0 89 0 - 8.7-17.3 Violated in 0 structures by 0.00 A. Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 1 out of 10 assignments used, quality = 0.42: H LEU 122 + QG2 ILE 100 OK 42 99 53 81 3.8-6.9 5.5/4039=53, 7.1/1676=16, 592/1676=15, 593/1302=15...(8) H GLY 57 - QG2 ILE 400 far 6 78 8 - 3.6-10.4 H LEU 122 - QG2 ILE 400 far 2 99 3 - 1.5-14.7 HE21 GLN 59 - QG2 ILE 400 far 2 83 3 - 4.8-9.0 H GLY 57 - QG2 ILE 100 far 0 78 0 - 5.5-10.8 HE21 GLN 101 - QG2 ILE 400 far 0 89 0 - 5.8-16.4 HE21 GLN 101 - QG2 ILE 100 far 0 89 0 - 5.9-8.1 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 5.9-12.7 H ALA 95 - QG2 ILE 400 far 0 73 0 - 7.7-16.0 H ALA 95 - QG2 ILE 100 far 0 73 0 - 8.5-10.6 Violated in 18 structures by 0.86 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 5.50 A increased from 4.41 A): 2 out of 8 assignments used, quality = 0.69: H ARG 124 + QG2 ILE 100 OK 57 63 95 96 2.9-5.9 4.0/4039=83, 7.1/1675=37, 3.6/4021=23, 5.3/3554=21...(7) H GLY 121 + QG2 ILE 100 OK 28 99 33 87 4.6-8.3 592/1675=75, 8.3/4039=28, 621/3946=10, 1322=8...(6) H VAL 104 - QG2 ILE 100 poor 16 99 25 63 4.4-6.5 738/6.1=52, 727/7.4=14, 4.8/3554=9 H GLY 121 - QG2 ILE 400 far 2 99 3 - 1.7-14.0 H ARG 124 - QG2 ILE 400 far 2 63 3 - 5.7-14.9 H ALA 115 - QG2 ILE 400 far 0 65 0 - 9.3-16.4 H VAL 104 - QG2 ILE 400 far 0 99 0 - 9.3-16.7 H ALA 115 - QG2 ILE 100 far 0 65 0 - 9.8-12.8 Violated in 1 structures by 0.01 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 4.15 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 3.1-4.1 1136/2.1=85, 4.4=85, 3.6/422=69, 231/1674=65...(20) H GLN 101 - QG2 ILE 400 far 0 95 0 - 6.1-15.0 H GLY 127 - QG2 ILE 100 far 0 83 0 - 6.4-12.6 H GLN 59 - QG2 ILE 400 far 0 83 0 - 7.3-10.7 H GLN 59 - QG2 ILE 100 far 0 83 0 - 7.3-10.8 H ALA 116 - QG2 ILE 100 far 0 100 0 - 8.1-11.2 H ALA 116 - QG2 ILE 400 far 0 100 0 - 8.3-14.4 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 115 far 10 100 10 - 4.5-6.6 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 5.3-8.0 HB3 ARG 44 + QB ALA 115 far 0 97 0 - 9.7-15.4 Violated in 20 structures by 0.95 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 4.70 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.72: QD1 LEU 96 + QB ALA 115 OK 72 81 93 97 1.8-5.4 165/1688=62, 3320=49, 182/178=46, 148/1687=44...(9) QD1 LEU 96 - QB ALA 415 far 2 81 3 - 1.6-12.2 Violated in 2 structures by 0.04 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 89 + QB ALA 115 far 2 65 3 - 3.0-5.1 QD1 LEU 65 + QB ALA 115 far 0 97 0 - 4.5-8.1 QD2 LEU 89 + QB ALA 415 far 0 65 0 - 6.0-14.0 QD1 LEU 65 + QB ALA 415 far 0 97 0 - 6.7-9.2 QD1 LEU 87 + QB ALA 115 far 0 71 0 - 8.1-11.6 Violated in 20 structures by 1.39 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.36 A increased from 3.16 A): 1 out of 17 assignments used, quality = 0.36: QQG VAL 104 + QB ALA 115 OK 36 78 95 48 1.7-4.4 3580/1688=20, 3591/1679=18, 1.9/1684=8, 3579/1687=8...(6) QD2 LEU 118 - QB ALA 115 poor 20 81 25 99 1.9-5.0 3937/2.1=44, ~3942=36, ~3888=31, 2.1/1683=24...(24) HB3 LEU 96 - QB ALA 415 far 2 68 3 - 2.8-13.5 QQG VAL 104 - QB ALA 415 far 0 78 0 - 3.7-12.4 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 4.2-7.6 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 4.5-7.9 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.7-8.6 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.0-7.1 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 5.3-14.7 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 5.7-11.4 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.0-9.6 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 6.4-13.6 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 6.7-16.0 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 7.2-9.0 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.9-10.0 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.9-11.8 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.0-16.7 Violated in 1 structures by 0.08 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 12 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.6-3.0 1.8/1685=69, 2.3/3686=56, 3887/2.1=50, 2.3/1684=39...(18) HB2 LEU 62 - QB ALA 115 far 0 100 0 - 4.3-8.4 HG LEU 89 - QB ALA 115 far 0 89 0 - 5.0-7.8 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 5.8-17.6 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.1-9.7 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.5-8.9 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.5-10.4 HG LEU 89 - QB ALA 415 far 0 89 0 - 7.7-17.1 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 9.0-20.4 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.1-12.5 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.6-12.5 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 9.8-23.4 Violated in 0 structures by 0.00 A. Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.70 A increased from 3.49 A): 2 out of 16 assignments used, quality = 0.86: HB3 PRO 109 + QB ALA 115 OK 71 73 98 100 1.9-3.8 2.3/1682=67, 2.3/1685=64, 3686=57, 1283/2.9=55...(14) HG LEU 118 + QB ALA 115 OK 53 73 73 99 2.2-4.5 3888/2.1=63, ~3942=44, ~3937=39, ~4118=30...(14) HB2 LEU 93 - QB ALA 115 far 14 83 18 - 3.0-6.9 HB3 GLU 113 - QB ALA 415 far 12 99 13 - 1.7-14.7 HB3 PRO 112 - QB ALA 115 far 10 100 10 - 3.8-5.8 HB2 LEU 93 - QB ALA 415 far 8 83 10 - 3.3-16.9 QB ALA 61 - QB ALA 415 far 4 89 5 - 2.6-8.6 QB ALA 61 - QB ALA 115 far 0 89 0 - 4.2-8.1 HG LEU 118 - QB ALA 415 far 0 73 0 - 5.7-16.0 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.9-6.9 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.2-9.6 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 7.0-17.5 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 7.0-13.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.2-10.2 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 7.5-20.1 HG LEU 122 - QB ALA 415 far 0 73 0 - 9.3-18.3 Violated in 0 structures by 0.00 A. Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.94 A increased from 3.50 A): 3 out of 19 assignments used, quality = 0.97: HB2 PRO 109 + QB ALA 115 OK 95 100 95 100 2.2-4.3 2.3/1682=74, 1.8/3686=73, 2.3/1685=71, 3704/2.9=52...(17) HG LEU 93 + QB ALA 115 OK 22 100 33 68 1.5-6.0 3284/1687=34, 2.1/3253=24, ~3293=16, 2.1/3252=11...(6) HB VAL 104 + QB ALA 115 OK 22 60 58 62 2.2-5.3 1.9/1681=55, 3589/1679=16 HB2 GLU 113 - QB ALA 415 far 4 78 5 - 3.1-14.4 HG LEU 93 - QB ALA 415 far 2 100 3 - 3.2-18.5 HB3 GLU 60 - QB ALA 415 lone 1 97 25 3 2.1-11.5 1.8/1685=2 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.2-17.1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.7-6.7 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.4-9.3 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 7.1-19.0 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 7.4-20.3 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 7.4-17.9 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.3-10.8 HB2 GLU 53 - QB ALA 415 far 0 81 0 - 8.9-17.2 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 9.1-13.6 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.2-11.7 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.7-13.1 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.8-16.1 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.9-16.0 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.69 A increased from 3.47 A): 1 out of 23 assignments used, quality = 0.96: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 1.9-3.8 1.8/1682=75, 2.3/3686=58, 2.3/1684=41, 2.3/1686=39...(15) QB GLU 114 - QB ALA 115 far 15 100 15 - 3.6-4.6 HB2 LEU 118 - QB ALA 115 far 12 100 13 - 3.3-5.6 HB2 GLU 60 - QB ALA 415 lone 2 98 23 10 2.9-10.5 4137/4.7=10 HB3 GLN 64 - QB ALA 415 far 2 73 3 - 3.9-16.2 HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.0-5.9 QB GLN 105 - QB ALA 115 far 0 78 0 - 4.4-7.8 QB GLU 114 - QB ALA 415 far 0 100 0 - 4.5-15.3 QB GLN 105 - QB ALA 415 far 0 78 0 - 4.6-19.2 QB GLN 59 - QB ALA 415 far 0 99 0 - 4.7-8.6 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.1-8.1 QG GLU 90 - QB ALA 115 far 0 76 0 - 5.7-9.9 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.8-12.0 QG GLU 90 - QB ALA 415 far 0 76 0 - 6.1-17.3 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 6.8-18.1 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.9-18.1 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 7.4-15.2 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.7-11.1 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 8.2-19.6 QB GLU 67 - QB ALA 415 far 0 100 0 - 8.8-15.9 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.9-15.7 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.0-12.2 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.2-12.1 Violated in 5 structures by 0.02 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.98 A increased from 4.43 A): 1 out of 2 assignments used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.4-4.8 2.3/1682=96, 2.3/1685=93, 3674=90, 3.0/3686=82...(17) HD2 PRO 109 - QB ALA 415 far 0 93 0 - 6.4-19.3 Violated in 1 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 10 assignments used, quality = 0.88: QD PHE 92 + QB ALA 115 OK 88 100 90 98 1.7-4.4 2.2/1688=65, 145=57, 3.8/178=38, 965/982=23...(16) H LEU 96 - QB ALA 115 far 0 95 0 - 4.1-8.3 HE22 GLN 59 - QB ALA 415 far 0 99 0 - 4.3-9.3 H LEU 96 - QB ALA 415 far 0 95 0 - 4.6-13.4 QD PHE 92 - QB ALA 415 far 0 100 0 - 4.7-10.7 HE22 GLN 107 - QB ALA 115 far 0 78 0 - 5.3-8.3 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 5.4-10.5 HE22 GLN 107 - QB ALA 415 far 0 78 0 - 8.1-20.6 H PHE 50 - QB ALA 115 far 0 65 0 - 8.4-12.1 H PHE 50 - QB ALA 415 far 0 65 0 - 9.7-15.4 Violated in 1 structures by 0.04 A. Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.90: QE PHE 92 + QB ALA 115 OK 90 100 90 100 1.5-3.8 180=71, 2.2/1687=70, 2.2/178=56, 964/982=35...(14) QE PHE 92 - QB ALA 415 far 0 100 0 - 5.3-10.6 QD PHE 50 - QB ALA 415 far 0 71 0 - 5.6-12.1 HD2 HIS 51 - QB ALA 115 far 0 96 0 - 7.2-14.9 QD PHE 50 - QB ALA 115 far 0 71 0 - 7.5-10.0 HD2 HIS 51 - QB ALA 415 far 0 96 0 - 7.7-16.2 Violated in 1 structures by 0.00 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 = 0.98: H GLU 114 + QB ALA 115 OK 97 97 100 100 3.7-4.5 534/2.9=85, 1277/5.0=53, 5.7=48, 3803/3742=47...(17) H LEU 118 + QB ALA 115 OK 52 92 60 95 3.5-5.3 3895/2.1=56, 1304/6.2=32, 574/6.2=30, 4.8/1681=24...(13) H ALA 61 - QB ALA 415 far 3 60 5 - 4.5-10.8 H GLU 114 - QB ALA 415 far 2 97 3 - 3.7-15.1 H LEU 118 - QB ALA 415 far 0 92 0 - 5.3-15.8 H ALA 61 - QB ALA 115 far 0 60 0 - 6.7-9.3 H ARG 123 - QB ALA 115 far 0 93 0 - 8.2-10.7 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 6 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 0 99 0 - 4.3-14.8 H VAL 104 - QB ALA 115 far 0 97 0 - 4.9-7.7 H VAL 104 - QB ALA 415 far 0 97 0 - 5.6-18.2 H GLY 121 - QB ALA 115 far 0 97 0 - 6.8-8.5 H GLY 121 - QB ALA 415 far 0 97 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 1 out of 9 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.9-2.8 982=100, 565/2.9=57, 966/2.1=32, 964/1688=26...(15) H ALA 116 - QB ALA 415 far 0 100 0 - 4.3-13.0 H GLN 101 - QB ALA 415 far 0 99 0 - 4.9-16.7 H GLN 59 - QB ALA 115 far 0 95 0 - 5.3-8.9 H LEU 89 - QB ALA 115 far 0 100 0 - 5.5-8.9 H GLN 59 - QB ALA 415 far 0 95 0 - 5.6-8.8 H GLN 101 - QB ALA 115 far 0 99 0 - 6.4-10.0 H LEU 89 - QB ALA 415 far 0 100 0 - 9.6-14.4 H LEU 68 - QB ALA 415 far 0 97 0 - 9.7-17.3 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): 2 out of 5 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 97 99 98 100 4.4-5.3 3.5/3742=87, 543/2.9=82, 544/982=62, 536/5.7=57...(16) H GLY 110 + QB ALA 115 OK 90 90 100 100 2.5-5.4 4.0/3686=75, 1254/1685=73, 5.0/1682=65, 537/1263=63...(14) H GLU 113 - QB ALA 415 far 10 99 10 - 4.2-13.6 H VAL 88 - QB ALA 115 far 0 71 0 - 7.8-11.5 H GLY 110 - QB ALA 415 far 0 90 0 - 8.2-19.2 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 14 assignments used, quality = 0.97: H ALA 116 + QB ALA 117 OK 97 100 98 100 3.8-4.8 533/1695=95, 5.8=56, 1662/4.5=53, ~2075=48...(14) H GLN 101 - QB ALA 417 far 7 93 8 - 4.1-14.1 H GLN 59 - QB ALA 117 far 6 81 8 - 4.7-9.5 H GLN 59 - QB ALA 63 far 2 45 5 - 4.5-7.8 H LEU 89 - QB ALA 363 lone 0 64 45 1 2.0-9.1 H ALA 116 - QB ALA 417 far 0 100 0 - 5.3-14.5 H ALA 116 - QB ALA 363 far 0 63 0 - 5.3-11.0 H ALA 116 - QB ALA 63 far 0 63 0 - 5.7-11.1 H GLN 59 - QB ALA 417 far 0 81 0 - 6.2-10.8 H GLN 59 - QB ALA 363 far 0 45 0 - 6.2-9.1 H LEU 68 - QB ALA 363 far 0 64 0 - 6.5-9.9 H LEU 68 - QB ALA 63 far 0 64 0 - 6.8-8.5 H LEU 89 - QB ALA 63 far 0 64 0 - 7.9-9.3 H GLN 101 - QB ALA 117 far 0 93 0 - 9.0-13.3 Violated in 5 structures by 0.04 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 11 assignments used, quality = 0.88: H LEU 118 + QB ALA 117 OK 88 97 95 95 2.2-3.0 1304=79, 574/1695=49, 1303/5.8=13, 3916/5.8=13...(11) H GLU 114 - QB ALA 117 far 0 93 0 - 3.3-5.5 H LEU 118 - QB ALA 417 far 0 97 0 - 3.5-16.8 H GLU 114 - QB ALA 363 far 0 55 0 - 4.4-12.6 H GLU 114 - QB ALA 63 far 0 55 0 - 5.2-12.2 H GLU 85 - QB ALA 363 far 0 31 0 - 6.5-13.0 H LEU 118 - QB ALA 63 far 0 59 0 - 7.3-14.4 H GLU 114 - QB ALA 417 far 0 93 0 - 7.7-17.5 H LEU 118 - QB ALA 363 far 0 59 0 - 8.9-14.1 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 9.2-11.9 HE21 GLN 71 - QB ALA 363 far 0 46 0 - 9.6-13.4 Violated in 4 structures by 0.07 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 14 assignments used, quality = 0.96: H ALA 117 + QB ALA 117 OK 96 100 100 97 2.0-2.3 1296=91, 574/1694=33, 1294/4.5=18, 533/1693=15...(7) H GLU 90 - QB ALA 363 far 0 49 0 - 3.2-9.3 H ALA 61 - QB ALA 63 far 0 40 0 - 3.7-5.0 H ALA 61 - QB ALA 363 far 0 40 0 - 3.8-8.2 H GLY 94 - QB ALA 363 far 0 59 0 - 4.6-10.0 H ALA 117 - QB ALA 417 far 0 100 0 - 4.9-15.1 H ALA 117 - QB ALA 63 far 0 63 0 - 5.1-12.3 H ALA 61 - QB ALA 417 far 0 73 0 - 5.9-12.1 H GLY 94 - QB ALA 417 far 0 97 0 - 6.1-14.9 H ALA 61 - QB ALA 117 far 0 73 0 - 6.2-11.2 H ALA 117 - QB ALA 363 far 0 63 0 - 6.7-12.4 H GLY 94 - QB ALA 63 far 0 59 0 - 7.6-12.3 H GLY 94 - QB ALA 117 far 0 97 0 - 8.2-13.5 H GLU 90 - QB ALA 63 far 0 49 0 - 9.0-11.3 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 38 assignments used, quality = 0.00: HA GLU 113 - QB ALA 63 poor 20 87 23 - 2.8-10.2 HA ARG 48 - QB ALA 363 poor 17 87 20 - 2.8-8.7 HA GLU 113 - QB ALA 363 poor 17 87 20 - 3.3-10.6 HA GLU 113 - QB ALA 117 poor 11 49 23 - 3.0-4.9 HD3 PRO 112 - QB ALA 363 poor 8 97 40 21 1.5-11.8 ~897=20 HD3 PRO 98 - QB ALA 417 far 5 48 10 - 3.0-13.2 HA VAL 104 - QB ALA 417 far 4 48 8 - 3.8-18.5 HA GLU 54 - QB ALA 417 far 1 54 3 - 4.3-15.3 HD3 PRO 58 - QB ALA 417 far 0 64 0 - 4.8-11.0 HA3 GLY 94 - QB ALA 417 far 0 33 0 - 4.9-14.6 HA ARG 66 - QB ALA 363 far 0 90 0 - 5.9-8.3 HA VAL 104 - QB ALA 117 far 0 48 0 - 6.2-9.6 HD2 PRO 97 - QB ALA 417 far 0 64 0 - 6.3-10.2 HA ARG 66 - QB ALA 63 far 0 90 0 - 6.3-7.7 HD3 PRO 58 - QB ALA 117 far 0 64 0 - 6.4-10.7 HA3 GLY 94 - QB ALA 363 far 0 63 0 - 6.6-10.9 HD3 PRO 58 - QB ALA 363 far 0 100 0 - 7.3-11.3 HA2 GLY 110 - QB ALA 363 far 0 100 0 - 7.4-16.5 HA GLU 113 - QB ALA 417 far 0 49 0 - 7.8-15.3 HD3 PRO 58 - QB ALA 63 far 0 100 0 - 7.8-9.6 HD3 PRO 112 - QB ALA 63 far 0 97 0 - 7.9-11.0 HD3 PRO 112 - QB ALA 117 far 0 59 0 - 7.9-9.7 HA2 GLY 110 - QB ALA 417 far 0 64 0 - 8.3-21.8 QA GLY 128 - QB ALA 417 far 0 43 0 - 8.4-25.1 HA ARG 48 - QB ALA 63 far 0 87 0 - 8.9-12.0 HA2 GLY 110 - QB ALA 117 far 0 64 0 - 8.9-10.5 QA GLY 128 - QB ALA 117 far 0 43 0 - 9.2-19.4 HA GLU 54 - QB ALA 117 far 0 54 0 - 9.3-13.1 HA3 GLY 94 - QB ALA 63 far 0 63 0 - 9.3-14.1 HD2 PRO 97 - QB ALA 363 far 0 100 0 - 9.3-12.0 HA GLU 81 - QB ALA 363 far 0 89 0 - 9.3-13.4 HA ARG 66 - QB ALA 117 far 0 52 0 - 9.5-16.7 HA ARG 48 - QB ALA 417 far 0 49 0 - 9.6-18.3 HD2 PRO 97 - QB ALA 117 far 0 64 0 - 9.7-13.4 HA GLU 54 - QB ALA 63 far 0 92 0 - 9.8-12.5 HD2 PRO 97 - QB ALA 63 far 0 100 0 - 9.9-13.7 HD3 PRO 112 - QB ALA 417 far 0 59 0 - 10.0-17.2 HA VAL 104 - QB ALA 363 far 0 85 0 - 10.0-18.1 Violated in 11 structures by 0.42 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 3.35 A increased from 2.97 A): 1 out of 16 assignments used, quality = 0.94: H GLN 64 + QB ALA 63 OK 94 99 95 100 1.4-3.7 911=88, 180/2.9=55, 2339/2326=33, 201/934=24...(17) HE1 HIS 51 - QB ALA 417 far 1 41 3 - 2.6-19.0 H LEU 62 - QB ALA 63 far 0 92 0 - 3.8-4.7 H LEU 62 - QB ALA 363 far 0 92 0 - 3.8-6.2 H LEU 93 - QB ALA 363 far 0 100 0 - 3.8-9.6 H GLN 64 - QB ALA 363 far 0 99 0 - 4.4-8.7 H LEU 93 - QB ALA 417 far 0 64 0 - 5.7-15.6 H LEU 93 - QB ALA 117 far 0 64 0 - 6.4-11.5 H LEU 62 - QB ALA 117 far 0 54 0 - 6.4-11.0 H LEU 93 - QB ALA 63 far 0 100 0 - 6.7-12.0 H GLN 64 - QB ALA 117 far 0 62 0 - 7.1-15.3 H LEU 62 - QB ALA 417 far 0 54 0 - 7.4-12.0 H LEU 45 - QB ALA 363 far 0 73 0 - 8.0-13.0 H GLN 64 - QB ALA 417 far 0 62 0 - 8.4-15.3 HE1 HIS 51 - QB ALA 63 far 0 76 0 - 8.5-13.9 HE1 HIS 51 - QB ALA 363 far 0 76 0 - 9.1-13.9 Violated in 4 structures by 0.04 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.75 A increased from 4.00 A): 2 out of 9 assignments used, quality = 0.82: H LEU 65 + QB ALA 63 OK 77 81 95 100 3.6-5.0 181/1697=84, 934=66, 202/2.9=57, 5.3/2321=49...(18) H ARG 66 + QB ALA 63 OK 23 68 35 96 4.5-5.9 2319/2.1=53, 4.6/934=42, 208/1697=38, 213/5.0=22...(11) H LEU 65 - QB ALA 363 poor 11 81 30 46 3.5-8.1 2306/5.6=34, 2315/5.6=9, 934=9 H ARG 66 - QB ALA 363 far 3 68 5 - 4.7-7.0 H LEU 65 - QB ALA 417 far 0 45 0 - 8.2-15.5 H LEU 65 - QB ALA 117 far 0 45 0 - 8.3-15.3 HE ARG 44 - QB ALA 363 far 0 89 0 - 8.5-12.2 H ARG 66 - QB ALA 117 far 0 36 0 - 8.6-15.9 HE ARG 44 - QB ALA 63 far 0 89 0 - 9.8-14.0 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 17 assignments used, quality = 0.84: H ALA 63 + QB ALA 63 OK 66 73 100 89 2.0-2.3 2.9=73, 180/1697=27, 202/934=11, ~900=9...(10) H ALA 117 + QB ALA 117 OK 55 61 100 89 2.0-2.3 2.9=73, 574/3.6=27, 1294/4.5=19, 533/5.8=9...(8) H HIS 51 - QB ALA 417 far 0 35 0 - 3.2-16.6 H GLU 90 - QB ALA 363 far 0 100 0 - 3.2-9.3 H ALA 63 - QB ALA 363 far 0 73 0 - 3.9-7.1 H HIS 51 - QB ALA 363 far 0 65 0 - 4.0-10.7 H GLY 94 - QB ALA 363 far 0 76 0 - 4.6-10.0 H ALA 117 - QB ALA 417 far 0 61 0 - 4.9-15.1 H ALA 117 - QB ALA 63 far 0 99 0 - 5.1-12.3 H HIS 51 - QB ALA 63 far 0 65 0 - 5.1-10.8 H ALA 63 - QB ALA 117 far 0 40 0 - 5.1-12.7 H GLY 94 - QB ALA 417 far 0 41 0 - 6.1-14.9 H ALA 117 - QB ALA 363 far 0 99 0 - 6.7-12.4 H GLY 94 - QB ALA 63 far 0 76 0 - 7.6-12.3 H GLY 94 - QB ALA 117 far 0 41 0 - 8.2-13.5 H ALA 63 - QB ALA 417 far 0 40 0 - 8.5-13.3 H GLU 90 - QB ALA 63 far 0 100 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 0 assignments used, quality = 0.00: Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 1.8-3.2 817=97, 153/2.9=49, 3.0/2106=42, 4.1/4150=31...(10) H THR 56 - QB ALA 355 far 0 100 0 - 4.9-17.6 H HIS 51 - QB ALA 55 far 0 99 0 - 7.3-10.2 H HIS 51 - QB ALA 355 far 0 99 0 - 7.3-18.0 Violated in 2 structures by 0.01 A. Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 1 out of 6 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.1-2.7 2.9=100 H GLU 54 - QB ALA 355 far 9 90 10 - 1.4-16.5 H ALA 55 - QB ALA 355 far 0 81 0 - 3.5-17.9 H GLU 54 - QB ALA 55 far 0 90 0 - 3.7-5.0 H GLU 53 - QB ALA 55 far 0 65 0 - 3.8-6.0 H GLU 53 - QB ALA 355 far 0 65 0 - 4.0-16.3 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 4.43 A increased from 3.54 A): 1 out of 13 assignments used, quality = 0.90: HB2 GLU 53 + QB ALA 55 OK 90 97 95 97 3.2-4.2 2.5/2077=83, ~810=42, 2096/1707=42, 802/7.9=17...(7) QB ARG 123 - QB ALA 355 far 15 97 15 - 1.7-9.8 HB2 GLU 53 - QB ALA 355 far 7 97 8 - 3.7-18.3 HG LEU 122 - QB ALA 355 far 6 60 10 - 1.8-14.0 HB3 GLU 125 - QB ALA 355 far 2 63 3 - 4.7-16.3 HG LEU 118 - QB ALA 355 far 2 60 3 - 3.9-16.4 QB ARG 123 - QB ALA 55 far 0 97 0 - 5.6-12.0 HB VAL 104 - QB ALA 355 far 0 100 0 - 5.7-16.8 HB3 GLN 101 - QB ALA 355 far 0 95 0 - 6.9-15.7 HB3 PRO 98 - QB ALA 355 far 0 71 0 - 7.3-19.4 HB2 PRO 109 - QB ALA 355 far 0 65 0 - 7.4-19.3 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 8.6-17.5 HB3 PRO 126 - QB ALA 355 far 0 87 0 - 9.8-20.0 Violated in 4 structures by 0.05 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 5 assignments used, quality = 0.00: QG GLU 53 + QB ALA 55 far 17 99 18 - 2.3-4.9 QG GLU 53 + QB ALA 355 far 0 99 0 - 4.2-16.1 HB2 LEU 118 + QB ALA 355 far 0 73 0 - 4.6-16.1 HB2 GLU 60 + QB ALA 55 far 0 85 0 - 5.9-9.3 HB2 GLU 60 + QB ALA 355 far 0 85 0 - 8.0-16.0 Violated in 20 structures by 0.81 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 1 out of 3 assignments used, quality = 0.54: QD2 LEU 65 + QB ALA 95 OK 54 99 55 100 2.0-5.2 2.1/4168=73, 4295=73, 281/278=70, 272/1723=38...(13) QD2 LEU 65 - QB ALA 395 far 5 99 5 - 3.7-7.6 HG2 ARG 44 - QB ALA 95 far 0 95 0 - 9.7-13.3 Violated in 6 structures by 0.25 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QB ALA 95 poor 20 98 20 - 3.3-5.9 QD1 LEU 65 + QB ALA 395 far 5 98 5 - 3.4-7.8 QD2 LEU 89 + QB ALA 95 far 0 71 0 - 5.5-9.2 QD2 LEU 89 + QB ALA 395 far 0 71 0 - 6.5-10.8 QD1 LEU 87 + QB ALA 95 far 0 76 0 - 8.5-11.4 QD1 LEU 87 + QB ALA 395 far 0 76 0 - 8.7-12.2 Violated in 13 structures by 0.40 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.93 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.97: QB TYR 52 + QB ALA 95 OK 97 100 98 100 1.7-4.1 2.5/4166=64, 2059=54, 2.1/246=49, 791/1727=45...(18) QB TYR 52 - QB ALA 395 poor 20 100 20 - 1.8-7.1 HB2 ASP 120 - QB ALA 95 far 0 92 0 - 7.2-11.2 HB2 ASP 120 - QB ALA 395 far 0 92 0 - 7.4-10.6 Violated in 1 structures by 0.01 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 1 out of 4 assignments used, quality = 0.41: HB2 PHE 50 + QB ALA 95 OK 41 97 43 100 1.8-6.8 2.5/278=95, 2012=82, 1.8/2008=77, 4.4/1723=59...(14) HB2 PHE 50 - QB ALA 395 far 7 97 8 - 4.5-12.3 HB2 PHE 47 - QB ALA 95 far 0 100 0 - 5.6-10.0 HB2 PHE 47 - QB ALA 395 far 0 100 0 - 7.6-15.1 Violated in 7 structures by 0.42 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 5.18 A increased from 4.36 A): 4 out of 17 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 98 98 100 100 4.6-5.0 4.9=100 HA LEU 62 + QB ALA 95 OK 57 90 68 94 3.1-5.7 2369/1711=70, 2368/4168=48, 4.9/3310=38, 3.0/1726=22...(7) HD3 PRO 58 + QB ALA 395 OK 29 87 43 79 3.0-6.8 4242/5.9=41, 1751/5.5=16, 2161/246=13, 2162/3.6=11...(13) HD2 PRO 97 + QB ALA 95 OK 29 81 38 96 4.8-5.9 6.4=54, 789/1727=45, 4.8/3311=42, 3426/246=31...(10) HD3 PRO 58 - QB ALA 95 poor 20 87 23 - 3.8-8.1 HA LEU 62 - QB ALA 395 far 14 90 15 - 3.2-8.3 HA GLU 113 - QB ALA 395 far 10 100 10 - 5.0-8.3 HA3 GLY 94 - QB ALA 395 far 5 98 5 - 3.8-14.1 HD2 PRO 97 - QB ALA 395 far 2 81 3 - 4.9-12.5 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 5.8-11.0 HA GLU 113 - QB ALA 95 far 0 100 0 - 5.8-10.5 HD3 PRO 112 - QB ALA 395 far 0 98 0 - 7.8-11.4 HA VAL 104 - QB ALA 95 far 0 100 0 - 8.1-11.8 HA ARG 66 - QB ALA 95 far 0 100 0 - 8.4-10.6 HA VAL 104 - QB ALA 395 far 0 100 0 - 9.1-15.4 HA ARG 66 - QB ALA 395 far 0 100 0 - 9.4-12.2 HA2 GLY 110 - QB ALA 95 far 0 78 0 - 9.5-15.0 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): 1 out of 8 assignments used, quality = 0.58: HA PHE 92 + QB ALA 95 OK 58 63 93 99 1.8-4.8 3232=60, 4288/4168=55, 3.0/1728=42, 3241/2.9=34...(16) HA PHE 92 - QB ALA 395 far 5 63 8 - 2.5-9.9 HA GLU 90 - QB ALA 95 far 0 89 0 - 7.4-10.2 HB3 SER 111 - QB ALA 95 far 0 65 0 - 8.3-13.4 HA GLU 90 - QB ALA 395 far 0 89 0 - 8.4-14.6 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.0-10.6 HA ILE 100 - QB ALA 395 far 0 97 0 - 9.5-15.5 HB3 SER 111 - QB ALA 395 far 0 65 0 - 9.9-12.8 Violated in 3 structures by 0.05 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 2 out of 11 assignments used, quality = 0.56: HA TYR 52 + QB ALA 95 OK 42 73 58 99 3.0-5.6 2.5/1713=74, 2.9/1727=56, 3.7/246=41, 5.3/1718=39...(12) HA PHE 50 + QB ALA 95 OK 25 90 28 100 3.7-6.3 81/278=69, 3.0/1714=54, 3.0/2008=52, 4.8/1718=46...(13) HA TYR 52 - QB ALA 395 far 13 73 18 - 2.9-9.0 HA ALA 63 - QB ALA 395 far 0 73 0 - 5.0-8.0 HA PHE 50 - QB ALA 395 far 0 90 0 - 6.2-12.6 HA ALA 63 - QB ALA 95 far 0 73 0 - 6.3-9.2 HA GLN 64 - QB ALA 95 far 0 100 0 - 6.7-9.8 HD2 PRO 112 - QB ALA 95 far 0 99 0 - 6.8-11.6 HA GLN 64 - QB ALA 395 far 0 100 0 - 7.2-11.0 HD2 PRO 112 - QB ALA 395 far 0 99 0 - 8.1-11.1 HA ALA 102 - QB ALA 95 far 0 99 0 - 8.7-10.6 Violated in 7 structures by 0.15 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.51: HA HIS 51 + QB ALA 95 OK 51 100 53 98 1.6-5.7 3.0/4174=54, 151/1727=39, 3.0/2051=32, 3.0/787=29...(14) HA HIS 51 - QB ALA 395 far 2 100 3 - 3.9-11.1 Violated in 9 structures by 0.36 A. Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.41: HE22 GLN 91 + QB ALA 95 OK 41 99 45 91 2.0-5.6 1.7/1720=59, 446/1111=38, 1162=27, ~416=26...(7) HE22 GLN 91 - QB ALA 395 far 7 99 8 - 1.9-12.5 Violated in 11 structures by 0.47 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.78 A increased from 4.02 A): 1 out of 6 assignments used, quality = 0.59: HE21 GLN 91 + QB ALA 95 OK 59 65 90 100 2.4-4.8 1.7/1719=93, 1064=50, ~446=41, 416/2.1=31...(9) HE22 GLN 101 - QB ALA 95 poor 19 93 20 - 4.1-6.5 HE21 GLN 91 - QB ALA 395 far 5 65 8 - 1.9-11.9 HE22 GLN 101 - QB ALA 395 far 0 93 0 - 5.7-14.5 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 6.9-9.6 HE22 GLN 105 - QB ALA 395 far 0 100 0 - 8.0-16.6 Violated in 1 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.69 A increased from 3.48 A): 2 out of 6 assignments used, quality = 0.99: H LEU 96 + QB ALA 95 OK 98 98 100 100 1.6-3.5 3.6=100 QD PHE 92 + QB ALA 95 OK 41 68 65 92 2.1-5.0 3.7/1716=40, 2.2/160=28, 4.5/1728=23, 2402/4169=22...(15) H LEU 96 - QB ALA 395 far 15 98 15 - 2.8-11.4 QD PHE 92 - QB ALA 395 far 9 68 13 - 1.9-7.9 HE22 GLN 59 - QB ALA 395 poor 6 57 38 26 1.5-5.1 1.7/4163=11, 3347/5.5=5, 3366/4.8=4, 3360/6.2=3...(6) HE22 GLN 59 - QB ALA 95 far 0 57 0 - 4.9-9.1 Violated in 0 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 1 out of 6 assignments used, quality = 0.37: QD PHE 50 + QB ALA 95 OK 37 100 38 100 1.3-4.4 278=97, 2.2/1723=50, 281/1711=35, 2.5/1714=32...(17) QE PHE 92 - QB ALA 95 poor 18 78 33 69 2.0-5.8 5.6/1716=17, 160=16, 3354/5.7=15, 2.2/1721=15...(10) QE PHE 92 - QB ALA 395 far 10 78 13 - 1.8-7.2 QD PHE 50 - QB ALA 395 far 5 100 5 - 3.4-9.2 HD2 HIS 51 - QB ALA 95 far 0 97 0 - 4.7-7.8 HD2 HIS 51 - QB ALA 395 far 0 97 0 - 5.6-12.2 Violated in 8 structures by 0.26 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.46: QE PHE 50 + QB ALA 95 OK 46 89 53 100 2.0-5.1 2.2/278=85, 267=62, 4.4/1714=33, 272/1711=32...(16) QE PHE 50 - QB ALA 395 poor 20 89 23 - 2.1-8.0 Violated in 9 structures by 0.35 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 2.0-2.3 2.9=100 HE21 GLN 59 - QB ALA 395 far 17 97 18 - 1.3-6.3 H GLY 57 - QB ALA 395 far 7 96 8 - 2.9-8.6 H ALA 95 - QB ALA 395 far 2 93 3 - 3.2-11.5 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 3.5-6.5 H GLY 57 - QB ALA 95 far 0 96 0 - 4.0-9.0 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 4.1-9.4 HE21 GLN 64 - QB ALA 395 far 0 73 0 - 4.1-9.1 HE21 GLN 59 - QB ALA 95 far 0 97 0 - 4.4-10.3 HE21 GLN 101 - QB ALA 395 far 0 99 0 - 6.0-13.3 H PHE 47 - QB ALA 95 far 0 78 0 - 8.1-10.7 H PHE 47 - QB ALA 395 far 0 78 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.33 A increased from 4.07 A): 2 out of 8 assignments used, quality = 0.92: H GLY 94 + QB ALA 95 OK 89 99 90 100 3.3-4.8 1177=96, 431/1111=82, 434/2.1=51, 430/1728=30...(16) H ALA 61 + QB ALA 95 OK 29 81 53 68 2.5-6.1 2.9/3310=43, 870/246=16, 869/278=13, 4.5/1726=12...(6) H ALA 61 - QB ALA 395 poor 14 81 40 43 1.1-6.0 5.0/4172=38, 869/160=5, 4.5/1726=3 H GLY 94 - QB ALA 395 far 2 99 3 - 4.1-12.7 H ALA 117 - QB ALA 395 far 0 99 0 - 5.4-9.8 H ALA 117 - QB ALA 95 far 0 99 0 - 6.2-10.6 H GLU 90 - QB ALA 95 far 0 81 0 - 7.9-10.0 H GLU 90 - QB ALA 395 far 0 81 0 - 8.0-13.4 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): 2 out of 8 assignments used, quality = 0.85: H LEU 93 + QB ALA 95 OK 67 96 70 100 4.0-6.2 3.6/1716=82, 422/1177=79, 439/2.9=67, 419/1728=59...(16) H LEU 62 + QB ALA 95 OK 54 68 83 95 2.7-5.2 3.6/3310=52, 887/4168=49, 80/278=26, 2407/1711=22...(11) H GLN 64 - QB ALA 95 poor 20 89 28 81 4.7-8.3 80/278=40, 7.7/4168=35, 7.7/1711=34, 8.4/3310=17...(6) H LEU 62 - QB ALA 395 poor 12 68 40 46 1.2-6.6 8.3/4172=28, 187/160=9, 4.5/1725=7, 3242/3232=3...(7) H GLN 64 - QB ALA 395 far 4 89 5 - 4.9-9.2 H LEU 93 - QB ALA 395 far 2 96 3 - 4.8-12.2 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 6.5-9.4 HE1 HIS 51 - QB ALA 395 far 0 96 0 - 8.5-13.8 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 4.61 A increased from 3.69 A): 1 out of 2 assignments used, quality = 0.90: H TYR 52 + QB ALA 95 OK 90 100 90 100 2.0-5.0 792=99, 151/1718=78, 2.9/4166=76, 791/1713=72...(16) H TYR 52 - QB ALA 395 far 15 100 15 - 4.3-10.2 Violated in 2 structures by 0.03 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.50 A increased from 5.21 A): 1 out of 2 assignments used, quality = 0.69: H PHE 92 + QB ALA 95 OK 69 98 70 100 3.7-6.1 3.0/1716=89, 2401/4168=72, 426/1111=69, 430/1177=62...(15) H PHE 92 - QB ALA 395 far 5 98 5 - 4.8-11.0 Violated in 8 structures by 0.12 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.66: HB3 ARG 78 + QG2 VAL 77 OK 66 98 70 97 2.2-4.5 2776/2.1=46, 2.9/2817=42, 1026/1738=36, 2.9/2786=34...(12) HG3 ARG 70 - QG2 VAL 377 far 0 98 0 - 4.2-9.9 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 4.8-10.1 HB3 LYS 80 - QG2 VAL 377 far 0 81 0 - 5.4-12.7 HB3 ARG 78 - QG2 VAL 377 far 0 98 0 - 7.2-11.2 HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 7.5-10.4 Violated in 8 structures by 0.42 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 2 out of 13 assignments used, quality = 0.61: HG2 ARG 78 + QG2 VAL 77 OK 48 85 63 90 1.7-5.6 2.9/1729=41, 2817=34, 1.8/2786=27, 4.9/1738=18...(12) QE MET 83 + QG2 VAL 77 OK 26 73 50 70 1.5-4.8 1645/1729=27, 1018/1737=23, 1647/1738=21, 1034/2766=10...(9) HG2 ARG 70 - QG2 VAL 377 far 0 100 0 - 4.1-9.5 QD LYS 80 - QG2 VAL 377 far 0 99 0 - 4.5-10.0 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 4.7-10.6 QE MET 83 - QG2 VAL 377 far 0 73 0 - 5.4-8.7 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 6.1-9.0 QB LEU 84 - QG2 VAL 377 far 0 99 0 - 6.3-11.5 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 6.3-10.0 HG2 ARG 78 - QG2 VAL 377 far 0 85 0 - 8.1-10.8 HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 9.8-11.9 Violated in 5 structures by 0.26 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 1 out of 9 assignments used, quality = 0.54: QB GLU 76 + QG2 VAL 377 OK 54 100 63 87 1.8-5.0 2.5/4159=54, 3.1/1741=22, ~2779=21, ~2753=13...(11) QB GLU 76 - QG2 VAL 77 poor 20 100 20 - 3.2-5.6 QG PRO 75 - QG2 VAL 377 poor 9 99 28 34 1.6-7.4 4.8/1741=14, 2.2/1735=14, 995/1004=6, 3146/2.1=4 QG PRO 75 - QG2 VAL 77 far 2 99 3 - 3.2-6.8 QB ARG 70 - QG2 VAL 377 far 2 93 3 - 3.7-9.7 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 5.3-9.5 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 7.1-11.1 HB2 GLU 81 - QG2 VAL 77 far 0 81 0 - 7.8-13.3 HB2 GLU 81 - QG2 VAL 377 far 0 81 0 - 9.3-16.8 Violated in 4 structures by 0.12 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 6 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.4-8.4 HB VAL 77 - QG2 VAL 377 far 0 90 0 - 5.5-8.2 HB2 MET 83 - QG2 VAL 377 far 0 95 0 - 7.6-11.9 HG3 GLU 81 - QG2 VAL 77 far 0 95 0 - 8.6-12.8 HG3 GLU 81 - QG2 VAL 377 far 0 95 0 - 9.3-16.2 Violated in 0 structures by 0.00 A. Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 0 out of 4 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 377 far 0 76 0 - 4.8-8.9 HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 6.2-9.2 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 8.4-12.1 HA CYS 69 + QG2 VAL 377 far 0 71 0 - 8.8-13.8 Violated in 20 structures by 2.29 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 2 out of 6 assignments used, quality = 0.75: HD2 PRO 75 + QG2 VAL 77 OK 62 99 65 96 3.8-6.4 3.6/2694=70, 4.8/1739=50, 304/1737=42, 310/6.8=33 HD2 PRO 75 + QG2 VAL 377 OK 35 99 50 71 1.9-7.4 310/1741=30, 7.1/1731=28, 8.7/4159=18, 2.2/1731=14...(7) HB3 SER 79 - QG2 VAL 77 far 5 97 5 - 5.0-8.4 HA GLN 71 - QG2 VAL 77 far 0 63 0 - 5.6-8.8 HA GLN 71 - QG2 VAL 377 far 0 63 0 - 7.1-9.6 HB3 SER 79 - QG2 VAL 377 far 0 97 0 - 8.9-13.7 Violated in 2 structures by 0.01 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 0 out of 5 assignments used, quality = 0.00: HA GLU 76 + QG2 VAL 77 far 17 99 18 - 4.0-6.0 HA GLU 76 + QG2 VAL 377 far 7 99 8 - 3.5-7.4 HA GLU 67 + QG2 VAL 77 far 0 96 0 - 8.1-13.9 HA3 GLY 39 + QG2 VAL 77 far 0 97 0 - 8.3-12.3 HA GLU 67 + QG2 VAL 377 far 0 96 0 - 8.5-13.6 Violated in 17 structures by 0.60 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.87 A increased from 3.09 A): 1 out of 2 assignments used, quality = 0.99: H VAL 77 + QG2 VAL 77 OK 99 99 100 100 1.8-3.9 4.0=90, 2774/2.1=70, 2763/2.1=60, 295/1738=55...(21) H VAL 77 - QG2 VAL 377 far 0 99 0 - 4.3-7.8 Violated in 4 structures by 0.00 A. Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.88 A increased from 3.45 A): 1 out of 4 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.8-3.9 4.3=74, 2764/2.1=68, 295/1737=55, 1026/1729=55...(16) H LEU 84 - QG2 VAL 77 far 0 99 0 - 5.3-10.5 H ARG 78 - QG2 VAL 377 far 0 93 0 - 5.6-9.3 H LEU 84 - QG2 VAL 377 far 0 99 0 - 7.9-12.7 Violated in 4 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.61: H ARG 74 + QG2 VAL 77 OK 61 98 70 88 2.7-6.5 1004=45, 5.9/2694=39, 1004/2.1=29, 4.8/1735=28...(8) H ARG 74 - QG2 VAL 377 far 0 98 0 - 5.1-9.1 Violated in 17 structures by 0.65 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.47: H GLU 76 + QG2 VAL 77 OK 27 100 28 99 2.9-6.0 294/1737=64, 3.5/2694=56, 306/1738=46, 2770/2.1=35...(12) H GLU 76 + QG2 VAL 377 OK 27 100 30 90 2.2-7.0 3.1/1731=61, 5.0/4159=41, 2770/2.1=24, 310/1735=14...(8) Violated in 9 structures by 0.13 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 - 4.2-10.1 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 = 0.98: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 99 1.9-3.0 3.1=95, 3.0/931=34, 3.8/1189=25, 4.8/3327=20...(16) HB3 LEU 96 - QD2 LEU 396 far 5 98 5 - 3.3-11.5 QG2 ILE 100 - QD2 LEU 96 far 5 97 5 - 3.0-5.3 QD1 LEU 118 - QD2 LEU 396 far 0 81 0 - 3.5-12.7 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 4.0-8.2 QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 4.1-7.6 QG2 ILE 100 - QD2 LEU 396 far 0 97 0 - 4.5-10.1 QD2 LEU 118 - QD2 LEU 396 far 0 100 0 - 4.6-12.3 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.4-7.7 QD1 LEU 93 - QD2 LEU 396 far 0 73 0 - 5.8-14.7 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.2-10.4 QG1 VAL 88 - QD2 LEU 396 far 0 100 0 - 8.6-10.5 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 = 0.92: QG1 VAL 119 + QD2 LEU 96 OK 92 100 93 100 1.5-3.8 3949=100, 3952/2.1=64, 2.1/1753=64, 3951/2.1=61...(14) QG1 VAL 119 - QD2 LEU 396 far 5 100 5 - 1.3-9.6 QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.1-11.2 QG2 VAL 88 - QD2 LEU 396 far 0 92 0 - 9.4-12.3 Violated in 3 structures by 0.05 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 9 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 12 98 13 - 1.8-7.8 HG LEU 96 - QD2 LEU 396 far 2 97 3 - 3.4-12.4 QB ALA 61 - QD2 LEU 396 far 0 98 0 - 4.2-7.2 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 5.9-10.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 6.5-10.5 HB3 PRO 112 - QD2 LEU 396 far 0 73 0 - 8.0-12.8 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.5-12.4 HB3 PRO 109 - QD2 LEU 396 far 0 100 0 - 8.5-15.9 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.44 A increased from 4.17 A): 3 out of 12 assignments used, quality = 0.98: HB2 GLN 101 + QD2 LEU 96 OK 90 100 90 100 1.5-5.8 4062/2.1=70, 3.0/1752=54, 4060=51, ~3513=50...(36) HB3 PRO 58 + QD2 LEU 96 OK 78 93 85 98 1.6-5.7 232/240=66, 2139/3949=55, 2140/1753=35, 2175/167=28...(15) HG3 GLN 101 + QD2 LEU 96 OK 22 99 23 100 3.0-6.2 4092/2.1=73, 4090/3.1=61, ~3503=59, 1.8/3505=55...(31) HB3 PRO 58 - QD2 LEU 396 poor 15 93 23 73 1.7-7.6 ~4242=32, 3.0/1751=21, 2173/240=17, 2140/1753=10...(12) HB3 PRO 97 - QD2 LEU 396 far 7 68 10 - 3.1-13.8 HB3 PRO 97 - QD2 LEU 96 far 7 68 10 - 4.2-7.0 HB2 GLN 101 - QD2 LEU 396 far 5 100 5 - 4.0-13.7 HG3 GLN 101 - QD2 LEU 396 far 2 99 3 - 4.7-15.2 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.4-8.1 QB GLU 99 - QD2 LEU 396 far 0 92 0 - 6.8-14.1 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 7.0-13.4 QG PRO 126 - QD2 LEU 96 far 0 99 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 5.50 A increased from 4.44 A): 1 out of 8 assignments used, quality = 0.81: HG2 PRO 97 + QD2 LEU 96 OK 81 85 95 100 2.5-6.0 2.3/3327=98, 3411=84, 1.8/3410=82, 2.3/3413=80...(16) HG2 PRO 97 - QD2 LEU 396 far 6 85 8 - 3.8-12.9 QG GLU 125 - QD2 LEU 96 far 2 100 3 - 5.7-12.5 QB GLN 107 - QD2 LEU 96 far 0 100 0 - 6.3-9.3 QB GLN 107 - QD2 LEU 396 far 0 100 0 - 7.9-15.5 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 8.4-12.3 HB2 GLN 64 - QD2 LEU 396 far 0 83 0 - 8.6-13.8 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 9.0-14.4 Violated in 2 structures by 0.03 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 5.34 A increased from 4.27 A): 2 out of 4 assignments used, quality = 0.96: QB TYR 52 + QD2 LEU 96 OK 95 100 95 100 2.7-5.8 2.1/252=95, 3.9/240=82, 2060=79, ~251=70...(12) QB TYR 52 + QD2 LEU 396 OK 25 100 25 100 4.1-6.9 2060=100, 2059/5.5=56, 1713/3311=14, 2061/1751=4...(6) HB2 ASP 120 - QD2 LEU 96 poor 20 85 25 94 3.5-8.5 3957/1753=72, 6.7/3949=46, 6.6/3948=36, 6.8/3351=34 HB2 ASP 120 - QD2 LEU 396 far 6 85 8 - 4.2-10.1 Violated in 1 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 3 out of 17 assignments used, quality = 0.77: HD2 PRO 97 + QD2 LEU 96 OK 54 93 58 100 2.5-4.8 1.8/3327=66, 4.8=45, 3.8/931=41, 4.8/1743=39...(18) HD3 PRO 58 + QD2 LEU 396 OK 32 97 43 78 1.4-5.2 4242/3.1=45, 2156/1753=19, 2160/240=12, 2161/252=9...(15) HD3 PRO 58 + QD2 LEU 96 OK 28 97 38 77 1.8-7.9 3.0/4178=24, 2156/1753=22, 2160/240=16, 2161/252=13...(14) HA3 GLY 94 - QD2 LEU 396 far 7 90 8 - 2.3-14.8 HD2 PRO 97 - QD2 LEU 396 far 5 93 5 - 1.6-11.7 HA GLU 54 - QD2 LEU 96 far 0 65 0 - 4.2-8.2 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 4.7-8.1 HA3 GLY 94 - QD2 LEU 96 far 0 90 0 - 4.9-7.5 HA GLU 54 - QD2 LEU 396 far 0 65 0 - 5.0-9.3 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 5.6-10.4 HA GLU 113 - QD2 LEU 396 far 0 99 0 - 6.1-10.9 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 6.2-10.9 HA LEU 62 - QD2 LEU 396 far 0 76 0 - 7.8-11.4 HA VAL 104 - QD2 LEU 396 far 0 99 0 - 7.8-15.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.0-12.0 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.8-14.9 HA2 GLY 110 - QD2 LEU 96 far 0 92 0 - 9.9-14.3 Violated in 2 structures by 0.04 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 1.6-4.8 3500/2.1=95, 3502=82, 3509/3.1=74, 3501/3592=67...(30) HA GLN 101 - QD2 LEU 396 far 0 99 0 - 5.6-13.8 Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 96 + QG2 VAL 119 OK 90 100 90 100 1.4-3.5 3949/2.1=71, 2.1/1754=66, 2.1/3956=58, 240/238=44...(19) QD2 LEU 96 - QG2 VAL 419 far 5 100 5 - 1.4-8.4 Violated in 5 structures by 0.14 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.59: QD1 LEU 96 + QG2 VAL 119 OK 59 95 63 100 1.5-5.2 2.1/1753=68, 3319/2.1=63, 2.1/3956=59, ~3949=40...(13) QD1 LEU 96 - QG2 VAL 419 far 7 95 8 - 3.0-9.8 Violated in 11 structures by 0.64 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 10 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 36 100 45 79 1.7-4.3 2.3/2131=23, 2.3/1758=22, ~2139=18, 2.3/2140=15...(11) HG2 PRO 58 - QG2 VAL 419 far 17 100 18 - 2.3-8.0 HB VAL 119 - QG2 VAL 419 far 2 100 3 - 2.2-11.7 QG GLU 54 - QG2 VAL 119 far 0 100 0 - 3.2-7.7 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 3.5-8.1 HG2 PRO 97 - QG2 VAL 419 far 0 87 0 - 3.9-11.6 QG GLU 54 - QG2 VAL 419 far 0 100 0 - 4.2-11.0 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 5.8-9.9 HB2 GLN 64 - QG2 VAL 419 far 0 89 0 - 7.6-15.3 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 4.49 A increased from 3.99 A): 1 out of 2 assignments used, quality = 0.80: QD ARG 123 + QG2 VAL 119 OK 80 85 95 100 2.8-5.2 2.3/3955=84, 4025=83, 4027/1761=49, 4042/806=36...(7) QD ARG 123 - QG2 VAL 419 far 4 85 5 - 4.0-10.2 Violated in 6 structures by 0.07 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 2.3-3.2 3.2=100 HA VAL 119 - QG2 VAL 419 far 0 89 0 - 3.7-13.5 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 2 out of 12 assignments used, quality = 0.51: HD3 PRO 58 + QG2 VAL 119 OK 36 93 40 96 1.1-6.3 3.0/2131=41, 2156=39, ~2139=30, 1.8/1760=30...(13) HD3 PRO 58 + QG2 VAL 419 OK 24 93 38 68 1.9-6.9 2156=33, 1.8/1760=16, 2160/238=13, 2155/2131=8...(9) HD3 PRO 98 - QG2 VAL 419 poor 20 99 20 - 2.7-14.1 HD2 PRO 97 - QG2 VAL 419 far 10 97 10 - 2.9-9.5 HD2 PRO 97 - QG2 VAL 119 far 10 97 10 - 3.7-8.0 HA GLU 54 - QG2 VAL 419 far 5 100 5 - 3.1-10.8 HA GLU 54 - QG2 VAL 119 far 0 100 0 - 5.1-7.3 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 7.5-11.1 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 8.6-12.1 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 8.8-13.7 QA GLY 128 - QG2 VAL 419 far 0 98 0 - 9.0-21.4 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 9.3-15.7 Violated in 6 structures by 0.08 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.25 A increased from 4.00 A): 1 out of 8 assignments used, quality = 0.85: HA ALA 116 + QG2 VAL 119 OK 85 93 93 99 1.8-4.3 3960/2.1=86, 3959/2.1=65, 117/181=45, 2136/2131=26...(10) HD2 PRO 98 - QG2 VAL 419 far 14 95 15 - 2.7-13.8 HA ALA 115 - QG2 VAL 119 far 3 68 5 - 3.4-7.6 HA ALA 116 - QG2 VAL 419 far 0 93 0 - 4.6-9.8 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 7.0-10.9 HA ALA 115 - QG2 VAL 419 far 0 68 0 - 7.6-13.8 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 9.1-12.3 HA LEU 89 - QG2 VAL 419 far 0 71 0 - 9.9-15.5 Violated in 1 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 3 out of 10 assignments used, quality = 0.76: HD2 PRO 58 + QG2 VAL 119 OK 49 99 50 98 1.8-5.3 1.8/1758=49, 3.0/2131=46, 48/238=37, ~2139=34...(12) HA LEU 96 + QG2 VAL 119 OK 37 85 48 92 3.4-6.9 3.7/1753=60, 3.7/1754=60, 4.3/3956=47, 3345/2140=2 HD2 PRO 58 + QG2 VAL 419 OK 26 99 38 71 1.7-7.5 1.8/2156=33, 2145=15, 48/238=13, 2144/2131=10...(9) HA TYR 52 - QG2 VAL 419 far 7 90 8 - 3.3-10.2 HA LEU 96 - QG2 VAL 419 far 6 85 8 - 3.3-9.6 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 5.6-8.4 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-9.3 HA GLU 114 - QG2 VAL 419 far 0 100 0 - 9.5-15.1 HA ALA 63 - QG2 VAL 119 far 0 90 0 - 9.5-13.3 HA ALA 63 - QG2 VAL 419 far 0 90 0 - 10.0-12.6 Violated in 2 structures by 0.00 A. Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 2.6-3.4 3.0/806=65, 3.0/1488=46, 3.0/3957=46, 4027/4025=41...(12) HA ASP 120 - QG2 VAL 419 far 2 89 3 - 2.8-11.4 HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.3-12.7 Violated in 1 structures by 0.01 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 10 assignments used, quality = 0.81: HB THR 56 + QG2 THR 56 OK 81 81 100 100 2.1-2.1 2.1=100 HA ALA 61 - QG2 THR 56 far 5 100 5 - 2.5-6.4 HB THR 56 - QG2 THR 356 far 0 81 0 - 3.2-14.3 HA ALA 61 - QG2 THR 356 far 0 100 0 - 6.0-11.4 HB2 SER 111 - QG2 THR 356 far 0 100 0 - 6.3-16.5 HA ARG 123 - QG2 THR 356 far 0 92 0 - 6.4-13.3 HA LEU 122 - QG2 THR 356 far 0 100 0 - 6.8-15.8 HA ARG 123 - QG2 THR 56 far 0 92 0 - 7.6-13.6 HA GLN 107 - QG2 THR 356 far 0 90 0 - 7.6-19.4 HA ARG 108 - QG2 THR 356 far 0 100 0 - 8.5-19.2 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 = 0.83: HD3 PRO 58 + QG2 THR 56 OK 67 81 85 98 4.2-6.1 4.8/827=70, 7.1/704=43, 7.4=42, 859/865=37...(9) HA GLU 54 + QG2 THR 56 OK 47 100 48 100 4.0-6.7 821/827=81, 813/818=71, 3.6/812=55, 5.6/1775=52...(12) HD2 PRO 97 - QG2 THR 56 far 13 87 15 - 4.5-8.5 HD2 PRO 97 - QG2 THR 356 far 11 87 13 - 4.1-11.6 HD3 PRO 58 - QG2 THR 356 poor 10 81 30 42 2.3-9.4 2161/248=12, 859/865=10, 2153/8.6=7, 2160/1769=6...(7) HA GLU 54 - QG2 THR 356 far 10 100 10 - 4.5-13.4 HA ARG 48 - QG2 THR 356 far 0 100 0 - 7.0-14.6 HD3 PRO 112 - QG2 THR 356 far 0 57 0 - 7.0-15.2 HD3 PRO 98 - QG2 THR 356 far 0 100 0 - 7.5-15.9 HA2 GLY 110 - QG2 THR 356 far 0 89 0 - 8.6-19.1 HA ARG 48 - QG2 THR 56 far 0 100 0 - 8.6-13.5 HD3 PRO 98 - QG2 THR 56 far 0 100 0 - 9.0-12.6 Violated in 2 structures by 0.04 A. Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 1 out of 10 assignments used, quality = 0.74: HG3 GLU 60 + QG2 THR 56 OK 74 81 93 100 1.5-4.1 2229=72, 1.8/2231=68, 3.0/2236=48, 3.0/1767=45...(14) HB2 PRO 58 - QG2 THR 356 far 9 87 10 - 2.2-7.7 HG3 GLU 60 - QG2 THR 356 far 2 81 3 - 4.0-12.3 HG2 GLU 114 - QG2 THR 356 far 0 92 0 - 4.2-16.4 HG2 GLN 101 - QG2 THR 356 far 0 100 0 - 4.3-12.2 HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 5.3-7.5 QG GLN 105 - QG2 THR 356 far 0 71 0 - 5.9-15.6 HG2 GLN 101 - QG2 THR 56 far 0 100 0 - 7.5-11.8 HB2 PRO 98 - QG2 THR 356 far 0 73 0 - 9.6-17.1 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.9-13.4 Violated in 2 structures by 0.07 A. Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 4.20 A increased from 3.54 A): 2 out of 11 assignments used, quality = 0.95: QG GLU 53 + QG2 THR 56 OK 82 100 83 100 1.6-4.8 2078=71, 2107/704=53, 823/827=51, 814/818=45...(13) HB2 GLU 60 + QG2 THR 56 OK 72 76 95 100 1.4-4.9 2236=74, 1.8/1767=72, 3.0/1765=69, 3.0/2231=65...(13) QG GLU 53 - QG2 THR 356 far 12 100 13 - 3.2-12.8 HB2 GLU 60 - QG2 THR 356 far 8 76 10 - 3.4-11.3 HB2 LEU 118 - QG2 THR 356 far 3 63 5 - 3.2-14.4 HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 4.9-9.4 HB3 GLN 64 - QG2 THR 356 far 0 99 0 - 8.5-15.3 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.8-13.0 QB GLU 85 - QG2 THR 356 far 0 68 0 - 9.2-16.8 HB2 LEU 118 - QG2 THR 56 far 0 63 0 - 9.5-15.5 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 9.6-14.4 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 4.39 A increased from 3.51 A): 1 out of 15 assignments used, quality = 0.88: HB3 GLU 60 + QG2 THR 56 OK 88 98 90 100 1.9-5.4 2233=96, 1.8/2236=82, 3.0/1765=74, 3.0/2231=69...(13) HB3 GLU 60 - QG2 THR 356 far 17 98 18 - 3.6-10.9 HB2 GLU 53 - QG2 THR 56 poor 16 78 20 - 3.7-6.5 HB2 GLU 113 - QG2 THR 356 far 14 81 18 - 3.3-14.3 HB2 ARG 103 - QG2 THR 356 far 3 100 3 - 4.7-15.6 HB2 PRO 109 - QG2 THR 356 far 2 100 3 - 4.2-16.3 HB2 GLU 53 - QG2 THR 356 far 0 78 0 - 4.7-15.4 QB GLU 54 - QG2 THR 356 far 0 78 0 - 4.8-13.8 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.0-7.2 QB ARG 123 - QG2 THR 356 far 0 78 0 - 5.8-11.1 QB ARG 123 - QG2 THR 56 far 0 78 0 - 6.4-12.8 HG LEU 93 - QG2 THR 356 far 0 100 0 - 6.6-13.8 HB2 GLU 113 - QG2 THR 56 far 0 81 0 - 6.8-14.2 HB3 PRO 98 - QG2 THR 356 far 0 99 0 - 9.5-17.4 HG LEU 93 - QG2 THR 56 far 0 100 0 - 9.5-15.2 Violated in 2 structures by 0.07 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 17 assignments used, quality = 0.29: QB ALA 61 + QG2 THR 56 OK 29 76 40 95 1.5-5.8 1600=71, 2.9/894=49, 5.6/2236=22, 5.6/1767=22...(8) HB3 GLU 113 - QG2 THR 356 poor 20 100 20 - 2.1-14.4 HG LEU 118 - QG2 THR 356 far 7 87 8 - 1.7-14.4 HG LEU 122 - QG2 THR 356 far 2 87 3 - 3.7-15.0 QB ALA 61 - QG2 THR 356 far 0 76 0 - 4.3-8.9 HB3 PRO 112 - QG2 THR 356 far 0 99 0 - 5.8-12.9 HB3 ARG 103 - QG2 THR 356 far 0 100 0 - 5.9-17.0 HB2 LEU 93 - QG2 THR 356 far 0 93 0 - 6.5-13.4 HB3 GLU 113 - QG2 THR 56 far 0 100 0 - 6.6-14.6 QB ARG 46 - QG2 THR 56 far 0 99 0 - 8.3-15.3 HB3 GLU 125 - QG2 THR 356 far 0 85 0 - 9.0-17.4 HG LEU 118 - QG2 THR 56 far 0 87 0 - 9.1-14.7 HB2 ARG 124 - QG2 THR 356 far 0 85 0 - 9.3-16.6 HG LEU 122 - QG2 THR 56 far 0 87 0 - 9.3-16.4 HB3 PRO 112 - QG2 THR 56 far 0 99 0 - 9.4-12.1 HB2 LEU 93 - QG2 THR 56 far 0 93 0 - 9.4-14.0 HB2 ARG 124 - QG2 THR 56 far 0 85 0 - 10.0-17.7 Violated in 13 structures by 0.56 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 5.50 A increased from 4.77 A): 2 out of 2 assignments used, quality = 0.93: QE TYR 52 + QG2 THR 56 OK 89 100 90 100 2.7-5.8 2.2/248=63, 2087/2078=53, 400/827=45, 6.6/1775=42...(11) QE TYR 52 + QG2 THR 356 OK 35 100 35 100 3.5-9.3 47/3.2=93, ~44=65, 235/5.3=60, 2.2/248=23...(11) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.30: HE22 GLN 64 + QG2 THR 56 OK 30 99 30 99 3.5-6.8 928=93, 1.7/919=75, 2237/2229=30, 924/2236=11 HZ PHE 92 - QG2 THR 356 far 10 65 15 - 1.6-10.1 HZ PHE 92 - QG2 THR 56 far 2 65 3 - 4.6-10.1 HE22 GLN 64 - QG2 THR 356 far 0 99 0 - 6.1-15.3 Violated in 17 structures by 1.04 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 5 assignments used, quality = 0.00: H ARG 103 + QG2 THR 356 far 0 97 0 - 5.4-14.7 H ILE 100 + QG2 THR 356 far 0 90 0 - 6.0-13.0 QE PHE 47 + QG2 THR 356 far 0 76 0 - 8.2-13.5 H ILE 100 + QG2 THR 56 far 0 90 0 - 8.3-12.7 QE PHE 47 + QG2 THR 56 far 0 76 0 - 8.5-12.8 Violated in 19 structures by 3.23 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 64 + QG2 THR 56 poor 15 76 20 - 3.0-5.9 HE21 GLN 64 + QG2 THR 356 far 0 76 0 - 6.3-14.0 Violated in 18 structures by 1.22 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 8 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.7-3.8 4.0=78, 3.0/704=65, 2119/2.1=61, ~110=34...(12) H HIS 51 - QG2 THR 56 poor 17 83 20 - 3.2-8.4 H ALA 117 - QG2 THR 356 poor 15 92 30 53 1.0-11.8 1292/2236=34, 1290/2231=28, 3.0/704=2 H HIS 51 - QG2 THR 356 far 4 83 5 - 3.6-13.4 H THR 56 - QG2 THR 356 far 0 60 0 - 4.0-14.2 H ALA 63 - QG2 THR 56 far 0 89 0 - 5.1-7.8 H ALA 117 - QG2 THR 56 far 0 92 0 - 6.2-12.4 H ALA 63 - QG2 THR 356 far 0 89 0 - 7.5-10.7 Violated in 5 structures by 0.03 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: H LEU 62 + QG2 THR 56 far 7 90 8 - 4.3-7.7 HE1 HIS 51 + QG2 THR 56 far 6 78 8 - 4.6-8.6 HE1 HIS 51 + QG2 THR 356 far 4 78 5 - 4.9-15.4 H GLN 64 + QG2 THR 56 far 0 99 0 - 5.4-9.5 H LEU 93 + QG2 THR 356 far 0 100 0 - 5.5-11.8 H LEU 62 + QG2 THR 356 far 0 90 0 - 6.4-9.3 H GLN 64 + QG2 THR 356 far 0 99 0 - 7.7-12.9 H LEU 93 + QG2 THR 56 far 0 100 0 - 8.0-12.6 Violated in 11 structures by 0.26 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 1 out of 4 assignments used, quality = 0.89: H GLU 53 + QG2 THR 56 OK 89 95 100 94 1.7-4.3 2093/2078=54, 4.0/2081=46, 150/248=33, 159/827=27...(9) H GLU 54 - QG2 THR 56 poor 20 100 20 - 3.9-6.5 H GLU 53 - QG2 THR 356 far 12 95 13 - 2.2-12.6 H GLU 54 - QG2 THR 356 far 10 100 10 - 4.8-14.2 Violated in 0 structures by 0.00 A. Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 5.04 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.96: H GLU 60 + QG2 THR 56 OK 96 99 98 100 1.6-5.1 865=96, 172/894=77, 2251/2233=71, 2250/2236=69...(9) H GLU 60 - QG2 THR 356 far 7 99 8 - 4.0-8.9 H GLN 105 - QG2 THR 356 far 0 98 0 - 5.5-15.3 Violated in 4 structures by 0.05 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 43 99 48 91 1.2-4.4 1930=30, 3115/4271=29, 2997/3067=28, 4278/3132=15...(27) ?HB3 LEU 73 + QD2 LEU 73 OK 22 39 100 57 2.0-3.1 195/198=11, 261/262=11, 1915/2.1=10, 755/1789=8...(12) ?HB3 LEU 73 - QD2 LEU 373 far 3 39 8 - 2.9-7.8 HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 6.8-10.4 HB3 ARG 44 - QD2 LEU 373 far 0 96 0 - 7.6-13.4 QD2 LEU 62 - QD2 LEU 373 far 0 100 0 - 7.9-11.7 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 7.9-12.2 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 2.0-3.1 1896/2.1=74, 1911/3.1=68, 1894=66, 1895/2.1=61...(21) QD2 LEU 87 + QD2 LEU 373 OK 67 87 78 100 1.6-5.3 4229/2.1=69, 4223/2.1=53, 4222=47, 2.1/4271=46...(22) QD2 LEU 87 + QD2 LEU 73 OK 62 87 73 98 1.3-5.1 ~3115=40, 2.1/3133=37, 2.1/3132=26, 3134=26...(26) ?HB3 LEU 73 - QD2 LEU 373 far 17 100 18 - 2.9-7.8 QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 6.6-9.8 QD2 LEU 68 - QD2 LEU 373 far 0 91 0 - 7.0-9.6 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.9-11.2 HG LEU 65 - QD2 LEU 373 far 0 99 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 1 out of 6 assignments used, quality = 0.32: ?HB3 LEU 73 + QD2 LEU 73 OK 32 87 100 37 2.0-3.1 191/198=11, 998/5.0=10, 853/2.1=9, 1920/2.1=4...(7) ?HB3 LEU 73 - QD2 LEU 373 poor 19 87 23 - 2.9-7.8 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 7.0-12.6 HB3 LEU 62 - QD2 LEU 373 far 0 93 0 - 8.5-12.9 HB3 LEU 62 - QD2 LEU 73 far 0 93 0 - 9.2-12.4 HG3 GLN 91 - QD2 LEU 373 far 0 77 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 3 out of 16 assignments used, quality = 0.94: QB LEU 84 + QD2 LEU 73 OK 81 87 93 100 1.1-3.5 2.3/3067=49, 4247/3.1=34, 2998/4187=29, 2938=29...(35) QE MET 83 + QD2 LEU 73 OK 60 100 60 100 1.5-4.1 4122/2.1=80, 2937=71, 1635/2.1=57, 4123/3.1=47...(24) QB LEU 84 + QD2 LEU 373 OK 27 87 33 94 2.2-6.6 2.3/3067=51, ~4312=37, 3117/4271=20, 2938=20...(21) HG2 ARG 70 - QD2 LEU 373 poor 16 62 48 54 1.3-4.5 2574/3067=12, 3.0/1783=10, 2574/4271=9, ~1922=6...(15) HG2 ARG 70 - QD2 LEU 73 poor 9 62 35 42 1.7-5.1 2574/3067=13, 3659/5.0=10, 2574/3133=7, 8.1/1341=6...(10) HB2 LEU 86 - QD2 LEU 73 far 0 98 0 - 4.2-6.7 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 4.4-6.8 QE MET 83 - QD2 LEU 373 far 0 100 0 - 4.6-7.7 HB2 LEU 86 - QD2 LEU 373 far 0 98 0 - 5.1-10.3 HB3 ARG 74 - QD2 LEU 373 far 0 70 0 - 5.4-8.3 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 5.9-9.5 HG2 ARG 78 - QD2 LEU 373 far 0 99 0 - 7.4-12.2 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 8.7-10.3 HB2 LEU 62 - QD2 LEU 373 far 0 81 0 - 9.1-13.9 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 9.3-11.4 HB2 LEU 62 - QD2 LEU 73 far 0 81 0 - 9.8-13.7 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): 3 out of 4 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.6-4.1 4.1=100 HD2 ARG 70 + QD2 LEU 373 OK 40 99 45 89 1.2-6.0 ~2582=26, 2601/207=23, 1922/2.1=20, 2606/5.2=19...(21) HD2 ARG 70 + QD2 LEU 73 OK 21 99 35 61 1.5-6.2 2570/3067=16, 2570/4186=11, 2601/207=9, 2606/5.0=9...(15) HA LEU 73 - QD2 LEU 373 far 0 100 0 - 5.1-8.8 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 = 0.55: HA MET 83 + QD2 LEU 73 OK 55 92 60 100 2.9-5.1 2973=91, 3.0/2964=42, 3.0/2970=41, 4130/2937=36...(19) HA MET 83 - QD2 LEU 373 far 2 92 3 - 4.1-10.2 HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 8.0-10.9 Violated in 6 structures by 0.13 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 1 out of 7 assignments used, quality = 0.27: HA GLU 67 + QD2 LEU 373 OK 27 99 50 54 4.3-6.8 3008/2938=40, 2593/1783=15, 138/198=9 HA LEU 86 - QD2 LEU 73 far 13 89 15 - 5.1-6.9 HA GLU 67 - QD2 LEU 73 far 0 99 0 - 6.0-8.3 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 6.5-9.7 HA LEU 86 - QD2 LEU 373 far 0 89 0 - 6.8-10.7 HA GLU 76 - QD2 LEU 373 far 0 93 0 - 8.1-10.2 HA3 GLY 39 - QD2 LEU 73 far 0 99 0 - 9.9-12.2 Violated in 13 structures by 0.47 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 5.14 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.70: H LEU 86 + QD2 LEU 73 OK 70 72 98 100 3.3-4.7 1101=73, 3.9/3065=68, 4.6/1102=56, 382/1784=54...(12) H LEU 86 - QD2 LEU 373 far 0 72 0 - 5.5-9.0 HD1 TRP 72 - QD2 LEU 73 far 0 96 0 - 5.7-6.9 HZ PHE 47 - QD2 LEU 73 far 0 92 0 - 5.8-8.9 HD1 TRP 72 - QD2 LEU 373 far 0 96 0 - 6.9-10.7 HZ PHE 47 - QD2 LEU 373 far 0 92 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 10 assignments used, quality = 0.99: HZ2 TRP 72 + QD2 LEU 73 OK 96 99 98 100 2.9-4.6 198=86, 2.5/207=61, 2.8/1791=44, 195/2.1=42...(24) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 1.7-4.0 2.5/198=66, 2.4/218=60, 207=54, 5.0/1791=31...(28) H TRP 72 - QD2 LEU 73 poor 19 70 28 - 3.8-5.3 HH2 TRP 72 - QD2 LEU 373 poor 18 64 28 - 1.6-7.3 HZ2 TRP 72 - QD2 LEU 373 poor 17 99 28 63 3.3-9.2 198=13, 2.5/207=13, 192/4222=12, 195/1930=11...(11) H TRP 72 - QD2 LEU 373 far 2 70 3 - 4.6-7.3 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.5-7.8 H GLU 67 - QD2 LEU 373 far 0 87 0 - 5.7-7.4 H GLU 67 - QD2 LEU 73 far 0 87 0 - 6.8-9.7 QE PHE 47 - QD2 LEU 373 far 0 100 0 - 6.8-9.6 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 = 0.90: H LEU 87 + QD2 LEU 73 OK 90 100 90 100 2.8-5.4 1102=100, 1103/2.1=74, 1108/3065=57, 359/1101=56...(12) H LEU 87 - QD2 LEU 373 far 7 100 8 - 4.6-7.7 H ARG 46 - QD2 LEU 73 far 0 67 0 - 9.8-13.1 Violated in 4 structures by 0.11 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 4.42 A increased from 3.93 A): 1 out of 4 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 2.9-4.5 106=97, 1928/2.1=76, 753/3.1=74, 1936/2.1=73...(25) H LEU 73 - QD2 LEU 373 far 10 99 10 - 3.9-7.8 H ARG 78 - QD2 LEU 73 far 1 59 3 - 4.7-7.8 H ARG 78 - QD2 LEU 373 far 0 59 0 - 7.5-10.3 Violated in 4 structures by 0.01 A. Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 2 out of 3 assignments used, quality = 1.00: H ARG 74 + QD2 LEU 73 OK 99 99 100 100 2.5-4.3 5.0=100 H ARG 74 + QD2 LEU 373 OK 28 99 35 79 2.7-6.7 1929/2.1=31, 5.0/1930=28, 1001=18, 305/8.8=10...(12) H ARG 48 - QD2 LEU 73 far 0 87 0 - 9.4-12.5 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 = 0.91: HE1 TRP 72 + QD2 LEU 73 OK 91 98 93 100 4.1-5.8 262=99, 2.8/198=81, 5.0/207=55, 5.9/218=45...(17) HE1 TRP 72 - QD2 LEU 373 far 7 98 8 - 5.7-10.6 Violated in 4 structures by 0.04 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 6 assignments used, quality = 0.97: H ALA 42 + QB ALA 42 OK 93 100 100 93 2.0-2.2 700=87, 4.6/698=15, 701/5.7=10, ~700=10...(8) H ALA 43 + QB ALA 42 OK 62 78 100 79 2.2-2.8 3.5=46, 4.6/700=18, 1654/4.6=15, 699/2.1=11...(10) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.6-10.3 H VAL 119 - QB ALA 402 far 0 43 0 - 6.9-19.1 H VAL 119 - QB ALA 102 far 0 43 0 - 8.2-11.7 HE21 GLN 71 - QB ALA 342 far 0 89 0 - 9.2-19.7 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.52 A increased from 4.01 A): 1 out of 7 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 3.8-4.5 457/2.9=79, 5.3=63, 1134/5.6=44, 3438/3448=44...(18) H GLY 127 - QB ALA 102 far 1 52 3 - 3.5-16.8 H GLY 127 - QB ALA 402 far 0 52 0 - 6.9-26.4 H ALA 116 - QB ALA 402 far 0 67 0 - 8.5-18.4 H LEU 68 - QB ALA 42 far 0 100 0 - 8.9-11.1 H GLN 59 - QB ALA 402 far 0 52 0 - 9.2-14.6 H ALA 116 - QB ALA 102 far 0 67 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.2-2.9 242=97, 230/2.9=52, 3.0/3558=37, 244/5.0=20...(17) H ILE 100 - QB ALA 102 far 0 100 0 - 4.2-5.2 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.4-9.1 H TRP 72 - QB ALA 42 far 0 47 0 - 7.6-9.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.6-10.9 H ARG 103 - QB ALA 402 far 0 97 0 - 9.2-23.5 H GLU 67 - QB ALA 342 far 0 47 0 - 9.3-17.3 H ILE 100 - QB ALA 402 far 0 100 0 - 9.7-21.0 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 4 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.1-2.3 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-5.2 H GLY 106 - QB ALA 102 far 0 76 0 - 5.1-6.0 H GLY 106 - QB ALA 402 far 0 76 0 - 6.7-26.3 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.72 A increased from 4.20 A): 1 out of 12 assignments used, quality = 0.64: HB2 PRO 98 + QB ALA 102 OK 64 81 90 88 2.1-5.0 2.3/3448=71, ~3437=42, ~484=20, 5.5/440=10 QG GLN 105 - QB ALA 102 poor 18 78 23 - 3.4-5.8 HG2 GLN 101 - QB ALA 102 far 7 100 8 - 3.8-6.2 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 7.2-25.5 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 7.4-15.4 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 7.5-23.1 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 7.8-19.3 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.4-19.1 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.0-14.2 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.3-24.2 HG3 GLU 60 - QB ALA 402 far 0 73 0 - 9.4-16.4 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.8-13.3 Violated in 1 structures by 0.01 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.95 A increased from 4.40 A): 2 out of 13 assignments used, quality = 0.93: QD ARG 46 + QB ALA 42 OK 84 99 98 87 3.4-5.2 694/3.5=52, 1580/4.5=44, 712/6.0=21, 1580/2.1=21 QD ARG 103 + QB ALA 102 OK 54 66 83 99 2.5-5.7 3560/242=72, 3552/3558=70, 6.4=46, 729/6.2=32...(8) QD ARG 124 - QB ALA 102 far 1 38 3 - 4.7-14.5 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 6.9-7.9 QD ARG 103 - QB ALA 402 far 0 66 0 - 7.2-22.0 QD ARG 124 - QB ALA 402 far 0 38 0 - 7.7-22.0 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.7-10.5 HD2 ARG 70 - QB ALA 342 far 0 85 0 - 8.2-13.7 HD2 ARG 108 - QB ALA 402 far 0 42 0 - 8.7-30.0 HA LEU 73 - QB ALA 42 far 0 96 0 - 8.7-10.4 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 9.3-13.5 HB2 PHE 50 - QB ALA 102 far 0 60 0 - 10.0-15.4 HD3 PRO 97 - QB ALA 402 far 0 61 0 - 10.0-18.9 Violated in 0 structures by 0.00 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 10 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.9 3.6=100 HG3 ARG 70 - HD3 ARG 344 far 10 100 10 - 4.5-11.3 ?HB3 LEU 73 - HD3 ARG 44 far 7 58 13 - 4.6-6.9 HB3 LEU 68 - HD3 ARG 44 far 7 92 8 - 4.4-8.1 HB3 LEU 68 - HD3 ARG 344 far 0 92 0 - 5.6-17.4 QB ALA 63 - HD3 ARG 344 far 0 85 0 - 7.2-10.8 HG3 ARG 70 - HD3 ARG 44 far 0 100 0 - 8.1-10.9 QB ALA 63 - HD3 ARG 44 far 0 85 0 - 9.3-14.4 HB2 ARG 44 - HD3 ARG 344 far 0 63 0 - 9.8-20.8 Violated in 0 structures by 0.00 A. Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 1 out of 6 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.2-2.9 3.0=100 ?HB3 LEU 73 - HD3 ARG 44 far 6 85 8 - 4.6-6.9 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 5.5-9.7 HG2 ARG 44 - HD3 ARG 344 far 0 95 0 - 8.3-19.4 QD2 LEU 65 - HD3 ARG 344 far 0 85 0 - 8.5-13.9 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 2.7-4.1 3.6=100 ?HB3 LEU 73 - HD3 ARG 44 far 6 39 15 - 4.6-6.9 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 5.6-7.9 QD1 LEU 73 - HD3 ARG 344 far 0 100 0 - 7.2-10.9 QD2 LEU 62 - HD3 ARG 44 far 0 99 0 - 8.3-13.8 HB3 ARG 44 - HD3 ARG 344 far 0 92 0 - 8.4-21.6 QD2 LEU 62 - HD3 ARG 344 far 0 99 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 1 out of 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 far 0 100 0 - 8.4-20.2 Violated in 0 structures by 0.00 A. Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 1 out of 8 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 HD3 ARG 70 - HD3 ARG 344 far 5 60 8 - 2.3-9.7 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 7.7-10.8 HD2 ARG 44 - HD3 ARG 344 far 0 97 0 - 7.8-20.0 HD3 ARG 70 - HD3 ARG 44 far 0 60 0 - 7.9-12.5 HD3 PRO 75 - HD3 ARG 44 far 0 92 0 - 8.1-11.5 QD ARG 74 - HD3 ARG 344 far 0 100 0 - 9.1-15.7 HD3 PRO 75 - HD3 ARG 344 far 0 92 0 - 9.9-12.9 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 6 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 14 92 15 - 3.5-6.5 HB2 CYS 69 - HD2 ARG 344 far 0 92 0 - 6.9-15.5 HD3 ARG 44 - HD2 ARG 344 far 0 99 0 - 7.8-20.0 HG2 MET 83 - HD2 ARG 44 far 0 81 0 - 8.5-12.9 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 8.6-12.0 Violated in 0 structures by 0.00 A. Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 1 out of 10 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 1.9-3.0 3.6=100 HB3 LEU 68 - HD2 ARG 44 far 2 96 3 - 4.3-8.6 HB3 LEU 68 - HD2 ARG 344 far 0 96 0 - 5.1-17.8 HG3 ARG 70 - HD2 ARG 344 far 0 100 0 - 5.8-11.9 QB ALA 63 - HD2 ARG 344 far 0 78 0 - 7.2-10.2 HG3 ARG 70 - HD2 ARG 44 far 0 100 0 - 8.8-11.9 QB ALA 63 - HD2 ARG 44 far 0 78 0 - 9.2-13.4 HB2 ARG 44 - HD2 ARG 344 far 0 71 0 - 9.6-21.4 Violated in 0 structures by 0.00 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 6 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 QD1 LEU 73 - HB2 ARG 44 far 0 87 0 - 7.0-10.1 QD2 LEU 62 - HB2 ARG 44 far 0 95 0 - 7.7-12.1 QD2 LEU 62 - HB2 ARG 344 far 0 95 0 - 8.8-15.0 QD1 LEU 73 - HB2 ARG 344 far 0 87 0 - 9.6-12.9 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 5 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QB PRO 40 - HB2 ARG 44 far 2 100 3 - 5.1-7.7 HB3 TRP 72 - HB2 ARG 44 far 2 68 3 - 5.0-7.8 HG2 GLN 64 - HB2 ARG 344 far 0 97 0 - 8.4-16.9 HA ARG 44 - HB2 ARG 344 far 0 100 0 - 9.3-21.8 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 6 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 1.9-3.0 3.6=100 HD3 ARG 70 - HB2 ARG 344 far 0 63 0 - 5.7-12.5 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 9.6-12.5 HD2 ARG 44 - HB2 ARG 344 far 0 98 0 - 9.6-21.4 HD3 ARG 70 - HB2 ARG 44 far 0 63 0 - 9.7-14.3 HD3 PRO 75 - HB2 ARG 44 far 0 93 0 - 9.8-14.2 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 5 assignments used, quality = 0.96: HB3 PHE 47 + HA ARG 44 OK 96 100 98 99 1.8-5.2 1.8/1810=55, 4.1/1846=53, 4.4/1843=51, 4.1/745=44...(11) HD3 ARG 66 - HA ARG 344 far 12 99 13 - 3.5-12.9 HD3 ARG 66 - HA ARG 44 far 0 99 0 - 7.5-12.4 HB3 PHE 47 - HA ARG 344 far 0 100 0 - 8.1-19.9 HB3 PHE 92 - HA ARG 44 far 0 83 0 - 9.3-13.1 Violated in 1 structures by 0.02 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 5.50 A increased from 4.70 A): 2 out of 4 assignments used, quality = 0.94: HB2 PHE 47 + HA ARG 44 OK 92 99 93 100 1.7-6.0 1.8/1809=90, 674/1846=63, 4.4/1843=60, 4.1/745=51...(8) QD ARG 46 + HA ARG 44 OK 25 71 38 96 4.9-6.5 5.3/663=55, 5.8/1846=46, 712/3.0=37, 7.7/1809=31...(9) HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.4-10.9 HB2 PHE 47 - HA ARG 344 far 0 99 0 - 8.8-19.2 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 4 89 5 - 3.9-8.3 HB3 LEU 68 - HB3 ARG 344 far 0 89 0 - 7.9-20.9 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 4 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 TRP 72 - HB3 ARG 44 far 3 68 5 - 4.6-8.1 QB PRO 40 - HB3 ARG 44 far 0 100 0 - 5.2-8.0 HG2 GLN 64 - HB3 ARG 344 far 0 97 0 - 8.9-17.4 Violated in 0 structures by 0.00 A. Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 1 out of 5 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.7-4.1 3.6=100 HB2 CYS 69 - HB3 ARG 44 poor 18 92 20 - 4.4-8.5 HB2 CYS 69 - HB3 ARG 344 far 0 92 0 - 6.8-17.2 HB3 PHE 50 - HB3 ARG 44 far 0 100 0 - 7.8-12.1 HD3 ARG 44 - HB3 ARG 344 far 0 99 0 - 8.4-21.6 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 - HD2 ARG 44 far 4 84 5 - 5.0-7.9 QD2 LEU 65 - HD2 ARG 44 far 2 99 3 - 5.3-9.8 QD2 LEU 65 - HD2 ARG 344 far 0 99 0 - 7.8-13.3 HG2 ARG 44 - HD2 ARG 344 far 0 100 0 - 9.0-19.9 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 2.3-3.0 3.0=100 HG3 ARG 44 - HD2 ARG 344 far 0 99 0 - 8.6-21.1 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 12 assignments used, quality = 0.00: HB2 LEU 86 - HD2 ARG 44 lone 4 85 35 14 1.9-9.9 ~3058=10, 3074/1838=5 HB2 LEU 45 - HD2 ARG 44 far 0 97 0 - 5.9-8.0 HG2 ARG 70 - HD2 ARG 344 far 0 100 0 - 6.1-12.7 HG LEU 89 - HD2 ARG 44 far 0 93 0 - 6.5-11.2 QB LEU 84 - HD2 ARG 344 far 0 97 0 - 7.4-11.2 QE MET 83 - HD2 ARG 44 far 0 63 0 - 7.6-10.4 QB LEU 84 - HD2 ARG 44 far 0 97 0 - 8.0-10.3 HG2 ARG 70 - HD2 ARG 44 far 0 100 0 - 8.3-11.2 HB2 LEU 86 - HD2 ARG 344 far 0 85 0 - 8.6-19.4 HB2 LEU 62 - HD2 ARG 44 far 0 99 0 - 8.9-14.4 Violated in 13 structures by 0.70 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 7 assignments used, quality = 0.00: QB ARG 70 + HD2 ARG 344 far 2 100 3 - 4.4-11.4 QB ARG 70 + HD2 ARG 44 far 0 100 0 - 6.1-9.6 QG PRO 75 + HD2 ARG 44 far 0 97 0 - 7.0-13.4 QB GLU 76 + HD2 ARG 44 far 0 93 0 - 7.4-16.5 HG LEU 93 + HD2 ARG 44 far 0 83 0 - 8.6-16.3 QG PRO 75 + HD2 ARG 344 far 0 97 0 - 8.8-12.5 QB GLN 82 + HD2 ARG 44 far 0 78 0 - 8.9-13.9 Violated in 19 structures by 1.65 A. Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 67 - HD3 ARG 344 lone 0 87 28 1 2.3-13.9 HB2 LEU 89 - HD3 ARG 44 far 0 57 0 - 6.1-12.0 HG3 GLU 85 - HD3 ARG 44 far 0 76 0 - 6.6-11.2 HG3 GLU 67 - HD3 ARG 44 far 0 87 0 - 6.9-12.2 HB2 MET 83 - HD3 ARG 44 far 0 90 0 - 7.2-10.6 Violated in 9 structures by 0.77 A. Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 7 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-2.9 2.9=100 QD1 LEU 73 - HG3 ARG 44 far 0 73 0 - 6.7-9.3 QD1 LEU 73 - HG3 ARG 344 far 0 73 0 - 8.2-12.1 QD2 LEU 62 - HG3 ARG 344 far 0 85 0 - 8.8-15.9 QD2 LEU 62 - HG3 ARG 44 far 0 85 0 - 9.6-13.0 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 5 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 6.0-10.9 QD2 LEU 65 - HG3 ARG 344 far 0 95 0 - 7.4-14.8 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 5 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.2-2.9 2.9=100 HB3 LEU 68 - HG3 ARG 44 far 11 89 13 - 4.1-8.3 HB3 LEU 68 - HG3 ARG 344 far 0 89 0 - 7.4-19.3 Violated in 0 structures by 0.00 A. Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 1 out of 12 assignments used, quality = 0.83: QB ALA 43 + HG3 ARG 44 OK 83 85 100 98 3.5-5.2 3.6/707=69, 6.6=50, 1825/2.9=47, 1629/4.0=33...(8) QG ARG 66 - HG3 ARG 344 far 12 100 13 - 3.5-12.3 QG ARG 48 - HG3 ARG 44 far 9 63 15 - 3.0-8.1 HG LEU 45 - HG3 ARG 44 far 4 71 5 - 5.0-9.0 QG ARG 66 - HG3 ARG 44 far 0 100 0 - 6.9-12.1 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 7.6-11.3 QB ALA 43 - HG3 ARG 344 far 0 85 0 - 8.5-17.2 QG ARG 48 - HG3 ARG 344 far 0 63 0 - 9.0-22.9 QG ARG 74 - HG3 ARG 344 far 0 100 0 - 9.2-15.1 QB ALA 95 - HG3 ARG 44 far 0 78 0 - 9.8-13.3 Violated in 4 structures by 0.02 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.32 A increased from 5.01 A): 2 out of 10 assignments used, quality = 0.99: QB ALA 43 + HB3 ARG 44 OK 99 99 100 100 4.2-5.3 716/3.8=87, 5.8=78, 1824/2.9=65, 1629/3.0=46...(7) HG LEU 45 + HB3 ARG 44 OK 24 95 30 85 4.3-7.8 1949/4.6=60, 758/6.5=42, 8.3=26, 666/7.5=8 QG ARG 48 - HB3 ARG 44 lone 6 90 48 13 3.0-6.7 748/6.5=12 QG ARG 66 - HB3 ARG 344 far 5 97 5 - 3.5-13.0 QG ARG 66 - HB3 ARG 44 far 0 97 0 - 7.3-12.6 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 9.2-11.5 QB ALA 43 - HB3 ARG 344 far 0 99 0 - 9.3-18.7 QB ALA 95 - HB3 ARG 44 far 0 97 0 - 9.4-12.5 QG ARG 48 - HB3 ARG 344 far 0 90 0 - 9.9-23.6 Violated in 0 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 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 far 11 92 13 - 4.7-7.3 HB2 CYS 69 - HG3 ARG 344 far 0 92 0 - 7.0-16.0 HD3 ARG 44 - HG3 ARG 344 far 0 99 0 - 8.4-20.2 HG2 MET 83 - HG3 ARG 44 far 0 81 0 - 8.7-13.4 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 8.8-13.1 Violated in 0 structures by 0.00 A. Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 3 out of 5 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.0-4.0 4.0=100 HB3 TRP 72 + HG3 ARG 44 OK 26 68 53 72 2.8-6.3 5.3/263=39, 2643/4.9=28, 2633/6.6=24, 1830/1.8=12 QB PRO 40 + HG3 ARG 44 OK 23 100 70 33 3.4-6.6 251/263=20, 695/7.7=9, 1830/1.8=7 HG2 GLN 64 - HG3 ARG 344 far 0 97 0 - 8.3-17.3 HA ARG 44 - HG3 ARG 344 far 0 100 0 - 9.6-21.1 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 6 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 70 - HG3 ARG 344 far 6 78 8 - 4.0-11.1 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.3-11.7 HD3 PRO 75 - HG3 ARG 44 far 0 99 0 - 7.7-13.2 HD3 ARG 70 - HG3 ARG 44 far 0 78 0 - 8.3-13.7 HD2 ARG 44 - HG3 ARG 344 far 0 100 0 - 8.6-21.1 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.6 4.0=100 HB3 TRP 72 - HG2 ARG 44 poor 19 68 50 55 3.2-6.6 2643/4.9=27, 2633/6.6=23, 1827/1.8=14, 695/7.7=6 QB PRO 40 - HG2 ARG 44 poor 11 100 55 21 3.3-6.8 1827/1.8=12, 695/7.7=9 HG2 GLN 64 - HG2 ARG 344 far 0 97 0 - 8.6-16.6 HA ARG 44 - HG2 ARG 344 far 0 100 0 - 9.5-20.3 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 HB2 CYS 69 - HG2 ARG 44 far 10 98 10 - 4.2-6.6 HB2 CYS 69 - HG2 ARG 344 far 0 98 0 - 6.8-15.9 HD3 ARG 44 - HG2 ARG 344 far 0 100 0 - 8.3-19.4 HG2 MET 83 - HG2 ARG 44 far 0 92 0 - 9.0-13.6 HB3 ASP 37 - HG2 ARG 44 far 0 60 0 - 9.8-15.0 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.8-12.9 Violated in 0 structures by 0.00 A. Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 2 out of 5 assignments used, quality = 0.80: HD1 TRP 72 + HD3 ARG 44 OK 64 68 95 98 1.7-5.9 2.6/1836=76, 648/2.9=56, ~263=47, 5.0/186=33...(7) HZ PHE 47 + HD3 ARG 44 OK 45 76 70 86 2.3-7.1 1842/1149=57, 2.2/312=34, ~1838=24, ~319=20 H LEU 86 - HD3 ARG 44 poor 5 95 28 20 4.9-8.5 3080/3058=19 HZ PHE 47 - HD3 ARG 344 far 0 76 0 - 7.6-17.6 HD1 TRP 72 - HD3 ARG 344 far 0 68 0 - 9.3-20.1 Violated in 0 structures by 0.00 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 3 out of 8 assignments used, quality = 0.96: HZ2 TRP 72 + HD3 ARG 44 OK 86 87 100 99 2.4-5.0 185/1.8=81, 2.8/1836=59, 186=50, ~263=35...(8) QE PHE 47 + HD3 ARG 44 OK 57 93 68 91 2.1-5.5 ~1837=48, 312=35, 1838/1.8=26, 2.2/1832=25...(8) HH2 TRP 72 + HD3 ARG 44 OK 28 92 33 94 3.4-7.0 ~185=62, 2.5/186=42, 5.0/1836=41, ~1838=19...(8) H GLU 67 - HD3 ARG 344 poor 20 100 20 - 3.3-12.6 HZ2 TRP 72 - HD3 ARG 344 far 2 87 3 - 5.1-17.2 H GLU 67 - HD3 ARG 44 far 0 100 0 - 6.3-11.6 HH2 TRP 72 - HD3 ARG 344 far 0 92 0 - 6.3-14.7 QE PHE 47 - HD3 ARG 344 far 0 93 0 - 7.1-15.3 Violated in 0 structures by 0.00 A. Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 1 out of 2 assignments used, quality = 0.71: H ARG 44 + HD3 ARG 44 OK 71 71 100 100 3.4-5.1 3.0/1149=83, 715/3.6=82, 5.8=79, 705/1.8=59...(12) H ARG 44 - HD3 ARG 344 far 0 71 0 - 9.8-20.9 Violated in 0 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 4 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.8 2.9=100 H LEU 65 - HD3 ARG 44 far 0 100 0 - 6.8-12.6 H LEU 65 - HD3 ARG 344 far 0 100 0 - 7.3-14.7 HE ARG 44 - HD3 ARG 344 far 0 100 0 - 7.8-18.4 Violated in 0 structures by 0.00 A. Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.96: HE1 TRP 72 + HD3 ARG 44 OK 96 97 100 100 1.8-4.1 ~185=69, 263/3.0=67, 256/3.6=64, 253=60...(12) HE1 TRP 72 - HD3 ARG 344 far 0 97 0 - 6.7-19.4 Violated in 0 structures by 0.00 A. Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.52: QD PHE 47 + HD2 ARG 44 OK 52 99 70 75 1.9-6.3 2.2/1838=31, ~312=27, ~1833=23, ~319=20 QD PHE 47 - HD2 ARG 344 far 0 99 0 - 6.0-15.7 Violated in 8 structures by 0.14 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.50 A increased from 5.11 A): 3 out of 8 assignments used, quality = 0.93: HZ2 TRP 72 + HD2 ARG 44 OK 69 87 80 99 2.0-6.3 185=72, ~1836=56, ~253=50, 186/1.8=47...(8) QE PHE 47 + HD2 ARG 44 OK 66 93 75 95 1.8-4.7 2.2/1837=78, 312/1.8=34, 319/3.0=27, 1843/5.2=27...(6) HH2 TRP 72 + HD2 ARG 44 OK 32 92 38 94 3.6-7.9 2.5/185=79, ~186=38, ~1833=33, 3074/1818=20 H GLU 67 - HD2 ARG 344 lone 0 100 25 1 3.7-12.6 HZ2 TRP 72 - HD2 ARG 344 far 0 87 0 - 6.4-18.0 H GLU 67 - HD2 ARG 44 far 0 100 0 - 6.7-11.8 HH2 TRP 72 - HD2 ARG 344 far 0 92 0 - 7.1-15.6 QE PHE 47 - HD2 ARG 344 far 0 93 0 - 7.2-15.0 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 2.3-2.9 2.9=100 H ARG 66 - HD2 ARG 44 far 0 60 0 - 5.7-11.0 H LEU 65 - HD2 ARG 344 far 0 87 0 - 6.5-15.4 H LEU 65 - HD2 ARG 44 far 0 87 0 - 6.8-12.0 H ARG 66 - HD2 ARG 344 far 0 60 0 - 6.9-13.9 HE ARG 44 - HD2 ARG 344 far 0 93 0 - 7.8-19.0 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 3 assignments used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.3-4.0 4.6=100 H LEU 93 - HB2 ARG 44 far 0 98 0 - 7.3-13.7 H GLN 64 - HB2 ARG 344 far 0 100 0 - 8.0-14.9 Violated in 0 structures by 0.00 A. Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H ARG 44 + HB2 ARG 44 OK 99 99 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 1 out of 5 assignments used, quality = 0.55: HZ PHE 47 + HA ARG 44 OK 55 92 63 96 3.2-5.8 2.2/1843=76, 5.8/1809=43, 5.8/1810=31, 8.2/1846=23...(7) HD1 TRP 72 - HA ARG 44 poor 20 87 23 - 4.6-7.2 H LEU 86 - HA ARG 44 far 0 100 0 - 8.1-11.5 HZ PHE 47 - HA ARG 344 far 0 92 0 - 9.2-17.9 HD1 TRP 72 - HA ARG 344 far 0 87 0 - 9.5-20.9 Violated in 3 structures by 0.06 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 1 out of 7 assignments used, quality = 0.70: QE PHE 47 + HA ARG 44 OK 70 97 73 99 1.9-4.0 2.2/1842=78, 4.4/1809=56, 4.4/1810=40, 6.5/1846=35...(9) H GLU 67 - HA ARG 344 poor 14 60 23 - 4.2-14.0 HZ2 TRP 72 - HA ARG 44 far 5 99 5 - 5.1-7.7 H TRP 72 - HA ARG 44 far 0 95 0 - 6.3-9.2 HZ2 TRP 72 - HA ARG 344 far 0 99 0 - 7.1-17.1 H GLU 67 - HA ARG 44 far 0 60 0 - 7.4-9.8 QE PHE 47 - HA ARG 344 far 0 97 0 - 7.8-15.6 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 4 assignments used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.3-3.6 3.6=100 H GLN 64 - HA ARG 344 far 0 100 0 - 7.8-14.8 H LEU 93 - HA ARG 44 far 0 98 0 - 8.6-14.0 H GLN 64 - HA ARG 44 far 0 100 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.89: H ARG 44 + HA ARG 44 OK 89 89 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 1 out of 2 assignments used, quality = 1.00: H PHE 47 + HA ARG 44 OK 100 100 100 100 2.7-3.9 676=76, 397/663=73, 4.1/1809=62, 132/745=50...(13) HE21 GLN 64 - HA ARG 344 far 0 100 0 - 9.2-16.8 Violated in 0 structures by 0.00 A. Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.99: H ARG 46 + HA ARG 44 OK 99 99 100 100 3.2-4.8 663=99, 126/3.6=92, 127/3.0=83, 397/1846=64...(18) 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 GLN 64 - HB3 ARG 344 far 0 76 0 - 8.4-16.5 H LEU 93 - HB3 ARG 44 far 0 63 0 - 8.6-13.1 H GLN 64 - HB3 ARG 44 far 0 76 0 - 9.0-15.7 Violated in 0 structures by 0.00 A. Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.1-3.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 1 out of 3 assignments used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 2.1-4.8 4.8=100 H LEU 93 - HG2 ARG 44 far 0 83 0 - 7.8-14.9 H GLN 64 - HG2 ARG 344 far 0 92 0 - 7.9-15.5 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 5.06 A increased from 4.76 A): 1 out of 12 assignments used, quality = 0.87: QD PHE 92 + HA LEU 62 OK 87 100 88 100 2.6-5.6 2402/2369=56, 2308/3.9=53, 186/3.0=53, 4.5/428=44...(18) QD PHE 92 - HA LEU 362 far 12 100 13 - 4.9-7.6 HE22 GLN 59 - HA LEU 362 far 0 99 0 - 5.9-11.1 H PHE 50 - HA LEU 62 far 0 71 0 - 6.1-8.9 H LEU 96 - HA LEU 62 far 0 92 0 - 6.2-9.4 HZ PHE 92 - HA LEU 362 far 0 63 0 - 6.2-11.9 HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.5-9.0 H LEU 96 - HA LEU 362 far 0 92 0 - 6.6-14.2 H PHE 50 - HA LEU 45 far 0 52 0 - 6.8-8.1 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.0-10.5 H PHE 50 - HA LEU 362 far 0 71 0 - 8.7-13.9 QD PHE 92 - HA LEU 45 far 0 83 0 - 9.4-14.0 Violated in 2 structures by 0.07 A. Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 2 out of 6 assignments used, quality = 0.99: H TRP 72 + HA LEU 73 OK 96 96 100 100 4.3-4.6 291/3.6=78, 315/3.0=74, 6.3=64, 229/6.1=54...(10) HZ2 TRP 72 + HA LEU 73 OK 78 99 80 99 4.5-5.7 198/4.1=68, 194/2.9=50, 195/4.1=45, 1935/4.3=29...(12) H TRP 72 - HA LEU 373 far 0 96 0 - 6.1-11.5 HZ2 TRP 72 - HA LEU 373 far 0 99 0 - 7.7-14.9 H GLU 67 - HA LEU 373 far 0 57 0 - 8.6-13.0 QE PHE 47 - HA LEU 73 far 0 97 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 73 - HA LEU 373 far 0 100 0 - 6.8-11.5 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 3.2-3.6 3.6=100 H ARG 74 - HA LEU 373 far 2 99 3 - 5.2-9.9 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 3 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.6-2.9 3.0=100 H GLU 114 - HA LEU 118 far 0 63 0 - 7.5-9.6 H LEU 118 - HA LEU 418 far 0 73 0 - 8.1-22.4 Violated in 0 structures by 0.00 A. Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 1 out of 6 assignments used, quality = 0.75: H GLY 121 + HA LEU 118 OK 75 78 100 96 2.9-3.9 619=77, 1320/4.5=23, 3909/3.0=23, 1318/4004=22...(9) H VAL 104 - HA LEU 418 far 2 78 3 - 3.3-22.9 H VAL 104 - HA LEU 118 far 0 78 0 - 6.0-9.2 H ALA 115 - HA LEU 118 far 0 100 0 - 6.8-8.1 H GLY 121 - HA LEU 418 far 0 78 0 - 8.7-22.4 H GLY 128 - HA LEU 118 far 0 100 0 - 9.3-20.7 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): 1 out of 2 assignments used, quality = 0.90: HE22 GLN 91 + HA GLN 91 OK 90 100 90 100 2.2-5.5 5.5=98, 1.7/1859=83, 446/1860=46, ~1155=45 HE22 GLN 91 - HA GLN 391 far 2 100 3 - 5.6-17.6 Violated in 0 structures by 0.00 A. Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.48 A increased from 5.15 A): 1 out of 6 assignments used, quality = 0.78: HE21 GLN 91 + HA GLN 91 OK 78 81 98 100 2.2-5.3 5.5=97, 1.7/1858=82, ~1155=45, 6.7/427=23...(7) HE21 GLN 91 - HA GLN 391 far 4 81 5 - 4.9-17.9 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 6.7-9.4 HE22 GLN 105 - HA GLN 91 far 0 100 0 - 7.0-10.3 HE22 GLN 101 - HA GLN 391 far 0 83 0 - 9.3-23.4 HE22 GLN 105 - HA GLN 391 far 0 100 0 - 9.7-25.4 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.50 A increased from 5.16 A): 1 out of 5 assignments used, quality = 0.37: H ALA 95 + HA GLN 91 OK 37 100 38 100 4.8-6.3 3.4/3220=87, 426/3.6=64, 449/5.4=59, 446/5.5=46...(11) H ALA 95 - HA GLN 391 far 0 100 0 - 5.8-18.5 HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.3-9.4 HE21 GLN 59 - HA GLN 391 far 0 100 0 - 7.5-14.3 HE21 GLN 101 - HA GLN 391 far 0 100 0 - 9.1-22.3 Violated in 16 structures by 0.31 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 5.30 A increased from 4.24 A): 2 out of 7 assignments used, quality = 0.96: H GLY 94 + HA GLN 91 OK 90 100 90 100 3.3-4.9 2.9/3220=90, 430/3.6=67, 431/1860=63, 438/1863=56...(12) H GLU 90 + HA GLN 91 OK 60 63 98 98 4.5-5.4 403/3.0=58, 6.4=58, ~1157=49, 406/3.6=42...(7) H GLY 94 - HA GLN 391 far 3 100 3 - 5.5-20.1 H GLU 90 - HA GLN 391 far 2 63 3 - 4.2-18.1 H ALA 61 - HA GLN 391 far 0 93 0 - 6.4-13.0 H ALA 61 - HA GLN 91 far 0 93 0 - 8.3-13.2 H ALA 117 - HA GLN 391 far 0 92 0 - 8.8-18.4 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 5 assignments used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.5-2.9 3.0=100 H GLN 91 - HA GLN 391 far 2 93 3 - 3.8-17.4 H ALA 115 - HA GLN 391 far 0 92 0 - 5.8-19.0 H ARG 70 - HA GLN 91 far 0 57 0 - 9.4-13.1 H VAL 119 - HA GLN 391 far 0 60 0 - 9.8-21.1 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.50 A increased from 5.27 A): 1 out of 7 assignments used, quality = 0.76: H LEU 93 + HA GLN 91 OK 76 92 83 100 3.9-5.4 421/3.6=79, 5.9/3220=55, 444/5.9=54, 6.9=51...(12) H LEU 62 - HA GLN 391 far 17 100 18 - 4.4-12.8 H LEU 93 - HA GLN 391 far 9 92 10 - 4.7-18.7 H LEU 45 - HA GLN 91 far 5 99 5 - 5.5-10.4 H LEU 62 - HA GLN 91 far 0 100 0 - 6.1-10.4 H GLN 64 - HA GLN 391 far 0 97 0 - 6.4-11.7 H GLN 64 - HA GLN 91 far 0 97 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 2 out of 6 assignments used, quality = 0.95: QD PHE 92 + HA LEU 93 OK 93 93 100 100 2.1-3.9 3289/881=68, 440/2.9=66, 3284/389=51, 148/3261=44...(18) H LEU 96 + HA LEU 93 OK 22 100 25 90 3.5-5.9 1188/3261=49, 1189/3260=37, 461/5.3=25, 432/3.6=22...(8) HE22 GLN 59 - HA LEU 393 poor 20 87 23 - 2.8-11.0 H LEU 96 - HA LEU 393 far 2 100 3 - 3.3-18.2 QD PHE 92 - HA LEU 393 far 2 93 3 - 3.6-14.0 HE22 GLN 59 - HA LEU 93 far 0 87 0 - 7.0-14.7 Violated in 0 structures by 0.00 A. Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 2 out of 8 assignments used, quality = 0.99: H ALA 95 + HA LEU 93 OK 97 100 98 100 3.2-5.0 431/3.6=89, 439/2.9=62, 1113/3332=52, 449/5.3=52...(18) HE21 GLN 101 + HA LEU 93 OK 73 100 75 97 2.0-6.3 1199/2.9=62, 1201/3261=62, 1202/3260=40, 455/5.3=27...(8) HE21 GLN 59 - HA LEU 393 poor 5 100 25 21 2.9-10.0 3355/3332=15, 4163/7.3=5, 3291/881=1 H ALA 95 - HA LEU 393 far 2 100 3 - 3.7-18.0 HE21 GLN 101 - HA LEU 393 far 2 100 3 - 5.2-20.4 HE21 GLN 59 - HA LEU 93 far 0 100 0 - 7.2-15.7 H GLY 57 - HA LEU 393 far 0 100 0 - 7.6-12.8 H GLY 57 - HA LEU 93 far 0 100 0 - 7.7-15.8 Violated in 0 structures by 0.00 A. Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 1 out of 7 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 2.5-3.6 3.6=100 H ALA 117 - HA LEU 393 far 12 100 13 - 3.7-17.6 H GLY 94 - HA LEU 393 far 2 96 3 - 4.5-19.9 H ALA 117 - HA LEU 93 far 0 100 0 - 5.4-10.8 H ALA 61 - HA LEU 393 far 0 68 0 - 5.7-10.6 H ALA 61 - HA LEU 93 far 0 68 0 - 7.0-12.2 H GLU 90 - HA LEU 93 far 0 90 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.3-2.8 2.9=100 H LEU 62 - HA LEU 93 far 0 96 0 - 5.7-10.9 H LEU 62 - HA LEU 393 far 0 96 0 - 5.8-11.8 H LEU 93 - HA LEU 393 far 0 100 0 - 7.1-19.1 H GLN 64 - HA LEU 393 far 0 100 0 - 9.4-13.3 H GLN 64 - HA LEU 93 far 0 100 0 - 9.8-14.5 Violated in 0 structures by 0.00 A. Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.1-7.0 HA GLU 90 + HB3 LEU 45 far 0 96 0 - 7.1-12.7 Violated in 20 structures by 1.85 A. Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.93: H ARG 46 + HB3 LEU 45 OK 93 93 100 100 2.5-4.4 4.6=86, 665/1.8=84, 125/1870=63, 671/3.1=54...(15) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.8-3.5 4.0=87, 685/1.8=86, 686/3.0=68, 4.4/1942=52...(13) H LEU 93 - HB3 LEU 45 far 0 92 0 - 8.6-16.3 Violated in 0 structures by 0.00 A. Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 2 out of 8 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.1-3.1 883=86, 885/1.8=62, 884/3.0=56, 176/899=34...(15) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.2 685=91, 687/1.8=63, 686/3.0=51, 1950/3.1=35...(15) H LEU 62 - HB2 LEU 362 poor 20 99 28 73 1.9-8.2 888/3.1=15, 889/3.1=14, 176/899=14, 883=14...(15) H GLN 64 - HB2 LEU 362 far 5 100 5 - 2.8-11.8 H LEU 93 - HB2 LEU 62 far 5 98 5 - 3.0-8.8 H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.4-7.1 H LEU 93 - HB2 LEU 362 far 0 98 0 - 5.0-11.2 H LEU 93 - HB2 LEU 45 far 0 98 0 - 9.2-15.9 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 3 assignments used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.4-4.0 665=91, 1869/1.8=70, 125/685=64, 671/3.1=48...(15) H LEU 87 - HB2 LEU 362 far 0 95 0 - 7.9-13.4 H LEU 87 - HB2 LEU 62 far 0 95 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 1 out of 9 assignments used, quality = 0.22: HA PRO 112 + HB3 LEU 62 OK 22 76 30 98 3.5-6.6 3746/3.1=40, ~3792=32, 3745/3.1=32, ~3791=28...(20) HA GLN 91 - HB3 LEU 362 poor 19 95 20 - 1.5-12.9 HA LEU 89 - HB3 LEU 62 far 10 81 13 - 2.9-6.6 HA GLN 59 - HB3 LEU 362 far 2 100 3 - 2.6-8.4 HA LEU 89 - HB3 LEU 362 far 0 81 0 - 4.4-11.3 HA GLN 59 - HB3 LEU 62 far 0 100 0 - 4.6-6.2 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 6.5-10.4 HA PRO 112 - HB3 LEU 362 far 0 76 0 - 7.0-10.5 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 7.8-12.2 Violated in 18 structures by 1.93 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 5.06 A increased from 4.05 A): 4 out of 13 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 3.1-5.1 2198=99, 2196/3.1=49, 2215/4.0=42, 2216/4.6=37...(18) HA ARG 46 + HB2 LEU 45 OK 42 73 58 100 4.5-5.6 2.9/665=83, ~667=57, ~1869=57, 5.8/685=50...(13) HA PRO 112 + HB2 LEU 62 OK 36 76 48 100 3.6-7.3 1873/1.8=97, 3746/3.1=59, ~3792=52, 3745/3.1=50...(19) HA GLN 59 + HB2 LEU 362 OK 34 100 35 97 0.9-7.1 ~4218=43, 2196/3.1=34, 2195/3.1=28, ~4308=23...(18) HA GLN 91 - HB2 LEU 362 poor 19 95 20 - 2.7-13.1 HA LEU 89 - HB2 LEU 62 poor 19 81 25 93 3.8-7.6 3177/3.1=58, ~2297=56, ~2314=42, ~1133=38 HA LEU 89 - HB2 LEU 362 far 4 81 5 - 4.4-11.1 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 5.9-10.9 HA GLN 91 - HB2 LEU 45 far 0 94 0 - 6.1-11.2 HA PRO 112 - HB2 LEU 362 far 0 76 0 - 6.2-10.1 HA GLN 91 - HB2 LEU 62 far 0 95 0 - 6.8-10.7 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 7.3-12.0 HA GLN 105 - HB2 LEU 62 far 0 89 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 2 78 3 - 4.2-6.0 HA GLU 90 + HB2 LEU 362 far 0 95 0 - 5.1-14.8 HA GLU 90 + HB2 LEU 62 far 0 95 0 - 6.3-11.1 HA GLU 90 + HB2 LEU 45 far 0 96 0 - 6.8-13.2 Violated in 20 structures by 1.37 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.2-3.7 4.0=90, 883/1.8=75, 884/3.0=69, 176/4.6=42...(14) H GLN 64 - HB3 LEU 362 far 7 100 8 - 2.9-11.7 H LEU 62 - HB3 LEU 362 far 7 96 8 - 3.2-8.0 H LEU 93 - HB3 LEU 62 far 0 100 0 - 4.2-9.8 H LEU 93 - HB3 LEU 362 far 0 100 0 - 4.4-11.8 H GLN 64 - HB3 LEU 62 far 0 100 0 - 4.4-7.2 Violated in 0 structures by 0.00 A. Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.61 A increased from 4.10 A): 2 out of 11 assignments used, quality = 0.98: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.2-4.4 4.6=99, 176/883=73, 2296/1.8=57, 904/3.1=45...(12) H ALA 63 + HB2 LEU 362 OK 29 97 35 86 2.0-9.4 901/1.8=38, 899=28, 904/3.1=19, 905/3.1=17...(10) H GLU 90 - HB2 LEU 362 far 7 98 8 - 3.5-13.4 H ALA 117 - HB2 LEU 62 far 0 78 0 - 5.2-10.9 H HIS 51 - HB2 LEU 62 far 0 95 0 - 6.3-11.2 H GLU 90 - HB2 LEU 62 far 0 98 0 - 6.5-9.9 H HIS 51 - HB2 LEU 362 far 0 95 0 - 8.0-13.1 H GLU 90 - HB2 LEU 45 far 0 98 0 - 8.1-13.2 H ALA 117 - HB2 LEU 362 far 0 78 0 - 8.4-12.3 H THR 56 - HB2 LEU 62 far 0 78 0 - 9.5-13.8 H THR 56 - HB2 LEU 362 far 0 78 0 - 10.0-16.4 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.50 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + HB3 LEU 122 OK 89 99 90 100 3.3-6.1 4006/4013=98, 1882/1.8=91, 4002/3.0=87, 616/1327=78...(7) Violated in 7 structures by 0.11 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.3-4.5 4.6=94, 1884/1.8=77, 593/1327=72, 3989/3.0=55...(16) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.8-9.3 H LEU 118 - HB3 LEU 422 far 0 93 0 - 8.9-23.4 H ARG 123 - HB3 LEU 422 far 0 92 0 - 9.1-22.8 Violated in 1 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 = 0.97: HA VAL 119 + HB2 LEU 122 OK 97 99 98 100 1.8-5.2 4006/3.1=90, 4002/3.0=77, 616/1326=72, 1879/1.8=69...(6) Violated in 3 structures by 0.04 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.1-4.5 4.6=94, 593/1326=78, 1881/1.8=77, 3985/3.0=58...(17) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.0-8.4 H LEU 118 - HB2 LEU 422 far 0 83 0 - 8.2-23.7 H ARG 123 - HB2 LEU 422 far 0 98 0 - 9.5-23.0 Violated in 1 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.50 A increased from 5.18 A): 1 out of 6 assignments used, quality = 0.98: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.2-5.4 617/3986=88, 1319=87, 1318/3.0=79, 621/1882=54...(10) H VAL 104 - HB2 LEU 122 poor 16 98 43 39 3.4-8.0 726/3.1=17, 4.7/568=17, ~452=11 H GLY 128 - HB2 LEU 122 far 0 89 0 - 6.4-16.3 H GLY 121 - HB2 LEU 422 far 0 98 0 - 6.5-23.1 H VAL 104 - HB2 LEU 422 far 0 98 0 - 9.3-24.4 H ALA 115 - HB2 LEU 122 far 0 97 0 - 9.8-12.5 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 10 assignments used, quality = 0.92: HA LEU 86 + HB3 LEU 89 OK 92 100 98 94 1.8-4.1 1888/1.8=58, 3088/1131=49, 408/1146=49, 3046=40...(6) HA LEU 86 - HB3 LEU 389 far 0 100 0 - 5.9-16.3 HA GLU 67 - HB3 LEU 389 far 0 73 0 - 5.9-16.4 HA GLU 67 - HB3 LEU 89 far 0 73 0 - 6.9-13.9 Violated in 0 structures by 0.00 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 5.06 A increased from 4.50 A): 1 out of 5 assignments used, quality = 0.90: HA LEU 86 + HB2 LEU 89 OK 90 97 95 97 2.5-5.6 1886/1.8=83, 3088/3.9=58, 3087/4.6=54, 5.4/325=6 HA LEU 86 - HB2 LEU 389 far 2 97 3 - 5.3-16.2 HA GLU 67 - HB2 LEU 389 far 0 96 0 - 5.9-16.1 HA GLU 60 - HB2 LEU 389 far 0 76 0 - 6.7-13.5 HA GLU 67 - HB2 LEU 89 far 0 96 0 - 7.4-14.2 Violated in 5 structures by 0.05 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 5 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.8-4.2 4.6=100 H GLU 90 - HB2 LEU 389 far 7 90 8 - 4.6-15.9 H GLY 94 - HB2 LEU 389 far 0 96 0 - 6.3-17.9 H ALA 61 - HB2 LEU 389 far 0 68 0 - 8.7-15.1 H GLY 94 - HB2 LEU 89 far 0 96 0 - 8.9-10.7 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 10 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 1.9-3.0 4.6=99, 1144/1.8=87, 412/1131=72, 1145/3.0=62...(10) H GLU 90 - HB3 LEU 389 far 0 97 0 - 6.1-16.5 H ALA 63 - HB3 LEU 389 far 0 60 0 - 6.9-12.9 H GLY 94 - HB3 LEU 389 far 0 87 0 - 6.9-19.1 H ALA 63 - HB3 LEU 89 far 0 60 0 - 7.9-11.7 H GLY 94 - HB3 LEU 89 far 0 87 0 - 8.4-10.2 H ALA 117 - HB3 LEU 89 far 0 100 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, quality = 0.00: 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 2.0-3.1 2.1/1896=94, 3.1/1900=89, 2.1/1895=76, 1789/753=74...(19) QD2 LEU 73 -?HB3 LEU 373 poor 17 100 28 62 2.9-7.8 1930/1919=24, 2.1/1895=18, 211/208=9, 1790/999=8...(13) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.0-3.2 2.1/1896=91, 3.1/1900=85, 2.1/1894=76, 1928/753=71...(19) QD1 LEU 73 +?HB3 LEU 373 OK 23 99 40 58 2.8-6.9 1930/1780=16, 1929/999=14, 2.1/1894=13, 242/1900=8...(12) Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.3-3.0 3.0/1900=87, 2.1/1894=76, 2.1/1895=74, 1936/753=70...(12) HG LEU 73 -?HB3 LEU 373 far 5 100 5 - 3.9-9.4 Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 5.50 A increased from 4.70 A): 4 out of 15 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 97 100 98 100 3.0-4.4 4122/1896=99, 3.3/1898=93, 2648/2649=90, 2937/1894=82...(11) QB LEU 84 +?HB3 LEU 73 OK 65 95 70 99 3.5-6.4 6.2/2960=63, 6.8/1898=63, 2938/1894=46, 2.3/1933=41...(12) HG2 ARG 70 +?HB3 LEU 73 OK 36 73 53 94 4.7-6.3 3.9/1904=74, 4.9/991=49, 3659/999=34, 8.1/2559=22...(6) HG2 ARG 70 +?HB3 LEU 373 OK 27 73 55 67 2.5-7.0 3.0/1899=25, 3659/999=22, 2586/2649=13, 1902/1900=12...(9) HB2 LEU 86 -?HB3 LEU 73 poor 20 100 20 - 4.4-8.7 QB LEU 84 -?HB3 LEU 373 poor 16 95 23 74 4.9-7.6 4249/991=38, 2939/1919=29, 2938/1780=17, 2.3/1933=10...(8) HB3 ARG 74 -?HB3 LEU 73 far 8 60 13 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 1 out of 8 assignments used, quality = 0.39: HG3 MET 83 +?HB3 LEU 73 OK 39 98 40 99 2.3-6.1 2.9/2960=82, 2956/1894=60, 1903/1900=46, 2955/1895=45...(8) Violated in 12 structures by 0.34 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.3-2.9 2649=100, 3.0/753=95, 2.9/1900=94, 4.3/1896=78...(11) HD2 ARG 70 +?HB3 LEU 373 OK 34 100 48 72 3.2-5.7 2606/999=26, 239/1900=15, 1922/1919=15, 2601/204=14...(14) HD2 ARG 70 -?HB3 LEU 73 far 18 100 18 - 2.6-8.4 Violated in 0 structures by 0.00 A. Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 1 out of 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, 2649/2.9=75, 753/4.0=69...(12) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 8.9-12.1 QD2 LEU 68 - HB2 LEU 373 far 0 100 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 10 assignments used, quality = 0.99: ?HB3 LEU 73 + HB2 LEU 73 OK 89 97 100 92 1.8-1.8 754/4.0=49, 4277/3.1=29, 236/2.9=28, 1003/4.6=28...(9) HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.3-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 64 69 100 93 2.3-3.0 1910=39, 2.1/1920=38, 2.1/243=37, 4.3/235=29...(8) HG LEU 73 -?HB3 LEU 373 far 3 69 5 - 3.9-9.4 HG LEU 73 - HB2 LEU 373 far 0 81 0 - 4.8-10.0 QD1 LEU 65 - HB2 LEU 73 far 0 89 0 - 8.2-12.6 QD1 LEU 65 - HB2 LEU 373 far 0 89 0 - 8.7-13.7 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 31 assignments used, quality = 0.96: QE MET 83 + HB2 LEU 73 OK 75 100 75 100 1.7-3.7 4123/1.8=97, 4122/3.0=95, 1635/3.1=79, 2937/3.1=78...(19) QE MET 83 +?HB3 LEU 73 OK 61 90 73 93 3.0-4.4 4122/1910=42, 1635/1920=37, 2937/243=37, 2648/235=35...(8) QB LEU 84 + HB2 LEU 73 OK 35 95 38 100 3.0-6.3 4247/1.8=84, 2938/3.1=41, ~2997=41, ~3067=40...(22) HG2 ARG 70 + HB2 LEU 373 OK 30 73 45 91 1.8-7.5 ~2582=56, 3659/4.6=15, 3.0/239=13, ~1899=12...(20) HG2 ARG 70 -?HB3 LEU 373 poor 15 62 40 62 2.5-7.0 2.5/2582=44, 3659/998=12, 3.0/239=9, 3.9/1905=5...(6) QB LEU 84 -?HB3 LEU 73 poor 13 83 35 46 3.5-6.4 2938/243=20, 2939/1920=16, 6.8/1903=10, 1912/1910=9 HG2 ARG 70 - HB2 LEU 73 far 13 73 18 - 4.6-7.8 HG2 ARG 70 -?HB3 LEU 73 far 6 62 10 - 4.7-6.3 HB3 ARG 74 - HB2 LEU 73 far 5 60 8 - 3.6-7.5 HB3 ARG 74 -?HB3 LEU 73 far 2 50 5 - 4.7-7.2 HB2 LEU 86 -?HB3 LEU 73 far 2 91 3 - 4.4-8.7 QB LEU 84 -?HB3 LEU 373 far 2 83 3 - 4.9-7.6 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 5.2-8.3 QB LEU 84 - HB2 LEU 373 far 0 95 0 - 5.3-8.7 HB3 ARG 74 - HB2 LEU 373 far 0 60 0 - 5.6-10.2 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 6.3-8.5 QE MET 83 - HB2 LEU 373 far 0 100 0 - 6.6-10.4 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 7.0-9.8 HB2 LEU 86 - HB2 LEU 373 far 0 100 0 - 7.3-15.1 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 8.4-11.8 QD LYS 80 - HB2 LEU 373 far 0 65 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 1 out of 26 assignments used, quality = 0.65: HG3 MET 83 + HB2 LEU 73 OK 65 93 70 100 1.6-5.2 ~4123=56, 2956/3.1=51, ~4122=43, ~2960=42...(26) HG3 MET 83 -?HB3 LEU 73 poor 16 82 35 58 2.3-6.1 2956/243=27, 3.3/1902=23, 2955/1920=21, 6.8/1902=3 HG3 PRO 40 - HB2 LEU 73 far 2 71 3 - 4.8-9.8 QB GLN 71 - HB2 LEU 373 far 0 100 0 - 6.4-9.6 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.7-8.7 QB GLU 67 - HB2 LEU 373 far 0 93 0 - 7.2-8.9 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 7.2-8.6 QG GLU 90 - HB2 LEU 73 far 0 100 0 - 7.3-11.3 HG3 MET 83 - HB2 LEU 373 far 0 93 0 - 7.4-14.7 QG GLU 90 - HB2 LEU 373 far 0 100 0 - 7.5-17.6 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 7.9-12.2 HB2 LEU 68 - HB2 LEU 373 far 0 65 0 - 8.9-14.3 QB GLU 85 - HB2 LEU 373 far 0 95 0 - 9.8-14.0 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 9.9-12.0 Violated in 1 structures by 0.02 A. Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.94: HA ARG 70 +?HB3 LEU 73 OK 94 95 100 100 2.5-4.0 319/753=85, 2610/999=68, 3.0/991=62, 1905/1900=42...(8) HA ARG 70 -?HB3 LEU 373 poor 14 95 28 52 2.7-8.5 5.2/1899=22, 1905/1900=10, 214/2649=10, 3.9/1897=10...(7) Violated in 0 structures by 0.00 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 3 out of 4 assignments used, quality = 0.97: HA ARG 70 + HB2 LEU 73 OK 92 95 98 99 2.1-5.5 1904/1.8=70, 2610/4.6=67, 319/4.0=56, ~991=48...(9) HA ARG 70 +?HB3 LEU 73 OK 60 83 100 72 2.5-4.0 2610/998=43, 319/752=38, 2688/2679=20 HA ARG 70 + HB2 LEU 373 OK 23 95 28 87 1.9-8.6 ~2582=72, 5.2/239=11, 1904/1.8=10, 3.9/1902=9...(11) HA ARG 70 -?HB3 LEU 373 poor 15 83 28 64 2.7-8.5 2.5/2582=50, 2688/2679=9, 5.2/239=8, 3.9/1902=6...(6) Violated in 0 structures by 0.00 A. Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 1 out of 3 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-2.9 753=100, 3.0/2649=91, 4.0/1900=85, 1936/1896=77...(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 7 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.5-3.6 4.0=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 96 2.1-2.9 752=45, 3.0/235=40, 290/998=37, 1936/1910=33...(9) H LEU 73 - HB2 LEU 373 far 0 99 0 - 5.3-10.6 H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.2-7.7 H ARG 78 - HB2 LEU 373 far 0 63 0 - 9.1-13.0 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 10 100 10 - 2.5-6.7 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 87 92 100 95 2.3-3.0 243/2.1=41, 1920/2.1=40, 752/1936=35, 235/4.3=34...(8) ?HB3 LEU 73 - HG LEU 373 far 5 92 5 - 3.9-9.4 HB2 LEU 73 - HG LEU 373 far 0 100 0 - 4.8-10.0 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.0/1896=78, 2.9/2649=77, 4.0/753=71...(13) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.34 A increased from 4.08 A): 2 out of 12 assignments used, quality = 0.96: QE MET 83 + HG LEU 73 OK 95 100 95 100 1.7-4.3 4122=94, 1635/2.1=86, 2937/2.1=85, 4123/3.0=76...(17) QB LEU 84 + HG LEU 73 OK 30 81 38 100 2.0-6.4 4247/3.0=53, ~2997=48, ~3067=45, 1782/2.1=38...(21) QB LEU 84 - HG LEU 373 far 14 81 18 - 3.3-7.7 HB3 ARG 74 - HG LEU 73 far 8 81 10 - 3.5-6.9 HG LEU 86 - HG LEU 73 far 0 60 0 - 4.9-9.3 HB3 ARG 74 - HG LEU 373 far 0 81 0 - 5.2-8.2 QE MET 83 - HG LEU 373 far 0 100 0 - 5.3-8.8 HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.8-10.0 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 5.9-10.5 HG LEU 86 - HG LEU 373 far 0 60 0 - 6.5-13.5 HB2 LEU 86 - HG LEU 373 far 0 96 0 - 7.9-13.6 HG2 ARG 78 - HG LEU 373 far 0 99 0 - 9.1-13.2 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: HG3 GLU 76 + HG LEU 73 far 0 97 0 - 7.0-11.4 HG3 GLU 76 + HG LEU 373 far 0 97 0 - 7.5-10.8 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 7.7-10.2 HB VAL 88 + HG LEU 73 far 0 63 0 - 8.5-12.8 HB2 LEU 89 + HG LEU 73 far 0 60 0 - 9.1-12.8 HB VAL 88 + HG LEU 373 far 0 63 0 - 9.9-14.5 Violated in 20 structures by 2.24 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.8-4.2 4.3=100 HD2 ARG 70 + HG LEU 373 OK 41 100 48 86 1.7-7.4 ~2582=38, 1922/2.1=24, 2606/5.5=24, 1783/2.1=22...(14) HD2 ARG 70 - HG LEU 73 far 17 100 18 - 2.3-7.8 HA LEU 73 - HG LEU 373 far 0 100 0 - 5.8-10.4 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 73 - HG LEU 373 poor 18 100 30 60 1.9-5.4 1930/2.1=19, 3110/4229=16, ~1930=11, ~1930=9...(11) ?HB3 LEU 73 - HG LEU 73 poor 15 39 100 39 2.3-3.0 1777/2.1=12, 755/1936=8, 237/4.3=7, 210/1934=5...(8) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 8.4-12.0 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 9 assignments used, quality = 0.99: QD1 LEU 84 + QD1 LEU 73 OK 79 93 85 99 1.2-4.3 2997=71, 3067/2.1=45, 1636/1635=42, 2.1/2993=28...(26) ?HB3 LEU 73 + QD1 LEU 73 OK 74 96 100 77 2.0-3.2 209/210=26, 1932/2.1=21, 1901/3.1=19, 1003/5.0=16...(12) QD1 LEU 87 + QD1 LEU 73 OK 63 93 68 100 1.8-4.5 3115=92, 3133/2.1=31, 2.1/3110=24, 3.1/3130=20...(23) QD1 LEU 84 + QD1 LEU 373 OK 39 93 45 92 1.5-4.6 4312=64, 3067/2.1=47, 2.1/2993=20, 2.3/2939=16...(15) QD1 LEU 87 - QD1 LEU 373 far 16 93 18 - 2.3-5.3 ?HB3 LEU 73 - QD1 LEU 373 far 12 96 13 - 2.8-6.9 QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.2-10.5 QD1 LEU 65 - QD1 LEU 373 far 0 100 0 - 8.1-10.6 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 9.6-10.8 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 2.0-3.2 1896/2.1=71, 1900/3.1=66, 1895=64, 1894/2.1=58...(20) QD2 LEU 87 + QD1 LEU 73 OK 37 65 58 97 1.8-4.8 2.1/3115=72, 3.1/3130=20, ~3133=20, 3110=18...(24) QD2 LEU 87 + QD1 LEU 373 OK 24 65 38 99 2.7-4.1 2.1/4270=69, 4229/2.1=54, 4223=49, 4222/2.1=33...(22) ?HB3 LEU 73 - QD1 LEU 373 far 13 100 13 - 2.8-6.9 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 6.2-10.6 QD2 LEU 68 - QD1 LEU 373 far 0 100 0 - 7.8-10.4 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 9.2-12.3 HG LEU 65 - QD1 LEU 373 far 0 100 0 - 10.0-13.0 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 84 92 100 91 2.0-3.2 1910/2.1=35, 243/2.1=34, 242=33, 752/1928=28...(10) HB2 LEU 73 - QD1 LEU 373 poor 16 100 23 69 3.0-7.2 3.1/1930=21, ~1930=12, 1.8/1895=12, 4.6/1929=10...(15) ?HB3 LEU 73 - QD1 LEU 373 poor 7 92 25 30 2.8-6.9 243/1930=12, 998/1929=8, 1910/1915=4, 242=4...(7) HG3 GLN 91 - QD1 LEU 373 far 0 83 0 - 9.0-13.7 HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.72 A increased from 3.30 A): 4 out of 15 assignments used, quality = 0.98: QE MET 83 + QD1 LEU 73 OK 94 99 95 100 2.4-3.9 1635=99, 4122/2.1=89, 2937/2.1=67, 1636/2997=61...(24) QB LEU 84 + QD1 LEU 73 OK 41 68 60 100 1.8-4.9 2.3/2997=66, 2.5/2993=35, ~3067=33, 2.5/1923=33...(29) QB LEU 84 + QD1 LEU 373 OK 23 68 35 96 2.3-5.1 2.3/4312=59, ~3067=37, 2.5/2993=24, 4272/4270=21...(23) HG LEU 87 + QD1 LEU 73 OK 21 65 33 99 2.9-5.7 2.1/3115=85, 2.1/3110=31, 3.0/3130=29, ~3133=26...(20) HB3 ARG 74 - QD1 LEU 73 far 9 90 10 - 3.3-5.8 QE MET 83 - QD1 LEU 373 far 5 99 5 - 3.9-6.2 HG LEU 87 - QD1 LEU 373 far 2 65 3 - 3.9-6.7 HB3 ARG 74 - QD1 LEU 373 far 0 90 0 - 4.0-6.6 HG LEU 86 - QD1 LEU 373 far 0 73 0 - 4.2-10.1 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 4.8-8.6 HB2 LEU 86 - QD1 LEU 373 far 0 89 0 - 6.0-10.7 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.2-8.3 HB2 LEU 86 - QD1 LEU 73 far 0 89 0 - 6.3-8.4 HG2 ARG 78 - QD1 LEU 373 far 0 95 0 - 6.9-10.0 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 9.2-11.4 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 6 assignments used, quality = 0.98: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 1.8-3.7 4.1=90, 2650/3.1=55, 3.0/1928=52, 2648/1635=38...(34) HD2 ARG 70 + QD1 LEU 373 OK 42 100 50 83 2.0-6.6 ~2582=22, 2606/5.2=16, 1783/2.1=15, 1914/2.1=14...(21) QD ARG 74 - QD1 LEU 73 poor 18 60 30 - 1.7-6.4 HD2 ARG 70 - QD1 LEU 73 poor 15 100 25 59 3.2-6.3 2570/4312=12, 2570/4270=11, 2570/3115=10, 1783/2.1=8...(16) HA LEU 73 - QD1 LEU 373 far 5 97 5 - 4.1-7.9 QD ARG 74 - QD1 LEU 373 far 2 60 3 - 2.7-7.5 Violated in 1 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 2 out of 4 assignments used, quality = 0.82: HA LEU 84 + QD1 LEU 73 OK 74 78 95 100 1.6-4.3 3123/3115=58, 4.0/2997=58, 2940=54, 3.7/2993=38...(28) HA LEU 84 + QD1 LEU 373 OK 31 78 40 98 3.5-5.6 3123/4270=56, 4.0/4312=52, 2.5/2939=32, 3.7/2993=27...(21) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 7.6-10.0 HA VAL 88 - QD1 LEU 373 far 0 71 0 - 8.7-10.8 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 73 far 2 100 3 - 3.5-6.3 HA MET 83 + QD1 LEU 373 far 2 100 3 - 4.7-8.8 Violated in 20 structures by 0.93 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 = 0.93: HZ3 TRP 72 + QD1 LEU 73 OK 76 85 90 100 1.6-4.0 218/2.1=52, 217=49, 2.5/210=49, ~207=38...(25) HE3 TRP 72 + QD1 LEU 73 OK 72 100 73 100 1.9-4.3 210=71, 208/3.1=62, 2.5/217=42, 211/2.1=39...(19) HZ3 TRP 72 - QD1 LEU 373 poor 18 85 30 69 1.6-6.2 3089/4223=22, 218/1930=16, 2.4/206=13, 217=11...(12) HE3 TRP 72 - QD1 LEU 373 far 17 100 18 - 3.6-6.8 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): 4 out of 10 assignments used, quality = 0.96: HZ2 TRP 72 + QD1 LEU 73 OK 67 100 68 100 3.1-6.0 198/2.1=81, 195=63, ~207=50, 2.5/206=45...(26) H TRP 72 + QD1 LEU 73 OK 60 76 80 99 1.9-4.7 4.7/1928=57, 291/5.0=44, 1341/2.1=42, 283=37...(13) HH2 TRP 72 + QD1 LEU 73 OK 60 60 100 100 1.8-4.9 ~198=54, 2.4/217=53, ~218=50, 2.5/195=48...(28) HH2 TRP 72 + QD1 LEU 373 OK 24 60 50 81 1.8-7.1 3095/4270=25, 3090/4223=20, 207/1930=15, 2.4/217=12...(17) HZ2 TRP 72 - QD1 LEU 373 poor 20 100 20 - 4.0-8.8 H TRP 72 - QD1 LEU 373 poor 19 76 25 - 4.1-7.1 QE PHE 47 - QD1 LEU 73 far 0 100 0 - 6.8-8.7 H GLU 67 - QD1 LEU 373 far 0 85 0 - 7.5-9.3 H GLU 67 - QD1 LEU 73 far 0 85 0 - 7.6-9.3 QE PHE 47 - QD1 LEU 373 far 0 100 0 - 8.1-9.8 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 = 0.62: H LEU 87 + QD1 LEU 73 OK 62 100 63 100 4.5-6.4 1103=100, 1104/3115=96, 1102/2.1=92, 1110/3130=66...(11) H LEU 87 - QD1 LEU 373 far 5 100 5 - 4.8-7.8 Violated in 10 structures by 0.18 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 4.32 A increased from 3.64 A): 1 out of 2 assignments used, quality = 1.00: H LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.3-3.8 755=78, 753/3.1=72, 1789/2.1=71, 1936/2.1=70...(24) H LEU 73 - QD1 LEU 373 far 12 100 13 - 3.4-6.4 Violated in 0 structures by 0.00 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 0.9-3.0 5.0=100 H ARG 74 + QD1 LEU 373 OK 65 100 75 87 2.1-5.2 1002=31, 1004/4196=26, 5.0/1930=26, 1790/2.1=16...(15) 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 42 99 48 89 1.2-4.4 4186/3115=31, 1777=25, 3067/4312=24, 3133/4270=22...(27) 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 7 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 84 97 100 87 2.0-3.1 754/1789=38, 4277/2.1=31, 236/4.1=22, 241/3.1=20...(10) ?HB3 LEU 73 - QD2 LEU 373 far 12 97 13 - 2.9-7.8 HG LEU 73 - QD2 LEU 373 far 10 96 10 - 2.5-6.7 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 6.6-9.7 QD1 LEU 89 - QD2 LEU 373 far 0 92 0 - 8.1-11.7 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 9.1-12.7 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 10 assignments used, quality = 1.00: QD1 LEU 84 + QD2 LEU 73 OK 94 100 95 100 1.2-3.3 3067=64, 2997/2.1=57, 1636/2937=45, 2.3/2938=24...(29) QD1 LEU 87 + QD2 LEU 73 OK 81 100 83 99 1.2-3.7 3115/2.1=71, 3133=39, 1104/1102=25, 2.1/3132=22...(24) ?HB3 LEU 73 + QD2 LEU 73 OK 66 94 100 70 2.0-3.1 1918/2.1=24, 209/211=18, 216/218=13, 205/207=13...(11) QD1 LEU 84 + QD2 LEU 373 OK 26 100 28 95 1.3-5.9 4312/2.1=75, 3067=58, 2.3/2938=16, 2997/1930=13...(12) QD1 LEU 87 - QD2 LEU 373 far 17 100 18 - 1.7-5.4 ?HB3 LEU 73 - QD2 LEU 373 far 12 94 13 - 2.9-7.8 QD1 LEU 65 - QD2 LEU 373 far 0 95 0 - 6.2-9.8 QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 6.4-9.2 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.1-10.5 QD2 LEU 89 - QD2 LEU 373 far 0 99 0 - 8.9-12.5 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.76 A increased from 4.01 A): 3 out of 7 assignments used, quality = 1.00: QD1 LEU 84 +?HB3 LEU 73 OK 94 100 95 99 2.1-4.7 3067/1894=64, 2997/1895=60, 2962/2960=52, 7.4/1898=41...(11) QD1 LEU 87 +?HB3 LEU 73 OK 91 100 93 99 2.4-5.4 3115/1895=78, 3133/1894=49, 3094/208=46, 2560/2559=28...(14) QD1 LEU 84 +?HB3 LEU 373 OK 23 100 28 83 4.1-7.7 4312/1919=54, 3067/1780=40, 2997/1895=14, 3067/1894=11...(10) QD1 LEU 87 -?HB3 LEU 373 poor 19 100 23 86 4.1-8.1 4270/1919=61, 4271/1780=39, 3115/1895=18, 3133/1894=8...(11) 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 = 0.91: HE3 TRP 72 + HG LEU 73 OK 74 96 78 100 2.1-5.9 208/3.0=74, 210/2.1=59, 211/2.1=50, ~218=47...(14) HZ3 TRP 72 + HG LEU 73 OK 65 68 95 100 2.1-5.4 218/2.1=50, ~207=47, ~208=46, ~210=39...(20) HZ3 TRP 72 - HG LEU 373 poor 19 68 28 - 1.9-8.1 HE3 TRP 72 - HG LEU 373 far 5 96 5 - 4.3-8.6 Violated in 1 structures by 0.01 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 2 out of 8 assignments used, quality = 0.89: HZ2 TRP 72 + HG LEU 73 OK 70 100 70 100 3.4-6.1 198/2.1=86, 195/2.1=60, ~207=59, ~1791=52...(20) H TRP 72 + HG LEU 73 OK 62 81 78 100 2.6-6.2 4.7/1936=67, 1341/2.1=55, 291/5.4=52, 283/2.1=43...(12) H TRP 72 - HG LEU 373 far 4 81 5 - 4.9-8.3 HZ2 TRP 72 - HG LEU 373 far 2 100 3 - 5.2-11.9 QE PHE 47 - HG LEU 73 far 0 100 0 - 7.3-11.0 H GLU 67 - HG LEU 373 far 0 81 0 - 7.5-11.2 H GLU 67 - HG LEU 73 far 0 81 0 - 9.1-12.9 QE PHE 47 - HG LEU 373 far 0 100 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.41 A increased from 4.15 A): 1 out of 4 assignments used, quality = 0.94: H LEU 73 + HG LEU 73 OK 94 99 95 100 1.6-4.5 753/3.0=75, 1928/2.1=75, 1789/2.1=73, 5.2=62...(24) H LEU 73 - HG LEU 373 far 0 99 0 - 4.8-8.8 H ARG 78 - HG LEU 73 far 0 65 0 - 5.1-8.8 H ARG 78 - HG LEU 373 far 0 65 0 - 7.6-10.9 Violated in 2 structures by 0.00 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 11 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 poor 15 54 28 - 1.4-6.5 QD1 LEU 84 - QG ARG 374 far 1 54 3 - 2.1-6.6 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 3.8-8.1 QD1 LEU 87 - QG ARG 374 far 0 54 0 - 4.4-8.8 QD1 LEU 65 - QG ARG 74 far 0 35 0 - 8.0-12.8 QD1 LEU 65 - HG LEU 45 far 0 71 0 - 8.9-12.9 QD2 LEU 89 - HG LEU 45 far 0 98 0 - 8.9-15.1 QD1 LEU 65 - QG ARG 374 far 0 35 0 - 8.9-14.5 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 8 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 73 - QG ARG 74 poor 6 28 20 - 3.1-6.1 ?HB3 LEU 73 - QG ARG 74 far 4 57 8 - 3.7-5.1 HG LEU 73 - QG ARG 374 far 0 28 0 - 4.9-7.5 QD1 LEU 89 - HG LEU 45 far 0 99 0 - 7.4-16.2 QD2 LEU 93 - HG LEU 45 far 0 73 0 - 8.6-15.0 QD1 LEU 89 - QG ARG 74 far 0 58 0 - 8.8-12.7 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 2.1-3.2 3.1=93, 1942/2.1=70, 1.8/1941=52, 1870/1950=25...(14) QB ALA 115 - QD1 LEU 89 far 0 51 0 - 4.8-6.6 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 4.9-9.5 HB3 LEU 93 - QD1 LEU 389 far 0 42 0 - 5.8-19.3 HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 6.4-10.0 QB ALA 115 - QD1 LEU 389 far 0 51 0 - 6.9-14.6 HG LEU 62 - QD1 LEU 389 far 0 61 0 - 7.1-12.6 HB3 LEU 93 - QD1 LEU 45 far 0 81 0 - 8.0-14.0 HB3 LEU 45 - QD1 LEU 89 far 0 61 0 - 8.8-15.2 Violated in 1 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 16 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 2 100 3 - 3.3-7.3 QG ARG 66 - QD1 LEU 89 far 0 39 0 - 3.9-10.7 QG ARG 66 - QD1 LEU 389 far 0 39 0 - 4.1-11.6 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 4.2-6.8 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 6.0-11.9 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.1-10.7 HG LEU 45 - QD1 LEU 89 far 0 61 0 - 7.4-16.2 QB ALA 43 - QD1 LEU 89 far 0 60 0 - 7.7-11.9 QG ARG 66 - QD1 LEU 345 far 0 76 0 - 7.7-15.2 QB ALA 95 - QD1 LEU 389 far 0 61 0 - 8.4-12.1 QG ARG 74 - QD1 LEU 89 far 0 31 0 - 8.8-12.7 QG ARG 66 - QD1 LEU 45 far 0 76 0 - 9.3-14.0 QB ALA 43 - QD1 LEU 389 far 0 60 0 - 9.4-15.3 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 21 assignments used, quality = 1.00: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 1.9-2.4 3.1=82, 1.8/1939=63, ~1942=35, 1583/1948=29...(14) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HB2 LEU 86 - QD1 LEU 89 far 3 57 5 - 3.1-6.9 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 3.6-6.5 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 5.2-8.2 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 5.5-8.7 HB2 LEU 86 - QD1 LEU 389 far 0 57 0 - 5.6-16.8 HG LEU 89 - QD1 LEU 389 far 0 38 0 - 5.9-16.7 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 6.5-10.1 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 6.7-12.7 HG2 ARG 70 - QD1 LEU 89 far 0 56 0 - 6.9-12.8 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 7.2-11.5 HB2 LEU 62 - QD1 LEU 389 far 0 61 0 - 7.3-12.8 QB LEU 84 - QD1 LEU 389 far 0 61 0 - 7.5-11.3 HB2 LEU 86 - QD1 LEU 45 far 0 98 0 - 7.6-13.0 HB2 LEU 45 - QD1 LEU 89 far 0 61 0 - 7.6-15.5 QE MET 83 - QD1 LEU 89 far 0 47 0 - 8.4-10.9 HG3 PRO 109 - QD1 LEU 389 far 0 59 0 - 8.8-19.9 HG LEU 89 - QD1 LEU 45 far 0 73 0 - 9.0-15.8 QD LYS 80 - QD1 LEU 89 far 0 52 0 - 9.8-14.4 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 12 assignments used, quality = 0.96: HB3 LEU 45 + QD2 LEU 45 OK 96 99 100 97 2.0-2.4 3.1=65, 1939/2.1=48, 2.9/764=33, 1.8/3183=21...(12) QB ALA 115 - QD2 LEU 89 far 0 96 0 - 3.0-5.1 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 3.1-7.2 HB3 LEU 93 - QD2 LEU 389 far 0 59 0 - 3.8-17.9 HG LEU 62 - QD2 LEU 389 far 0 98 0 - 5.2-11.3 HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 5.3-8.1 QB ALA 115 - QD2 LEU 389 far 0 96 0 - 6.0-14.0 HB3 LEU 93 - QD2 LEU 45 far 0 63 0 - 6.5-11.6 HB3 LEU 45 - QD2 LEU 89 far 0 97 0 - 9.3-14.7 QB ALA 115 - QD2 LEU 45 far 0 99 0 - 9.8-14.2 HG LEU 62 - QD2 LEU 345 far 0 100 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 15 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 far 10 81 13 - 1.7-5.8 QG ARG 48 - QD2 LEU 45 poor 6 99 23 28 2.6-5.8 747/748=18, 748/764=8, 2.1/1944=4 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 5.5-9.2 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 5.7-11.9 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 5.9-7.5 QB ALA 95 - QD2 LEU 389 far 0 90 0 - 6.5-10.8 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 8.5-10.8 HG LEU 45 - QD2 LEU 89 far 0 94 0 - 8.9-15.1 QG ARG 46 - QD2 LEU 345 far 0 81 0 - 9.2-24.2 QG ARG 48 - QD2 LEU 345 far 0 99 0 - 9.4-22.6 QB ALA 43 - QD2 LEU 89 far 0 85 0 - 9.4-11.9 QB ALA 95 - QD2 LEU 345 far 0 93 0 - 9.7-16.7 QB ALA 43 - QD2 LEU 389 far 0 85 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 2 out of 19 assignments used, quality = 0.81: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 37 100 38 99 3.1-3.2 3.1=77, 1.8/1942=71, 1941/2.1=43, 2.9/764=37...(12) QB ARG 48 - QD2 LEU 45 poor 7 65 43 26 1.9-4.5 3.3/748=19, 747/764=5, 2.1/1943=4 HG3 PRO 109 - QD2 LEU 89 far 0 97 0 - 3.5-7.0 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 4.7-8.3 HG LEU 89 - QD2 LEU 389 far 0 70 0 - 5.0-16.4 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 5.3-8.2 HB2 LEU 86 - QD2 LEU 389 far 0 95 0 - 5.5-16.9 HB2 LEU 62 - QD2 LEU 389 far 0 98 0 - 5.9-11.0 QB ARG 48 - QD2 LEU 89 far 0 62 0 - 6.0-11.0 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.1-11.3 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 7.1-9.2 HG3 PRO 109 - QD2 LEU 389 far 0 97 0 - 7.9-19.5 QB LEU 84 - QD2 LEU 389 far 0 98 0 - 8.1-11.6 HG2 ARG 70 - QD2 LEU 89 far 0 94 0 - 8.4-13.8 HB2 LEU 86 - QD2 LEU 45 far 0 98 0 - 8.6-14.2 HB2 LEU 45 - QD2 LEU 89 far 0 98 0 - 9.2-14.7 HG LEU 89 - QD2 LEU 45 far 0 73 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.0-2.4 3.1=100 QD1 LEU 65 - HB3 LEU 45 far 0 99 0 - 8.6-12.2 QD2 LEU 89 - HB3 LEU 45 far 0 98 0 - 9.3-14.7 Violated in 0 structures by 0.00 A. Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 45 far 0 99 0 - 8.8-15.2 QD2 LEU 93 - HB3 LEU 45 far 0 73 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.54 A increased from 3.33 A): 1 out of 12 assignments used, quality = 0.81: HA ALA 42 + QD1 LEU 45 OK 81 83 100 98 1.9-3.7 1581=94, 1583/3.1=50, 680/1950=19, 2.9/1951=19...(6) HA GLU 90 - QD1 LEU 89 poor 17 61 28 - 2.2-5.3 HA ALA 43 - QD1 LEU 45 far 5 99 5 - 3.2-6.9 HA GLU 90 - QD1 LEU 389 far 3 61 5 - 3.0-17.8 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 5.5-11.5 HA GLU 90 - QD1 LEU 45 far 0 100 0 - 6.1-12.9 HA2 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.4-10.0 HA LEU 68 - QD1 LEU 389 far 0 31 0 - 7.1-17.6 HA ALA 42 - QD1 LEU 89 far 0 44 0 - 8.4-16.3 HA LEU 68 - QD1 LEU 345 far 0 63 0 - 9.3-21.8 HA ALA 43 - QD1 LEU 89 far 0 58 0 - 9.5-15.2 HA2 GLY 39 - QD1 LEU 89 far 0 39 0 - 9.7-17.3 Violated in 1 structures by 0.01 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.41 A increased from 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 3.0-4.3 686=95, 685/3.0=82, 687/3.0=79, 688/2.1=77...(12) H LEU 93 - HG LEU 45 far 0 71 0 - 9.1-15.5 Violated in 1 structures by 0.00 A. Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.27 A increased from 4.02 A): 1 out of 9 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-4.2 688=95, 686/2.1=92, 685/3.1=76, 687/3.1=73...(14) H LEU 93 - QD1 LEU 89 far 1 45 3 - 4.3-7.9 H GLN 64 - QD1 LEU 389 far 0 52 0 - 5.0-14.3 H LEU 93 - QD1 LEU 389 far 0 45 0 - 7.3-16.8 H LEU 45 - QD1 LEU 89 far 0 60 0 - 7.4-13.8 H LEU 62 - QD1 LEU 89 far 0 60 0 - 7.4-11.4 H LEU 93 - QD1 LEU 45 far 0 85 0 - 8.1-14.5 H LEU 62 - QD1 LEU 389 far 0 60 0 - 8.8-12.2 H GLN 64 - QD1 LEU 89 far 0 52 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.50 A increased from 4.63 A): 2 out of 10 assignments used, quality = 0.90: H ALA 42 + QD1 LEU 45 OK 85 98 88 99 4.1-6.1 2.9/1948=97, ~1583=56, 579/6.8=42 H ALA 43 + QD1 LEU 45 OK 32 68 48 98 4.1-6.3 3.6/1948=91, 123/6.8=38, 8.0/1950=31, 1654/7.7=24...(6) H GLU 85 - QD1 LEU 89 poor 16 54 30 - 4.7-8.3 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 6.8-12.8 HE21 GLN 71 - QD1 LEU 389 far 0 42 0 - 7.3-18.3 H GLU 85 - QD1 LEU 389 far 0 54 0 - 7.7-14.8 H ALA 42 - QD1 LEU 89 far 0 57 0 - 8.1-15.3 H ALA 43 - QD1 LEU 89 far 0 35 0 - 8.5-14.8 HE21 GLN 71 - QD1 LEU 345 far 0 81 0 - 8.6-21.8 H VAL 119 - QD1 LEU 89 far 0 45 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 5.01 A increased from 4.45 A): 1 out of 5 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 1.7-5.2 669=100, 1955/2.1=85, 665/3.1=84, 667/3.1=76...(16) H LEU 87 - QD1 LEU 89 far 4 41 10 - 5.1-6.7 H LEU 87 - QD1 LEU 389 far 0 41 0 - 7.0-13.6 H ARG 46 - QD1 LEU 89 far 0 60 0 - 8.9-15.0 H LEU 87 - QD1 LEU 45 far 0 78 0 - 9.4-14.3 Violated in 2 structures by 0.01 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 4.56 A increased from 3.84 A): 2 out of 10 assignments used, quality = 1.00: H LEU 45 + QD2 LEU 45 OK 100 100 100 100 3.8-4.4 4.4=100 H LEU 93 + QD2 LEU 89 OK 36 81 58 77 3.5-5.7 444/3185=39, 4.6/3200=39, 1863/8.6=14, 4.7/3233=9...(7) H GLN 64 - QD2 LEU 389 far 9 90 10 - 3.5-13.0 H LEU 93 - QD2 LEU 389 far 0 81 0 - 5.1-15.7 H LEU 62 - QD2 LEU 89 far 0 98 0 - 5.6-9.8 H LEU 62 - QD2 LEU 389 far 0 98 0 - 6.8-10.4 H LEU 93 - QD2 LEU 45 far 0 85 0 - 8.1-12.2 H GLN 64 - QD2 LEU 89 far 0 90 0 - 8.4-12.1 H GLN 64 - QD2 LEU 345 far 0 93 0 - 8.4-17.1 H LEU 45 - QD2 LEU 89 far 0 98 0 - 8.6-13.1 Violated in 0 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 2 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 3.5-4.9 748=100, 1958/764=74, 745/6.4=34, 132/7.8=28...(8) H ARG 48 - QD2 LEU 89 far 0 98 0 - 8.9-11.8 Violated in 0 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.8-4.6 665/3.1=75, 3.6/764=74, 5.1=73, 667/1942=68...(17) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.4-7.8 H LEU 87 - QD2 LEU 389 far 0 62 0 - 7.3-13.7 Violated in 1 structures by 0.00 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.3-3.6 3.6=100 H LEU 87 - HA LEU 362 far 0 78 0 - 8.0-12.2 H LEU 87 - HA LEU 62 far 0 78 0 - 8.4-11.2 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 3 out of 9 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.5-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 21 72 33 88 3.0-5.9 180/3.6=51, 911/5.0=30, 201/203=17, 6.8=16...(14) H LEU 62 - HA LEU 362 far 4 82 5 - 1.7-8.5 H GLN 64 - HA LEU 362 far 2 72 3 - 3.8-10.1 H LEU 93 - HA LEU 62 far 0 64 0 - 4.9-8.7 H LEU 93 - HA LEU 362 far 0 64 0 - 6.3-11.8 H LEU 93 - HA LEU 45 far 0 85 0 - 7.2-13.4 H GLN 64 - HA LEU 345 far 0 93 0 - 8.6-17.9 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 3 assignments used, quality = 0.96: H ARG 48 + HA LEU 45 OK 96 100 100 96 3.0-4.2 138/759=59, 748/764=52, 132/673=44, 745/5.3=31...(7) H ARG 48 - HA LEU 362 far 0 82 0 - 9.0-16.6 H ARG 48 - HA LEU 62 far 0 82 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 1 out of 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 LEU 87 - QB ARG 46 far 0 76 0 - 9.9-12.5 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 2.2-3.9 664/2.1=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 2.1-3.4 661=90, 664/2.2=89, 1961/2.1=83, 2.9/1170=81...(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 2.6-4.5 235/2.5=92, 3562/2.5=76, 3.0/3552=73, 3568/3.3=67...(19) H ILE 100 - QD ARG 103 far 2 95 3 - 4.6-7.7 H ILE 100 - QD ARG 403 far 0 95 0 - 6.0-21.2 QE PHE 47 - QD ARG 46 far 0 100 0 - 6.5-8.7 H GLU 67 - QD ARG 46 far 0 87 0 - 8.3-12.7 H GLU 67 - QD ARG 346 far 0 87 0 - 8.6-18.0 H TRP 72 - QD ARG 46 far 0 73 0 - 8.6-11.9 H ARG 103 - QD ARG 403 far 0 90 0 - 9.4-24.9 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.9-13.3 Violated in 1 structures by 0.01 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 4 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 - 6.1-7.1 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 6.5-10.5 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 8.7-15.2 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 4 assignments used, quality = 0.97: QB ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.0 2.1=100 HB3 GLU 113 - QG ARG 346 far 0 89 0 - 7.4-21.6 HB2 LEU 65 - QG ARG 46 far 0 97 0 - 7.7-11.1 HB3 GLU 81 - QG ARG 346 far 0 100 0 - 8.2-24.6 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 13 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.3 2.2=100 HB3 ARG 103 + QD ARG 103 OK 67 80 95 89 1.9-2.9 3.3=56, 3.0/3552=28, ~448=25, 4.0/1963=17...(11) HB3 GLU 125 - QD ARG 103 far 2 97 3 - 2.8-9.7 HG LEU 122 - QD ARG 103 far 0 97 0 - 3.9-6.8 HG LEU 118 - QD ARG 103 far 0 97 0 - 5.0-10.1 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 6.5-8.6 HB3 GLN 101 - QD ARG 403 far 0 87 0 - 7.1-23.9 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 8.2-11.3 HB3 GLU 81 - QD ARG 346 far 0 100 0 - 8.5-24.1 HG LEU 118 - QD ARG 403 far 0 97 0 - 8.5-23.1 HG LEU 122 - QD ARG 403 far 0 97 0 - 9.1-23.4 HB3 GLU 113 - QD ARG 346 far 0 89 0 - 9.3-22.3 HB2 LEU 93 - QD ARG 103 far 0 96 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 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 - 5.6-16.1 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 7.0-8.7 HE21 GLN 105 - HB3 PHE 92 far 0 61 0 - 8.3-12.1 QD PHE 47 - HB3 PHE 392 far 0 66 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 1 out of 7 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.8 4.1=100 HE21 GLN 64 - HB3 PHE 392 far 6 65 10 - 3.0-12.8 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 7.8-13.7 HE21 GLN 64 - HB3 PHE 47 far 0 99 0 - 8.2-13.5 HE21 GLN 64 - HB3 PHE 347 far 0 99 0 - 8.3-17.6 H PHE 47 - HB3 PHE 347 far 0 99 0 - 9.2-21.6 H PHE 47 - HB3 PHE 92 far 0 63 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 1 out of 4 assignments used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 2.3-3.7 4.1=100 HE21 GLN 64 - HB2 PHE 47 far 0 99 0 - 7.0-12.0 HE21 GLN 64 - HB2 PHE 347 far 0 99 0 - 7.2-16.5 H PHE 47 - HB2 PHE 347 far 0 99 0 - 9.2-20.8 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.7 2.4=100 QD PHE 47 - HB2 PHE 347 far 0 100 0 - 5.2-15.1 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 2.0-3.6 3.7=100 QD PHE 47 - HA PHE 347 far 0 100 0 - 7.1-17.2 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 far 17 95 18 - 2.7-10.8 QG ARG 66 + HA PHE 347 far 3 60 5 - 4.0-12.1 QG ARG 66 + HA PHE 47 far 0 60 0 - 5.7-10.0 QB ALA 63 + HA PHE 47 far 0 95 0 - 7.0-11.1 Violated in 12 structures by 1.56 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.8-4.0 2486=99, 2.1/2487=51, 2511/3.7=51, 2512/3.0=43...(10) QD1 LEU 68 - HA PHE 347 far 0 100 0 - 6.7-16.7 Violated in 1 structures by 0.00 A. Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 0 97 0 - 7.5-12.9 QB TYR 52 + HB2 PHE 47 far 0 97 0 - 8.7-13.3 Violated in 20 structures by 4.50 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 7 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.6 2.2=100 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 5.3-10.0 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 5.9-14.0 QB ARG 48 - QD ARG 348 far 0 100 0 - 6.7-21.7 HG LEU 86 - QD ARG 48 far 0 85 0 - 7.0-16.2 HG LEU 87 - QD ARG 48 far 0 78 0 - 8.5-14.1 HG LEU 87 - QD ARG 348 far 0 78 0 - 8.6-16.4 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 lone 2 90 30 7 1.9-6.7 ~1944=3, ~1943=3 QB ALA 43 - QD ARG 48 far 0 78 0 - 5.1-9.4 QG ARG 46 - QD ARG 48 far 0 90 0 - 5.1-8.7 QG ARG 46 - QD ARG 348 far 0 90 0 - 5.6-23.3 QB ALA 95 - QD ARG 348 far 0 85 0 - 6.0-15.7 QB ALA 95 - QD ARG 48 far 0 85 0 - 6.1-9.4 QG ARG 48 - QD ARG 348 far 0 95 0 - 7.6-22.0 QB ALA 43 - QD ARG 348 far 0 78 0 - 7.9-19.7 HG LEU 45 - QD ARG 348 far 0 90 0 - 9.4-27.5 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 - 7.6-22.0 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 1.9-2.6 2.2=100 QD ARG 48 - QB ARG 348 far 0 100 0 - 6.7-21.7 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 5.44 A increased from 4.58 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 47 + QD ARG 48 OK 97 97 100 100 2.5-5.5 2.2/1982=78, 1987/2.1=77, 4.3/744=65, ~1345=59...(9) QD PHE 47 - QD ARG 348 far 12 97 13 - 4.8-17.6 HE21 GLN 105 - QD ARG 48 far 4 73 5 - 5.2-12.7 Violated in 3 structures by 0.02 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 5.39 A increased from 4.79 A): 1 out of 6 assignments used, quality = 0.80: QE PHE 47 + QD ARG 48 OK 80 87 93 100 2.4-5.8 1345/2.5=81, 2.2/1981=76, 1988/2.1=76, ~1346=59...(8) H GLU 67 - QD ARG 348 far 15 100 15 - 3.2-15.9 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 6.3-11.8 QE PHE 47 - QD ARG 348 far 0 87 0 - 6.7-17.1 HH2 TRP 72 - QD ARG 48 far 0 97 0 - 6.8-13.3 H GLU 67 - QD ARG 48 far 0 100 0 - 9.7-13.9 Violated in 2 structures by 0.03 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 2.1-4.9 5.2=100 H ARG 48 - QD ARG 348 far 0 99 0 - 5.9-23.3 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 1 assignment used, quality = 0.00: H GLN 105 + QD ARG 48 far 0 60 0 - 6.1-15.5 Violated in 20 structures by 6.19 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 - 7.0-23.5 Violated in 0 structures by 0.00 A. Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.3-5.1 2.2/1988=72, 1981/2.1=70, 4.3/747=70, 1998/3.4=58...(11) HE21 GLN 105 - QG ARG 48 far 5 93 5 - 4.8-11.1 QD PHE 47 - QG ARG 348 far 2 100 3 - 5.2-17.0 Violated in 1 structures by 0.01 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 1 out of 6 assignments used, quality = 0.69: QE PHE 47 + QG ARG 48 OK 69 87 80 100 2.3-5.9 2.2/1987=82, 1982/2.1=81, 1345/2.9=79, ~1981=58...(10) H GLU 67 - QG ARG 348 far 15 100 15 - 4.1-15.4 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 6.3-11.6 QE PHE 47 - QG ARG 348 far 0 87 0 - 7.1-16.3 HH2 TRP 72 - QG ARG 48 far 0 97 0 - 7.3-12.9 H GLU 67 - QG ARG 48 far 0 100 0 - 9.5-12.7 Violated in 3 structures by 0.03 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 1.6-4.0 4.4=99 H ARG 48 - QG ARG 348 far 0 100 0 - 7.4-22.8 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 2.9=100 HE ARG 48 - QG ARG 348 far 0 99 0 - 8.4-22.5 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 2.0-2.4 3.3=100 H ARG 48 - QB ARG 348 far 0 100 0 - 7.9-22.2 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 3 assignments used, quality = 0.00: H GLN 59 + QB ARG 348 far 0 83 0 - 9.6-15.2 H GLU 53 + QB ARG 348 far 0 78 0 - 10.0-19.5 H GLN 101 + QB ARG 48 far 0 65 0 - 10.0-15.5 Violated in 20 structures by 6.25 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 2.0-3.7 4.0=100 H CYS 49 - QB ARG 348 far 0 100 0 - 7.2-22.5 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 = 0.87: QE PHE 47 + QB ARG 48 OK 87 100 88 99 2.7-4.8 ~1987=58, ~1981=55, 1982/2.2=54, 1988/2.1=53...(7) H GLU 67 - QB ARG 348 far 14 83 18 - 4.0-14.8 QE PHE 47 - QB ARG 348 far 0 100 0 - 7.2-15.8 HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.2-10.8 H TRP 72 - QB ARG 48 far 0 78 0 - 9.2-13.1 H GLU 67 - QB ARG 48 far 0 83 0 - 9.5-12.0 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 = 0.60: HE22 GLN 91 + HA ARG 48 OK 60 97 65 95 1.5-6.4 1.7/414=93, 1162/3.4=22, ~1064=11 HE22 GLN 91 - HA ARG 348 far 5 97 5 - 4.6-18.8 Violated in 2 structures by 0.08 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 4 assignments used, quality = 0.54: HE21 GLN 91 + HA ARG 48 OK 54 87 65 97 2.0-5.9 414=84, 1.7/1995=69, ~1162=14, 1064/3.4=11 HE21 GLN 91 - HA ARG 348 far 4 87 5 - 5.0-18.8 HE22 GLN 101 - HA ARG 48 far 0 76 0 - 5.9-10.1 HE22 GLN 105 - HA ARG 48 far 0 100 0 - 7.6-13.7 Violated in 2 structures by 0.06 A. Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 1 out of 5 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.0-3.9 141/3.6=90, 770=90, 773/6.0=47, 777/3.4=43...(7) QD PHE 92 - HA ARG 48 far 0 89 0 - 6.8-10.0 H PHE 50 - HA ARG 348 far 0 99 0 - 7.1-20.8 HE22 GLN 59 - HA ARG 348 far 0 95 0 - 8.1-15.5 QD PHE 92 - HA ARG 348 far 0 89 0 - 9.1-14.5 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 96 97 100 99 2.5-4.1 6.0=74, 1987/3.4=64, 1981/1185=59, ~1994=54...(6) QD PHE 47 - HA ARG 348 far 0 97 0 - 5.9-16.7 HE21 GLN 105 - HA ARG 48 far 0 73 0 - 7.3-13.4 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 2.9-3.5 3.6=100 H CYS 49 - HA ARG 348 far 0 100 0 - 8.0-22.7 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 - 9.2-22.4 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 0 100 0 - 5.3-16.9 H LEU 89 + HA ARG 48 far 0 100 0 - 8.0-11.5 H LEU 68 + HA ARG 48 far 0 100 0 - 8.0-10.2 H GLN 59 + HA ARG 348 far 0 85 0 - 9.1-14.5 Violated in 20 structures by 1.87 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.60: HA ARG 46 + HB2 CYS 49 OK 60 90 70 95 2.0-6.4 2003/1.8=82, 757/760=69, 6.3/3185=4 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 6.7-11.3 HA PHE 92 - HB2 CYS 49 far 0 100 0 - 9.0-12.2 Violated in 16 structures by 0.42 A. Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 5.50 A increased from 4.88 A): 1 out of 3 assignments used, quality = 0.74: HA ARG 46 + HB3 CYS 49 OK 74 92 85 95 2.2-5.9 2002/1.8=82, 757/761=71 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 6.8-11.2 HA PHE 92 - HB3 CYS 49 far 0 100 0 - 9.2-12.6 Violated in 7 structures by 0.13 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 3.6-4.6 4.4=100 HE22 GLN 64 - HB3 CYS 349 far 0 95 0 - 6.0-20.0 HE22 GLN 64 - HB3 CYS 49 far 0 95 0 - 6.5-15.9 H PHE 50 - HB3 CYS 349 far 0 97 0 - 9.8-24.9 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.1-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 1 out of 4 assignments used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.6-4.5 4.4=100 HE22 GLN 64 - HB2 CYS 349 far 0 95 0 - 5.8-20.0 HE22 GLN 64 - HB2 CYS 49 far 0 95 0 - 6.6-14.7 H PHE 50 - HB2 CYS 349 far 0 97 0 - 8.2-24.3 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 2.2-3.6 4.0=100 H CYS 49 - HB2 CYS 349 far 0 99 0 - 8.9-26.5 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 = 0.40: QB ALA 95 + HB3 PHE 50 OK 40 99 40 100 1.9-6.9 278/2.5=98, 1714/1.8=81, 1723/4.4=61, 1711/2011=59...(14) QB ALA 95 - HB3 PHE 350 far 10 99 10 - 4.0-12.4 QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.3-7.2 QG ARG 66 - HB3 PHE 350 far 0 65 0 - 6.1-11.5 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 6.3-11.1 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.6-10.0 QG ARG 48 - HB3 PHE 350 far 0 100 0 - 7.1-19.1 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 8.7-12.3 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 9.0-11.2 Violated in 7 structures by 0.32 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.47: QD1 LEU 68 + HB3 PHE 50 OK 47 100 48 100 3.4-6.3 279/2.5=95, 2498=94, 2013/1.8=60, 269/4.4=58 QD1 LEU 68 - HB3 PHE 350 far 0 100 0 - 7.3-15.7 Violated in 16 structures by 0.99 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.50 A increased from 5.30 A): 1 out of 7 assignments used, quality = 0.72: QD1 LEU 65 + HB3 PHE 50 OK 72 96 75 100 2.0-5.9 2.1/2011=97, 284/2.5=91, ~281=81, ~283=78...(9) QD1 LEU 65 - HB3 PHE 350 far 2 96 3 - 5.2-10.6 QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.5-9.8 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 7.9-13.4 QD2 LEU 89 - HB3 PHE 350 far 0 100 0 - 8.6-15.5 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 8.6-11.9 QD1 LEU 87 - HB3 PHE 350 far 0 100 0 - 9.0-14.4 Violated in 5 structures by 0.05 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 2.1-4.3 2370=100, 281/2.5=87, 2014/1.8=69, 779/775=59...(12) QD2 LEU 65 - HB3 PHE 350 far 2 100 3 - 4.5-11.9 HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.8-12.9 Violated in 1 structures by 0.00 A. Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 1 out of 8 assignments used, quality = 0.47: QB ALA 95 + HB2 PHE 50 OK 47 100 48 100 1.8-6.8 278/2.5=97, 1714=97, 2008/1.8=83, 1723/4.4=65...(14) QB ALA 95 - HB2 PHE 350 far 12 100 13 - 4.5-12.3 QG ARG 48 - HB2 PHE 50 far 2 100 3 - 5.2-7.0 QG ARG 48 - HB2 PHE 350 far 0 100 0 - 5.8-19.5 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 6.1-11.0 QG ARG 66 - HB2 PHE 350 far 0 78 0 - 6.5-12.8 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.8-13.3 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 8.9-11.4 Violated in 5 structures by 0.35 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 5.50 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.85: QD1 LEU 68 + HB2 PHE 50 OK 85 100 85 100 2.6-6.2 279/2.5=99, 2009/1.8=95, 269/4.4=75, 2484=25 QD1 LEU 68 - HB2 PHE 350 far 0 100 0 - 6.3-15.4 Violated in 9 structures by 0.32 A. Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.65 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 65 + HB2 PHE 50 OK 95 100 95 100 2.1-5.1 281/2.5=93, 2011/1.8=86, 779/772=67, 2359=61...(13) QD2 LEU 65 - HB2 PHE 350 far 2 100 3 - 4.5-11.7 HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.3-13.2 Violated in 1 structures by 0.02 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 10 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.2-3.0 775=99, 772/1.8=86, 779/2370=34, ~81=29...(8) HE22 GLN 64 - HB3 PHE 350 far 8 63 13 - 1.9-16.3 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 4.4-10.3 QD PHE 92 - HB3 PHE 50 far 0 85 0 - 5.4-9.1 H PHE 50 - HB3 PHE 350 far 0 100 0 - 6.9-19.6 HE22 GLN 59 - HB3 PHE 350 far 0 92 0 - 6.9-13.8 QD PHE 92 - HB3 PHE 350 far 0 85 0 - 6.9-12.1 HE22 GLN 59 - HB3 PHE 50 far 0 92 0 - 8.3-14.5 HZ PHE 92 - HB3 PHE 50 far 0 99 0 - 8.4-13.2 HZ PHE 92 - HB3 PHE 350 far 0 99 0 - 8.6-15.1 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 3.1-4.2 4.6=100 H ALA 63 - HB3 PHE 350 far 17 99 18 - 3.4-12.2 H HIS 51 - HB3 PHE 350 far 12 100 13 - 4.4-19.0 H ALA 63 - HB3 PHE 50 far 5 99 5 - 4.9-9.4 H GLU 90 - HB3 PHE 50 far 0 65 0 - 8.8-12.1 H THR 56 - HB3 PHE 50 far 0 100 0 - 8.9-14.0 H THR 56 - HB3 PHE 350 far 0 100 0 - 9.6-20.4 Violated in 0 structures by 0.00 A. Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.6 2.5=100 QD PHE 50 - HB3 PHE 350 far 0 100 0 - 4.3-15.5 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 5.2-8.9 QE PHE 92 - HB3 PHE 350 far 0 60 0 - 6.6-12.4 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 6.7-10.9 HD2 HIS 51 - HB3 PHE 350 far 0 89 0 - 7.6-20.2 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB3 PHE 350 far 17 99 18 - 2.0-14.9 HE21 GLN 105 - HB3 PHE 50 far 0 65 0 - 8.8-14.7 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 10 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.2-3.0 772=100, 775/1.8=84, 4.5/781=32, 779/2014=31...(9) HE22 GLN 64 - HB2 PHE 350 far 3 63 5 - 3.4-15.8 HE22 GLN 64 - HB2 PHE 50 far 2 63 3 - 3.6-10.1 QD PHE 92 - HB2 PHE 50 far 0 85 0 - 5.7-9.0 HE22 GLN 59 - HB2 PHE 350 far 0 92 0 - 6.4-13.0 H PHE 50 - HB2 PHE 350 far 0 100 0 - 6.5-19.4 HE22 GLN 59 - HB2 PHE 50 far 0 92 0 - 6.8-14.4 QD PHE 92 - HB2 PHE 350 far 0 85 0 - 8.0-11.5 HZ PHE 92 - HB2 PHE 50 far 0 99 0 - 8.2-12.7 HZ PHE 92 - HB2 PHE 350 far 0 99 0 - 8.4-14.8 Violated in 0 structures by 0.00 A. Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.7 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 4.2-9.2 QD PHE 50 - HB2 PHE 350 far 0 100 0 - 4.6-15.3 HD2 HIS 51 - HB2 PHE 350 far 0 89 0 - 6.8-20.2 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 6.9-10.6 QE PHE 92 - HB2 PHE 350 far 0 60 0 - 7.5-12.3 Violated in 0 structures by 0.00 A. Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.5 4.4=100 QE PHE 50 - HB2 PHE 350 poor 20 100 20 - 3.1-14.7 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 5 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 2.5-4.2 4.6=100 H ALA 63 - HB2 PHE 350 far 16 93 18 - 4.0-12.4 H ALA 63 - HB2 PHE 50 far 7 93 8 - 4.9-9.1 H HIS 51 - HB2 PHE 350 far 5 97 5 - 5.0-18.7 H THR 56 - HB2 PHE 50 far 0 100 0 - 8.1-13.8 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.50 A increased from 5.40 A): 1 out of 2 assignments used, quality = 0.85: H CYS 49 + HB3 PHE 50 OK 85 87 98 100 3.7-5.8 141/775=86, 2026/1.8=83, 756/3.0=63, 7.2=45...(7) H CYS 49 - HB3 PHE 350 far 0 87 0 - 9.4-21.5 Violated in 5 structures by 0.03 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 2 assignments used, quality = 0.84: H CYS 49 + HB2 PHE 50 OK 84 96 88 100 3.9-5.9 141/772=93, 2025/1.8=79, 756/3.0=67, 7.2=43...(9) H CYS 49 - HB2 PHE 350 far 0 96 0 - 9.1-21.4 Violated in 4 structures by 0.06 A. Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 1 out of 12 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.7-2.9 3.0=100 HE22 GLN 64 - HA PHE 50 far 6 63 10 - 3.3-10.8 HE22 GLN 64 - HA PHE 350 far 3 63 5 - 3.7-16.5 H PHE 50 - HA PHE 350 far 0 100 0 - 4.7-20.5 HE22 GLN 107 - HA GLU 399 far 0 86 0 - 6.5-28.0 HE22 GLN 59 - HA PHE 350 far 0 92 0 - 7.6-14.3 QD PHE 92 - HA PHE 50 far 0 85 0 - 7.7-10.1 HE22 GLN 59 - HA PHE 50 far 0 92 0 - 8.3-14.8 HZ PHE 92 - HA PHE 350 far 0 99 0 - 8.5-15.9 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.2-12.2 QD PHE 92 - HA PHE 350 far 0 85 0 - 9.2-12.6 HZ PHE 92 - HA PHE 50 far 0 99 0 - 9.6-13.3 Violated in 0 structures by 0.00 A. Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 1 out of 7 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 1.9-3.2 3.7=100 HD2 HIS 51 - HA PHE 50 poor 18 89 25 82 3.1-7.3 69=38, 4.0/2041=34, 320/796=27, 4.0/2038=26...(7) QD PHE 50 - HA PHE 350 far 0 100 0 - 6.0-16.1 HD2 HIS 51 - HA PHE 350 far 0 89 0 - 6.5-20.3 QE PHE 92 - HA PHE 350 far 0 60 0 - 7.9-13.6 QE PHE 92 - HA PHE 50 far 0 60 0 - 8.3-11.1 HD2 HIS 51 - HA GLU 99 far 0 70 0 - 9.0-17.2 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 6 assignments used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.1-2.5 796=100, 781/3.0=35, 75/81=32, 782/2041=26...(8) H HIS 51 - HA PHE 350 far 0 100 0 - 5.8-19.3 H ALA 63 - HA PHE 50 far 0 99 0 - 6.1-11.1 H ALA 63 - HA PHE 350 far 0 99 0 - 6.2-13.0 H THR 56 - HA PHE 50 far 0 100 0 - 8.2-13.0 H THR 56 - HA PHE 350 far 0 100 0 - 9.0-19.7 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 2.6-2.9 3.0=100 H GLU 99 - HA GLU 399 far 0 100 0 - 8.8-24.5 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 H ARG 103 - HA GLU 99 far 2 98 3 - 4.0-6.2 QE PHE 47 - HA PHE 50 far 0 85 0 - 6.3-8.6 QE PHE 47 - HA PHE 350 far 0 85 0 - 7.0-16.2 H GLU 67 - HA PHE 50 far 0 61 0 - 8.5-13.5 H ARG 103 - HA GLU 399 far 0 98 0 - 8.6-26.2 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 6 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 4.1-5.1 454/3.6=85, 453/3.0=70, 4.4/2034=58, 474/5.3=57...(15) H GLY 127 - HA GLU 99 far 12 98 13 - 3.3-16.8 H ALA 116 - HA PHE 350 far 0 54 0 - 7.0-17.6 H GLN 59 - HA PHE 350 far 0 81 0 - 7.3-13.5 H GLN 59 - HA PHE 50 far 0 81 0 - 8.7-13.4 H GLY 127 - HA GLU 399 far 0 98 0 - 8.8-27.9 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 5.15 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.76: H ALA 102 + HA GLU 99 OK 76 79 100 96 4.2-5.0 2241/3.4=56, 3437/5.4=48, 467/6.5=43, 3533/8.0=26...(8) H LEU 62 - HA PHE 50 far 0 65 0 - 7.0-9.7 H LEU 62 - HA PHE 350 far 0 65 0 - 8.3-13.0 H GLY 106 - HA GLU 399 far 0 52 0 - 8.6-29.2 H GLY 106 - HA GLU 99 far 0 52 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 5.11 A increased from 4.54 A): 1 out of 14 assignments used, quality = 1.00: QG2 ILE 100 + HA GLU 99 OK 100 100 100 100 4.3-4.9 1612/2.5=94, 1674/3.6=80, 1613/3.4=79, 422/5.3=62...(19) QD1 ILE 100 - HA GLU 99 far 4 71 5 - 4.8-6.8 QG2 ILE 100 - HA GLU 399 far 0 100 0 - 6.3-17.1 QD1 ILE 100 - HA GLU 399 far 0 71 0 - 6.6-15.9 QD2 LEU 118 - HA GLU 399 far 0 97 0 - 6.9-21.3 QD1 LEU 118 - HA GLU 399 far 0 65 0 - 7.0-20.3 HB3 LEU 96 - HA GLU 99 far 0 92 0 - 7.4-10.5 QG1 VAL 88 - HA PHE 50 far 0 85 0 - 7.6-10.2 QD2 LEU 118 - HA PHE 350 far 0 80 0 - 8.0-19.6 QD1 LEU 118 - HA GLU 99 far 0 65 0 - 8.1-12.3 HB3 LEU 96 - HA PHE 50 far 0 74 0 - 9.3-11.3 QG1 VAL 88 - HA PHE 350 far 0 85 0 - 9.4-12.8 QD1 ILE 100 - HA PHE 50 far 0 54 0 - 9.5-11.8 QD1 LEU 118 - HA PHE 350 far 0 50 0 - 9.8-19.7 Violated in 0 structures by 0.00 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 5.50 A increased from 4.94 A): 1 out of 2 assignments used, quality = 0.62: QD2 LEU 65 + HA PHE 50 OK 62 85 73 100 3.2-6.5 281/81=92, 779/3.0=89, 2011/3.0=88, 2014/3.0=83...(10) QD2 LEU 65 - HA PHE 350 far 0 85 0 - 6.7-12.8 Violated in 4 structures by 0.13 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 - 5.7-12.1 QD1 LEU 62 + HA PHE 50 far 0 65 0 - 7.5-10.3 Violated in 20 structures by 2.99 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 10 100 10 - 1.6-19.9 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 5.50 A increased from 4.65 A): 1 out of 6 assignments used, quality = 0.97: HA PHE 50 + HB3 HIS 51 OK 97 97 100 100 4.9-5.6 2041/1.8=96, 796/4.0=87, 6.2=71, 81/6.4=52...(7) HA PHE 50 - HB3 HIS 351 far 15 97 15 - 5.0-19.6 HA GLN 64 - HB3 HIS 51 far 0 97 0 - 7.0-15.3 HA PRO 98 - HB3 HIS 51 far 0 57 0 - 7.5-15.3 HA GLN 64 - HB3 HIS 351 far 0 97 0 - 9.1-16.0 HA ALA 102 - HB3 HIS 51 far 0 100 0 - 9.9-17.6 Violated in 6 structures by 0.03 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.2-2.4 3.0=100 HA HIS 51 - HB3 HIS 351 lone 2 100 25 5 1.7-17.2 651=2, 86/1.8=1 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 4 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 HIS 51 - HB2 HIS 351 far 10 100 10 - 1.6-19.9 HB3 CYS 49 - HB2 HIS 351 far 0 100 0 - 6.8-25.0 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.96: HA PHE 50 + HB2 HIS 51 OK 96 97 100 98 3.9-4.4 796/782=77, 2038/1.8=57, 6.2=42, 69/4.0=38...(7) HA PHE 50 - HB2 HIS 351 far 0 97 0 - 5.6-20.4 HA GLN 64 - HB2 HIS 51 far 0 97 0 - 6.3-14.4 HA GLN 64 - HB2 HIS 351 far 0 97 0 - 8.1-16.9 HA PRO 98 - HB2 HIS 51 far 0 57 0 - 8.2-15.6 HA ALA 102 - HB2 HIS 51 far 0 100 0 - 10.0-17.8 Violated in 0 structures by 0.00 A. Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 0 out of 9 assignments used, quality = 0.00: HG2 PRO 58 + HB3 HIS 351 far 4 89 5 - 3.2-13.5 HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 5.7-13.3 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 6.4-12.6 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 6.6-9.6 HB VAL 119 + HB3 HIS 51 far 0 99 0 - 7.1-15.1 HB VAL 119 + HB3 HIS 351 far 0 99 0 - 7.1-16.1 HG2 PRO 58 + HB3 HIS 51 far 0 89 0 - 7.3-12.3 HB2 GLN 64 + HB3 HIS 351 far 0 100 0 - 7.7-16.1 QG GLU 54 + HB3 HIS 351 far 0 93 0 - 8.9-15.1 Violated in 18 structures by 1.48 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 5.50 A increased from 4.56 A): 2 out of 8 assignments used, quality = 0.86: QG GLU 53 + HB3 HIS 51 OK 82 100 83 100 3.9-6.2 2089/4.0=78, 2086/1.8=61, 2092/5.3=54, 2084/6.0=52...(10) QG GLU 53 + HB3 HIS 351 OK 21 100 28 75 2.0-15.5 2048/1.8=74, 8.6/651=2, 2092/257=1 HB3 GLN 64 - HB3 HIS 51 far 7 98 8 - 5.1-12.6 HB2 GLU 60 - HB3 HIS 351 far 4 73 5 - 4.9-9.7 HB2 GLU 60 - HB3 HIS 51 far 2 73 3 - 5.4-13.2 HB3 GLN 64 - HB3 HIS 351 far 0 98 0 - 7.4-17.1 QB GLU 67 - HB3 HIS 51 far 0 63 0 - 9.6-17.3 HB2 LEU 118 - HB3 HIS 51 far 0 60 0 - 9.7-19.7 Violated in 5 structures by 0.14 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 10 assignments used, quality = 0.00: HB3 PRO 97 + HB3 HIS 51 far 5 98 5 - 4.7-11.4 HB3 GLU 60 + HB3 HIS 351 far 4 81 5 - 4.4-8.7 HB3 GLU 60 + HB3 HIS 51 far 0 81 0 - 5.2-13.3 HG3 GLN 101 + HB3 HIS 51 far 0 65 0 - 5.3-14.3 QB GLU 54 + HB3 HIS 351 far 0 99 0 - 7.8-15.3 HG LEU 93 + HB3 HIS 51 far 0 60 0 - 8.1-16.5 QB GLU 54 + HB3 HIS 51 far 0 99 0 - 8.2-10.0 HB2 GLU 113 + HB3 HIS 351 far 0 98 0 - 8.7-19.5 QB GLU 99 + HB3 HIS 51 far 0 83 0 - 9.1-15.1 HB3 PRO 97 + HB3 HIS 351 far 0 98 0 - 9.5-19.2 Violated in 15 structures by 0.57 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 51 far 10 81 13 - 3.8-11.6 HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 7.3-10.8 HG LEU 96 + HB3 HIS 351 far 0 81 0 - 8.5-15.9 HG2 GLN 91 + HB3 HIS 351 far 0 92 0 - 9.4-17.4 Violated in 18 structures by 1.88 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.66: QB ALA 95 + HB3 HIS 51 OK 66 97 68 100 2.4-5.8 4174=95, 1718/3.0=83, 2051/1.8=58, 1727/4.3=54...(15) QB ALA 95 - HB3 HIS 351 far 2 97 3 - 4.7-12.6 QG ARG 48 - HB3 HIS 351 far 0 100 0 - 5.4-20.4 QG ARG 48 - HB3 HIS 51 far 0 100 0 - 7.0-11.3 Violated in 4 structures by 0.08 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 8 assignments used, quality = 0.00: HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 4.7-12.9 HG2 PRO 58 + HB2 HIS 351 far 0 89 0 - 4.9-15.1 HB2 GLN 64 + HB2 HIS 351 far 0 100 0 - 6.6-16.8 HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 7.5-13.2 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 7.8-10.8 HB VAL 119 + HB2 HIS 351 far 0 99 0 - 8.0-17.2 HB VAL 119 + HB2 HIS 51 far 0 99 0 - 8.6-15.9 HG2 PRO 58 + HB2 HIS 51 far 0 89 0 - 9.0-13.0 Violated in 20 structures by 1.61 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 0 out of 10 assignments used, quality = 0.00: QG GLU 53 - HB2 HIS 51 far 6 83 8 - 4.7-6.5 HB3 GLN 64 - HB2 HIS 51 far 5 99 5 - 4.2-12.0 QG GLU 53 - HB2 HIS 351 poor 4 83 25 20 3.4-16.7 2086=12, 2043/1.8=9 QB GLN 59 - HB2 HIS 351 far 2 76 3 - 4.6-11.0 HB2 GLU 60 - HB2 HIS 51 far 0 99 0 - 5.3-13.8 HB2 GLU 60 - HB2 HIS 351 far 0 99 0 - 5.5-10.8 HB3 GLN 64 - HB2 HIS 351 far 0 99 0 - 6.4-17.8 QB GLU 67 - HB2 HIS 51 far 0 97 0 - 9.1-16.8 QB GLU 114 - HB2 HIS 351 far 0 85 0 - 9.4-20.1 QB GLN 59 - HB2 HIS 51 far 0 76 0 - 9.6-14.1 Violated in 8 structures by 0.20 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 9 assignments used, quality = 0.00: HB3 GLU 60 + HB2 HIS 351 far 2 81 3 - 4.4-9.9 HG3 GLN 101 + HB2 HIS 51 far 0 65 0 - 5.1-14.7 HB3 GLU 60 + HB2 HIS 51 far 0 81 0 - 5.5-14.0 HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 5.8-11.8 HG LEU 93 + HB2 HIS 51 far 0 60 0 - 7.5-16.7 HB2 GLU 113 + HB2 HIS 351 far 0 98 0 - 8.0-19.9 QB GLU 54 + HB2 HIS 351 far 0 99 0 - 9.3-16.8 QB GLU 54 + HB2 HIS 51 far 0 99 0 - 9.5-11.1 HG LEU 68 + HB2 HIS 51 far 0 93 0 - 9.7-14.3 Violated in 19 structures by 0.98 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 6 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 51 far 2 95 3 - 4.7-9.4 QB ARG 48 + HB2 HIS 351 far 0 100 0 - 5.4-21.1 HB3 GLU 53 + HB2 HIS 351 far 0 95 0 - 5.9-19.0 HB2 LEU 62 + HB2 HIS 51 far 0 71 0 - 6.1-12.7 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 6.4-8.7 HB2 LEU 62 + HB2 HIS 351 far 0 71 0 - 9.7-13.8 Violated in 20 structures by 1.71 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 6 assignments used, quality = 0.65: QB ALA 95 + HB2 HIS 51 OK 65 99 65 100 2.9-6.3 4174/1.8=99, 1718/3.0=91, 792/4.3=62, 787/782=57...(14) QG ARG 48 - HB2 HIS 351 far 7 96 8 - 5.0-21.1 QB ALA 95 - HB2 HIS 351 far 2 99 3 - 5.4-13.1 QG ARG 48 - HB2 HIS 51 far 0 96 0 - 6.0-10.1 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 7.2-14.9 QG ARG 66 - HB2 HIS 51 far 0 92 0 - 9.6-15.2 Violated in 8 structures by 0.13 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.7-3.9 4.0=100 QD PHE 50 + HB3 HIS 51 OK 36 95 40 96 3.2-5.9 278/4174=66, 75/4.0=46, 3.7/2038=40, 6.4=33...(7) HD2 HIS 51 - HB3 HIS 351 far 13 100 13 - 1.9-18.1 QD PHE 50 - HB3 HIS 351 far 5 95 5 - 3.7-15.0 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 5.2-11.9 QE PHE 92 - HB3 HIS 351 far 0 96 0 - 6.9-12.8 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 = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 2.0-3.8 4.3=100 H TYR 52 - HB3 HIS 351 lone 2 100 25 8 2.8-16.0 7.0/2043=4, 151/651=3 Violated in 0 structures by 0.00 A. Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 4.20 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.6-4.0 4.0=100 H HIS 51 - HB3 HIS 351 far 7 99 8 - 4.0-18.6 H THR 56 - HB3 HIS 351 far 0 90 0 - 5.5-15.0 H ALA 117 - HB3 HIS 351 far 0 63 0 - 6.5-17.7 H THR 56 - HB3 HIS 51 far 0 90 0 - 6.7-11.3 H ALA 63 - HB3 HIS 51 far 0 100 0 - 7.1-14.1 H ALA 63 - HB3 HIS 351 far 0 100 0 - 8.7-12.6 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 2.9-3.9 4.0=100 QD PHE 50 + HB2 HIS 51 OK 56 95 63 95 3.4-5.6 4.5/782=54, 81/2041=52, 278/2051=42, 6.4=33...(7) HD2 HIS 51 - HB2 HIS 351 far 10 100 10 - 2.3-19.4 QD PHE 50 - HB2 HIS 351 far 0 95 0 - 5.1-15.6 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 6.1-12.7 QE PHE 92 - HB2 HIS 351 far 0 96 0 - 7.6-13.8 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 7 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 2.3-3.3 782=98, 796/2041=44, 320/4.0=28, 787/2051=23...(8) H HIS 51 - HB2 HIS 351 far 0 99 0 - 4.2-19.5 H ALA 117 - HB2 HIS 351 far 0 63 0 - 6.3-19.1 H THR 56 - HB2 HIS 351 far 0 90 0 - 7.1-16.5 H ALA 63 - HB2 HIS 51 far 0 100 0 - 7.6-13.7 H ALA 63 - HB2 HIS 351 far 0 100 0 - 8.0-13.4 H THR 56 - HB2 HIS 51 far 0 90 0 - 8.2-11.5 Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.56 A increased from 4.30 A): 1 out of 2 assignments used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.5-4.6 4.3=100 H TYR 52 - HB2 HIS 351 far 2 99 3 - 4.0-17.1 Violated in 1 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 1.7-4.1 1713=100, 4166/2.5=76, 246/2.1=58, 1727/791=55...(22) QB ALA 95 + QB TYR 352 OK 37 100 38 98 1.8-7.1 4175/2.1=86, 4176/3.9=51, 5.7/4179=32, 4164/262=30...(7) QG ARG 48 - QB TYR 52 far 0 100 0 - 7.8-11.8 QG ARG 66 - QB TYR 52 far 0 76 0 - 8.4-13.3 QG ARG 48 - QB TYR 352 far 0 100 0 - 8.7-15.5 QG ARG 66 - QB TYR 352 far 0 76 0 - 9.8-13.2 Violated in 0 structures by 0.00 A. Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 5.21 A increased from 4.63 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + QB TYR 52 OK 95 100 95 100 2.7-5.8 252/2.1=94, 240/3.9=80, ~251=67, 1749=63...(13) QD2 LEU 96 + QB TYR 352 OK 25 100 25 100 4.1-6.9 4183/2.1=99, 4179=93, 4182/3.9=76, 5.7/2059=13...(7) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 5.50 A increased from 4.82 A): 4 out of 17 assignments used, quality = 0.98: HD2 PRO 97 + QB TYR 52 OK 87 99 88 100 2.9-5.4 3426/2.1=90, ~241=76, 789/791=74, 1.8/3382=73...(15) HD3 PRO 58 + QB TYR 52 OK 57 100 63 91 3.3-6.3 2161/2.1=45, ~245=44, 2160/3.9=37, ~41=26...(7) HA GLU 54 + QB TYR 52 OK 38 85 45 99 4.8-6.2 2184/2.1=79, 2183/3.9=71, ~2191=49, 7.6=38...(8) HD3 PRO 58 + QB TYR 352 OK 37 100 45 82 1.9-6.8 843/847=33, 2161/2.1=33, 2160/3.9=28, 1751/4179=18...(8) HD2 PRO 97 - QB TYR 352 far 7 99 8 - 4.7-10.6 HA GLU 54 - QB TYR 352 far 6 85 8 - 3.0-11.0 HA GLU 113 - QB TYR 352 lone 3 93 33 10 3.7-12.5 1603/1602=9 HA3 GLY 94 - QB TYR 52 far 0 73 0 - 6.1-9.2 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 6.6-9.6 HA3 GLY 94 - QB TYR 352 far 0 73 0 - 6.8-13.8 HD3 PRO 98 - QB TYR 352 far 0 76 0 - 7.2-15.7 HA GLU 113 - QB TYR 52 far 0 93 0 - 7.3-12.3 HA ARG 48 - QB TYR 52 far 0 78 0 - 8.0-11.3 HD3 PRO 112 - QB TYR 52 far 0 99 0 - 8.4-14.1 HA VAL 104 - QB TYR 352 far 0 92 0 - 8.4-16.1 HD3 PRO 112 - QB TYR 352 far 0 99 0 - 8.9-15.7 HA ARG 48 - QB TYR 352 far 0 78 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 4.10 A increased from 3.45 A): 2 out of 21 assignments used, quality = 0.76: QB ALA 63 + HA GLN 64 OK 61 62 100 99 3.5-4.3 1697/3.0=70, 5.0=56, 2321/3.7=51, 934/3.6=36...(10) QB ALA 117 + HA GLU 114 OK 38 59 93 70 1.7-3.8 1296/577=55, 1693/6.9=18, 5.8/3882=13, 155=5 QB ALA 117 - HA TYR 352 far 12 93 13 - 3.2-13.7 HB3 LEU 68 - HA GLN 64 far 4 50 8 - 2.1-8.8 QG ARG 108 - HA GLU 414 far 0 65 0 - 5.3-26.2 QB ALA 63 - HA GLN 364 far 0 62 0 - 5.4-9.8 QB ALA 63 - HA TYR 52 far 0 95 0 - 5.6-10.1 QB ALA 63 - HA GLU 114 far 0 60 0 - 5.6-13.8 HB3 LEU 68 - HA GLN 364 far 0 50 0 - 5.9-16.2 QB ALA 63 - HA TYR 352 far 0 95 0 - 6.0-11.2 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 6.2-9.1 QB ALA 63 - HA GLU 414 far 0 60 0 - 6.6-14.2 QB ALA 117 - HA GLU 414 far 0 59 0 - 7.1-17.9 HB2 LEU 96 - HA TYR 352 far 0 99 0 - 7.4-13.5 HB2 LEU 96 - HA GLU 414 far 0 65 0 - 7.8-17.6 QB ALA 117 - HA GLN 364 far 0 61 0 - 8.4-17.6 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.5-13.0 QB ALA 117 - HA TYR 52 far 0 93 0 - 8.5-13.0 QB ALA 117 - HA GLN 64 far 0 61 0 - 8.5-17.2 QG ARG 108 - HA GLU 114 far 0 65 0 - 9.4-11.5 HB2 LEU 96 - HA GLU 114 far 0 65 0 - 9.9-14.7 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 20 - 2.2-7.7 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 QE TYR 52 - QB TYR 352 far 17 100 18 - 3.2-8.0 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 2 assignments used, quality = 0.87: QE PHE 50 + QB TYR 52 OK 87 97 90 100 1.8-5.0 1723/1713=73, 262=67, 2071/2.5=56, 797/4.0=50...(10) QE PHE 50 - QB TYR 352 poor 13 97 28 49 3.8-9.8 267/1713=21, 1723/2059=18, 262=17, 2071/90=4 Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.0-2.5 3.4=100 H TYR 52 - QB TYR 352 far 15 100 15 - 3.2-9.9 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 2.3-4.0 4.0=100 H GLU 54 + QB TYR 52 OK 31 93 35 96 3.7-6.1 718/5.3=45, ~2184=42, 6.4=37, 61/2.1=34...(12) H GLU 53 - QB TYR 352 poor 20 100 20 - 1.6-11.0 H GLU 54 - QB TYR 352 far 12 93 13 - 2.1-12.0 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 5.50 A increased from 4.76 A): 1 out of 3 assignments used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.6-5.5 5.7=92, ~149=64, ~62=63, 2.2/41=59...(12) QE TYR 52 - HA TYR 352 far 5 100 5 - 5.2-10.9 QE TYR 52 - HA GLU 414 far 0 67 0 - 8.8-14.0 Violated in 1 structures by 0.00 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 2.8-3.6 3.7=100 QD TYR 52 - HA TYR 352 far 7 92 8 - 3.6-10.6 QD TYR 52 - HA GLU 414 far 0 58 0 - 6.9-14.2 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): 3 out of 16 assignments used, quality = 1.00: QD PHE 50 + HA TYR 52 OK 96 97 100 100 3.8-5.6 278/4166=86, 2.2/2071=65, ~2065=51, ~262=47...(11) HD2 HIS 51 + HA TYR 52 OK 93 100 95 98 3.2-5.6 2089/2084=74, 152/2.9=50, 320/6.3=41, 7.5=39...(7) QD PHE 50 + HA GLN 64 OK 26 64 40 100 3.5-7.2 275/3.0=73, ~264=66, 276/3.0=64, 281/6.5=50...(11) QE PHE 92 - HA GLU 114 poor 13 59 23 - 4.4-7.7 QD PHE 50 - HA GLN 364 far 11 64 18 - 4.2-13.0 QE PHE 92 - HA TYR 52 far 7 93 8 - 5.2-9.9 HD2 HIS 51 - HA TYR 352 far 5 100 5 - 4.4-16.7 QD PHE 50 - HA TYR 352 far 5 97 5 - 5.3-13.5 QD PHE 50 - HA GLU 414 far 5 63 8 - 4.5-16.0 QE PHE 92 - HA TYR 352 far 5 93 5 - 4.8-10.5 HD2 HIS 51 - HA GLU 414 far 0 68 0 - 6.0-21.8 QE PHE 92 - HA GLU 414 far 0 59 0 - 6.5-14.4 QE PHE 92 - HA GLN 364 far 0 61 0 - 6.6-13.7 QE PHE 92 - HA GLN 64 far 0 61 0 - 8.4-12.2 HD2 HIS 51 - HA GLN 364 far 0 70 0 - 9.2-18.6 HD2 HIS 51 - HA GLN 64 far 0 70 0 - 9.3-14.9 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.62 A increased from 4.11 A): 2 out of 6 assignments used, quality = 0.90: QE PHE 50 + HA TYR 52 OK 84 100 88 97 2.4-5.5 1723/4166=58, 2065/2.5=52, 797/2073=48, 72=25...(9) QE PHE 50 + HA GLN 64 OK 36 69 53 99 3.4-6.8 264/3.0=77, 265/3.0=43, ~275=37, ~276=34...(12) QE PHE 50 - HA TYR 352 far 7 100 8 - 4.4-12.8 QE PHE 50 - HA GLU 414 far 5 67 8 - 4.1-15.8 QE PHE 50 - HA GLN 364 far 3 69 5 - 4.3-13.3 QE PHE 50 - HA GLU 114 far 0 67 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 1 out of 6 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.7-2.9 2.9=100 H TYR 52 - HA TYR 352 lone 3 100 23 11 1.3-12.5 791/90=5, ~90=2, 788=2, ~91=1 H GLN 71 - HA GLN 64 far 0 68 0 - 8.2-11.0 H TYR 52 - HA GLU 414 far 0 67 0 - 8.5-18.3 H TYR 52 - HA GLN 364 far 0 69 0 - 9.2-15.8 H TYR 52 - HA GLN 64 far 0 69 0 - 9.9-13.8 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 7 assignments used, quality = 0.98: H GLU 53 + HA TYR 52 OK 98 100 100 98 2.1-2.9 799=94, 2093/2084=32, 150/3.7=28, 803/6.1=15...(7) H GLU 54 - HA TYR 52 far 5 93 5 - 3.5-6.4 H GLU 53 - HA TYR 352 far 0 100 0 - 3.6-14.6 H GLU 54 - HA TYR 352 far 0 93 0 - 5.1-15.7 H GLU 53 - HA GLU 414 far 0 68 0 - 5.7-19.5 H ARG 44 - HA GLN 364 far 0 41 0 - 8.4-16.9 H GLU 54 - HA GLU 414 far 0 59 0 - 9.0-22.3 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 8 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 98 3.6-4.0 1294/3.0=79, 1624=66, ~533=33, ~1693=33...(7) QG2 THR 56 - HA GLU 53 far 11 65 18 - 4.1-6.5 QG2 THR 56 - HA GLU 353 far 7 65 10 - 3.0-13.6 QG2 THR 56 - HA ALA 417 lone 2 62 33 11 1.6-11.7 1773/3.0=9, 704=2 QG2 THR 56 - HA ALA 117 far 0 62 0 - 4.8-13.0 QB ALA 116 - HA GLU 353 far 0 98 0 - 5.4-13.2 QB ALA 116 - HA ALA 417 far 0 96 0 - 5.7-11.3 QB ALA 116 - HA GLU 53 far 0 98 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 9 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLU 53 - QG GLU 353 far 2 100 3 - 1.8-18.1 HG2 ARG 123 - QG GLU 353 far 0 63 0 - 4.2-14.2 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 8.2-13.5 HB ILE 100 - QG GLU 353 far 0 81 0 - 8.2-15.1 HB ILE 100 - QG GLU 53 far 0 81 0 - 8.4-12.9 QB ARG 48 - QG GLU 353 far 0 97 0 - 8.8-19.2 HG3 PRO 112 - QG GLU 353 far 0 63 0 - 8.8-17.3 QB ARG 48 - QG GLU 53 far 0 97 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.26: QB ALA 55 + QG GLU 53 OK 26 99 28 94 2.3-4.9 1709/2.5=46, 817/814=35, 2106/2107=30, 5.2/2078=24...(11) QB ALA 55 - QG GLU 353 far 0 99 0 - 4.2-16.1 HB3 LEU 118 - QG GLU 353 far 0 65 0 - 6.1-20.1 QB ALA 102 - QG GLU 53 far 0 99 0 - 9.8-13.7 Violated in 20 structures by 0.81 A. Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 4.68 A increased from 3.94 A): 1 out of 5 assignments used, quality = 0.94: QG2 THR 56 + QG GLU 53 OK 94 99 95 100 1.6-4.8 3.2/2107=64, 827/823=61, 2081/2.5=59, 818/814=56...(13) QG2 THR 56 - QG GLU 353 far 12 99 13 - 3.2-12.8 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.2-13.8 HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.9-13.0 HB3 LEU 62 - QG GLU 353 far 0 76 0 - 9.2-14.1 Violated in 2 structures by 0.01 A. Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 118 + QG GLU 353 far 2 93 3 - 5.2-17.2 QD2 LEU 118 + QG GLU 353 far 0 100 0 - 5.3-16.8 QG2 ILE 100 + QG GLU 53 far 0 87 0 - 7.0-10.1 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 7.0-9.3 QG2 ILE 100 + QG GLU 353 far 0 87 0 - 7.7-12.5 HB3 LEU 96 + QG GLU 353 far 0 100 0 - 8.9-13.5 QG1 VAL 88 + QG GLU 353 far 0 97 0 - 9.0-14.0 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 9.6-12.5 Violated in 19 structures by 1.80 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 9 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.1-2.4 2.5=100 QG GLU 53 - HB3 GLU 353 far 2 100 3 - 1.8-18.1 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 5.2-9.9 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 5.2-7.6 HB2 GLU 60 - HB3 GLU 353 far 0 57 0 - 6.7-15.8 QB GLN 71 - HG2 ARG 78 far 0 66 0 - 9.0-13.8 QB GLN 71 - HG2 ARG 378 far 0 66 0 - 9.5-16.5 HB3 GLN 64 - HB3 GLU 53 far 0 92 0 - 9.6-14.3 HG3 MET 83 - HG2 ARG 378 far 0 76 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 5.20 A increased from 4.16 A): 1 out of 3 assignments used, quality = 0.89: QG2 THR 56 + HB3 GLU 53 OK 89 93 95 100 2.2-5.2 2078/2.5=81, 2.1/2101=75, 818/816=65, 1775/4.0=59...(10) QG2 THR 56 - HB3 GLU 353 far 7 93 8 - 4.3-15.0 Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 0 out of 8 assignments used, quality = 0.00: ?HB3 LEU 73 + QB ARG 370 poor 20 71 28 - 1.5-6.4 QG2 THR 56 + HB2 GLU 53 far 12 93 13 - 3.7-6.5 ?HB3 LEU 73 + QB ARG 70 far 4 71 5 - 4.3-5.8 QG2 THR 56 + HB2 GLU 353 far 0 93 0 - 4.7-15.4 HG3 GLN 91 + QB ARG 70 far 0 70 0 - 8.3-12.8 HB3 LEU 62 + QB ARG 70 far 0 72 0 - 8.7-12.3 HB3 LEU 62 + QB ARG 370 far 0 72 0 - 8.9-12.5 HG3 GLN 91 + QB ARG 370 far 0 70 0 - 9.0-13.8 Violated in 17 structures by 0.32 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 2.1-2.4 2.5=100 HG3 ARG 70 - QB ARG 370 far 13 72 18 - 3.0-7.4 ?HB3 LEU 73 - QB ARG 370 poor 12 43 28 - 1.5-6.4 QB ALA 117 - HB2 GLU 353 far 2 76 3 - 2.9-17.6 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 7.5-11.0 HB3 ARG 78 - QB ARG 370 far 0 72 0 - 7.5-10.9 QB ALA 63 - QB ARG 70 far 0 86 0 - 8.1-10.7 QB ALA 63 - QB ARG 370 far 0 86 0 - 8.4-9.9 QB ALA 63 - HB2 GLU 353 far 0 100 0 - 8.4-15.0 QB ALA 63 - HB2 GLU 53 far 0 100 0 - 8.5-13.2 HB3 LEU 122 - HB2 GLU 353 far 0 73 0 - 8.7-22.3 HB2 LEU 96 - HB2 GLU 53 far 0 100 0 - 8.9-12.7 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 = 0.95: HA TYR 52 + QG GLU 53 OK 95 100 98 97 2.8-4.1 2073/2093=71, 5.3/96=41, 3.7/2088=37, 6.5=27...(10) HA TYR 52 - QG GLU 353 far 15 100 15 - 3.8-15.2 HA GLU 114 - QG GLU 353 far 0 95 0 - 4.6-19.2 HD2 PRO 58 - QG GLU 353 far 0 98 0 - 5.5-12.0 HD2 PRO 58 - QG GLU 53 far 0 98 0 - 5.8-8.1 HA ALA 63 - QG GLU 53 far 0 100 0 - 9.1-14.7 HA GLN 64 - QG GLU 53 far 0 83 0 - 9.4-14.2 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): 1 out of 13 assignments used, quality = 0.27: HD2 PRO 97 + QG GLU 53 OK 27 99 30 93 4.6-7.6 3426/2088=47, 3423/2087=47, 255/2092=46, 789/7.0=36...(6) HA GLU 54 - QG GLU 53 far 17 100 18 - 4.3-6.3 HD3 PRO 58 - QG GLU 353 far 5 97 5 - 4.7-10.8 HA GLU 113 - QG GLU 353 far 3 63 5 - 5.3-16.0 HD3 PRO 98 - QG GLU 53 far 0 98 0 - 5.9-12.0 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 6.0-8.9 HA GLU 54 - QG GLU 353 far 0 100 0 - 6.4-15.2 HD2 PRO 97 - QG GLU 353 far 0 99 0 - 6.9-14.8 HA VAL 104 - QG GLU 353 far 0 60 0 - 8.1-20.6 HA ARG 48 - QG GLU 53 far 0 99 0 - 9.1-13.3 HA ARG 48 - QG GLU 353 far 0 99 0 - 9.1-19.7 HD3 PRO 98 - QG GLU 353 far 0 98 0 - 9.8-19.7 HA GLU 113 - QG GLU 53 far 0 63 0 - 9.8-15.0 Violated in 17 structures by 1.05 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.50 A increased from 5.03 A): 2 out of 2 assignments used, quality = 0.77: HB2 HIS 51 + QG GLU 53 OK 70 100 70 100 4.7-6.5 4.0/2089=78, 1.8/2043=65, 5.3/2092=54, 6.0/2084=52...(10) HB2 HIS 51 + QG GLU 353 OK 24 100 28 86 3.4-16.7 2048=83, 1.8/2043=17 Violated in 12 structures by 0.20 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 = 0.35: QE TYR 52 + QG GLU 53 OK 35 99 35 100 4.9-6.5 2.2/2088=79, 2068/2084=58, 6.6/2093=50, 2193/5.7=47...(14) QE TYR 52 - QG GLU 353 far 2 99 3 - 5.4-11.3 Violated in 19 structures by 0.59 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 5.43 A increased from 4.58 A): 1 out of 2 assignments used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 3.6-5.4 150/2093=81, 3.7/2084=79, 2.2/2087=76, 6.3/96=54...(16) QD TYR 52 - QG GLU 353 poor 20 99 20 - 3.9-11.6 Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.76: HD2 HIS 51 + QG GLU 53 OK 76 100 90 84 2.1-4.8 4.2/258=41, 4.0/2043=28, 4.0/2086=26, 7.5/2084=17...(8) HD2 HIS 51 - QG GLU 353 far 10 100 10 - 1.9-18.1 QD PHE 50 - QG GLU 53 far 7 93 8 - 3.5-7.1 QD PHE 50 - QG GLU 353 far 0 93 0 - 5.4-14.9 QE PHE 92 - QG GLU 353 far 0 97 0 - 6.4-12.9 QE PHE 92 - QG GLU 53 far 0 97 0 - 7.3-10.9 Violated in 4 structures by 0.08 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 = 0.41: QE PHE 50 + QG GLU 53 OK 41 76 65 84 2.8-6.9 797/2093=52, 262/6.5=25, 8.4/2043=20, 8.4/2086=19...(6) QE PHE 50 - QG GLU 353 far 4 76 5 - 4.7-14.6 QD PHE 47 - QG GLU 53 far 0 73 0 - 9.7-13.8 Violated in 13 structures by 0.32 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.64 A increased from 4.12 A): 2 out of 6 assignments used, quality = 0.91: H THR 56 + QG GLU 53 OK 83 95 88 100 1.7-5.4 814=91, 3.6/2077=73, 3.0/2107=66, 2094/2.5=65...(11) H HIS 51 + QG GLU 53 OK 45 100 48 95 3.2-6.3 320/2089=41, 4.0/2043=34, 782/2086=34, 6.3/2084=34...(9) H THR 56 - QG GLU 353 far 7 95 8 - 4.3-16.3 H HIS 51 - QG GLU 353 far 2 100 3 - 4.8-17.1 H ALA 63 - QG GLU 53 far 0 100 0 - 7.5-12.2 H ALA 63 - QG GLU 353 far 0 100 0 - 9.5-13.9 Violated in 2 structures by 0.01 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 4 assignments used, quality = 0.98: HE1 HIS 51 + QG GLU 53 OK 98 100 100 98 2.8-4.3 258=90, 4.2/2089=62, 5.3/2043=30, 5.3/2086=28 HE1 HIS 51 - QG GLU 353 far 17 100 18 - 3.6-19.0 H GLN 64 - QG GLU 53 far 0 68 0 - 8.0-12.5 H GLN 64 - QG GLU 353 far 0 68 0 - 9.6-16.1 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 = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.7-2.6 801=62, 3.0/96=57, 803/2.5=51, 802/2.5=48...(11) H GLU 53 - QG GLU 353 far 5 100 5 - 3.1-16.3 H GLU 54 - QG GLU 53 far 5 97 5 - 3.0-4.6 H GLU 54 - QG GLU 353 far 0 97 0 - 4.4-16.4 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 = 0.83: H THR 56 + HB3 GLU 53 OK 83 85 98 100 2.0-4.6 816=85, 814/2.5=63, 2096/1.8=60, 2119/2101=52...(11) H THR 56 - HB3 GLU 353 far 6 85 8 - 4.3-18.7 H HIS 51 - HB3 GLU 53 far 2 97 3 - 5.0-9.2 H ALA 117 - HB3 GLU 353 far 2 71 3 - 4.6-18.4 H HIS 51 - HB3 GLU 353 far 0 97 0 - 6.7-19.9 H ALA 63 - HB3 GLU 53 far 0 99 0 - 9.7-14.2 Violated in 1 structures by 0.04 A. Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: H GLU 53 + HB3 GLU 53 OK 99 99 100 99 2.6-3.4 803=80, 2093/2.5=65, 802/1.8=61, ~96=27...(10) H GLU 54 + HB3 GLU 53 OK 41 89 50 93 3.2-4.4 718/3.0=52, 4.6=47, 4.6/803=33, 2097/1.8=25...(11) H GLU 53 - HB3 GLU 353 far 2 99 3 - 3.8-18.3 H GLU 54 - HB3 GLU 353 far 2 89 3 - 3.2-18.3 Violated in 0 structures by 0.00 A. Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 5.42 A increased from 4.82 A): 1 out of 7 assignments used, quality = 0.94: H THR 56 + HB2 GLU 53 OK 94 99 95 100 3.1-5.9 815=94, 816/1.8=92, 814/2.5=86, 1707/1709=76...(9) H THR 56 - HB2 GLU 353 far 7 99 8 - 4.3-18.8 H HIS 51 - HB2 GLU 53 far 5 100 5 - 5.1-9.4 H GLU 90 - QB ARG 70 far 0 58 0 - 7.9-10.4 H HIS 51 - HB2 GLU 353 far 0 100 0 - 7.9-20.8 H GLU 90 - QB ARG 370 far 0 58 0 - 8.2-12.7 H ALA 63 - QB ARG 70 far 0 86 0 - 9.9-11.9 Violated in 1 structures by 0.02 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.96 A increased from 3.52 A): 2 out of 6 assignments used, quality = 1.00: H GLU 53 + HB2 GLU 53 OK 99 99 100 100 2.9-3.9 4.0=96, 803/1.8=78, 2093/2.5=75, ~96=34...(8) H GLU 54 + HB2 GLU 53 OK 65 89 75 97 1.9-4.3 4.6=63, 718/3.0=61, 4.6/802=40, 5.8/1709=25...(11) H GLU 54 - HB2 GLU 353 far 0 89 0 - 4.6-18.7 H GLU 53 - HB2 GLU 353 far 0 99 0 - 4.8-19.1 H ARG 44 - QB ARG 370 far 0 46 0 - 6.6-13.0 H ARG 44 - QB ARG 70 far 0 46 0 - 7.9-10.0 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 1 out of 4 assignments used, quality = 0.52: H GLN 71 + QB ARG 70 OK 52 53 100 98 1.8-3.0 4.0=83, 222/3.3=37, 273/3.2=30, 274/3.2=22...(10) H ARG 74 - QB ARG 70 poor 15 74 20 - 3.4-5.2 H ARG 74 - QB ARG 370 far 0 74 0 - 4.4-6.5 H GLN 71 - QB ARG 370 far 0 53 0 - 6.4-7.8 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.4-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 85 89 100 96 2.1-2.7 718=87, 4.8/96=30, 2097/3.0=17, 3.0/2182=15...(10) H GLU 53 - HA ALA 417 far 7 97 8 - 2.8-16.1 H GLU 53 - HA GLU 353 far 2 99 3 - 3.6-17.2 H GLU 54 - HA ALA 417 far 0 85 0 - 4.5-17.9 H GLU 54 - HA GLU 353 far 0 89 0 - 5.2-16.5 H GLU 53 - HA ALA 117 far 0 97 0 - 8.6-15.3 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 9 assignments used, quality = 0.87: HB3 GLU 53 + HB THR 56 OK 87 97 90 100 2.0-6.1 2081/2.1=73, 4.0/2120=62, 2094/2119=62, 2.5/2103=57...(9) HB ILE 100 - HB THR 356 far 12 95 13 - 3.7-14.6 HB3 GLU 53 - HB THR 356 far 7 97 8 - 3.3-19.3 HG2 ARG 123 - HB THR 356 far 4 83 5 - 4.0-14.6 HG2 ARG 123 - HB THR 56 far 0 83 0 - 8.5-14.9 HG3 PRO 112 - HB THR 356 far 0 83 0 - 8.7-18.5 HB3 ARG 124 - HB THR 356 far 0 100 0 - 8.8-18.7 HB ILE 100 - HB THR 56 far 0 95 0 - 9.7-15.7 QB ARG 48 - HB THR 356 far 0 85 0 - 9.9-19.4 Violated in 2 structures by 0.09 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 0 out of 12 assignments used, quality = 0.00: HB2 GLU 53 + HB THR 56 far 14 78 18 - 3.6-7.8 HB2 GLU 53 + HB THR 356 far 6 78 8 - 3.8-19.6 HB3 GLU 60 + HB THR 56 far 5 98 5 - 4.2-7.5 HB2 ARG 103 + HB THR 356 far 0 100 0 - 4.6-18.5 QB ARG 123 + HB THR 356 far 0 78 0 - 4.7-11.8 QB GLU 54 + HB THR 356 far 0 78 0 - 5.3-17.0 HB2 PRO 109 + HB THR 356 far 0 100 0 - 5.4-20.5 HB2 GLU 113 + HB THR 356 far 0 81 0 - 5.5-19.0 QB GLU 54 + HB THR 56 far 0 78 0 - 5.5-7.7 HB3 GLU 60 + HB THR 356 far 0 98 0 - 5.5-14.9 QB ARG 123 + HB THR 56 far 0 78 0 - 7.8-15.0 HG LEU 93 + HB THR 356 far 0 100 0 - 9.5-17.5 Violated in 17 structures by 0.36 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 5.01 A increased from 4.01 A): 2 out of 6 assignments used, quality = 0.91: QG GLU 53 + HB THR 56 OK 87 100 88 100 2.1-6.1 2078/2.1=83, 2107/110=75, 2.5/2101=70, 823/4.4=63...(8) HB2 GLU 60 + HB THR 56 OK 27 78 35 100 3.8-7.0 3.0/2104=80, 2236/2.1=72, ~2233=67, ~1767=66...(10) QG GLU 53 - HB THR 356 far 7 100 8 - 2.9-16.8 HB2 LEU 118 - HB THR 356 far 5 65 8 - 1.7-17.8 HB2 GLU 60 - HB THR 356 far 0 78 0 - 5.6-15.7 HB3 GLN 64 - HB THR 56 far 0 99 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 1 out of 6 assignments used, quality = 0.22: HG2 GLU 60 + HB THR 56 OK 22 100 23 100 2.6-6.8 2231/2.1=79, ~1765=57, ~2229=56, ~2465=38...(11) HB2 PRO 58 - HB THR 356 far 2 92 3 - 4.2-10.2 HG2 GLU 114 - HB THR 356 far 0 87 0 - 6.1-21.3 HG2 GLU 60 - HB THR 356 far 0 100 0 - 7.3-16.0 HB2 PRO 58 - HB THR 56 far 0 92 0 - 7.9-10.3 QG GLN 105 - HB THR 356 far 0 99 0 - 8.2-19.3 Violated in 17 structures by 1.14 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 5.43 A increased from 4.34 A): 1 out of 9 assignments used, quality = 0.92: HG3 GLU 60 + HB THR 56 OK 92 95 98 100 2.8-5.7 1765/2.1=96, ~2231=82, ~2465=62, ~2236=62...(10) HB2 PRO 58 - HB THR 356 far 3 68 5 - 4.2-10.2 HG2 GLU 114 - HB THR 356 far 0 76 0 - 6.1-21.3 HG3 GLU 60 - HB THR 356 far 0 95 0 - 6.5-16.3 HG2 GLN 101 - HB THR 356 far 0 99 0 - 6.8-16.0 QG GLU 99 - HB THR 356 far 0 60 0 - 7.7-15.8 HB2 PRO 58 - HB THR 56 far 0 68 0 - 7.9-10.3 QG GLU 99 - HB THR 56 far 0 60 0 - 8.2-14.2 HG2 GLN 101 - HB THR 56 far 0 99 0 - 9.1-16.5 Violated in 2 structures by 0.04 A. Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 1 out of 3 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, 4150/3.0=59, 5.2/704=45...(9) QB ALA 55 - HA THR 356 far 0 100 0 - 5.3-18.5 QB ALA 102 - HA THR 356 far 0 97 0 - 7.4-17.6 Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.35: QG GLU 53 + HA THR 56 OK 35 100 35 100 3.7-7.4 823/3.6=64, 814/3.0=61, 2077/2106=60, 2078/3.2=59...(11) HB2 GLU 60 - HA THR 56 poor 18 78 23 - 2.7-6.7 QG GLU 53 - HA THR 356 far 12 100 13 - 3.7-16.6 HB2 LEU 118 - HA THR 356 far 2 65 3 - 3.3-17.0 HB2 GLU 60 - HA THR 356 far 0 78 0 - 5.7-16.3 HB3 GLN 64 - HA THR 56 far 0 99 0 - 8.6-14.8 Violated in 16 structures by 0.86 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.50 A increased from 5.02 A): 1 out of 6 assignments used, quality = 0.75: HG3 GLU 60 + HA THR 56 OK 75 100 75 100 2.7-6.2 2229/3.2=91, ~2231=69, ~2104=67, 824/3.6=62...(12) QG GLU 99 - HA THR 356 far 5 97 5 - 5.3-14.5 HG2 GLN 101 - HA THR 356 far 4 71 5 - 5.2-16.5 HG3 GLU 60 - HA THR 356 far 2 100 3 - 5.6-17.3 HG2 GLN 101 - HA THR 56 far 0 71 0 - 9.5-16.7 QG GLU 99 - HA THR 56 far 0 97 0 - 9.7-13.9 Violated in 8 structures by 0.26 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 0 out of 15 assignments used, quality = 0.00: HB3 GLU 60 + HA THR 56 far 14 95 15 - 4.2-7.0 HB VAL 104 + HA THR 356 far 9 68 13 - 3.4-17.3 QB GLU 54 + HA THR 356 far 9 68 13 - 4.0-17.1 HB2 ARG 103 + HA THR 356 far 7 100 8 - 4.8-18.1 QB ARG 123 + HA THR 356 far 7 87 8 - 5.0-11.2 HB2 GLU 53 + HA THR 356 far 4 87 5 - 4.3-19.5 HB2 GLU 53 + HA THR 56 far 0 87 0 - 5.5-8.4 QB ARG 123 + HA THR 56 far 0 87 0 - 5.6-14.7 HB3 GLU 60 + HA THR 356 far 0 95 0 - 5.6-15.0 HB2 GLU 113 + HA THR 356 far 0 71 0 - 5.7-17.2 QB GLU 54 + HA THR 56 far 0 68 0 - 6.6-7.7 HB2 PRO 109 + HA THR 356 far 0 100 0 - 7.4-19.7 HG LEU 93 + HA THR 356 far 0 100 0 - 8.8-18.2 HB3 PRO 98 + HA THR 356 far 0 100 0 - 9.8-20.5 HB3 PRO 126 + HA THR 356 far 0 97 0 - 10.0-23.7 Violated in 9 structures by 0.13 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 8 assignments used, quality = 0.00: HB ILE 100 + HA THR 356 far 11 73 15 - 1.5-14.1 HG2 ARG 123 + HA THR 356 far 7 89 8 - 3.1-14.0 HG2 ARG 103 + HA THR 356 far 5 99 5 - 5.0-19.5 HB2 LEU 122 + HA THR 356 far 0 98 0 - 5.8-16.7 HG2 ARG 123 + HA THR 56 far 0 89 0 - 6.2-14.8 HG3 PRO 112 + HA THR 356 far 0 89 0 - 8.4-18.3 HB2 LEU 122 + HA THR 56 far 0 98 0 - 8.8-19.9 HB ILE 100 + HA THR 56 far 0 73 0 - 8.9-15.9 Violated in 15 structures by 3.37 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 8 assignments used, quality = 0.00: HD3 PRO 58 + HA THR 356 poor 14 68 20 - 3.6-13.2 HA GLU 54 + HA THR 356 far 10 97 10 - 1.9-17.1 HD2 PRO 97 + HA THR 356 far 8 76 10 - 3.4-14.5 HD3 PRO 58 + HA THR 56 far 7 68 10 - 2.9-7.4 HA GLU 54 + HA THR 56 far 0 97 0 - 5.8-7.1 HD2 PRO 97 + HA THR 56 far 0 76 0 - 6.9-11.8 HD3 PRO 98 + HA THR 356 far 0 99 0 - 7.4-19.3 HD2 PRO 126 + HA THR 356 far 0 85 0 - 9.7-20.7 Violated in 15 structures by 0.71 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 9 assignments used, quality = 0.00: HG LEU 96 + QB ALA 355 far 0 83 0 - 4.6-12.0 HB2 ARG 124 + QB ALA 355 far 0 100 0 - 5.1-14.2 HB3 ARG 103 + QB ALA 355 far 0 78 0 - 5.5-17.6 QB ALA 61 + QB ALA 55 far 0 100 0 - 6.0-9.9 HB3 GLU 113 + QB ALA 355 far 0 73 0 - 6.7-17.2 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 6.8-17.4 HG LEU 96 + QB ALA 55 far 0 83 0 - 7.3-12.9 QB ALA 61 + QB ALA 355 far 0 100 0 - 7.8-12.6 HB3 PRO 109 + QB ALA 355 far 0 99 0 - 8.5-19.6 Violated in 20 structures by 3.08 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 11 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.3-5.0 5.0=100 HA GLU 54 - QB ALA 355 poor 18 100 25 74 3.0-15.5 2183/235=74 HD2 PRO 97 - QB ALA 355 far 14 95 15 - 1.4-14.3 HD3 PRO 58 - QB ALA 355 far 11 90 13 - 3.4-12.6 HD3 PRO 58 - QB ALA 55 far 9 90 10 - 4.3-8.5 HD3 PRO 98 - QB ALA 355 far 2 100 3 - 5.1-18.6 QA GLY 128 - QB ALA 55 far 0 99 0 - 6.2-23.0 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 6.2-8.5 HD2 PRO 126 - QB ALA 355 far 0 98 0 - 8.2-17.7 HD3 PRO 98 - QB ALA 55 far 0 100 0 - 8.9-13.0 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 9.8-20.2 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 0 out of 2 assignments used, quality = 0.00: QG2 THR 56 + HA ALA 55 far 2 85 3 - 4.6-6.1 QG2 THR 56 + HA ALA 355 far 0 85 0 - 6.8-15.9 Violated in 20 structures by 1.33 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.98: QB GLU 54 + HA ALA 55 OK 98 100 100 98 3.7-4.4 808/2.9=79, 2.5/2117=66, 5.3=65, 8.9/2124=13 QB GLU 54 - HA ALA 355 far 15 100 15 - 3.1-16.6 HB3 PRO 97 - HA ALA 355 far 10 83 13 - 1.9-17.9 HB2 ARG 103 - HA ALA 355 far 0 85 0 - 6.6-17.4 HB3 PRO 98 - HA ALA 355 far 0 68 0 - 6.7-21.1 HB3 PRO 97 - HA ALA 55 far 0 83 0 - 7.8-11.9 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.8-11.1 HB3 GLU 60 - HA ALA 355 far 0 97 0 - 9.5-16.5 Violated in 4 structures by 0.02 A. Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 13 assignments used, quality = 0.00: HG LEU 122 + HA ALA 355 far 2 96 3 - 4.4-14.7 HB3 GLU 125 + HA ALA 355 far 2 95 3 - 4.5-17.4 HG LEU 118 + HA ALA 355 far 0 96 0 - 6.4-18.2 HB2 ARG 124 + HA ALA 55 far 0 71 0 - 6.5-18.9 QB ALA 61 + HA ALA 55 far 0 60 0 - 6.7-11.0 HB3 GLN 101 + HA ALA 355 far 0 63 0 - 6.9-16.7 HB2 ARG 124 + HA ALA 355 far 0 71 0 - 7.0-15.9 HB3 ARG 103 + HA ALA 355 far 0 99 0 - 7.4-18.9 HB3 GLU 125 + HA ALA 55 far 0 95 0 - 8.1-19.6 HB3 GLU 113 + HA ALA 355 far 0 100 0 - 8.4-19.8 QB ALA 61 + HA ALA 355 far 0 60 0 - 9.6-14.1 HB3 GLN 101 + HA ALA 55 far 0 63 0 - 9.9-16.8 HG LEU 122 + HA ALA 55 far 0 96 0 - 9.9-18.3 Violated in 18 structures by 2.15 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.3-4.8 2.5/2115=74, 5.4=69, 813/3.6=57, ~808=47...(9) HD2 PRO 97 - HA ALA 355 far 14 95 15 - 2.3-15.2 HA GLU 54 - HA ALA 355 far 10 100 10 - 3.9-16.7 HD3 PRO 58 - HA ALA 55 far 9 90 10 - 3.8-9.3 HD3 PRO 98 - HA ALA 355 far 5 100 5 - 3.8-20.2 HD3 PRO 58 - HA ALA 355 far 0 90 0 - 5.3-14.1 HD2 PRO 97 - HA ALA 55 far 0 95 0 - 5.4-10.1 QA GLY 128 - HA ALA 55 far 0 99 0 - 6.8-26.3 HD2 PRO 126 - HA ALA 355 far 0 98 0 - 8.0-19.1 Violated in 1 structures by 0.01 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.35 A increased from 4.09 A): 1 out of 9 assignments used, quality = 0.63: H GLY 57 + HB THR 56 OK 63 63 100 100 1.8-4.6 4.4=97, 3.6/110=76, 827/2.1=51, 4.6/2119=49...(8) H GLY 57 - HB THR 356 far 5 63 8 - 3.4-16.4 H LEU 122 - HB THR 356 far 2 100 3 - 4.3-16.7 HE21 GLN 59 - HB THR 356 far 2 68 3 - 3.5-12.6 HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.4-9.1 HE21 GLN 59 - HB THR 56 far 0 68 0 - 5.6-10.3 HE21 GLN 101 - HB THR 356 far 0 76 0 - 8.0-16.5 HE21 GLN 101 - HB THR 56 far 0 76 0 - 8.4-15.0 HE21 GLN 64 - HB THR 356 far 0 99 0 - 8.8-17.4 Violated in 4 structures by 0.05 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 2.1-3.1 4.1=80, 3.0/110=71, 818/2.1=60, ~704=35...(10) H ALA 117 - HB THR 356 far 7 68 10 - 1.9-15.7 H THR 56 - HB THR 356 far 4 87 5 - 4.0-18.4 H HIS 51 - HB THR 356 far 0 98 0 - 4.8-18.0 H HIS 51 - HB THR 56 far 0 98 0 - 5.4-11.0 H ALA 63 - HB THR 56 far 0 99 0 - 7.9-11.8 H ALA 117 - HB THR 56 far 0 68 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.59: H GLU 53 + HB THR 56 OK 59 83 83 87 1.6-6.0 4.0/2101=51, 4.4/2103=37, 7.9/4150=18, 1775/2.1=18...(7) H GLU 53 - HB THR 356 far 12 83 15 - 1.0-16.7 H GLN 59 - HB THR 356 far 4 78 5 - 3.6-11.6 H GLN 59 - HB THR 56 far 0 78 0 - 5.4-9.5 H GLN 101 - HB THR 356 far 0 60 0 - 6.5-16.0 H GLN 101 - HB THR 56 far 0 60 0 - 10.0-16.7 Violated in 2 structures by 0.07 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 12 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 2.5-3.6 3.6=100 H GLY 57 - HA THR 356 far 6 81 8 - 1.9-16.9 HE21 GLN 59 - HA THR 356 far 0 85 0 - 4.4-13.8 H LEU 122 - HA THR 356 far 0 99 0 - 4.5-14.4 HE21 GLN 59 - HA THR 56 far 0 85 0 - 4.7-9.7 H ALA 95 - HA THR 356 far 0 76 0 - 4.7-13.1 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.2-10.5 HE21 GLN 101 - HA THR 356 far 0 90 0 - 6.5-15.2 H LEU 122 - HA THR 56 far 0 99 0 - 7.2-18.1 H ALA 95 - HA THR 56 far 0 76 0 - 8.2-15.6 HE21 GLN 64 - HA THR 356 far 0 92 0 - 8.4-18.3 HE21 GLN 101 - HA THR 56 far 0 90 0 - 9.3-16.1 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 5 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.8-2.9 3.0=100 H THR 56 - HA THR 356 far 7 100 8 - 3.2-18.7 H HIS 51 - HA THR 356 far 0 100 0 - 5.9-17.6 H HIS 51 - HA THR 56 far 0 100 0 - 7.5-13.2 H ALA 63 - HA THR 56 far 0 99 0 - 7.6-12.3 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 7 assignments used, quality = 0.72: H GLY 57 + HA ALA 55 OK 72 81 90 99 3.3-6.0 4151/2.1=85, 821/2117=58, 6.8=52, 827/6.1=43...(7) HE21 GLN 59 - HA ALA 355 far 0 76 0 - 6.2-14.9 H GLY 57 - HA ALA 355 far 0 81 0 - 6.6-17.5 HE21 GLN 101 - HA ALA 355 far 0 68 0 - 7.4-17.1 H ALA 95 - HA ALA 355 far 0 85 0 - 7.8-16.3 HE21 GLN 59 - HA ALA 55 far 0 76 0 - 8.2-11.5 HE21 GLN 101 - HA ALA 55 far 0 68 0 - 9.6-15.5 Violated in 6 structures by 0.09 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.0-3.6 3.6=100 H THR 56 - HA ALA 355 far 0 100 0 - 7.1-19.4 H HIS 51 - HA ALA 55 far 0 96 0 - 10.0-13.7 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 4 assignments used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.9 2.9=100 H ASP 120 - HA ALA 355 far 2 90 3 - 3.8-12.8 H ALA 55 - HA ALA 355 far 0 99 0 - 6.0-19.6 H ASP 120 - HA ALA 55 far 0 90 0 - 7.5-14.7 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 100 100 100 100 2.3-2.9 2.9=100 HE21 GLN 59 + HA3 GLY 57 OK 40 100 45 89 1.4-5.2 843/3.7=40, 165/170=37, ~399=36, 845/1.8=26...(7) H GLY 57 - HA3 GLY 357 far 3 100 3 - 3.6-12.6 H ALA 95 - HA3 GLY 57 far 2 100 3 - 4.2-13.2 HE21 GLN 59 - HA3 GLY 357 far 0 100 0 - 4.6-10.2 H ALA 95 - HA3 GLY 357 far 0 100 0 - 4.8-10.6 HE21 GLN 101 - HA3 GLY 57 far 0 100 0 - 4.9-13.6 HE21 GLN 101 - HA3 GLY 357 far 0 100 0 - 5.3-12.5 H LEU 122 - HA3 GLY 357 far 0 60 0 - 7.0-17.2 H LEU 122 - HA3 GLY 57 far 0 60 0 - 7.0-14.8 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.99: H GLY 57 + HA2 GLY 57 OK 99 99 100 100 2.3-2.9 2.9=100 HE21 GLN 59 + HA2 GLY 57 OK 45 100 50 90 2.2-5.2 843/3.7=38, 165/831=37, ~399=34, 845=23...(8) HE21 GLN 59 - HA2 GLY 357 far 7 100 8 - 3.0-10.4 H GLY 57 - HA2 GLY 357 far 5 99 5 - 3.6-12.2 HE21 GLN 101 - HA2 GLY 57 far 0 100 0 - 4.9-14.3 H ALA 95 - HA2 GLY 57 far 0 98 0 - 5.2-13.5 HE21 GLN 101 - HA2 GLY 357 far 0 100 0 - 5.4-11.9 H ALA 95 - HA2 GLY 357 far 0 98 0 - 5.5-10.5 H LEU 122 - HA2 GLY 357 far 0 78 0 - 6.3-16.9 HE21 GLN 64 - HA2 GLY 57 far 0 60 0 - 6.9-11.0 H LEU 122 - HA2 GLY 57 far 0 78 0 - 7.9-13.9 HE21 GLN 64 - HA2 GLY 357 far 0 60 0 - 8.4-15.4 Violated in 0 structures by 0.00 A. Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.46 A increased from 5.14 A): 2 out of 6 assignments used, quality = 0.69: H GLN 59 + HA2 GLY 57 OK 52 60 88 98 3.6-5.4 170/1.8=58, 6.6=55, 5.6/2147=55, 834/3.7=47...(8) H GLU 53 + HA2 GLY 57 OK 35 95 45 82 1.9-6.6 2120/6.2=44, 2130/1.8=40, 159/2.9=32, 1775/5.7=22 H GLN 59 - HA2 GLY 357 poor 18 60 30 - 3.8-9.7 H GLU 54 - HA2 GLY 57 far 13 73 18 - 4.7-7.1 H GLU 53 - HA2 GLY 357 far 12 95 13 - 4.6-12.1 H GLU 54 - HA2 GLY 357 far 7 73 10 - 3.9-12.8 Violated in 4 structures by 0.05 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.24: H GLN 59 + HA3 GLY 57 OK 24 60 43 96 3.0-5.5 170=55, 831/1.8=55, 834/3.7=37, 832/3.7=36...(8) H GLU 53 - HA3 GLY 57 poor 17 95 28 67 1.9-7.1 2120/6.2=32, 2129/1.8=24, 159/2.9=24, 1775/5.7=16 H GLU 54 - HA3 GLY 57 far 7 73 10 - 4.6-7.9 H GLN 59 - HA3 GLY 357 far 6 60 10 - 3.8-9.4 H GLU 54 - HA3 GLY 357 far 4 73 5 - 3.3-13.4 H GLU 53 - HA3 GLY 357 far 2 95 3 - 4.1-12.4 Violated in 17 structures by 0.95 A. Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.36 A increased from 4.11 A): 1 out of 4 assignments used, quality = 0.86: QG2 VAL 119 + HB2 PRO 58 OK 86 99 88 100 1.7-4.5 181/168=55, 2.1/2133=54, ~2139=52, 2140/1.8=47...(17) QG2 VAL 119 - HB2 PRO 358 poor 16 99 23 74 4.0-8.1 2156/3.0=30, 2145/3.0=16, 238/2168=15, 2140/1.8=13...(11) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 7.4-12.6 HG LEU 65 - HB2 PRO 358 far 0 100 0 - 7.7-13.9 Violated in 1 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.96: QB ALA 116 + HB2 PRO 58 OK 95 100 95 100 1.6-4.3 1621/2.3=83, 176/168=54, 2.1/2136=51, 1620/1.8=47...(21) QB ALA 116 + HB2 PRO 358 OK 26 100 28 95 3.6-6.4 4135/3.9=57, ~4252=56, 2138/1.8=19, 1623/3.0=15...(17) Violated in 2 structures by 0.01 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 5.24 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.97: QG1 VAL 119 + HB2 PRO 58 OK 97 100 98 100 1.7-5.1 2139/1.8=90, 174/168=84, 2.1/2131=78, 3973/2170=63...(16) QG1 VAL 119 - HB2 PRO 358 poor 20 100 20 - 4.0-9.3 QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 8.4-12.1 QG2 VAL 88 - HB2 PRO 358 far 0 85 0 - 9.0-12.0 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HD3 PRO 58 + HB2 PRO 358 OK 47 100 48 100 1.6-6.7 2153/1.8=30, 2155=30, 1.8/2144=24, 2.3/4261=21...(42) HD2 PRO 97 - HB2 PRO 358 far 12 100 13 - 1.6-10.1 HA3 GLY 94 - HB2 PRO 358 far 11 63 18 - 3.3-14.2 HD2 PRO 97 - HB2 PRO 58 far 2 100 3 - 4.6-9.9 HA GLU 113 - HB2 PRO 58 far 2 87 3 - 4.4-9.0 HD3 PRO 98 - HB2 PRO 358 far 2 85 3 - 4.5-15.3 HA GLU 54 - HB2 PRO 358 far 0 92 0 - 5.0-12.5 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 5.7-10.4 HA3 GLY 94 - HB2 PRO 58 far 0 63 0 - 5.8-11.7 HA GLU 113 - HB2 PRO 358 far 0 87 0 - 7.0-10.1 HA VAL 104 - HB2 PRO 58 far 0 85 0 - 7.7-12.8 HD3 PRO 112 - HB2 PRO 58 far 0 97 0 - 8.6-13.1 HA VAL 104 - HB2 PRO 358 far 0 85 0 - 9.1-15.7 HD3 PRO 98 - HB2 PRO 58 far 0 85 0 - 9.4-14.3 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 = 0.99: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.0-3.9 3.0=100 HD2 PRO 58 + HB2 PRO 358 OK 44 97 45 100 1.9-7.8 2144=29, 1.8/2134=25, 2143/1.8=25, ~2153=22...(41) HA TYR 52 - HB2 PRO 358 far 10 100 10 - 3.0-9.2 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 5.2-8.3 HA ALA 63 - HB2 PRO 358 far 0 100 0 - 7.6-12.5 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 8.3-10.8 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.9-11.5 HA GLN 64 - HB2 PRO 358 far 0 85 0 - 9.0-14.8 Violated in 0 structures by 0.00 A. Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 5.13 A increased from 4.32 A): 1 out of 8 assignments used, quality = 0.97: HA ALA 116 + HB2 PRO 58 OK 97 100 98 100 1.9-5.0 117/168=82, 2.1/2132=73, ~1621=73, ~2138=46...(14) HA ALA 116 - HB2 PRO 358 far 3 100 3 - 5.4-8.4 HD2 PRO 98 - HB2 PRO 358 far 2 65 3 - 5.3-15.2 HA ALA 115 - HB2 PRO 58 far 0 96 0 - 5.6-9.6 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 8.9-12.8 HA ALA 115 - HB2 PRO 358 far 0 96 0 - 9.2-13.0 HD2 PRO 98 - HB2 PRO 58 far 0 65 0 - 9.2-14.2 HA LEU 89 - HB2 PRO 358 far 0 97 0 - 9.3-14.8 Violated in 0 structures by 0.00 A. Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 0 out of 8 assignments used, quality = 0.00: HA PRO 98 + HB2 PRO 358 far 0 100 0 - 4.9-16.5 HA ALA 102 + HB2 PRO 358 far 0 63 0 - 7.6-18.2 HA PHE 50 + HB2 PRO 358 far 0 85 0 - 8.4-14.1 HD2 PRO 112 + HB2 PRO 58 far 0 65 0 - 8.7-13.2 HA PRO 98 + HB2 PRO 58 far 0 100 0 - 9.1-14.3 HA GLU 99 + HB2 PRO 358 far 0 98 0 - 9.4-17.2 HA ALA 102 + HB2 PRO 58 far 0 63 0 - 9.5-15.6 HA PHE 50 + HB2 PRO 58 far 0 85 0 - 9.6-12.8 Violated in 20 structures by 4.80 A. Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 4.59 A increased from 3.67 A): 2 out of 6 assignments used, quality = 0.95: QB ALA 116 + HB3 PRO 58 OK 92 99 93 100 1.1-5.6 1621/2.3=91, 2132/1.8=67, 1620=49, ~2136=47...(23) QB ALA 116 + HB3 PRO 358 OK 39 99 40 98 3.8-6.0 4135/3.9=66, ~4259=57, 2132/1.8=19, 1621/4255=18...(21) QG2 THR 56 - HB3 PRO 358 poor 14 60 23 - 1.9-8.9 QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 5.2-7.3 HG3 GLN 91 - HB3 PRO 358 far 0 71 0 - 6.3-14.9 HG3 GLN 91 - HB3 PRO 58 far 0 71 0 - 8.3-13.2 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.46: QG1 VAL 119 + HB3 PRO 58 OK 46 98 48 99 2.9-5.6 2133/1.8=53, 2.1/2140=46, ~2131=45, 174/170=35...(16) QG1 VAL 119 - HB3 PRO 358 far 15 98 15 - 4.0-9.1 QG2 VAL 88 - HB3 PRO 58 far 0 98 0 - 9.1-11.7 QG2 VAL 88 - HB3 PRO 358 far 0 98 0 - 9.1-12.6 Violated in 9 structures by 0.34 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 5.06 A increased from 4.05 A): 2 out of 4 assignments used, quality = 0.95: QG2 VAL 119 + HB3 PRO 58 OK 94 99 95 100 2.1-5.3 2.1/2139=90, 2131/1.8=79, ~2133=56, 238/232=54...(19) QG2 VAL 119 + HB3 PRO 358 OK 26 99 28 94 3.2-7.4 4189/232=51, 2156/3.0=38, 238/2173=25, 2145/3.0=22...(15) HG LEU 65 - HB3 PRO 358 far 0 100 0 - 8.3-14.5 HG LEU 65 - HB3 PRO 58 far 0 100 0 - 8.5-12.6 Violated in 3 structures by 0.04 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 16 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 52 100 53 100 1.8-5.3 2153=33, 1.8/2143=23, 2155/1.8=22, 2.3/4255=20...(46) HA3 GLY 94 - HB3 PRO 358 far 11 63 18 - 2.1-15.0 HD2 PRO 97 - HB3 PRO 358 far 10 100 10 - 2.0-10.7 HD2 PRO 97 - HB3 PRO 58 far 10 100 10 - 3.6-8.4 HA GLU 54 - HB3 PRO 58 far 5 92 5 - 4.1-9.6 HA GLU 54 - HB3 PRO 358 far 0 92 0 - 5.1-10.7 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 5.1-10.6 HD3 PRO 98 - HB3 PRO 358 far 0 85 0 - 5.3-16.1 HA3 GLY 94 - HB3 PRO 58 far 0 63 0 - 5.8-11.5 HA GLU 113 - HB3 PRO 358 far 0 87 0 - 7.7-10.2 HD3 PRO 98 - HB3 PRO 58 far 0 85 0 - 8.8-13.1 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 8.9-12.9 HD3 PRO 112 - HB3 PRO 58 far 0 97 0 - 9.2-13.8 HA VAL 104 - HB3 PRO 358 far 0 85 0 - 9.3-15.5 HA ARG 48 - HB3 PRO 358 far 0 87 0 - 9.8-18.3 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 3.0-3.9 3.0=100 HD2 PRO 58 + HB3 PRO 358 OK 42 100 43 99 1.3-6.7 2143=29, 1.8/2141=26, 2144/1.8=22, 2.3/4255=20...(42) HA TYR 52 - HB3 PRO 358 far 7 100 8 - 3.6-10.1 HA TYR 52 - HB3 PRO 58 far 2 100 3 - 4.3-7.0 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 7.7-12.1 HA ALA 63 - HB3 PRO 358 far 0 100 0 - 8.1-14.0 HA ALA 63 - HB3 PRO 58 far 0 100 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 16 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.9 3.0=100 HB3 PRO 58 + HD2 PRO 358 OK 42 99 43 99 1.3-6.7 2142=27, 2153/1.8=26, 1.8/2144=21, 4255/2.3=20...(43) QB GLN 59 - HD2 PRO 358 far 6 63 10 - 3.2-8.3 QB GLN 59 - HD2 PRO 58 far 5 63 8 - 4.3-6.5 HG3 PRO 97 - HD2 PRO 358 far 4 87 5 - 3.3-10.3 HB2 GLN 101 - HD2 PRO 358 far 2 71 3 - 4.3-11.6 HG3 GLN 101 - HD2 PRO 358 far 0 60 0 - 4.8-13.8 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 5.3-11.0 HB2 GLN 101 - HD2 PRO 58 far 0 71 0 - 5.3-13.7 HG3 PRO 98 - HD2 PRO 358 far 0 83 0 - 5.6-16.8 HG3 GLN 101 - HD2 PRO 58 far 0 60 0 - 7.2-15.2 QB GLN 105 - HD2 PRO 358 far 0 95 0 - 8.3-16.4 HB2 PRO 112 - HD2 PRO 58 far 0 90 0 - 8.7-12.9 HB2 PRO 112 - HD2 PRO 358 far 0 90 0 - 9.1-13.9 HG2 PRO 109 - HD2 PRO 358 far 0 73 0 - 9.2-16.7 QB GLN 105 - HD2 PRO 58 far 0 95 0 - 9.7-17.1 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 9 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.9 3.0=100 HB2 PRO 58 + HD2 PRO 358 OK 42 100 43 100 1.9-7.8 2135=27, 1.8/2143=25, 2134/1.8=24, ~2153=20...(41) HG2 GLN 101 - HD2 PRO 358 far 7 73 10 - 3.3-12.5 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 4.8-9.0 HG2 GLU 60 - HD2 PRO 358 far 0 99 0 - 5.5-11.9 HG2 GLN 101 - HD2 PRO 58 far 0 73 0 - 6.3-13.5 HB2 PRO 98 - HD2 PRO 358 far 0 100 0 - 6.6-16.7 QG GLN 105 - HD2 PRO 358 far 0 100 0 - 8.3-16.6 QG GLN 105 - HD2 PRO 58 far 0 100 0 - 9.4-17.5 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 5.41 A increased from 4.55 A): 2 out of 3 assignments used, quality = 0.97: QG2 VAL 119 + HD2 PRO 58 OK 94 99 95 100 1.8-5.3 2131/3.0=72, 238/48=62, ~2139=60, 1758/1.8=59...(15) QG2 VAL 119 + HD2 PRO 358 OK 51 99 55 95 1.7-7.5 4189/48=59, 2156/1.8=45, 1760=23, 238/2180=22...(10) HG LEU 65 - HD2 PRO 358 far 0 100 0 - 9.9-15.3 Violated in 1 structures by 0.04 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 13 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 - 2.2-7.3 HD2 PRO 97 - HD2 PRO 358 far 10 100 10 - 2.5-9.0 HA GLU 54 - HD2 PRO 58 far 9 92 10 - 2.9-6.8 HA GLU 54 - HD2 PRO 358 far 2 92 3 - 2.4-12.5 HD3 PRO 98 - HD2 PRO 358 far 0 85 0 - 3.7-14.8 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 4.4-10.3 HA3 GLY 94 - HD2 PRO 358 far 0 63 0 - 5.3-13.9 HA GLU 113 - HD2 PRO 358 far 0 87 0 - 7.1-12.8 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 7.1-12.2 HA VAL 104 - HD2 PRO 358 far 0 85 0 - 7.6-15.0 HA VAL 104 - HD2 PRO 58 far 0 85 0 - 8.2-15.2 HA3 GLY 94 - HD2 PRO 58 far 0 63 0 - 9.3-15.1 Violated in 0 structures by 0.00 A. Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 1 out of 10 assignments used, quality = 0.88: HA2 GLY 57 + HD2 PRO 58 OK 88 90 100 98 1.9-3.5 3.7=96, 831/832=34, 845/846=8 HA2 GLY 57 - HD2 PRO 358 far 14 90 15 - 2.4-9.6 HA GLU 53 - HD2 PRO 358 far 2 98 3 - 3.6-12.8 HA ALA 117 - HD2 PRO 358 far 2 89 3 - 3.8-11.7 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 4.2-10.2 HA THR 56 - HD2 PRO 358 far 0 60 0 - 4.3-13.6 HA THR 56 - HD2 PRO 58 far 0 60 0 - 4.6-7.3 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 5.5-8.5 HA GLU 60 - HD2 PRO 358 far 0 100 0 - 6.5-11.3 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD2 PRO 58 OK 99 99 100 100 1.9-4.0 3.7=100 HA3 GLY 57 - HD2 PRO 358 far 17 99 18 - 3.5-9.8 Violated in 3 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 25 100 25 99 2.2-8.9 2.3/2143=25, 118/2.3=24, 2.3/2144=24, 2159/2.3=22...(25) HA GLU 125 - HD2 PRO 58 far 0 87 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 PRO 58 - HD3 PRO 358 far 12 100 13 - 2.2-7.3 HA TYR 52 - HD3 PRO 58 far 0 100 0 - 3.4-8.6 HA TYR 52 - HD3 PRO 358 far 0 100 0 - 4.1-9.6 HA GLU 114 - HD3 PRO 358 far 0 98 0 - 7.6-14.9 Violated in 0 structures by 0.00 A. Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA3 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-3.4 3.7=100 HA3 GLY 57 - HD3 PRO 358 far 15 99 15 - 2.4-9.3 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 2 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 27 100 28 98 2.9-7.5 2.3/2153=27, 2.3/2134=23, 118/2.3=22, 979=21...(26) Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.23 A increased from 3.56 A): 2 out of 14 assignments used, quality = 0.98: 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 52 96 55 100 1.8-5.3 2141=33, 2143/1.8=23, 1.8/2155=22, 4255/2.3=21...(47) QB GLN 59 - HD3 PRO 58 poor 19 76 25 - 4.0-6.2 QB GLN 59 - HD3 PRO 358 far 13 76 18 - 3.7-8.4 HB2 GLN 101 - HD3 PRO 358 far 4 57 8 - 3.2-10.2 HG3 PRO 97 - HD3 PRO 358 far 2 95 3 - 4.3-9.0 HG3 PRO 97 - HD3 PRO 58 far 2 95 3 - 4.4-12.2 HB2 GLN 101 - HD3 PRO 58 far 0 57 0 - 5.6-13.6 HG3 PRO 98 - HD3 PRO 358 far 0 92 0 - 6.7-15.3 HB2 PRO 112 - HD3 PRO 358 far 0 97 0 - 7.8-13.4 QB GLN 105 - HD3 PRO 358 far 0 99 0 - 8.3-15.8 HB2 PRO 112 - HD3 PRO 58 far 0 97 0 - 8.4-12.3 QB GLU 114 - HD3 PRO 358 far 0 65 0 - 8.5-14.7 HG2 PRO 109 - HD3 PRO 358 far 0 85 0 - 8.9-16.0 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 10 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 58 - HD3 PRO 358 far 15 100 15 - 0.9-6.9 HB VAL 119 - HD3 PRO 358 far 12 99 13 - 2.0-9.7 HB VAL 119 - HD3 PRO 58 far 5 99 5 - 2.9-9.5 QG GLU 54 - HD3 PRO 358 far 3 100 3 - 3.1-10.9 HG2 PRO 97 - HD3 PRO 358 far 0 83 0 - 4.9-9.5 HG2 PRO 97 - HD3 PRO 58 far 0 83 0 - 4.9-12.0 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 5.2-7.7 HG3 GLU 114 - HD3 PRO 358 far 0 99 0 - 9.0-15.8 HB2 GLN 64 - HD3 PRO 358 far 0 85 0 - 9.6-16.2 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 10 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 3.0-4.0 3.0=100 HB2 PRO 58 + HD3 PRO 358 OK 42 100 43 100 1.6-6.7 1.8/2153=28, 2134=27, 2144/1.8=22, 4261/2.3=19...(44) HG2 GLU 60 - HD3 PRO 58 far 10 99 10 - 3.7-9.4 HG2 GLN 101 - HD3 PRO 358 far 6 73 8 - 2.6-11.1 HG2 GLU 60 - HD3 PRO 358 far 0 99 0 - 5.5-11.9 HG2 GLN 101 - HD3 PRO 58 far 0 73 0 - 6.5-13.7 QG GLN 105 - HD3 PRO 358 far 0 100 0 - 7.5-16.0 HB2 PRO 98 - HD3 PRO 358 far 0 100 0 - 7.7-15.4 QG GLN 105 - HD3 PRO 58 far 0 100 0 - 9.1-18.2 HG2 GLU 114 - HD3 PRO 358 far 0 99 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 2 out of 3 assignments used, quality = 0.65: QG2 VAL 119 + HD3 PRO 58 OK 44 99 45 99 1.1-6.3 1758=55, 2131/3.0=49, 2140/3.0=36, ~2139=36...(14) QG2 VAL 119 + HD3 PRO 358 OK 37 99 45 84 1.9-6.9 1758=37, 1760/1.8=18, 238/2160=17, 1753/1751=17...(12) HG LEU 65 - HD3 PRO 358 far 0 100 0 - 9.8-14.4 Violated in 10 structures by 0.47 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 HD3 PRO 58 - HG2 PRO 358 far 15 100 15 - 0.9-6.9 HD2 PRO 97 - HG2 PRO 358 far 12 100 13 - 1.1-8.6 HA GLU 54 - HG2 PRO 358 far 2 92 3 - 2.8-13.3 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 3.9-9.1 HA3 GLY 94 - HG2 PRO 358 far 0 63 0 - 4.7-13.1 HD3 PRO 98 - HG2 PRO 358 far 0 85 0 - 5.1-14.1 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 5.2-10.0 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 5.4-9.8 HA VAL 104 - HG2 PRO 358 far 0 85 0 - 6.9-15.6 HA3 GLY 94 - HG2 PRO 58 far 0 63 0 - 7.5-13.8 HA VAL 104 - HG2 PRO 58 far 0 85 0 - 7.7-14.1 HA GLU 113 - HG2 PRO 358 far 0 87 0 - 8.0-11.9 HA LYS 80 - HG2 PRO 40 far 0 66 0 - 9.6-15.8 HD3 PRO 98 - HG2 PRO 58 far 0 85 0 - 10.0-15.5 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 2 out of 8 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 OK 28 100 30 94 1.2-8.5 995=21, 2143/2.3=16, 2144/2.3=15, 984/1.8=13...(29) HA TYR 52 - HG2 PRO 358 far 0 100 0 - 4.0-10.9 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 5.2-8.8 HA LEU 68 - HG2 PRO 340 far 0 58 0 - 7.3-20.0 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 7.8-12.5 HA ALA 63 - HG2 PRO 58 far 0 100 0 - 8.8-13.4 HA ALA 63 - HG2 PRO 358 far 0 100 0 - 9.8-13.5 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 2 assignments used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 3.9-4.0 3.8=100 HA PRO 58 + HG2 PRO 358 OK 38 99 40 97 2.7-8.8 118/1.8=21, 116/2.3=20, 2.3/4255=18, 117/2.3=17...(22) 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 = 0.95: QE TYR 52 + HD3 PRO 58 OK 86 96 90 100 1.6-4.9 232/3.0=90, 46/3.6=84, 48/1.8=71, 238/1758=43...(18) QE TYR 52 + HD3 PRO 358 OK 66 96 70 98 1.1-5.6 47/7.1=34, 238/2156=34, 2179/2.3=30, 2173/3.0=30...(20) Violated in 2 structures by 0.03 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 81 90 90 100 2.4-5.2 ~232=71, ~48=64, 245/3.0=54, 42/3.6=53...(17) QD TYR 52 + HD3 PRO 358 OK 59 90 68 97 1.6-6.0 44/7.1=38, 2.2/2160=36, ~2179=25, ~2173=24...(21) Violated in 2 structures by 0.06 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 1 out of 6 assignments used, quality = 0.74: HE22 GLN 59 + HD3 PRO 58 OK 74 81 93 100 1.6-5.5 866=76, 1.7/843=55, 4254/3.0=42, ~846=40...(15) H LEU 96 - HD3 PRO 358 poor 19 100 23 86 1.2-9.0 3.8/4242=71, 1189/1751=19, 3.0/3341=13, 4254/3.0=8...(11) HE22 GLN 59 - HD3 PRO 358 far 14 81 18 - 4.1-9.2 QD PHE 92 - HD3 PRO 358 far 9 89 10 - 5.0-9.4 H LEU 96 - HD3 PRO 58 far 8 100 8 - 5.0-11.5 QD PHE 92 - HD3 PRO 58 far 0 89 0 - 5.7-10.2 Violated in 2 structures by 0.04 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 12 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 100 100 1.2-4.9 4.8=100 HE21 GLN 59 + HD3 PRO 58 OK 89 99 90 100 2.0-5.4 1.7/866=83, 843=65, 165/834=61, 846/1.8=48...(20) H GLY 57 - HD3 PRO 358 poor 19 97 20 - 3.0-10.1 HE21 GLN 59 - HD3 PRO 358 poor 19 99 23 86 3.8-9.9 ~4254=27, ~2174=20, 846/1.8=19, 848/3.0=17...(17) H ALA 95 - HD3 PRO 358 far 12 96 13 - 3.9-10.6 HE21 GLN 101 - HD3 PRO 358 far 10 100 10 - 3.2-11.2 H ALA 95 - HD3 PRO 58 far 0 96 0 - 5.6-12.3 H LEU 122 - HD3 PRO 358 far 0 85 0 - 6.8-13.8 HE21 GLN 101 - HD3 PRO 58 far 0 100 0 - 6.8-14.2 H LEU 122 - HD3 PRO 58 far 0 85 0 - 7.2-12.5 HE21 GLN 64 - HD3 PRO 358 far 0 68 0 - 8.2-14.5 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 2 out of 6 assignments used, quality = 0.90: H GLN 59 + HD3 PRO 58 OK 86 89 98 100 2.7-4.8 834=89, 2181/1.8=84, 836/2.3=84, 831/3.7=61...(20) H GLN 59 + HD3 PRO 358 OK 24 89 30 92 3.4-7.0 2176/3.0=28, 3.9/2153=23, 2166/2.3=20, 3.9/2134=20...(19) H ALA 116 - HD3 PRO 358 far 17 100 18 - 4.3-11.1 H GLN 101 - HD3 PRO 358 far 5 97 5 - 4.9-10.9 H GLN 101 - HD3 PRO 58 far 0 97 0 - 5.6-13.1 H ALA 116 - HD3 PRO 58 far 0 100 0 - 6.3-10.6 Violated in 1 structures by 0.01 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 3 out of 14 assignments used, quality = 0.97: HE22 GLN 59 + HG3 PRO 58 OK 92 100 93 100 1.2-7.5 866/2.3=81, ~843=57, 167/5.0=42, 4254/2.3=38...(11) HZ PHE 92 + HG3 PRO 58 OK 41 87 48 100 3.2-7.8 168/2.3=84, ~157=70, 116/3.8=59, ~2170=54...(9) HE22 GLN 59 + HG3 PRO 358 OK 35 100 45 77 2.4-7.7 4254/2.3=35, 4260/2.3=16, ~846=14, ~848=14...(10) QD PHE 92 - HG3 PRO 358 far 15 99 15 - 3.0-10.4 H LEU 96 - HG3 PRO 358 poor 14 71 30 64 0.9-11.1 3487/4116=43, ~3341=9, ~3344=8, 4254/2.3=7...(8) QD PHE 92 - HG3 PRO 58 far 12 99 13 - 4.7-9.2 H LEU 96 - HG3 PRO 58 far 11 71 15 - 3.9-10.5 HZ PHE 92 - HG3 PRO 358 poor 9 87 28 40 2.2-9.9 116/118=16, 170/6.4=15, ~2175=8, 2221/7.7=4 HE22 GLN 107 - HG2 PRO 398 far 0 63 0 - 5.6-27.9 H PHE 50 - HG3 PRO 358 far 0 92 0 - 8.2-16.4 H LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-9.9 HZ PHE 92 - HG2 PRO 398 far 0 53 0 - 8.6-20.8 HE22 GLN 59 - HG2 PRO 398 far 0 68 0 - 9.7-14.7 HE22 GLN 107 - HG3 PRO 58 far 0 97 0 - 9.9-16.9 Violated in 1 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 2 out of 12 assignments used, quality = 0.93: H GLN 59 + HG3 PRO 58 OK 90 100 90 100 1.7-5.5 836/1.8=91, 834/2.3=70, 832/2.3=66, 5.0=61...(11) H GLN 59 + HG3 PRO 358 OK 33 100 43 77 3.0-6.4 2176/2.3=25, 2172/2.3=19, 3.5/118=16, 169/3.8=16...(11) H ALA 116 - HG3 PRO 58 far 2 97 3 - 4.0-9.1 H GLN 101 - HG3 PRO 358 far 0 100 0 - 4.6-13.4 H GLN 101 - HG3 PRO 58 far 0 100 0 - 5.1-11.9 H GLN 101 - HG2 PRO 98 far 0 68 0 - 5.3-6.4 H ALA 116 - HG3 PRO 358 far 0 97 0 - 5.4-10.5 H GLY 127 - HG2 PRO 98 far 0 67 0 - 5.7-20.4 H GLN 101 - HG2 PRO 398 far 0 68 0 - 6.0-24.9 H GLY 127 - HG2 PRO 398 far 0 67 0 - 8.5-28.7 H ALA 116 - HG2 PRO 398 far 0 62 0 - 9.4-20.7 H GLN 59 - HG2 PRO 398 far 0 67 0 - 9.9-16.8 Violated in 1 structures by 0.03 A. Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 0 out of 6 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 358 far 9 89 10 - 3.8-11.6 H GLU 54 + HG3 PRO 358 far 2 99 3 - 4.3-13.8 H GLU 54 + HG3 PRO 58 far 0 99 0 - 5.4-10.1 H GLU 53 + HG3 PRO 58 far 0 89 0 - 6.3-9.0 H GLU 54 + HG2 PRO 98 far 0 67 0 - 7.5-12.3 H GLU 54 + HG2 PRO 398 far 0 67 0 - 8.5-21.0 Violated in 17 structures by 1.92 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 93 97 95 100 2.1-5.8 232/1.8=97, 46/2.3=97, 48/3.0=68, 238/2131=64...(17) QE TYR 52 + HB2 PRO 358 OK 49 97 53 95 3.3-7.3 2173/1.8=37, 2179/2.3=32, 2160/3.0=31, 2180/3.0=25...(16) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.81 A increased from 4.27 A): 4 out of 8 assignments used, quality = 0.99: HZ PHE 92 + HB2 PRO 58 OK 87 95 93 100 2.4-5.1 168=94, 116/2.3=77, 2.2/2170=73, ~157=58...(15) HE22 GLN 59 + HB2 PRO 58 OK 76 98 78 100 3.0-6.8 866/3.0=67, 167/3.9=48, ~843=46, 2174/1.8=37...(18) HE22 GLN 59 + HB2 PRO 358 OK 43 98 55 80 1.6-6.1 4254/1.8=31, 866/2134=15, ~848=15, 167/2172=13...(13) QD PHE 92 + HB2 PRO 58 OK 30 95 33 99 2.1-7.8 3.8/168=73, 2.2/2170=73, ~157=58, ~2175=40...(9) QD PHE 92 - HB2 PRO 358 far 9 95 10 - 3.5-9.0 HZ PHE 92 - HB2 PRO 358 far 5 95 5 - 5.0-10.0 HE22 GLN 107 - HB2 PRO 58 far 0 100 0 - 8.7-14.8 H PHE 50 - HB2 PRO 358 far 0 97 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 92 + HB2 PRO 58 OK 89 97 93 100 0.9-5.7 2.2/168=96, 157/2.3=85, 156=62, ~116=56...(22) QE PHE 92 - HB2 PRO 358 poor 19 97 20 - 3.1-8.5 HD2 HIS 51 - HB2 PRO 358 far 2 76 3 - 5.1-14.9 HD2 HIS 51 - HB2 PRO 58 far 0 76 0 - 5.7-11.1 Violated in 4 structures by 0.09 A. Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: H VAL 119 + HB2 PRO 58 far 17 100 18 - 3.5-7.4 H VAL 119 + HB2 PRO 358 far 0 100 0 - 7.1-12.0 H GLN 91 + HB2 PRO 358 far 0 85 0 - 8.5-15.7 H GLN 91 + HB2 PRO 58 far 0 85 0 - 8.6-14.4 Violated in 14 structures by 0.70 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 3 out of 6 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 1.4-4.4 3.9=100 H GLN 59 + HB2 PRO 358 OK 62 100 65 95 0.9-5.4 2176/1.8=32, 169/2.3=27, 2166/2.3=23, 836/4261=19...(20) H ALA 116 + HB2 PRO 58 OK 28 93 30 99 4.0-6.9 3.0/2136=63, 2.9/2132=62, ~1621=56, 964/2170=44...(11) H GLN 101 - HB2 PRO 358 far 0 100 0 - 6.2-13.3 H GLN 101 - HB2 PRO 58 far 0 100 0 - 6.6-12.2 H ALA 116 - HB2 PRO 358 far 0 93 0 - 7.2-10.3 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 = 0.91: QE TYR 52 + HB3 PRO 58 OK 74 92 80 100 2.3-4.9 46/2.3=92, 48/3.0=66, 232=58, 2168/1.8=56...(18) QE TYR 52 + HB3 PRO 358 OK 68 92 78 95 3.7-7.0 2179/2.3=33, 2160/3.0=32, 2168/1.8=29, 2180/3.0=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): 3 out of 10 assignments used, quality = 0.79: HE22 GLN 59 + HB3 PRO 58 OK 49 100 50 99 1.9-7.2 866/3.0=53, 167/3.9=38, ~843=35, 1.7/848=30...(16) HE22 GLN 59 + HB3 PRO 358 OK 40 100 53 77 2.2-6.4 856/1620=18, 1.7/848=16, 854=15, 866/2141=13...(14) HZ PHE 92 + HB3 PRO 58 OK 30 87 35 100 1.5-5.7 168/1.8=78, 116/2.3=57, 170=47, 3972/2139=45...(14) H LEU 96 - HB3 PRO 358 poor 18 71 25 - 0.8-11.8 H LEU 96 - HB3 PRO 58 far 11 71 15 - 3.7-8.5 QD PHE 92 - HB3 PRO 358 far 10 99 10 - 1.8-9.7 QD PHE 92 - HB3 PRO 58 far 10 99 10 - 3.3-7.6 HZ PHE 92 - HB3 PRO 358 far 2 87 3 - 4.0-9.3 H PHE 50 - HB3 PRO 358 far 0 92 0 - 8.0-16.6 HE22 GLN 107 - HB3 PRO 58 far 0 97 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.39 A increased from 5.07 A): 1 out of 4 assignments used, quality = 0.89: QE PHE 92 + HB3 PRO 58 OK 89 99 90 100 2.4-5.7 157/2.3=96, 2170/1.8=91, ~168=83, 163/2139=72...(19) QE PHE 92 - HB3 PRO 358 poor 17 99 23 76 1.7-7.9 110/2.3=22, 162/2138=21, 2170/124=14, 133/3.9=14...(11) HD2 HIS 51 - HB3 PRO 358 far 4 87 5 - 5.2-14.1 HD2 HIS 51 - HB3 PRO 58 far 2 87 3 - 4.8-10.6 Violated in 4 structures by 0.05 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 2 out of 6 assignments used, quality = 0.94: H GLN 59 + HB3 PRO 58 OK 88 96 93 100 1.5-4.7 3.9=100 H GLN 59 + HB3 PRO 358 OK 52 96 60 91 2.4-4.8 169/2.3=21, 2172/1.8=19, 2166/2.3=19, 167/4254=16...(20) H ALA 116 - HB3 PRO 58 poor 20 100 20 - 3.6-8.3 H GLN 101 - HB3 PRO 358 far 0 100 0 - 6.0-13.6 H GLN 101 - HB3 PRO 58 far 0 100 0 - 6.6-11.6 H ALA 116 - HB3 PRO 358 far 0 100 0 - 7.3-9.9 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 7 assignments used, quality = 0.00: H GLU 53 + HG2 PRO 358 far 12 79 15 - 2.1-12.9 H GLU 54 + HG2 PRO 358 far 5 96 5 - 4.6-14.7 H GLU 54 + HG2 PRO 58 far 2 96 3 - 4.3-10.3 H ALA 55 + HG2 PRO 358 far 2 64 3 - 3.1-13.4 H ALA 55 + HG2 PRO 58 far 0 64 0 - 5.3-10.4 H GLU 53 + HG2 PRO 58 far 0 79 0 - 5.4-9.0 H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.2-7.0 Violated in 17 structures by 1.15 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 2 out of 8 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 1.7-4.6 834/2.3=69, 832/2.3=66, 5.0=62, 2166/1.8=57...(15) H GLN 59 + HG2 PRO 358 OK 25 98 30 85 1.8-6.2 2176/2.3=26, 2166/1.8=21, 2172/2.3=19, 169/3.8=16...(13) H ALA 116 - HG2 PRO 58 far 2 97 3 - 4.5-8.7 H GLN 101 - HG2 PRO 358 far 0 99 0 - 4.9-12.3 H GLN 101 - HG2 PRO 58 far 0 99 0 - 5.9-13.2 H ALA 116 - HG2 PRO 358 far 0 97 0 - 6.3-10.7 H LEU 68 - HG2 PRO 340 far 0 90 0 - 9.4-18.9 H LEU 89 - HG2 PRO 40 far 0 97 0 - 9.6-15.6 Violated in 1 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 = 0.95: QE TYR 52 + HG2 PRO 58 OK 84 96 88 100 2.9-5.7 232/2.3=97, 46/3.8=88, 48/2.3=72, 2168/2.3=53...(15) QE TYR 52 + HG2 PRO 358 OK 66 96 70 99 2.0-6.4 3485/4117=78, 2173/2.3=37, 2160/2.3=36, 2180/2.3=29...(16) Violated in 2 structures by 0.05 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 1.3-5.1 232/3.0=89, 46/3.6=84, 48=62, 2160/1.8=49...(19) QE TYR 52 + HD2 PRO 358 OK 54 92 60 98 1.4-5.9 2160/1.8=37, 47/7.1=37, 2173/3.0=33, 2179/2.3=33...(18) Violated in 0 structures by 0.00 A. Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.70: H GLN 59 + HD2 PRO 58 OK 70 78 90 100 2.7-4.4 832=78, 836/2.3=71, 834/1.8=67, 831/2147=50...(12) H GLN 59 - HD2 PRO 358 poor 18 78 23 - 3.7-7.8 H GLN 101 - HD2 PRO 358 far 0 92 0 - 5.3-11.9 H ALA 116 - HD2 PRO 358 far 0 99 0 - 5.9-12.1 H ALA 116 - HD2 PRO 58 far 0 99 0 - 6.5-10.8 H GLN 101 - HD2 PRO 58 far 0 92 0 - 6.7-13.8 Violated in 5 structures by 0.10 A. Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.86 A increased from 4.57 A): 2 out of 10 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 87 87 100 100 4.3-4.7 721/3.0=88, 5.4=74, 6.2/101=43, 6.3/2184=35...(12) HA ALA 55 + HA GLU 54 OK 62 63 100 99 4.3-4.8 5.4=74, 3.6/813=59, ~808=50, 2115/2.5=48...(8) HA ALA 117 - HA GLU 354 far 15 97 15 - 3.7-16.3 HA THR 56 - HA GLU 354 far 10 100 10 - 1.9-17.1 HA ALA 55 - HA GLU 354 far 6 63 10 - 3.9-16.7 HA THR 56 - HA GLU 54 far 0 100 0 - 5.8-7.1 HA GLU 53 - HA GLU 354 far 0 87 0 - 6.1-14.8 HA ALA 117 - HA GLU 54 far 0 97 0 - 8.8-13.5 HA GLU 60 - HA GLU 354 far 0 63 0 - 8.9-14.3 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.92: QE TYR 52 + HA GLU 54 OK 92 100 95 97 1.5-3.3 231/3.4=48, 2.2/2184=48, 2193/2.5=34, 49=33...(14) QE TYR 52 - HA GLU 354 far 15 100 15 - 3.3-9.3 Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 2.8-4.5 2.2/2183=90, 2191/101=46, ~2190=40, ~2193=39...(16) QD TYR 52 - HA GLU 354 far 7 100 8 - 3.1-10.2 Violated in 0 structures by 0.00 A. Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 5.25 A increased from 4.95 A): 1 out of 10 assignments used, quality = 0.87: H GLY 57 + HA GLU 54 OK 87 100 88 100 3.0-5.6 821=100, 4.6/813=56, 4151/5.0=44, 400/2183=43...(10) H GLY 57 - HA GLU 354 far 10 100 10 - 4.4-14.0 HE21 GLN 59 - HA GLU 354 far 5 100 5 - 2.5-13.4 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 6.1-10.1 H LEU 122 - HA GLU 354 far 0 63 0 - 6.7-17.7 HE21 GLN 101 - HA GLU 354 far 0 100 0 - 7.4-15.8 H ALA 95 - HA GLU 354 far 0 100 0 - 8.0-14.7 HE21 GLN 101 - HA GLU 54 far 0 100 0 - 8.5-11.7 H LEU 122 - HA GLU 54 far 0 63 0 - 8.5-13.2 H ALA 95 - HA GLU 54 far 0 100 0 - 9.9-12.7 Violated in 4 structures by 0.20 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 4 assignments used, quality = 0.94: H THR 56 + HA GLU 54 OK 94 99 95 100 3.4-4.9 813=99, 154/3.6=75, 3.6/2117=63, 4.6/821=61...(12) H THR 56 - HA GLU 354 far 10 99 10 - 3.6-15.7 H HIS 51 - HA GLU 54 far 0 90 0 - 9.0-11.5 H HIS 51 - HA GLU 354 far 0 90 0 - 9.6-17.7 Violated in 0 structures by 0.00 A. Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.3-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 2.5-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.4-5.6 H ALA 55 - HA GLU 354 far 0 63 0 - 5.1-16.1 H GLU 54 - HA GLU 354 far 0 98 0 - 6.2-14.9 H GLU 53 - HA GLU 354 far 0 83 0 - 6.8-14.7 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 15 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.1-2.6 101=100, 3.0/2192=42, 2183/231=30, 2184/2191=15...(8) HD2 PRO 97 - QG GLU 54 far 9 95 10 - 2.3-5.7 HA GLU 54 - QG GLU 354 far 3 100 3 - 2.7-11.9 HD3 PRO 98 - QG GLU 354 far 2 100 3 - 3.1-17.6 HD2 PRO 97 - QG GLU 354 far 2 95 3 - 2.5-12.6 HD3 PRO 58 - QG GLU 354 far 2 90 3 - 3.1-10.9 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 4.9-8.7 HA2 GLY 110 - HG3 GLU 114 far 0 94 0 - 5.2-6.7 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 5.2-7.7 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 5.4-15.2 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 5.8-10.7 QA GLY 128 - QG GLU 54 far 0 99 0 - 5.9-18.7 HD3 PRO 58 - HG3 GLU 414 far 0 89 0 - 9.0-15.8 HD3 PRO 98 - HG3 GLU 414 far 0 99 0 - 9.6-22.0 HA2 GLY 110 - HG3 GLU 414 far 0 94 0 - 9.6-27.8 Violated in 0 structures by 0.00 A. Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 18 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB3 PRO 97 - QG GLU 354 far 5 96 5 - 1.6-14.8 HB3 PRO 97 - QG GLU 54 far 5 96 5 - 2.4-7.8 QB GLU 54 - QG GLU 354 far 0 100 0 - 3.2-12.3 HB2 GLU 113 - HG3 GLU 114 far 0 98 0 - 3.8-7.8 QB GLU 99 - QG GLU 54 far 0 76 0 - 4.2-8.0 QB GLU 99 - QG GLU 354 far 0 76 0 - 5.3-13.5 HG LEU 93 - HG3 GLU 414 far 0 66 0 - 5.7-25.0 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 5.8-11.0 HB3 GLU 60 - HG3 GLU 414 far 0 85 0 - 6.3-17.2 HB2 GLU 113 - HG3 GLU 414 far 0 98 0 - 7.2-21.1 HB3 GLU 60 - QG GLU 354 far 0 87 0 - 7.3-12.7 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 7.8-12.1 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 7.9-11.9 HG LEU 68 - HG3 GLU 414 far 0 87 0 - 8.0-24.0 HB2 ARG 103 - HG3 GLU 114 far 0 64 0 - 9.1-14.5 HB2 ARG 103 - HG3 GLU 414 far 0 64 0 - 9.1-25.4 QB GLN 82 - HG3 GLU 114 far 0 71 0 - 9.2-18.4 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 4.16 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.95: QE TYR 52 + QG GLU 54 OK 95 100 95 100 1.8-4.4 231=76, 2183/101=65, 2.2/2191=48, 2193/2.1=45...(13) QE TYR 52 - QG GLU 354 far 10 100 10 - 2.9-8.9 Violated in 1 structures by 0.01 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 5.21 A increased from 4.38 A): 1 out of 3 assignments used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 3.4-5.1 2.2/2190=94, 2184/101=67, ~2183=55, ~2193=54...(14) QD TYR 52 - QG GLU 354 far 9 90 10 - 4.4-9.9 QD TYR 52 - HG3 GLU 414 far 0 89 0 - 8.6-14.8 Violated in 0 structures by 0.00 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 8 assignments used, quality = 0.83: H GLU 54 + QG GLU 54 OK 83 96 90 96 1.4-3.3 1344=82, 3.0/101=66, 721/6.2=21, 7.3/2191=12...(6) H ALA 55 - QG GLU 54 far 5 71 8 - 3.8-4.6 H ALA 55 - QG GLU 354 far 0 71 0 - 4.3-14.5 H GLU 54 - QG GLU 354 far 0 96 0 - 4.5-13.7 H GLU 53 - QG GLU 54 far 0 76 0 - 4.9-6.7 H GLU 53 - QG GLU 354 far 0 76 0 - 6.1-14.1 H GLU 53 - HG3 GLU 414 far 0 74 0 - 8.1-20.6 H ALA 55 - HG3 GLU 414 far 0 69 0 - 8.8-23.0 Violated in 7 structures by 0.12 A. Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 5.31 A increased from 4.99 A): 1 out of 2 assignments used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 1.8-5.0 2183/2.5=96, 2190/2.1=93, ~2184=60, ~2191=57...(12) QE TYR 52 - QB GLU 354 far 17 99 18 - 3.6-10.0 Violated in 0 structures by 0.00 A. Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.0-3.1 3.3=100 H ALA 55 + QB GLU 54 OK 67 71 100 95 2.2-3.8 4.0=78, 2.9/2115=43, ~2117=23, 810/5.8=15...(8) H ALA 55 - QB GLU 354 far 0 71 0 - 4.8-16.2 H GLU 53 - QB GLU 54 far 0 76 0 - 5.2-6.2 H GLU 54 - QB GLU 354 far 0 96 0 - 6.0-15.2 H GLU 53 - QB GLU 354 far 0 76 0 - 7.1-15.2 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 3 assignments used, quality = 0.99: QD2 LEU 62 + HA GLN 59 OK 95 100 95 100 1.8-4.8 3.1/2198=89, 2.1/2196=58, 4.4/2215=42, 5.1/2216=36...(27) QD2 LEU 62 + HA GLN 359 OK 77 100 78 100 2.2-5.4 4214=93, 4218/3.0=84, 2267/3.7=70, 2.1/2196=39...(26) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 62 + HA GLN 59 OK 86 99 88 99 1.1-3.4 3.1/2198=61, 2290=39, 4308/2.9=29, 2260/4214=27...(24) QD1 LEU 62 + HA GLN 359 OK 59 99 60 99 1.5-5.7 2.1/4214=80, ~4218=34, 4308/3.0=31, 2290=23...(25) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 4.20 A increased from 3.95 A): 2 out of 8 assignments used, quality = 0.65: QB ALA 116 + HA GLN 59 OK 55 60 98 94 1.4-4.2 2206/3.7=28, 2205/3.7=25, 4137/2.5=24, 4301/2196=22...(18) QB ALA 116 + HA GLN 359 OK 23 60 43 89 3.4-7.1 4135/3.0=44, 2205/3.7=27, 2206/3.7=23, 856/5.7=15...(15) QG2 THR 56 - HA GLN 59 far 12 99 13 - 3.8-7.5 QG2 THR 56 - HA GLN 359 far 7 99 8 - 4.2-8.5 HG3 GLN 91 - HA GLN 359 far 0 100 0 - 5.0-9.7 HG3 GLN 91 - HA GLN 59 far 0 100 0 - 7.2-11.0 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 8.0-12.7 QG2 THR 56 - HA ARG 46 far 0 56 0 - 8.8-16.6 Violated in 2 structures by 0.04 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 11 assignments used, quality = 0.36: HB2 LEU 62 + HA GLN 59 OK 36 99 40 90 3.1-5.1 3.1/2196=31, 883/2215=26, 4.6/2216=21, 3.1/2289=20...(17) HB2 LEU 62 - HA GLN 359 far 17 99 18 - 0.9-7.1 QB ARG 48 - HA ARG 46 far 0 37 0 - 4.2-5.4 HB2 LEU 45 - HA ARG 46 far 0 57 0 - 4.5-5.6 HG LEU 89 - HA GLN 359 far 0 63 0 - 6.8-13.4 QB ARG 48 - HA ARG 346 far 0 37 0 - 8.8-24.5 HG LEU 89 - HA GLN 59 far 0 63 0 - 9.2-13.7 QB ARG 48 - HA GLN 359 far 0 76 0 - 9.2-14.0 HG3 ARG 123 - HA GLN 59 far 0 99 0 - 9.3-16.9 HG3 PRO 109 - HA GLN 59 far 0 97 0 - 9.5-12.6 HG3 PRO 109 - HA GLN 359 far 0 97 0 - 9.6-13.4 Violated in 16 structures by 0.65 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 2.0-3.5 4.4=100 HB2 PHE 50 - HA GLN 359 far 0 97 0 - 5.3-11.6 HD3 PRO 97 - HA GLN 359 far 0 95 0 - 5.5-10.7 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 5.7-6.6 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 5.7-9.2 HB2 PHE 47 - HA GLN 359 far 0 73 0 - 6.9-14.9 HB2 PHE 50 - HA GLN 59 far 0 97 0 - 7.4-12.5 HD3 PRO 97 - HA GLN 59 far 0 95 0 - 8.2-12.2 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 6 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 GLU 113 - QB GLN 59 far 6 83 8 - 2.3-6.9 HG3 GLN 59 - QB GLN 359 far 0 100 0 - 4.3-9.8 HG2 GLU 113 - QB GLN 359 far 0 83 0 - 6.3-12.1 QB GLU 90 - QB GLN 359 far 0 68 0 - 7.4-12.0 QG GLN 107 - QB GLN 59 far 0 99 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 1 out of 16 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 QB GLN 59 - HG2 GLN 359 far 0 100 0 - 3.6-10.8 HB2 GLU 60 - HG2 GLN 59 far 0 92 0 - 3.9-7.0 HB2 GLU 60 - HG2 GLN 359 far 0 92 0 - 4.9-9.1 HB2 PRO 112 - HG2 GLN 359 far 0 95 0 - 5.4-12.8 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 5.5-9.8 HB2 LEU 118 - HG2 GLN 59 far 0 97 0 - 6.3-15.2 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 6.3-12.5 HG3 PRO 97 - HG2 GLN 359 far 0 97 0 - 6.5-12.6 HB2 LEU 118 - HG2 GLN 359 far 0 97 0 - 7.6-18.1 QB GLU 114 - HG2 GLN 359 far 0 100 0 - 7.9-15.7 QB GLN 105 - HG2 GLN 359 far 0 90 0 - 8.0-17.2 HG2 PRO 109 - HG2 GLN 359 far 0 100 0 - 8.8-17.0 QG GLU 90 - HG2 GLN 359 far 0 60 0 - 9.4-16.1 HG2 PRO 109 - HG2 GLN 59 far 0 100 0 - 9.4-16.0 HG3 PRO 97 - HG2 GLN 59 far 0 97 0 - 9.6-16.7 Violated in 0 structures by 0.00 A. Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 1 out of 16 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 3.3-6.9 HB2 GLU 60 - HG3 GLN 359 far 0 92 0 - 3.8-9.4 QB GLN 59 - HG3 GLN 359 far 0 100 0 - 4.3-9.8 HB2 PRO 112 - HG3 GLN 359 far 0 95 0 - 4.4-11.5 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 5.5-9.9 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 6.8-12.3 HG3 PRO 97 - HG3 GLN 359 far 0 97 0 - 6.9-12.1 HB2 LEU 118 - HG3 GLN 59 far 0 97 0 - 7.2-14.8 QB GLU 114 - HG3 GLN 359 far 0 100 0 - 8.0-16.0 HB2 LEU 118 - HG3 GLN 359 far 0 97 0 - 8.3-17.4 QB GLN 105 - HG3 GLN 359 far 0 90 0 - 8.3-17.4 QG GLU 90 - HG3 GLN 359 far 0 60 0 - 8.3-15.8 HG2 PRO 109 - HG3 GLN 359 far 0 100 0 - 9.0-16.4 HG2 PRO 109 - HG3 GLN 59 far 0 100 0 - 9.4-15.8 HG3 PRO 97 - HG3 GLN 59 far 0 97 0 - 9.8-17.4 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.85 A increased from 3.42 A): 2 out of 12 assignments used, quality = 0.96: HA GLN 59 + HG3 GLN 59 OK 95 100 95 100 2.2-3.7 3.7=100 HA GLN 59 + HG3 GLN 359 OK 24 100 30 81 3.1-9.5 2215/880=22, 1316=20, 2197/2205=14, 128/2.5=12...(18) HA PRO 112 - HG3 GLN 359 far 0 85 0 - 4.6-12.3 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 4.9-12.7 HA GLN 91 - HG3 GLN 359 far 0 98 0 - 5.7-12.3 HA LEU 89 - HG3 GLN 359 far 0 71 0 - 5.9-13.1 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 6.2-10.7 HA ALA 115 - HG3 GLN 359 far 0 73 0 - 6.3-14.5 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 6.7-12.7 QA GLY 121 - HG3 GLN 359 far 0 90 0 - 8.9-16.4 HA GLN 105 - HG3 GLN 359 far 0 95 0 - 9.3-18.6 HA LEU 89 - HG3 GLN 59 far 0 71 0 - 9.5-13.2 Violated in 0 structures by 0.00 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 4.23 A increased from 3.56 A): 1 out of 16 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 2.4-4.2 3.7=100 HA GLN 59 - HG2 GLN 359 poor 20 97 25 80 1.5-10.3 2195/2267=17, 2203/1.8=17, 129=15, 2197/2206=15...(15) HA PHE 92 - HG2 GLN 359 far 11 65 18 - 1.7-9.4 HA PRO 112 - HG2 GLN 359 far 0 93 0 - 5.3-13.4 HA GLN 91 - HG2 GLN 359 far 0 100 0 - 5.5-12.0 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 5.6-13.6 HA ALA 115 - HG2 GLN 359 far 0 60 0 - 6.3-15.2 HA ALA 115 - HG2 GLN 59 far 0 60 0 - 6.6-13.1 HA LEU 89 - HG2 GLN 359 far 0 57 0 - 6.7-13.8 HA PHE 92 - HG2 GLN 59 far 0 65 0 - 7.4-11.9 HA PRO 112 - HG2 GLN 59 far 0 93 0 - 7.4-11.2 HA GLN 105 - HG2 GLN 359 far 0 99 0 - 9.0-18.7 QA GLY 121 - HG2 GLN 359 far 0 97 0 - 9.2-16.8 HB3 SER 111 - HG2 GLN 59 far 0 63 0 - 9.6-15.2 HB3 SER 111 - HG2 GLN 359 far 0 63 0 - 10.0-18.8 HA LEU 89 - HG2 GLN 59 far 0 57 0 - 10.0-13.2 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 2 out of 6 assignments used, quality = 0.56: QB ALA 116 + HG3 GLN 359 OK 36 85 45 93 1.5-8.4 2206/1.8=34, 4135/4.9=34, 856/3.5=31, 850/3.5=29...(16) QB ALA 116 + HG3 GLN 59 OK 32 85 40 94 1.2-5.8 2206/1.8=40, 4137/2.5=32, 2197/3.7=32, 850/3.5=26...(13) QG2 THR 56 - HG3 GLN 59 poor 20 89 23 - 3.3-8.6 QG2 THR 56 - HG3 GLN 359 far 7 89 8 - 2.7-10.2 HG3 GLN 91 - HG3 GLN 359 far 5 95 5 - 3.0-10.7 HG3 GLN 91 - HG3 GLN 59 far 0 95 0 - 10.0-13.0 Violated in 11 structures by 0.59 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 2 out of 5 assignments used, quality = 0.58: QB ALA 116 + HG2 GLN 59 OK 38 85 48 93 1.7-6.2 2205/1.8=37, 2197/3.7=34, 4137/2.5=33, 850/3.5=27...(11) QB ALA 116 + HG2 GLN 359 OK 32 85 40 94 1.3-8.8 4135/835=46, 2205/1.8=41, 856/3.5=32, 850/3.5=30...(15) QG2 THR 56 - HG2 GLN 59 far 9 89 10 - 4.2-9.5 QG2 THR 56 - HG2 GLN 359 far 7 89 8 - 1.8-10.0 HG3 GLN 91 - HG2 GLN 359 far 5 95 5 - 2.9-10.9 Violated in 13 structures by 0.71 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 2 out of 2 assignments used, quality = 0.61: QD1 LEU 62 + HG3 GLN 359 OK 40 68 60 98 1.4-7.4 ~2267=55, 4.4/880=51, 2.1/4211=33, 852/3.5=27...(17) QD1 LEU 62 + HG3 GLN 59 OK 35 68 55 93 2.4-6.0 2208/1.8=32, 2.1/4211=26, 2196/3.7=26, 852/3.5=26...(13) Violated in 4 structures by 0.19 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 = 0.76: QD1 LEU 62 + HG2 GLN 59 OK 56 68 85 97 3.8-6.4 2207/1.8=44, 852/3.5=35, 2196/3.7=33, 842/835=30...(12) QD1 LEU 62 + HG2 GLN 359 OK 46 68 68 100 1.7-8.7 2.1/2267=91, 2207/1.8=52, 852/3.5=37, ~4211=31...(17) Violated in 4 structures by 0.05 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.4-2.9 2.9=100 H GLN 59 + HA GLN 359 OK 22 100 28 82 1.3-7.6 833=17, 161/877=16, 2176/5.0=10, 837/128=10...(25) H ALA 116 - HA GLN 59 far 0 96 0 - 4.1-7.1 H ALA 116 - HA GLN 359 far 0 96 0 - 6.2-9.6 H LEU 89 - HA GLN 359 far 0 93 0 - 7.5-11.1 H LEU 68 - HA ARG 46 far 0 43 0 - 7.9-10.5 H GLN 101 - HA GLN 359 far 0 100 0 - 8.3-12.8 H LEU 89 - HA GLN 59 far 0 93 0 - 9.0-11.1 Violated in 0 structures by 0.00 A. Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 2 out of 4 assignments used, quality = 1.00: H GLU 60 + HA GLN 59 OK 99 99 100 100 2.7-3.6 3.6=100 H GLU 60 + HA GLN 359 OK 23 99 33 70 0.8-6.1 858=17, 175/2215=13, 2212/2.5=13, 860/5.0=10...(14) H CYS 69 - HA ARG 46 far 0 47 0 - 8.3-10.9 H GLN 105 - HA GLN 359 far 0 100 0 - 9.2-16.0 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 9 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.1-3.0 3.2=100 H GLN 59 - QB GLN 359 poor 15 97 23 67 2.2-7.9 833/2.5=10, 2.9/128=9, 2219/2.5=7, 840/4137=7...(21) H ALA 116 - QB GLN 59 far 0 99 0 - 3.8-7.4 H ALA 116 - QB GLN 359 far 0 99 0 - 4.3-9.8 H GLN 101 - QB GLN 359 far 0 100 0 - 6.6-12.0 H LEU 89 - QB GLN 359 far 0 99 0 - 7.0-11.1 H LEU 89 - QB GLN 59 far 0 99 0 - 8.5-11.6 H LEU 68 - QB GLN 359 far 0 95 0 - 9.4-13.5 H GLN 101 - QB GLN 59 far 0 100 0 - 9.6-14.7 Violated in 0 structures by 0.00 A. Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.95 A increased from 3.51 A): 2 out of 4 assignments used, quality = 1.00: H GLU 60 + QB GLN 59 OK 100 100 100 100 1.3-3.9 4.0=94, 4.7/837=45, 862/6.0=26, 172/6.5=23...(14) H GLU 60 + QB GLN 359 OK 24 100 33 72 2.4-6.9 175/881=43, 174/2213=13, 858/2.5=12, 861=10...(9) H GLN 105 - QB GLN 359 far 0 100 0 - 8.1-13.8 H CYS 69 - QB GLN 359 far 0 97 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.34 A increased from 5.02 A): 2 out of 7 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 93 98 95 100 3.9-5.5 174/4.0=84, 6.5=56, 162/3.2=46, 872/5.4=42...(16) H ALA 61 + QB GLN 359 OK 67 98 70 97 1.3-5.9 173/881=83, 891=22, 162/3.2=19, 174/2212=16...(18) H ALA 117 - QB GLN 59 poor 16 83 38 52 3.1-7.8 3.6/4137=42, 1299/2275=15, 130/159=3 H ALA 117 - QB GLN 359 far 4 83 5 - 5.5-11.7 H GLY 94 - QB GLN 359 lone 4 100 28 14 1.7-8.5 432/152=6, 438/2214=5, 130/159=2, 4217/4210=1 H GLY 94 - QB GLN 59 far 0 100 0 - 7.6-12.3 H ARG 123 - QB GLN 59 far 0 73 0 - 8.1-13.8 Violated in 1 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.50 A increased from 5.01 A): 2 out of 6 assignments used, quality = 0.95: H LEU 62 + QB GLN 59 OK 84 100 85 100 4.3-6.0 175/4.0=78, 2215/2.5=57, 173/6.5=53, 882/7.0=45...(19) H LEU 62 + QB GLN 359 OK 70 100 70 100 1.7-6.4 881=99, 880/2.5=91, 161/3.2=79, 2247/5.6=32...(18) H GLN 64 - QB GLN 359 far 15 100 15 - 4.8-8.5 H LEU 93 - QB GLN 359 poor 13 98 28 47 2.4-9.1 440/152=14, 8.1/170=11, 1173/4210=10, 6.4/159=9...(9) H GLN 64 - QB GLN 59 far 10 100 10 - 5.3-9.7 H LEU 93 - QB GLN 59 far 0 98 0 - 6.4-11.2 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.31 A increased from 4.05 A): 2 out of 9 assignments used, quality = 0.98: H LEU 62 + HA GLN 59 OK 97 100 98 99 3.2-4.5 883/2198=58, 175/3.6=58, 877=52, 176/2216=35...(17) H LEU 62 + HA GLN 359 OK 50 100 50 99 1.3-6.3 881/2.5=73, 4.4/4214=53, 161/3.0=52, 880/3.7=52...(20) H LEU 93 - HA GLN 359 poor 8 92 23 39 3.1-9.8 1173/4214=25, 1173/2289=5, 6.4/111=5, 2214/2.5=3...(7) H GLN 64 - HA GLN 359 far 0 97 0 - 4.7-10.7 H LEU 93 - HA GLN 59 far 0 92 0 - 4.7-10.6 H LEU 45 - HA ARG 46 far 0 55 0 - 4.9-5.5 H GLN 64 - HA GLN 59 far 0 97 0 - 5.6-9.2 H GLN 64 - HA ARG 346 far 0 53 0 - 8.4-19.0 H GLN 64 - HA ARG 46 far 0 53 0 - 8.8-14.1 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 1 out of 10 assignments used, quality = 0.25: H ALA 63 + HA GLN 59 OK 25 90 30 94 3.0-6.7 4.6/2198=52, 176/2215=38, 5.1/2196=26, 178/6.8=26...(12) H ALA 63 - HA GLN 359 poor 18 90 20 - 3.4-8.7 H ALA 117 - HA GLN 59 poor 13 90 25 59 4.1-8.1 3.6/2197=43, 1299/2196=24, 130/111=5 H HIS 51 - HA GLN 359 far 0 85 0 - 5.6-11.6 H GLU 90 - HA GLN 359 far 0 100 0 - 6.4-13.1 H THR 56 - HA GLN 359 far 0 63 0 - 7.0-13.1 H ALA 117 - HA GLN 359 far 0 90 0 - 7.6-11.8 H HIS 51 - HA GLN 59 far 0 85 0 - 7.8-12.8 H HIS 51 - HA ARG 46 far 0 43 0 - 8.0-11.8 H THR 56 - HA GLN 59 far 0 63 0 - 8.0-10.7 Violated in 20 structures by 1.27 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 3 out of 8 assignments used, quality = 0.99: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-4.0 3.5=100 QD PHE 92 + HG3 GLN 359 OK 28 95 45 66 1.2-8.8 186/880=24, 152/2.5=20, 2308/4211=16, ~159=12...(9) HZ PHE 92 + HG3 GLN 359 OK 22 95 38 62 1.4-11.1 170/2.5=34, 176/2205=31, ~159=12, 2301/2207=3 HZ PHE 92 - HG3 GLN 59 poor 15 95 23 70 3.2-9.0 176/2205=28, 116/6.9=25, 168/7.2=24, 170/7.2=14...(7) HE22 GLN 59 - HG3 GLN 359 far 7 98 8 - 4.2-10.3 H PHE 50 - HG3 GLN 359 far 2 97 3 - 4.8-13.8 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 5.4-8.3 HE22 GLN 107 - HG3 GLN 59 far 0 100 0 - 9.8-19.2 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 2.1-3.9 3.5=100 H ALA 95 - HG3 GLN 359 poor 18 89 20 - 1.4-9.6 HE21 GLN 101 - HG3 GLN 359 far 5 97 5 - 3.8-12.2 HE21 GLN 59 - HG3 GLN 359 far 5 95 5 - 3.9-10.3 H GLY 57 - HG3 GLN 359 far 2 92 3 - 2.3-12.4 HE21 GLN 64 - HG3 GLN 359 far 0 81 0 - 4.5-13.4 H GLY 57 - HG3 GLN 59 far 0 92 0 - 4.6-8.8 H LEU 122 - HG3 GLN 59 far 0 93 0 - 6.6-15.1 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 6.6-11.1 H ALA 95 - HG3 GLN 59 far 0 89 0 - 8.9-13.2 H LEU 122 - HG3 GLN 359 far 0 93 0 - 9.6-17.0 H PHE 47 - HG3 GLN 359 far 0 85 0 - 9.9-18.1 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): 1 out of 7 assignments used, quality = 0.72: H GLN 59 + HG3 GLN 59 OK 72 78 93 99 1.3-4.2 835/1.8=73, 837/2.5=70, 4.9=62, 165/3.5=47...(10) H GLN 59 - HG3 GLN 359 poor 16 78 28 74 2.9-8.5 2.9/2203=14, 2223/1.8=14, 2211/2.5=10, 840/2205=9...(17) H ALA 116 - HG3 GLN 359 far 12 99 13 - 3.2-11.6 H ALA 116 - HG3 GLN 59 far 2 99 3 - 3.9-9.1 H GLN 101 - HG3 GLN 359 far 0 92 0 - 6.4-13.7 H LEU 89 - HG3 GLN 359 far 0 100 0 - 7.0-13.5 H GLN 101 - HG3 GLN 59 far 0 92 0 - 9.1-16.6 Violated in 6 structures by 0.08 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.91 A increased from 4.14 A): 2 out of 3 assignments used, quality = 0.90: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 1.4-5.0 4.9=100 H GLU 60 + HG3 GLN 359 OK 21 87 30 80 3.2-8.4 175/880=59, 3.6/2203=15, 2212/2.5=12, 858/3.7=11...(8) H GLN 105 - HG3 GLN 359 far 0 85 0 - 8.2-17.5 Violated in 1 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 3 out of 9 assignments used, quality = 0.99: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 2.2-3.9 3.5=100 QD PHE 92 + HG2 GLN 359 OK 25 95 43 61 2.6-9.5 2308/2267=33, 152/2.5=19, ~159=11, 108/3.7=5...(7) HZ PHE 92 + HG2 GLN 359 OK 24 95 45 57 2.1-11.7 170/2.5=33, 176/2206=26, ~159=11, 2301/2276=2 HE22 GLN 59 - HG2 GLN 359 far 15 98 15 - 3.1-10.6 HZ PHE 92 - HG2 GLN 59 far 14 95 15 - 1.6-9.3 QD PHE 92 - HG2 GLN 59 far 5 95 5 - 4.5-8.9 H PHE 50 - HG2 GLN 359 far 2 97 3 - 4.5-13.9 HE22 GLN 107 - HG2 GLN 359 far 0 100 0 - 9.4-19.8 HE22 GLN 107 - HG2 GLN 59 far 0 100 0 - 9.5-20.4 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 4.20 A increased from 3.96 A): 1 out of 13 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.2-4.1 3.5=100 H ALA 95 - HG2 GLN 359 poor 18 89 20 - 1.5-9.4 HE21 GLN 59 - HG2 GLN 359 far 14 95 15 - 4.0-10.7 H GLY 57 - HG2 GLN 359 far 5 92 5 - 2.7-12.0 HE21 GLN 101 - HG2 GLN 359 far 0 97 0 - 4.8-12.3 HE21 GLN 64 - HG2 GLN 359 far 0 81 0 - 5.2-12.7 H GLY 57 - HG2 GLN 59 far 0 92 0 - 5.7-9.7 HE21 GLN 64 - HG2 GLN 59 far 0 81 0 - 6.9-11.5 H LEU 122 - HG2 GLN 59 far 0 93 0 - 6.9-16.0 H ALA 95 - HG2 GLN 59 far 0 89 0 - 7.6-13.7 HE21 GLN 101 - HG2 GLN 59 far 0 97 0 - 8.7-16.6 H PHE 47 - HG2 GLN 359 far 0 85 0 - 8.8-18.1 H LEU 122 - HG2 GLN 359 far 0 93 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.51 A increased from 3.80 A): 1 out of 7 assignments used, quality = 0.62: H GLN 59 + HG2 GLN 59 OK 62 63 100 99 1.7-4.7 4.9=77, 2219/1.8=69, 837/2.5=60, 165/3.5=46...(11) H ALA 116 - HG2 GLN 59 far 17 96 18 - 3.5-9.9 H ALA 116 - HG2 GLN 359 far 17 96 18 - 3.6-12.5 H GLN 59 - HG2 GLN 359 poor 16 63 35 72 2.9-9.4 2219/1.8=15, 2.9/129=12, ~2203=10, ~1316=10...(15) H GLN 101 - HG2 GLN 359 far 0 81 0 - 6.3-14.5 H LEU 89 - HG2 GLN 359 far 0 97 0 - 7.3-14.4 H GLN 101 - HG2 GLN 59 far 0 81 0 - 8.4-17.0 Violated in 6 structures by 0.04 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.11 A increased from 4.31 A): 1 out of 6 assignments used, quality = 0.68: H GLU 60 + HG2 GLN 59 OK 68 73 93 100 2.5-5.7 4.9=100 H GLU 60 - HG2 GLN 359 poor 18 73 25 - 3.3-8.6 H LEU 65 - HG2 GLN 359 far 0 68 0 - 6.1-11.5 H GLN 105 - HG2 GLN 359 far 0 71 0 - 7.8-17.4 H LEU 65 - HG2 GLN 59 far 0 68 0 - 8.8-13.5 H GLN 105 - HG2 GLN 59 far 0 71 0 - 9.7-19.0 Violated in 4 structures by 0.07 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.47 A increased from 3.27 A): 1 out of 11 assignments used, quality = 0.37: QB ALA 63 + HA GLU 60 OK 37 97 90 42 2.1-4.0 863/3.0=24, 911/2247=17, 2235/3.0=7, 523=1 QG ARG 74 - HA GLU 67 far 1 54 3 - 3.6-9.7 QB ALA 63 - HA GLU 360 far 0 97 0 - 5.0-9.4 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 5.7-11.3 QB ALA 63 - HA GLU 67 far 0 86 0 - 6.2-9.1 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 7.7-13.7 QG ARG 74 - HA GLU 367 far 0 54 0 - 8.1-11.8 QB ALA 63 - HA GLU 367 far 0 86 0 - 8.4-11.3 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.6-13.6 Violated in 4 structures by 0.13 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 2 out of 17 assignments used, quality = 0.99: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 2.5-4.2 3.7=100 HA THR 56 + HG3 GLU 60 OK 24 81 30 99 2.7-6.2 3.2/2229=61, ~2231=38, ~2104=38, 3.0/2105=36...(12) HA2 GLY 57 - HG3 GLU 60 far 4 73 5 - 3.2-7.1 HA GLU 53 - HG3 GLU 60 far 2 100 3 - 3.8-11.1 HA ALA 117 - HG3 GLU 360 far 0 98 0 - 4.9-13.8 HA THR 56 - QG GLU 399 far 0 67 0 - 5.3-14.5 HA GLU 53 - HG3 GLU 360 far 0 100 0 - 5.5-15.0 HA THR 56 - HG3 GLU 360 far 0 81 0 - 5.6-17.3 HA GLU 60 - HG3 GLU 360 far 0 98 0 - 5.7-11.4 HA GLU 53 - QG GLU 99 far 0 90 0 - 5.7-10.3 HA ALA 117 - QG GLU 399 far 0 86 0 - 6.0-13.3 HA2 GLY 57 - HG3 GLU 360 far 0 73 0 - 6.1-13.4 HA2 GLY 57 - QG GLU 399 far 0 60 0 - 6.5-12.1 HA2 GLY 57 - QG GLU 99 far 0 60 0 - 6.6-13.5 HA ALA 117 - HG3 GLU 60 far 0 98 0 - 8.5-15.2 HA GLU 53 - QG GLU 399 far 0 90 0 - 8.9-15.3 HA THR 56 - QG GLU 99 far 0 67 0 - 9.7-13.9 Violated in 0 structures by 0.00 A. Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.80 A increased from 3.38 A): 1 out of 10 assignments used, quality = 0.90: HA GLU 60 + HG2 GLU 60 OK 90 100 90 100 2.1-4.2 3.7=100 HA2 GLY 57 - HG2 GLU 60 far 13 87 15 - 1.6-8.3 HA THR 56 - HG2 GLU 60 far 8 65 13 - 3.0-8.0 HA ALA 117 - HG2 GLU 360 far 7 92 8 - 3.9-13.9 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 5.0-10.7 HA GLU 60 - HG2 GLU 360 far 0 100 0 - 6.0-10.8 HA THR 56 - HG2 GLU 360 far 0 65 0 - 6.8-17.1 HA2 GLY 57 - HG2 GLU 360 far 0 87 0 - 7.0-13.4 HA GLU 53 - HG2 GLU 360 far 0 99 0 - 7.2-14.7 HA ALA 117 - HG2 GLU 60 far 0 92 0 - 7.5-15.5 Violated in 5 structures by 0.08 A. Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 12 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 HA2 GLY 57 - HB3 GLU 60 far 11 87 13 - 2.8-6.8 HA GLU 67 - HB2 GLU 81 far 7 88 8 - 2.7-18.5 HA GLU 67 - HB2 GLU 381 far 0 88 0 - 3.6-15.4 HA GLU 60 - HB3 GLU 360 far 0 100 0 - 3.6-10.5 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.2-7.0 HA2 GLY 57 - HB3 GLU 360 far 0 87 0 - 5.1-11.7 HA ALA 117 - HB3 GLU 360 far 0 92 0 - 5.1-12.4 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 5.2-11.7 HA THR 56 - HB3 GLU 360 far 0 65 0 - 5.6-15.0 HA GLU 53 - HB3 GLU 360 far 0 99 0 - 6.6-12.6 HA ALA 117 - HB3 GLU 60 far 0 92 0 - 8.4-14.4 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 = 0.92: QG2 THR 56 + HG3 GLU 60 OK 92 97 95 100 1.5-4.1 1765=79, 2231/1.8=73, 2236/3.0=53, 2233/3.0=49...(14) QG2 THR 56 - HG3 GLU 360 far 5 97 5 - 4.0-12.3 HB3 LEU 62 - HG3 GLU 360 far 0 81 0 - 6.4-12.4 HG3 GLN 91 - HG3 GLU 360 far 0 93 0 - 6.4-12.2 QG2 THR 56 - QG GLU 399 far 0 85 0 - 6.5-12.4 HG3 GLN 91 - HG3 GLU 60 far 0 93 0 - 7.1-13.4 HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 7.2-10.6 QG2 THR 56 - QG GLU 99 far 0 85 0 - 7.5-11.2 Violated in 2 structures by 0.06 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.60 A increased from 3.68 A): 1 out of 8 assignments used, quality = 0.87: HG12 ILE 100 + QG GLU 99 OK 87 90 98 100 2.3-4.8 3492/243=67, 3477=49, ~1612=47, 3.2/1613=45...(15) HB3 LEU 122 - QG GLU 399 far 2 83 3 - 3.2-19.1 HG12 ILE 100 - HG3 GLU 360 far 0 100 0 - 5.3-13.5 HB3 LEU 122 - QG GLU 99 far 0 83 0 - 5.4-10.1 HG12 ILE 100 - QG GLU 399 far 0 90 0 - 7.7-16.2 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.5-13.0 HB3 LEU 122 - HG3 GLU 360 far 0 96 0 - 9.4-19.4 HG12 ILE 100 - HG3 GLU 60 far 0 100 0 - 9.5-15.4 Violated in 6 structures by 0.04 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 95 100 1.5-4.3 1765/1.8=77, 2.1/2104=62, 2236/3.0=54, 2233/3.0=50...(12) QG2 THR 56 - HG2 GLU 360 far 0 97 0 - 4.3-11.9 HG3 GLN 91 - HG2 GLU 360 far 0 93 0 - 4.9-11.2 HB3 LEU 62 - HG2 GLU 360 far 0 81 0 - 5.2-11.5 HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.3-10.4 HG3 GLN 91 - HG2 GLU 60 far 0 93 0 - 7.4-13.7 Violated in 5 structures by 0.07 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 5 assignments used, quality = 0.00: HG12 ILE 100 + HG2 GLU 360 far 0 100 0 - 6.3-13.9 QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.7-12.0 HG12 ILE 100 + HG2 GLU 60 far 0 100 0 - 9.2-15.4 QG ARG 66 + HG2 GLU 360 far 0 97 0 - 9.4-15.4 HB3 LEU 122 + HG2 GLU 360 far 0 96 0 - 9.8-19.7 Violated in 20 structures by 4.24 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 4.34 A increased from 3.86 A): 1 out of 7 assignments used, quality = 0.88: QG2 THR 56 + HB3 GLU 60 OK 88 97 90 100 1.9-5.4 1767=92, 2236/1.8=83, 1765/3.0=71, 2231/3.0=70...(13) QG2 THR 56 - HB3 GLU 360 far 17 97 18 - 3.6-10.9 HG3 GLN 91 - HB3 GLU 360 far 2 93 3 - 4.6-11.8 HB3 LEU 62 - HB3 GLU 360 far 2 81 3 - 4.4-11.0 HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 7.8-9.6 HG3 GLN 91 - HB3 GLU 60 far 0 93 0 - 8.1-13.0 Violated in 3 structures by 0.08 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 12 assignments used, quality = 0.00: QB ALA 63 + HB3 GLU 60 far 10 68 15 - 3.1-5.7 QG ARG 74 + HB2 GLU 81 far 2 92 3 - 3.9-13.9 QG ARG 66 + HB2 GLU 81 far 2 85 3 - 3.9-16.6 QB ALA 63 + HB3 GLU 360 far 0 68 0 - 4.3-10.3 HG12 ILE 100 + HB3 GLU 360 far 0 100 0 - 5.6-13.4 QG ARG 66 + HB2 GLU 381 far 0 85 0 - 6.0-12.2 QG ARG 74 + HB2 GLU 381 far 0 92 0 - 8.1-13.7 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 8.3-12.2 QB ALA 63 + HB2 GLU 381 far 0 63 0 - 8.8-14.0 QG ARG 66 + HB3 GLU 360 far 0 90 0 - 9.4-13.8 HG12 ILE 100 + HB3 GLU 60 far 0 100 0 - 9.5-13.9 Violated in 15 structures by 0.78 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 4.54 A increased from 3.63 A): 2 out of 17 assignments used, quality = 0.86: QG ARG 66 + QB GLU 67 OK 81 86 95 100 2.2-4.9 953/951=73, 2459/2.5=60, 5.5=55, 2456/2.5=51...(15) QB ALA 63 + HB2 GLU 60 OK 23 68 43 81 3.8-5.6 2225/3.0=65, 863/4.1=35, 917/915=9, 926/924=6 QB ALA 63 - HB3 GLN 64 poor 19 31 60 - 4.1-5.4 QG ARG 66 - HB3 GLN 64 far 6 45 13 - 4.3-8.0 QB ALA 63 - HB3 GLN 364 far 2 31 8 - 3.9-10.8 QG ARG 74 - QB GLU 67 far 2 93 3 - 3.8-10.2 QB ALA 63 - HB2 GLU 360 far 2 68 3 - 4.1-10.1 QB ALA 63 - QB GLU 67 far 2 64 3 - 4.4-7.6 HG12 ILE 100 - HB2 GLU 360 far 0 100 0 - 5.9-11.7 QG ARG 66 - HB3 GLN 364 far 0 45 0 - 6.1-11.3 QG ARG 66 - QB GLU 367 far 0 86 0 - 6.2-9.4 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.1-13.2 QB ALA 63 - QB GLU 367 far 0 64 0 - 8.2-10.3 QG ARG 74 - QB GLU 367 far 0 93 0 - 8.5-12.2 QG ARG 66 - HB2 GLU 360 far 0 90 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 4.12 A increased from 3.88 A): 1 out of 19 assignments used, quality = 0.92: QG2 THR 56 + HB2 GLU 60 OK 92 97 95 100 1.4-4.9 2233/1.8=71, 1765/3.0=65, 2231/3.0=64, 894/4.1=50...(13) QG2 THR 56 - HB2 GLU 360 far 7 97 8 - 3.4-11.3 HB3 LEU 62 - HB3 GLN 364 far 1 39 3 - 4.4-14.4 QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 4.9-9.4 HG3 GLN 91 - HB2 GLU 360 far 0 93 0 - 5.0-11.6 HB3 LEU 62 - HB2 GLU 360 far 0 81 0 - 5.3-10.3 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 5.4-9.6 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 6.1-9.9 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.1-11.4 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 6.4-11.6 HB3 LEU 62 - QB GLU 367 far 0 76 0 - 6.7-14.1 HG3 GLN 91 - HB3 GLN 364 far 0 48 0 - 6.8-12.4 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.5-10.8 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 7.8-9.6 QG2 THR 56 - HB3 GLN 364 far 0 52 0 - 8.5-15.3 HG3 GLN 91 - HB2 GLU 60 far 0 93 0 - 8.6-13.0 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.8-13.0 Violated in 1 structures by 0.04 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 5.50 A increased from 4.71 A): 2 out of 7 assignments used, quality = 0.92: HE22 GLN 64 + HG3 GLU 60 OK 90 100 90 100 3.3-5.5 1.7/2238=96, 1770/2229=75, ~2242=72, ~916=47...(6) HZ PHE 92 + HG3 GLU 360 OK 22 73 43 70 1.3-11.4 176/4138=60, 170/6.5=15, ~156=12 H PHE 50 - HG3 GLU 360 far 2 65 3 - 5.5-15.1 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 6.7-12.4 H PHE 50 - HG3 GLU 60 far 0 65 0 - 6.9-14.4 HE22 GLN 64 - HG3 GLU 360 far 0 100 0 - 7.4-16.5 HZ PHE 92 - QG GLU 99 far 0 60 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.71 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 2.7-5.4 914=93, 2242/1.8=71, 919/2229=57, 916/3.0=50...(8) H LEU 122 - QG GLU 399 far 2 86 3 - 2.9-16.5 H LEU 122 - QG GLU 99 far 0 86 0 - 6.7-10.8 HE21 GLN 64 - HG3 GLU 360 far 0 100 0 - 7.1-14.9 H LEU 122 - HG3 GLU 360 far 0 98 0 - 9.0-16.7 Violated in 3 structures by 0.05 A. Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 2.9-4.4 2251/3.0=82, 2245/1.8=80, 5.1=71, 2250/3.0=71...(14) H GLU 60 - HG3 GLU 360 far 0 100 0 - 5.4-10.0 H GLN 105 - HG3 GLU 360 far 0 100 0 - 8.3-18.4 H GLN 105 - QG GLU 99 far 0 89 0 - 8.3-9.6 H GLU 60 - QG GLU 399 far 0 90 0 - 9.8-13.6 Violated in 6 structures by 0.03 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: H GLU 114 - HG3 GLU 360 lone 0 99 23 0 2.2-16.1 H LEU 118 - HG3 GLU 360 far 0 96 0 - 4.9-15.4 H ARG 123 - QG GLU 99 far 0 75 0 - 5.1-10.1 H ARG 123 - QG GLU 399 far 0 75 0 - 5.1-15.9 H LEU 118 - QG GLU 399 far 0 83 0 - 7.9-16.4 H ARG 123 - HG3 GLU 360 far 0 89 0 - 9.2-16.2 H LEU 118 - QG GLU 99 far 0 83 0 - 9.6-13.3 Violated in 17 structures by 1.66 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 = 0.62: H ALA 102 + QG GLU 99 OK 62 69 90 99 4.9-5.9 2033/3.4=68, 3437/6.0=47, 467/6.9=42, 7.6/243=36...(12) H LEU 62 - HG3 GLU 60 far 9 87 10 - 4.0-7.6 H GLN 64 - HG3 GLU 60 far 8 65 13 - 4.4-9.6 H LEU 62 - HG3 GLU 360 far 0 87 0 - 6.6-9.2 H GLN 64 - HG3 GLU 360 far 0 65 0 - 8.2-14.3 H ALA 102 - HG3 GLU 360 far 0 83 0 - 8.8-17.1 Violated in 3 structures by 0.03 A. Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 5.06 A increased from 4.05 A): 1 out of 5 assignments used, quality = 0.90: HE21 GLN 64 + HG2 GLU 60 OK 90 100 90 100 1.8-6.2 914/1.8=100, 919/2231=64, 916/3.0=56, ~2237=45...(7) HE21 GLN 64 - HG2 GLU 360 far 0 100 0 - 6.9-15.2 H LEU 122 - HG2 GLU 360 far 0 98 0 - 7.6-17.2 H PHE 47 - HG2 GLU 60 far 0 100 0 - 9.1-18.9 H PHE 47 - HG2 GLU 360 far 0 100 0 - 9.8-19.1 Violated in 4 structures by 0.10 A. Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 3 assignments used, quality = 0.00: H GLU 114 + HG2 GLU 360 far 10 99 10 - 2.2-15.4 H LEU 118 + HG2 GLU 360 far 0 96 0 - 4.8-15.3 H ARG 123 + HG2 GLU 360 far 0 89 0 - 9.3-16.9 Violated in 19 structures by 7.48 A. Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.27: H LEU 62 + HG2 GLU 60 OK 27 87 33 95 4.1-7.5 177/5.0=59, 175/2245=57, 882/6.3=42, 8.3=24...(8) H GLN 64 - HG2 GLU 60 poor 16 65 25 - 3.6-7.9 H LEU 62 - HG2 GLU 360 far 0 87 0 - 6.3-9.1 H GLN 64 - HG2 GLU 360 far 0 65 0 - 7.3-13.4 Violated in 12 structures by 0.59 A. Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 4.47 A increased from 3.98 A): 1 out of 3 assignments used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 2.1-4.5 2251/3.0=81, 2250/3.0=76, 2239/1.8=75, 5.1=67...(13) H GLU 60 - HG2 GLU 360 far 0 97 0 - 5.9-9.8 H GLN 105 - HG2 GLU 360 far 0 97 0 - 8.6-17.8 Violated in 3 structures by 0.02 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 42 89 53 89 3.3-4.2 959/3.6=48, 198/196=21, 199/3.0=21, 4158/5.4=19...(13) H GLU 60 - HA GLU 360 far 0 100 0 - 5.1-8.0 H CYS 69 - HA GLU 367 far 0 89 0 - 5.3-11.4 H CYS 69 - HA GLU 360 far 0 99 0 - 9.8-14.9 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 11 assignments used, quality = 0.00: H LEU 62 - HA GLU 60 poor 20 99 20 - 3.4-5.1 H LEU 62 - HA GLU 360 poor 19 99 28 72 3.6-6.3 881/5.6=33, 161/6.2=25, 880/7.0=20, 171/3.0=13...(6) H GLN 64 - HA GLU 60 poor 16 100 23 71 3.7-7.3 911/2225=66, 3664/5.4=14 H LEU 93 - HA GLU 360 far 0 99 0 - 4.8-9.2 H GLN 64 - HA GLU 360 far 0 100 0 - 5.5-11.0 H LEU 45 - HA GLU 367 far 0 76 0 - 6.3-16.8 H GLN 64 - HA GLU 67 far 0 91 0 - 6.7-9.5 HE1 HIS 51 - HA GLU 60 far 0 57 0 - 8.1-15.6 H LEU 93 - HA GLU 60 far 0 99 0 - 8.9-13.6 HE1 HIS 51 - HA GLU 360 far 0 57 0 - 9.5-13.5 H LEU 62 - HA GLU 67 far 0 88 0 - 9.6-13.1 Violated in 9 structures by 0.10 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 9 assignments used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.1-3.5 3.6=100 H ALA 61 - HA GLU 360 poor 13 85 30 51 3.0-7.9 ~1607=25, 173/2247=22, 2213/5.6=7, ~1671=7 H GLY 94 - HA GLU 360 far 2 100 3 - 3.9-10.6 H ALA 117 - HA GLU 360 far 0 97 0 - 5.3-11.4 H GLU 90 - HA GLU 367 far 0 64 0 - 7.6-14.6 H ALA 117 - HA GLU 60 far 0 97 0 - 8.3-12.7 H GLU 90 - HA GLU 360 far 0 76 0 - 8.4-12.0 H GLU 90 - HA GLU 67 far 0 64 0 - 8.6-12.5 H GLY 94 - HA GLU 60 far 0 100 0 - 9.2-14.6 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 2.7-4.5 4.1=100 H GLU 114 - HB2 GLU 360 far 16 92 18 - 2.5-13.7 H ALA 61 - HB2 GLU 360 far 11 71 15 - 3.5-9.2 H GLU 114 - HB3 GLN 364 far 1 47 3 - 3.9-20.1 H ALA 61 - HB3 GLN 64 far 0 33 0 - 5.2-9.2 H LEU 118 - HB2 GLU 360 far 0 85 0 - 5.5-12.9 H ALA 61 - HB3 GLN 364 far 0 33 0 - 8.2-14.0 H GLU 114 - QB GLU 367 far 0 87 0 - 8.5-18.3 H ALA 61 - QB GLU 67 far 0 66 0 - 9.1-12.5 H LEU 118 - HB3 GLN 364 far 0 42 0 - 9.4-21.4 Violated in 3 structures by 0.02 A. Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.61 A increased from 3.21 A): 1 out of 10 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 100 2.1-3.6 2251/1.8=76, 4.1=70, 172/4.1=40, 2245/3.0=40...(11) H CYS 69 - QB GLU 67 far 0 96 0 - 3.9-5.3 H GLU 60 - HB2 GLU 360 far 0 89 0 - 4.4-9.9 H CYS 69 - HB3 GLN 64 far 0 54 0 - 5.1-9.6 H CYS 69 - QB GLU 367 far 0 96 0 - 5.6-11.3 H GLU 60 - HB3 GLN 64 far 0 44 0 - 7.3-10.7 H GLU 60 - HB3 GLN 364 far 0 44 0 - 8.1-14.1 H GLN 105 - HB2 GLU 360 far 0 87 0 - 8.8-16.3 H CYS 69 - HB3 GLN 364 far 0 54 0 - 9.6-15.3 H GLY 39 - QB GLU 367 far 0 84 0 - 9.6-19.9 Violated in 2 structures by 0.01 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 5 assignments used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.2-3.6 862=88, 2250/1.8=65, 172/4.1=39, 860/3.0=38...(13) H GLU 60 - HB3 GLU 360 far 2 97 3 - 3.4-9.0 H CYS 69 - HB2 GLU 381 far 0 97 0 - 4.9-17.0 H CYS 69 - HB2 GLU 81 far 0 97 0 - 5.9-17.0 H GLN 105 - HB3 GLU 360 far 0 97 0 - 9.1-18.0 Violated in 2 structures by 0.01 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.48 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 2.2-4.5 4.1=100 H ALA 61 - HB3 GLU 360 poor 14 71 20 - 3.6-8.7 H GLU 114 - HB3 GLU 360 far 14 92 15 - 3.7-14.6 H LEU 118 - HB3 GLU 360 far 0 85 0 - 5.3-14.4 Violated in 2 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 0 out of 9 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 poor 18 91 28 71 3.6-6.6 2481/2.5=45, 2516/5.5=26, 222/8.7=11, 6.6/279=7...(6) H TYR 52 - HB2 GLU 360 poor 8 73 30 37 1.4-9.8 794/1.8=37 H TYR 52 - HB2 GLU 60 far 4 73 5 - 4.4-11.1 H ARG 74 - QB GLU 67 far 0 53 0 - 6.5-10.6 H GLN 71 - QB GLU 367 far 0 91 0 - 6.8-12.0 H TYR 52 - HB3 GLN 364 far 0 34 0 - 7.9-16.2 H TYR 52 - HB3 GLN 64 far 0 34 0 - 8.0-11.0 H GLN 71 - HB3 GLN 64 far 0 50 0 - 8.3-12.7 H ARG 74 - QB GLU 367 far 0 53 0 - 8.7-10.5 Violated in 18 structures by 1.28 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 8 assignments used, quality = 0.99: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.3-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 42 100 45 92 3.2-4.9 2351/2349=45, 909/2330=41, 201/207=35, 907/2329=31...(9) H GLN 64 - HA ALA 361 far 0 100 0 - 4.6-11.8 H LEU 62 - HA ALA 361 far 0 99 0 - 4.8-8.2 H LEU 93 - HA ALA 361 far 0 99 0 - 5.9-11.2 H LEU 93 - HA ALA 61 far 0 99 0 - 6.3-12.3 HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.0-12.7 H LEU 93 - HA ARG 108 far 0 73 0 - 8.4-10.5 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 1 out of 7 assignments used, quality = 0.97: H GLU 60 + HA ALA 61 OK 97 97 100 100 4.6-5.6 174/2.9=96, 175/3.6=84, 6.4=64, 1671/2.1=62...(10) H GLU 60 - HA ALA 361 poor 19 97 20 - 4.3-8.7 H GLN 105 - HA ARG 108 far 0 69 0 - 6.1-7.7 H GLN 105 - HA GLN 107 far 0 91 0 - 6.3-7.2 H CYS 69 - HA ALA 61 far 0 100 0 - 7.9-13.1 H GLN 105 - HA GLN 407 far 0 91 0 - 8.0-31.7 H GLN 105 - HA ARG 408 far 0 69 0 - 10.0-31.6 Violated in 6 structures by 0.05 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.96: QE PHE 50 + HA ALA 61 OK 96 96 100 100 0.9-3.6 71=96, 266/2.1=83, ~277=47, 78/3.6=42...(11) QE PHE 50 - HA ALA 361 far 2 96 3 - 4.2-11.0 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 61 far 0 57 0 - 4.1-10.5 QE PHE 47 + HA ALA 361 far 0 57 0 - 6.5-12.7 H GLU 67 + HA ALA 61 far 0 97 0 - 6.7-9.9 H GLU 67 + HA ALA 361 far 0 97 0 - 8.3-14.6 Violated in 20 structures by 3.86 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 65 100 70 94 1.0-3.3 2269=40, 3792/4264=16, 3791/4266=16, 2279/2.1=12...(36) Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 85 90 95 99 1.4-3.9 2361=53, 2.1/2374=35, 4289/4215=30, 2280/2.1=28...(25) QD1 LEU 65 + QD2 LEU 362 OK 35 90 45 85 1.5-5.4 4289/147=27, 2361=21, 2.1/2374=15, 2280/2.1=11...(22) QD2 LEU 93 - QD2 LEU 362 far 0 63 0 - 4.2-10.7 QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 4.4-10.1 Violated in 1 structures by 0.00 A. Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.98 A increased from 3.19 A): 2 out of 16 assignments used, quality = 0.97: QG1 VAL 88 + QD2 LEU 62 OK 95 100 95 100 1.2-4.3 2.1/3148=76, 3777/3747=48, 2288/2.1=47, 2270/2.1=44...(26) QG1 VAL 88 + QD2 LEU 362 OK 39 100 40 97 2.4-5.2 3777/4268=50, 3796/4266=45, 3794/4264=36, 2270/2.1=19...(24) HB3 LEU 96 - QD2 LEU 62 far 2 97 3 - 4.3-11.1 QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 4.5-10.0 QD1 LEU 93 - QD2 LEU 362 far 0 68 0 - 5.2-11.3 HB3 LEU 96 - QD2 LEU 362 far 0 97 0 - 5.3-11.8 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 6.5-10.3 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 6.8-11.8 QD1 ILE 100 - QD2 LEU 362 far 0 60 0 - 7.2-10.4 QD2 LEU 86 - QD2 LEU 362 far 0 85 0 - 7.5-11.8 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.8-10.1 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 8.1-10.2 QD1 LEU 118 - QD2 LEU 362 far 0 76 0 - 8.2-11.5 QD2 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.5-11.1 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 9.0-12.3 QG2 ILE 100 - QD2 LEU 362 far 0 98 0 - 9.6-11.8 Violated in 0 structures by 0.00 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 20 100 23 91 2.1-5.0 2.1/2260=26, 2278=19, 2279/2.1=15, ~2269=13...(31) HB3 LEU 93 - QD2 LEU 362 far 0 71 0 - 4.3-12.7 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 4.4-12.4 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.5-6.6 QB ALA 115 - QD2 LEU 362 far 0 97 0 - 5.3-8.0 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 1.9-3.2 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 17 95 18 - 1.6-7.4 HB3 LEU 62 - QD2 LEU 362 far 10 78 13 - 2.7-5.5 HG3 GLN 91 - QD2 LEU 362 poor 7 95 30 24 1.7-8.9 1155/2312=8, 3216/2374=7, 3215/4281=5, 5.4/1172=4 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 5.3-8.1 QG2 THR 56 - QD2 LEU 362 far 0 98 0 - 5.5-8.4 Violated in 0 structures by 0.00 A. Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.91 A increased from 3.47 A): 3 out of 12 assignments used, quality = 0.95: QB ALA 61 + QD2 LEU 62 OK 82 100 83 100 1.6-5.0 4145/4215=63, 4146/4216=57, 882/4.4=49, 1595=42...(25) HB3 PRO 112 + QD2 LEU 62 OK 57 95 60 100 1.8-4.9 2.3/3747=61, 2.3/3746=58, 1.8/3752=54, 3751=49...(28) QB ALA 61 + QD2 LEU 362 OK 41 100 43 96 1.6-5.6 4146/166=45, 4145/147=38, 1595=23, 1596/2.1=23...(23) HB3 PRO 112 - QD2 LEU 362 far 5 95 5 - 3.5-7.1 HB3 GLU 113 - QD2 LEU 362 far 2 76 3 - 3.9-8.9 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 4.3-9.9 HG LEU 96 - QD2 LEU 362 far 0 81 0 - 5.3-10.1 HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 6.0-8.6 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.3-10.0 HB3 PRO 109 - QD2 LEU 362 far 0 98 0 - 8.0-12.1 QB ARG 46 - QD2 LEU 62 far 0 60 0 - 8.6-12.9 QB ARG 46 - QD2 LEU 362 far 0 60 0 - 8.8-14.4 Violated in 1 structures by 0.01 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 4.25 A increased from 3.58 A): 4 out of 21 assignments used, quality = 0.99: HB2 PRO 112 + QD2 LEU 62 OK 97 100 98 100 2.0-4.3 3752=81, 3792/2.1=78, 2.3/3747=71, 2.3/3746=68...(29) QB GLN 59 + QD2 LEU 362 OK 55 97 58 99 1.3-6.7 2.5/2267=58, 881/4.8=38, 2.5/4211=27, 2.5/2289=23...(24) QB GLN 59 + QD2 LEU 62 OK 41 97 43 99 2.1-5.3 ~2198=35, 2.5/2289=28, ~2196=27, 2275/2.1=24...(24) HB2 PRO 112 + QD2 LEU 362 OK 25 100 25 100 3.9-5.8 4264=88, 1.8/4266=79, 2.3/4268=75, 4265/2.1=74...(15) HB2 GLU 60 - QD2 LEU 362 far 7 68 10 - 3.1-7.8 HB2 GLU 60 - QD2 LEU 62 far 7 68 10 - 4.0-7.9 HB3 PRO 58 - QD2 LEU 62 far 2 71 3 - 3.8-8.9 HB3 PRO 58 - QD2 LEU 362 far 2 71 3 - 4.4-8.2 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 6.6-10.1 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.7-9.5 QB GLU 85 - QD2 LEU 362 far 0 76 0 - 6.7-10.7 QB GLU 67 - QD2 LEU 362 far 0 78 0 - 6.9-10.4 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.1-9.5 QB GLU 114 - QD2 LEU 362 far 0 93 0 - 7.4-10.2 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.6-11.1 HG2 PRO 109 - QD2 LEU 362 far 0 99 0 - 7.8-12.9 HB2 LEU 118 - QD2 LEU 62 far 0 81 0 - 9.2-12.0 HG3 PRO 97 - QD2 LEU 62 far 0 100 0 - 9.2-14.3 QB GLN 105 - QD2 LEU 62 far 0 100 0 - 9.4-14.3 QB GLN 105 - QD2 LEU 362 far 0 100 0 - 9.7-15.5 HG3 PRO 97 - QD2 LEU 362 far 0 100 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 1 out of 10 assignments used, quality = 0.38: HG2 GLN 59 + QD2 LEU 362 OK 38 99 48 82 2.5-8.2 ~2207=30, 2276/2.1=26, 3.7/2195=22, 2.5/4210=21...(10) HG2 GLN 59 - QD2 LEU 62 poor 20 99 20 - 3.8-7.7 HG2 GLU 113 - QD2 LEU 362 poor 17 60 28 - 2.8-7.2 HG2 GLU 113 - QD2 LEU 62 far 11 60 18 - 3.5-7.3 QB GLU 90 - QD2 LEU 62 far 8 76 10 - 3.8-10.1 HG3 GLN 64 - QD2 LEU 62 far 5 96 5 - 4.9-8.2 QB GLU 90 - QD2 LEU 362 far 4 76 5 - 4.4-11.2 HG3 GLN 64 - QD2 LEU 362 far 2 96 3 - 3.6-8.8 HB3 CYS 69 - QD2 LEU 362 far 0 93 0 - 6.2-12.5 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 6.7-11.4 Violated in 6 structures by 0.56 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 4.88 A increased from 3.90 A): 4 out of 8 assignments used, quality = 0.85: HB3 PHE 92 + QD2 LEU 62 OK 57 65 88 100 1.3-7.0 2.4/2308=65, 4.4/166=63, 1.8/3238=44, 3.0/3228=44...(20) HB2 PHE 92 + QD2 LEU 62 OK 44 73 60 100 1.9-7.6 2.4/2308=65, 4.4/166=63, 1.8/4212=59, 2277/2.1=46...(21) HB3 PHE 92 + QD2 LEU 362 OK 22 65 38 90 2.3-7.3 2.4/147=27, 1.8/3238=19, 3237=18, 4.7/1173=18...(16) HB2 PHE 92 + QD2 LEU 362 OK 22 73 33 91 1.5-8.7 2.4/147=27, 1.8/3237=23, 444/1173=20, 3.0/3228=18...(15) HD2 ARG 66 - QD2 LEU 362 poor 19 97 20 - 3.2-9.9 HD2 ARG 66 - QD2 LEU 62 far 17 97 18 - 4.0-9.2 HB2 CYS 49 - QD2 LEU 62 far 0 100 0 - 8.9-13.7 HB2 CYS 49 - QD2 LEU 362 far 0 100 0 - 9.0-14.7 Violated in 3 structures by 0.05 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 6 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 66 100 70 94 1.0-3.3 2260=39, 3752/4265=15, 3751/4267=14, 4214/2196=14...(34) HB3 ARG 44 - QD1 LEU 362 far 0 100 0 - 8.8-15.0 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.2-12.9 HB3 ARG 44 - QD1 LEU 62 far 0 100 0 - 9.4-14.8 QD1 LEU 73 - QD1 LEU 362 far 0 98 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 4.31 A increased from 3.83 A): 2 out of 14 assignments used, quality = 0.95: QG1 VAL 88 + QD1 LEU 62 OK 92 100 93 100 1.4-4.3 4207/2.1=70, 2288/2.1=55, ~3148=55, 4197/3.1=47...(18) QG1 VAL 88 + QD1 LEU 362 OK 40 100 43 95 1.8-6.2 3796/4267=49, 3794/4265=45, 4207/2260=25, 2262/2.1=23...(16) HB3 LEU 96 - QD1 LEU 362 far 5 90 5 - 3.2-9.6 HB3 LEU 96 - QD1 LEU 62 far 2 90 3 - 3.8-9.4 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.1-9.5 QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.4-8.8 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 6.5-9.2 QD1 ILE 100 - QD1 LEU 362 far 0 73 0 - 6.6-9.5 QD2 LEU 86 - QD1 LEU 362 far 0 93 0 - 6.8-12.0 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 7.2-11.6 QD1 LEU 118 - QD1 LEU 362 far 0 63 0 - 7.4-10.8 QD2 LEU 118 - QD1 LEU 362 far 0 97 0 - 7.8-10.3 QG2 ILE 100 - QD1 LEU 362 far 0 100 0 - 8.7-12.4 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 8.7-11.0 Violated in 3 structures by 0.06 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 6 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.0-3.2 3.1=100 HB3 LEU 62 - QD1 LEU 362 far 12 78 15 - 3.0-6.3 HG3 GLN 91 - QD1 LEU 362 far 7 95 8 - 3.0-7.2 HG3 GLN 91 - QD1 LEU 62 far 2 95 3 - 2.9-7.9 QG2 THR 56 - QD1 LEU 362 far 0 98 0 - 4.4-9.5 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.0-7.8 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 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 36 100 38 95 2.9-5.3 2.1/2269=31, 2279=21, 2278/2.1=18, ~2269=16...(31) QB ALA 115 - QD1 LEU 62 far 17 97 18 - 2.7-5.9 HB3 LEU 93 - QD1 LEU 362 far 7 71 10 - 2.5-10.9 HB3 LEU 93 - QD1 LEU 62 far 4 71 5 - 3.5-10.6 QB ALA 115 - QD1 LEU 362 far 0 97 0 - 5.0-7.5 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 15 assignments used, quality = 0.97: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 1.9-2.5 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 39 96 43 96 1.4-5.9 3.1/2269=25, 151=25, 3.0/2279=19, 780/2.1=17...(29) HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 6.0-10.3 HB2 LEU 86 - QD1 LEU 362 far 0 100 0 - 6.4-13.5 HB3 GLU 53 - QD1 LEU 362 far 0 68 0 - 7.1-14.4 QB LEU 84 - QD1 LEU 362 far 0 98 0 - 7.5-11.7 HB2 LEU 86 - QD1 LEU 62 far 0 100 0 - 7.6-12.6 HG3 PRO 109 - QD1 LEU 362 far 0 90 0 - 7.6-12.0 QB ARG 48 - QD1 LEU 62 far 0 87 0 - 7.6-11.6 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 8.1-13.1 QB ARG 48 - QD1 LEU 362 far 0 87 0 - 8.2-11.3 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 8.2-11.1 HG2 ARG 70 - QD1 LEU 62 far 0 83 0 - 8.5-14.1 HG2 ARG 70 - QD1 LEU 362 far 0 83 0 - 8.8-14.8 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 4.33 A increased from 3.65 A): 3 out of 11 assignments used, quality = 1.00: QB ALA 61 + QD1 LEU 62 OK 96 100 98 98 2.1-4.4 882/4.4=60, 1596=47, 1595/2.1=45, 1603/3.9=40...(17) HB3 PRO 112 + QD1 LEU 62 OK 80 95 85 100 1.4-4.9 1.8/3792=72, 3791=70, 3751/2.1=58, ~3747=48...(26) QB ALA 61 + QD1 LEU 362 OK 67 100 73 92 1.1-4.5 1596=32, 1595/2.1=25, 882/889=22, 1595/2260=16...(20) HB3 PRO 112 - QD1 LEU 362 far 9 95 10 - 3.5-6.3 HB3 GLU 113 - QD1 LEU 362 far 6 76 8 - 4.0-10.1 HB3 GLU 113 - QD1 LEU 62 far 4 76 5 - 4.2-7.6 HG LEU 96 - QD1 LEU 62 far 2 81 3 - 4.5-9.1 HG LEU 96 - QD1 LEU 362 far 0 81 0 - 4.7-9.1 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 5.6-9.9 HB3 PRO 109 - QD1 LEU 362 far 0 98 0 - 8.1-11.5 QB ARG 46 - QD1 LEU 362 far 0 60 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 3 out of 22 assignments used, quality = 0.97: HB2 PRO 112 + QD1 LEU 62 OK 87 100 88 100 1.2-4.3 3792=63, 3752/2.1=45, 1.8/3791=43, ~3747=33...(26) QB GLN 59 + QD1 LEU 62 OK 56 97 60 96 1.8-4.8 2.5/2196=32, ~2198=24, 3.2/4308=23, 4137/1619=20...(23) QB GLN 59 + QD1 LEU 362 OK 52 97 55 97 1.2-6.8 ~4214=37, ~2267=28, 881/4.8=27, ~4218=25...(22) HB2 GLU 60 - QD1 LEU 362 poor 14 68 20 - 3.4-8.6 HB3 PRO 58 - QD1 LEU 362 far 2 71 3 - 3.3-7.4 HB3 PRO 58 - QD1 LEU 62 far 2 71 3 - 3.7-6.5 HB2 GLU 60 - QD1 LEU 62 far 2 68 3 - 3.7-7.7 HB2 PRO 112 - QD1 LEU 362 far 0 100 0 - 4.0-5.9 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.0-8.6 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 6.2-10.4 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.4-10.0 QB GLU 85 - QD1 LEU 362 far 0 76 0 - 6.5-11.0 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 7.0-11.7 QB GLU 67 - QD1 LEU 362 far 0 78 0 - 7.0-12.4 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 7.6-10.8 QB GLU 114 - QD1 LEU 362 far 0 93 0 - 7.6-10.3 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 7.7-13.2 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.8-13.2 HG2 PRO 109 - QD1 LEU 362 far 0 99 0 - 8.2-12.3 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.6-14.7 HB2 LEU 118 - QD1 LEU 362 far 0 81 0 - 8.9-13.1 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 2 out of 10 assignments used, quality = 0.66: HG2 GLU 113 + QD1 LEU 62 OK 48 85 58 98 2.7-6.2 1.8/3835=39, 3.9/3837=38, 1266/2307=37, 3838/4301=31...(16) HG2 GLN 59 + QD1 LEU 362 OK 34 87 40 97 1.7-8.7 2267/2.1=62, 3.5/857=28, 835/4308=27, 1.8/2207=26...(13) HG2 GLU 113 - QD1 LEU 362 poor 19 85 25 92 2.7-8.5 ~3834=45, 1.8/3835=26, 3833/2.1=25, 7.0/4265=23...(12) QB GLU 90 - QD1 LEU 362 far 17 95 18 - 2.9-10.8 HG2 GLN 59 - QD1 LEU 62 far 13 87 15 - 3.8-6.4 HG3 GLN 64 - QD1 LEU 362 far 5 100 5 - 3.7-11.1 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 4.8-9.8 HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 5.4-9.6 HB3 CYS 69 - QD1 LEU 362 far 0 73 0 - 7.3-12.1 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 7.9-11.7 Violated in 1 structures by 0.06 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.50 A increased from 5.09 A): 2 out of 5 assignments used, quality = 0.79: HB2 PHE 92 + QD1 LEU 62 OK 72 85 85 100 1.0-6.3 ~2308=54, ~4212=52, ~147=51, ~3237=49...(20) HB2 PHE 92 + QD1 LEU 362 OK 25 85 30 98 1.5-7.3 ~4215=80, 2.4/2301=24, 4.4/2302=23, ~147=22...(16) HD2 ARG 66 - QD1 LEU 362 far 12 99 13 - 5.0-11.3 HD2 ARG 66 - QD1 LEU 62 far 10 99 10 - 5.2-9.9 HB2 CYS 49 - QD1 LEU 362 far 0 100 0 - 8.9-14.8 Violated in 7 structures by 0.12 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 4 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 41 100 43 97 2.1-5.0 2269/2.1=33, 2.1/2279=22, ~2269=18, ~2260=18...(33) HB3 ARG 44 - HG LEU 362 far 0 100 0 - 8.2-19.1 HB3 ARG 44 - HG LEU 62 far 0 100 0 - 9.0-15.6 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 79 100 80 99 2.9-5.3 2260/2.1=39, 2272=26, 2.1/2278=26, ~2269=26...(33) Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.88: QD1 LEU 65 + HG LEU 62 OK 82 97 85 100 2.1-5.3 2261/2.1=68, 887/884=66, 2368/4.3=41, ~2374=41...(15) QD1 LEU 65 + HG LEU 362 OK 32 97 40 83 1.3-5.7 2261/2.1=27, 4289/145=27, ~2374=18, 2261/2278=16...(13) QD2 LEU 89 - HG LEU 62 poor 16 65 25 - 3.1-7.2 QD2 LEU 89 - HG LEU 362 far 0 65 0 - 5.2-11.3 QD1 LEU 87 - HG LEU 362 far 0 71 0 - 6.8-11.1 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 7.0-11.1 QD1 LEU 84 - HG LEU 62 far 0 71 0 - 9.8-13.7 Violated in 1 structures by 0.01 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 2.3-3.0 3.0=100 HB2 LEU 62 + HG LEU 362 OK 26 99 28 95 2.4-8.0 151/2.1=22, 3.1/2279=21, 780/2.1=20, 3.1/2278=17...(32) HG LEU 89 - HG LEU 62 far 0 60 0 - 4.2-10.5 HG LEU 89 - HG LEU 362 far 0 60 0 - 6.5-13.9 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 7.7-11.8 QB ARG 48 - HG LEU 62 far 0 78 0 - 7.8-13.5 QB ARG 48 - HG LEU 362 far 0 78 0 - 8.0-14.7 QB LEU 84 - HG LEU 362 far 0 100 0 - 8.3-13.1 HB2 LEU 86 - HG LEU 62 far 0 100 0 - 8.6-14.5 HB2 LEU 86 - HG LEU 362 far 0 100 0 - 8.8-16.4 HG2 ARG 70 - HG LEU 62 far 0 90 0 - 9.0-16.2 QB LEU 84 - HG LEU 62 far 0 100 0 - 9.4-12.7 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 9 assignments used, quality = 0.90: HB3 PRO 112 + HG LEU 62 OK 72 78 93 100 1.8-5.2 ~3792=59, 3791/2.1=54, 3751/2.1=51, ~3747=51...(28) QB ALA 61 + HG LEU 62 OK 44 99 45 99 2.9-6.0 882/884=81, 4209/2.1=53, 1596/2.1=44, 1603/4.3=39...(15) QB ALA 61 + HG LEU 362 OK 33 99 38 88 1.5-6.4 1596/2.1=30, 4145/145=27, 4209/2.1=26, 4146/180=18...(14) QB ARG 66 - HG LEU 62 far 2 71 3 - 4.3-8.6 HG LEU 96 - HG LEU 62 far 0 96 0 - 5.4-13.0 HB3 PRO 112 - HG LEU 362 far 0 78 0 - 5.6-9.1 QB ARG 66 - HG LEU 362 far 0 71 0 - 5.8-10.8 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 6.9-10.3 HG LEU 96 - HG LEU 362 far 0 96 0 - 7.4-13.3 Violated in 1 structures by 0.02 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 0 100 0 - 3.7-8.4 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 4.1-10.0 HB3 LEU 89 - HG LEU 362 far 0 87 0 - 6.7-13.0 HB3 LEU 86 - HG LEU 362 far 0 76 0 - 7.9-16.0 HB3 LEU 86 - HG LEU 62 far 0 76 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.9-3.2 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 34 100 35 98 2.7-5.5 2269/3.1=29, 780/1.8=23, 2278/3.0=19, 2.1/770=18...(34) HB3 ARG 44 - HB3 LEU 362 far 0 100 0 - 8.0-17.6 HB3 ARG 44 - HB3 LEU 62 far 0 100 0 - 9.4-14.1 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 1 out of 11 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 62 - HB3 LEU 362 poor 20 100 20 - 1.2-9.0 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 5.1-9.5 HG LEU 89 - HB3 LEU 362 far 0 85 0 - 6.8-13.7 HB2 LEU 86 - HB3 LEU 362 far 0 93 0 - 7.6-15.5 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 8.5-11.5 QB LEU 84 - HB3 LEU 362 far 0 100 0 - 8.5-11.4 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 8.9-12.6 HG2 ARG 70 - HB3 LEU 362 far 0 99 0 - 9.6-15.9 HB2 LEU 86 - HB3 LEU 62 far 0 93 0 - 9.7-12.7 HG2 ARG 70 - HB3 LEU 62 far 0 99 0 - 9.9-15.7 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 6 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 poor 20 100 20 - 1.2-9.0 HB3 LEU 89 - HB2 LEU 62 far 0 87 0 - 5.8-10.3 HB3 LEU 89 - HB2 LEU 362 far 0 87 0 - 6.2-13.3 HB3 LEU 86 - HB2 LEU 362 far 0 76 0 - 8.1-15.9 HB3 LEU 86 - HB2 LEU 45 far 0 75 0 - 8.9-14.3 Violated in 0 structures by 0.00 A. Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.7 3.0=100 HB3 LEU 62 - HA LEU 362 far 10 100 10 - 1.4-8.4 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 4.7-10.2 HB3 LEU 86 - HA LEU 45 far 0 56 0 - 8.2-14.0 HB3 LEU 86 - HA LEU 362 far 0 76 0 - 8.4-14.6 HB3 LEU 89 - HA LEU 362 far 0 87 0 - 8.5-12.5 HB3 LEU 89 - HA LEU 45 far 0 66 0 - 9.5-13.6 HB3 LEU 86 - HA LEU 62 far 0 76 0 - 9.7-13.2 Violated in 0 structures by 0.00 A. Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 1 out of 12 assignments used, quality = 0.97: QG1 VAL 88 + HG LEU 62 OK 97 100 98 100 1.4-4.5 4207/2.1=84, ~3148=61, 2270/2.1=56, 4197/3.0=53...(14) QG1 VAL 88 - HG LEU 362 poor 19 100 23 83 3.9-7.9 2262/2.1=25, 2270/2.1=24, 4207/2278=20, 2270/2279=17...(13) HB3 LEU 96 - HG LEU 62 far 0 97 0 - 5.1-12.1 QD1 LEU 93 - HG LEU 362 far 0 68 0 - 5.7-13.9 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 5.7-11.0 HB3 LEU 96 - HG LEU 362 far 0 97 0 - 6.0-13.7 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 7.6-11.2 QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.7-10.9 QD2 LEU 86 - HG LEU 62 far 0 85 0 - 8.0-13.3 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 8.1-12.2 QD2 LEU 86 - HG LEU 362 far 0 85 0 - 8.6-13.9 QD1 ILE 100 - HG LEU 362 far 0 60 0 - 8.7-12.1 Violated in 1 structures by 0.04 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 3 out of 11 assignments used, quality = 0.80: HA GLN 59 + QD2 LEU 62 OK 48 96 53 95 1.8-4.8 2198/3.1=46, 2196/2.1=32, 2215/4.4=18, 2195=16...(23) HA GLN 59 + QD2 LEU 362 OK 39 96 45 90 2.2-5.4 3.7/2267=32, 2196/2.1=22, 3.7/4211=15, ~4308=14...(23) HA PHE 92 + QD2 LEU 62 OK 36 71 55 93 1.5-7.1 3.7/2308=30, 3.0/4212=25, 3230/2361=23, 5.6/166=22...(17) HA PHE 92 - QD2 LEU 362 poor 15 71 33 63 1.0-7.8 3.7/2308=12, 3.6/1173=11, 3.0/4212=10, 3230/4281=9...(16) HA GLN 91 - QD2 LEU 362 far 12 100 13 - 2.7-11.3 HA PRO 112 - QD2 LEU 62 far 12 96 13 - 2.6-6.2 HA GLN 91 - QD2 LEU 62 far 10 100 10 - 3.0-10.2 HA PRO 112 - QD2 LEU 362 far 0 96 0 - 4.2-7.9 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 7.3-10.0 HB3 SER 111 - QD2 LEU 362 far 0 68 0 - 8.4-11.3 HA GLN 105 - QD2 LEU 62 far 0 99 0 - 9.8-14.6 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 3 out of 13 assignments used, quality = 0.93: HA GLN 59 + QD1 LEU 62 OK 78 96 85 96 1.1-3.4 2198/3.1=46, 2196=39, 2289/2.1=24, 2.9/4308=23...(20) HA GLN 59 + QD1 LEU 362 OK 46 96 53 92 1.5-5.7 2196=27, ~4218=26, 2.9/4308=25, 2289/2.1=19...(21) HA PRO 112 + QD1 LEU 62 OK 45 96 48 100 1.6-5.7 3746/2.1=47, 2.3/3792=46, 1873/3.1=42, 2.3/3791=38...(24) HA PHE 92 - QD1 LEU 362 poor 19 71 28 - 1.6-6.4 HA PHE 92 - QD1 LEU 62 poor 18 71 30 86 2.3-5.7 3.0/2277=19, 2289/2.1=18, ~4212=16, ~3237=15...(18) HA GLN 91 - QD1 LEU 362 lone 3 100 23 14 2.0-10.1 ~2312=9, 6.7/2301=4, 2291/2.1=1 HA PRO 112 - QD1 LEU 362 far 0 96 0 - 4.3-7.3 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 4.3-9.3 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.5-9.7 HA GLN 105 - QD1 LEU 62 far 0 99 0 - 7.7-13.2 HB3 SER 111 - QD1 LEU 362 far 0 68 0 - 8.7-11.4 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.0-11.9 HA GLN 105 - QD1 LEU 362 far 0 99 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 5.32 A increased from 4.48 A): 4 out of 9 assignments used, quality = 0.99: HA GLN 59 + HG LEU 62 OK 84 96 88 100 2.5-5.5 2198/3.0=87, 2196/2.1=55, 2215/884=50, 2195/2.1=41...(16) HA PRO 112 + HG LEU 62 OK 79 96 83 100 1.7-5.8 3746/2.1=90, 1873/3.0=82, 3745/2.1=80, ~3792=71...(21) HA PHE 92 + HG LEU 62 OK 58 71 83 100 2.4-7.4 3.7/2298=48, 3228/2.1=42, ~4212=39, ~3237=37...(16) HA GLN 59 + HG LEU 362 OK 52 96 55 99 3.5-8.3 ~4218=60, 2196/2.1=38, 2195/2.1=34, ~4308=32...(20) HA PHE 92 - HG LEU 362 poor 19 71 33 83 1.3-9.6 3228/2.1=17, ~3237=16, 3.7/2298=15, ~4212=15...(16) HA GLN 91 - HG LEU 362 poor 10 100 28 37 1.4-13.6 ~2312=21, 3219/2280=11, 6.7/2298=8, 2290/2.1=2 HA GLN 91 - HG LEU 62 far 2 100 3 - 5.3-11.5 HA PRO 112 - HG LEU 362 far 0 96 0 - 6.6-10.4 HB3 SER 111 - HG LEU 62 far 0 68 0 - 7.0-9.8 Violated in 0 structures by 0.00 A. Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 1 out of 9 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.0-3.6 3.6=100 H ALA 63 - HA LEU 362 far 14 92 15 - 2.5-7.8 H GLU 90 - HA LEU 362 far 2 100 3 - 4.5-12.9 H HIS 51 - HA LEU 62 far 2 87 3 - 4.7-9.8 H GLU 90 - HA LEU 62 far 0 100 0 - 5.1-9.6 H GLU 90 - HA LEU 45 far 0 82 0 - 6.9-11.2 H ALA 117 - HA LEU 362 far 0 89 0 - 7.9-14.1 H ALA 117 - HA LEU 62 far 0 89 0 - 8.2-12.6 H HIS 51 - HA LEU 362 far 0 87 0 - 9.3-13.1 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 10 assignments used, quality = 0.89: H LEU 65 + HA LEU 62 OK 81 85 95 100 2.9-4.8 203=78, 2408/2369=53, 2384/2356=52, 202/3.6=48...(16) H ARG 66 + HA LEU 62 OK 41 63 68 98 2.0-5.9 4.2/2356=49, 4.9/2369=44, 4.6/203=42, 4.9/2368=33...(14) H LEU 65 - HA LEU 362 far 2 85 3 - 4.2-10.4 H ARG 66 - HA LEU 362 far 0 63 0 - 5.4-9.7 HE ARG 44 - HA LEU 45 far 0 71 0 - 6.3-9.0 H LEU 65 - HA LEU 345 far 0 64 0 - 8.4-19.7 H ARG 66 - HA LEU 345 far 0 45 0 - 8.6-18.2 HE ARG 44 - HA LEU 62 far 0 92 0 - 8.7-14.0 H LEU 65 - HA LEU 45 far 0 64 0 - 9.3-12.8 H ARG 66 - HA LEU 45 far 0 45 0 - 10.0-12.9 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 3 out of 10 assignments used, quality = 0.94: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.5-2.9 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.7-2.9 3.0=100 H GLN 64 + HA LEU 62 OK 27 97 30 92 3.0-5.9 180/3.6=49, 201/203=33, 1697/5.0=29, 2389/2356=15...(15) H LEU 62 - HA LEU 362 far 4 85 5 - 1.7-8.5 H GLN 64 - HA LEU 362 far 2 97 3 - 3.8-10.1 H LEU 93 - HA LEU 62 far 0 100 0 - 4.9-8.7 H LEU 93 - HA LEU 362 far 0 100 0 - 6.3-11.8 H LEU 93 - HA LEU 45 far 0 82 0 - 7.2-13.4 H GLN 64 - HA LEU 345 far 0 78 0 - 8.6-17.9 HE1 HIS 51 - HA LEU 62 far 0 85 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 1 out of 10 assignments used, quality = 0.30: H ALA 116 + HB2 LEU 62 OK 30 97 33 96 4.5-8.8 978/3.1=61, ~1619=49, ~4301=48, ~3885=43...(7) H GLN 59 - HB2 LEU 362 far 9 68 13 - 3.1-9.2 H LEU 89 - HB2 LEU 62 far 7 99 8 - 4.7-8.7 H LEU 89 - HB2 LEU 362 far 2 99 3 - 4.6-10.8 H GLN 59 - HB2 LEU 62 far 2 68 3 - 5.4-7.4 H ALA 116 - HB2 LEU 362 far 0 97 0 - 6.9-11.3 H LEU 68 - HB2 LEU 62 far 0 100 0 - 8.1-11.2 H LEU 68 - HB2 LEU 362 far 0 100 0 - 8.1-15.3 H LEU 68 - HB2 LEU 345 far 0 100 0 - 9.5-21.3 H LEU 68 - HB2 LEU 45 far 0 100 0 - 9.6-12.1 Violated in 19 structures by 2.24 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.54 A increased from 4.27 A): 2 out of 10 assignments used, quality = 0.85: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 2.1-4.6 4.6=94, 176/4.0=61, 899/1.8=56, 2311/3.1=47...(11) H ALA 63 + HB3 LEU 362 OK 24 81 38 80 2.2-9.7 901=32, 899/1.8=23, 2311/3.1=18, 905/3.1=14...(11) H GLU 90 - HB3 LEU 362 far 7 100 8 - 2.4-13.3 H GLY 94 - HB3 LEU 362 far 3 68 5 - 3.4-12.7 H GLU 90 - HB3 LEU 62 far 0 100 0 - 5.1-8.4 H GLY 94 - HB3 LEU 62 far 0 68 0 - 5.6-10.6 H ALA 117 - HB3 LEU 62 far 0 97 0 - 6.3-11.9 H HIS 51 - HB3 LEU 62 far 0 73 0 - 6.4-12.4 H HIS 51 - HB3 LEU 362 far 0 73 0 - 8.3-13.5 H ALA 117 - HB3 LEU 362 far 0 97 0 - 8.8-13.0 Violated in 2 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 1 out of 8 assignments used, quality = 0.28: H LEU 89 + HB3 LEU 62 OK 28 99 33 86 4.1-7.0 2314/3.1=65, 4.1/4197=39, ~3177=31, ~1874=3 H LEU 89 - HB3 LEU 362 far 2 99 3 - 4.6-10.4 H GLN 59 - HB3 LEU 362 far 2 68 3 - 4.4-10.9 H ALA 116 - HB3 LEU 62 far 0 97 0 - 5.2-9.5 H GLN 59 - HB3 LEU 62 far 0 68 0 - 6.5-8.5 H LEU 68 - HB3 LEU 62 far 0 100 0 - 7.0-10.0 H LEU 68 - HB3 LEU 362 far 0 100 0 - 7.1-14.4 H ALA 116 - HB3 LEU 362 far 0 97 0 - 7.4-11.3 Violated in 15 structures by 0.82 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 6 assignments used, quality = 0.95: QD PHE 92 + HG LEU 62 OK 93 97 95 100 0.9-5.6 ~166=72, 147/2.1=66, 150/2288=57, 1852/4.3=56...(22) QD PHE 92 + HG LEU 362 OK 29 97 30 98 3.0-7.1 ~4216=73, 147/2.1=28, ~2302=22, 2301/2.1=21...(20) HE22 GLN 59 - HG LEU 362 far 9 93 10 - 4.7-11.1 HE22 GLN 59 - HG LEU 62 far 7 93 8 - 5.0-9.7 H LEU 96 - HG LEU 362 far 5 99 5 - 4.8-12.3 H LEU 96 - HG LEU 62 far 0 99 0 - 5.9-10.5 Violated in 1 structures by 0.01 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.50 A increased from 4.90 A): 2 out of 10 assignments used, quality = 0.87: H ALA 63 + HG LEU 62 OK 81 81 100 100 3.2-5.7 176/884=85, 6.0=79, 2311/2.1=70, 2296/3.0=66...(16) H ALA 63 + HG LEU 362 OK 31 81 43 92 0.9-9.3 901/3.0=31, 5.1/2279=28, 2311/2.1=26, 899/3.0=23...(13) H GLY 94 - HG LEU 362 poor 17 68 25 - 2.0-13.2 H GLU 90 - HG LEU 362 far 12 100 13 - 3.6-13.1 H GLU 90 - HG LEU 62 far 12 100 13 - 3.7-10.3 H GLY 94 - HG LEU 62 far 3 68 5 - 4.5-11.2 H ALA 117 - HG LEU 62 far 0 97 0 - 5.9-9.9 H HIS 51 - HG LEU 362 far 0 73 0 - 6.3-12.5 H HIS 51 - HG LEU 62 far 0 73 0 - 8.1-12.8 H ALA 117 - HG LEU 362 far 0 97 0 - 8.4-12.3 Violated in 0 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.25 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.87: H LEU 62 + HG LEU 62 OK 83 85 98 100 1.8-4.3 884=85, 1877/3.0=67, 883/3.0=59, 2313/2.1=55...(19) H LEU 62 + HG LEU 362 OK 27 85 35 91 2.6-6.9 2313/2.1=28, 889/2.1=23, 4.4/2279=20, 4.4/2278=16...(25) H GLN 64 - HG LEU 362 far 15 97 15 - 3.6-11.2 H LEU 93 - HG LEU 62 far 12 100 13 - 2.5-10.2 H LEU 93 - HG LEU 362 far 10 100 10 - 3.5-12.1 H GLN 64 - HG LEU 62 far 0 97 0 - 5.6-8.4 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 10 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 1.4-3.7 2308/2.1=62, ~166=55, 1852/3.9=44, 150/2270=39...(26) QD PHE 92 + QD1 LEU 362 OK 66 100 68 98 1.5-4.6 ~4216=56, 152/4265=30, 147/2.1=25, 2.2/2302=22...(23) HZ PHE 92 + QD1 LEU 62 OK 45 73 65 94 2.9-5.7 ~166=55, 176/4301=42, 117/3885=36, 2.2/2302=34...(7) HE22 GLN 59 + QD1 LEU 362 OK 25 100 28 92 3.2-7.5 857=44, 856/1619=34, 1.7/852=30, 3.5/2207=20...(11) HE22 GLN 59 + QD1 LEU 62 OK 20 100 23 89 3.1-6.1 857=36, 1.7/852=29, 856/1619=26, 5.5/2196=23...(11) H LEU 96 - QD1 LEU 362 far 6 85 8 - 2.2-8.4 HZ PHE 92 - QD1 LEU 362 far 4 73 5 - 4.1-7.3 H LEU 96 - QD1 LEU 62 far 2 85 3 - 4.5-8.5 H PHE 50 - QD1 LEU 362 far 0 81 0 - 5.8-11.5 H PHE 50 - QD1 LEU 62 far 0 81 0 - 8.1-10.8 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 2 out of 6 assignments used, quality = 0.92: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 1.5-3.9 166/2.1=78, 1657/1619=67, ~2308=48, ~147=46...(28) QE PHE 92 + QD1 LEU 362 OK 54 83 68 97 2.9-5.8 ~4215=73, 166/2269=28, 2.2/2301=22, 2309/2.1=22...(21) QD PHE 50 - QD1 LEU 362 poor 12 100 30 39 1.9-8.3 277/1596=22, 2309/2269=6, 2309/2.1=6, 80/2304=5...(6) QD PHE 50 - QD1 LEU 62 far 10 100 10 - 4.2-7.4 HD2 HIS 51 - QD1 LEU 362 far 0 99 0 - 5.9-12.9 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 5.15 A increased from 4.58 A): 3 out of 8 assignments used, quality = 0.83: H ALA 63 + QD1 LEU 62 OK 65 65 100 100 2.5-5.0 5.1=100 H ALA 63 + QD1 LEU 362 OK 31 65 48 98 1.6-7.3 202/2306=40, 5.1/2269=28, 3.6/146=27, 2311/2.1=25...(19) H ALA 117 + QD1 LEU 62 OK 27 100 28 100 4.5-7.2 1299=99, 1294/1619=86, 3.6/3885=64, 533/978=58...(8) H GLU 90 - QD1 LEU 362 far 15 99 15 - 1.7-10.3 H GLU 90 - QD1 LEU 62 far 15 99 15 - 3.8-9.2 H GLY 94 - QD1 LEU 62 poor 9 83 25 43 3.5-8.4 437/2277=25, 7.8/2301=11, 4.5/2304=6, 130/2302=5 H GLY 94 - QD1 LEU 362 poor 5 83 28 22 1.8-9.2 437/2277=9, 7.8/2301=7, 4.5/2304=4, 130/2302=3 H ALA 117 - QD1 LEU 362 far 0 100 0 - 5.9-9.0 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 2 out of 7 assignments used, quality = 0.97: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.3-3.7 4.4=90, 884/2.1=88, 1877/3.1=65, 883/3.1=63...(23) H LEU 62 + QD1 LEU 362 OK 53 95 58 97 1.2-5.5 889=31, 2313/2.1=27, 884/2279=24, 4.4/2269=24...(27) H GLN 64 - QD1 LEU 362 poor 19 100 28 68 3.5-9.1 181/2306=40, 180/905=14, 6.8/146=8, 7.4/2269=7...(11) H LEU 93 - QD1 LEU 62 poor 18 100 25 74 1.4-7.7 1173/2.1=34, 444/2277=27, 440/2301=18, 6.4/2302=13...(9) H LEU 93 - QD1 LEU 362 poor 14 100 28 51 1.7-8.7 1173/2.1=21, 440/2301=12, 1173/2260=12, 444/2277=9...(7) H GLN 64 - QD1 LEU 62 far 0 100 0 - 4.8-7.0 HE1 HIS 51 - QD1 LEU 362 far 0 71 0 - 9.1-15.6 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 3 out of 10 assignments used, quality = 0.78: H ALA 116 + QD1 LEU 62 OK 46 97 48 100 2.8-5.6 2.9/1619=68, 3.0/3885=50, 565/1288=49, 533/1299=45...(11) H GLN 59 + QD1 LEU 62 OK 37 68 58 95 2.4-5.3 2.9/2196=39, ~2198=30, 840/1619=23, 3.2/2275=19...(19) H GLN 59 + QD1 LEU 362 OK 34 68 53 95 3.1-7.2 ~4214=45, 2.9/2196=26, 161/4.8=25, 3.2/2275=18...(20) H LEU 89 - QD1 LEU 362 far 7 99 8 - 3.1-8.4 H LEU 89 - QD1 LEU 62 far 5 99 5 - 3.1-7.5 H ALA 116 - QD1 LEU 362 far 0 97 0 - 5.3-7.4 H LEU 68 - QD1 LEU 62 far 0 100 0 - 7.5-10.6 H GLN 101 - QD1 LEU 362 far 0 85 0 - 7.9-12.6 H LEU 68 - QD1 LEU 362 far 0 100 0 - 8.1-12.3 H GLN 101 - QD1 LEU 62 far 0 85 0 - 8.2-12.0 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 18 85 35 62 4.1-8.7 2315/2.1=20, 2315/2269=20, 203/146=19, 202/905=15...(6) H ARG 66 - QD1 LEU 362 far 8 63 13 - 5.3-8.6 H LEU 65 - QD1 LEU 62 far 6 85 8 - 5.4-7.2 H ARG 66 - QD1 LEU 62 far 2 63 3 - 4.7-7.5 HE ARG 44 - QD1 LEU 62 far 0 92 0 - 9.3-14.1 Violated in 11 structures by 0.33 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.15 A increased from 4.85 A): 1 out of 6 assignments used, quality = 0.76: H GLU 113 + QD1 LEU 62 OK 76 87 88 100 2.9-5.8 2316/2.1=84, 1274=71, 3.7/3792=66, 3.7/3791=64...(16) H GLU 113 - QD1 LEU 362 far 15 87 18 - 5.1-7.9 H VAL 88 - QD1 LEU 362 far 7 95 8 - 4.4-9.1 H VAL 88 - QD1 LEU 62 far 2 95 3 - 4.8-8.7 H GLY 110 - QD1 LEU 62 far 0 63 0 - 7.1-11.2 H GLY 110 - QD1 LEU 362 far 0 63 0 - 8.8-12.8 Violated in 5 structures by 0.18 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 2 out of 10 assignments used, quality = 0.94: QD PHE 92 + QD2 LEU 62 OK 90 100 90 100 1.6-5.7 2.2/166=66, 147=60, 150/4207=46, 2.4/4212=32...(26) QD PHE 92 + QD2 LEU 362 OK 36 100 40 91 1.8-6.0 147=26, 152/4264=21, 144/4266=17, 2301/2.1=14...(21) HE22 GLN 59 - QD2 LEU 362 far 7 100 8 - 2.9-7.9 HZ PHE 92 - QD2 LEU 62 far 7 73 10 - 3.9-7.5 H LEU 96 - QD2 LEU 62 far 0 85 0 - 4.2-9.5 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 4.2-8.2 H LEU 96 - QD2 LEU 362 far 0 85 0 - 4.6-10.5 HZ PHE 92 - QD2 LEU 362 far 0 73 0 - 5.1-7.8 H PHE 50 - QD2 LEU 362 far 0 81 0 - 5.5-11.2 H PHE 50 - QD2 LEU 62 far 0 81 0 - 5.7-10.5 Violated in 3 structures by 0.05 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 5.05 A increased from 4.26 A): 4 out of 6 assignments used, quality = 0.99: QE PHE 92 + QD2 LEU 62 OK 86 93 93 100 2.3-5.6 166=93, 2.2/2308=69, 2302/2.1=43, 4.4/4212=40...(24) QE PHE 92 + QD2 LEU 362 OK 69 93 75 98 3.1-5.9 ~4306=71, 2302/2.1=29, 2.2/147=28, ~2301=16...(22) QD PHE 50 + QD2 LEU 62 OK 57 97 60 98 2.4-7.1 284/2361=55, 281/2374=51, 277/6.0=46, 283/2375=43...(13) QD PHE 50 + QD2 LEU 362 OK 20 97 30 69 2.3-7.6 284/4281=23, 277/1595=22, 281/2374=22, 283/2375=16...(8) HD2 HIS 51 - QD2 LEU 362 far 0 100 0 - 6.0-11.8 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 6.1-12.5 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 2 out of 6 assignments used, quality = 0.53: QE PHE 47 + QD2 LEU 62 OK 40 100 40 99 4.2-8.4 316/3148=62, 2397/2361=56, 315/2367=44, 2405/2374=42...(10) QE PHE 47 + QD2 LEU 362 OK 22 100 28 82 4.1-9.1 2397/4281=24, 2405/2374=18, 3154/3141=18, 315/2367=16...(14) H GLU 67 - QD2 LEU 62 far 0 78 0 - 5.7-8.6 H GLU 67 - QD2 LEU 362 far 0 78 0 - 6.1-10.0 HZ2 TRP 72 - QD2 LEU 62 far 0 100 0 - 8.2-13.2 HZ2 TRP 72 - QD2 LEU 362 far 0 100 0 - 9.3-13.9 Violated in 18 structures by 1.26 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 2 out of 10 assignments used, quality = 0.83: H ALA 63 + QD2 LEU 62 OK 77 81 95 100 1.4-4.8 5.1=62, 3.6/779=60, 176/4.4=53, 2296/3.1=45...(25) H ALA 63 + QD2 LEU 362 OK 29 81 38 95 1.8-6.0 901/3.1=24, 904=22, 176/888=20, 5.1/2260=20...(22) H GLU 90 - QD2 LEU 62 poor 20 100 20 - 2.7-9.4 H GLY 94 - QD2 LEU 362 poor 17 68 25 - 1.1-10.7 H GLY 94 - QD2 LEU 62 poor 15 68 23 - 4.0-10.4 H GLU 90 - QD2 LEU 362 far 10 100 10 - 3.1-10.7 H HIS 51 - QD2 LEU 62 far 0 73 0 - 4.8-10.0 H HIS 51 - QD2 LEU 362 far 0 73 0 - 5.5-9.9 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.8-9.0 H ALA 117 - QD2 LEU 362 far 0 97 0 - 7.6-9.5 Violated in 1 structures by 0.02 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 2 out of 6 assignments used, quality = 0.54: H GLN 91 + QD2 LEU 62 OK 37 99 38 100 1.6-8.9 1159/4207=55, 1153/2374=42, 413/2317=39, 5.2/4208=39...(17) H GLN 91 + QD2 LEU 362 OK 27 99 33 84 2.1-9.9 5.2/4208=25, 1153/2374=18, 413/1172=17, 1159/2262=16...(15) H ALA 115 - QD2 LEU 62 far 0 81 0 - 5.9-8.1 H ALA 115 - QD2 LEU 362 far 0 81 0 - 7.2-9.4 H VAL 119 - QD2 LEU 62 far 0 76 0 - 8.2-11.1 H VAL 119 - QD2 LEU 362 far 0 76 0 - 9.2-11.6 Violated in 17 structures by 1.60 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 2 out of 8 assignments used, quality = 0.90: H LEU 62 + QD2 LEU 62 OK 83 85 98 100 1.0-4.0 884/2.1=70, 4.4=64, 3.0/779=55, 1877/3.1=52...(28) H LEU 62 + QD2 LEU 362 OK 42 85 53 94 2.1-5.3 888=28, 4.4/2260=19, 889/2.1=19, 3.6/4209=15...(31) H LEU 93 - QD2 LEU 62 poor 20 100 20 - 1.9-9.6 H LEU 93 - QD2 LEU 362 far 12 100 13 - 2.1-10.2 H GLN 64 - QD2 LEU 362 far 10 97 10 - 3.3-7.4 H GLN 64 - QD2 LEU 62 far 5 97 5 - 3.1-6.1 HE1 HIS 51 - QD2 LEU 62 far 0 85 0 - 8.2-14.9 HE1 HIS 51 - QD2 LEU 362 far 0 85 0 - 9.4-14.7 Violated in 1 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 1 out of 10 assignments used, quality = 0.25: H LEU 89 + QD2 LEU 62 OK 25 99 25 100 3.0-7.4 4.1/4207=64, 1133=60, 2297/3.1=58, 3.0/3177=57...(11) H GLN 59 - QD2 LEU 62 poor 17 68 25 - 3.4-6.6 H GLN 59 - QD2 LEU 362 far 10 68 15 - 3.8-7.4 H LEU 89 - QD2 LEU 362 far 2 99 3 - 3.9-8.3 H ALA 116 - QD2 LEU 62 far 0 97 0 - 5.1-7.4 H ALA 116 - QD2 LEU 362 far 0 97 0 - 6.2-8.5 H LEU 68 - QD2 LEU 62 far 0 100 0 - 6.7-9.4 H LEU 68 - QD2 LEU 362 far 0 100 0 - 7.8-10.8 H GLN 101 - QD2 LEU 62 far 0 85 0 - 9.3-13.8 H GLN 101 - QD2 LEU 362 far 0 85 0 - 9.9-14.0 Violated in 20 structures by 2.01 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 5.46 A increased from 4.60 A): 2 out of 3 assignments used, quality = 0.91: H LEU 65 + QD2 LEU 62 OK 87 95 93 100 3.4-5.8 203/3.9=70, 938=69, 2400/2361=58, 202/5.1=56...(15) H LEU 65 + QD2 LEU 362 OK 32 95 35 97 4.1-7.8 2306/2.1=79, 2400/4281=25, 938=24, 2408/2374=22...(12) HE ARG 44 - QD2 LEU 62 far 0 98 0 - 9.7-12.9 Violated in 2 structures by 0.08 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 6 assignments used, quality = 0.24: H GLU 113 + QD2 LEU 62 OK 24 96 25 100 4.4-6.6 1275=87, 2307/2.1=65, 3.5/3746=65, 3.7/3751=56...(15) H VAL 88 - QD2 LEU 62 poor 17 85 20 - 4.4-8.7 H GLU 113 - QD2 LEU 362 far 10 96 10 - 4.1-7.5 H VAL 88 - QD2 LEU 362 far 2 85 3 - 4.8-9.2 H GLY 110 - QD2 LEU 62 far 0 78 0 - 7.9-11.9 H GLY 110 - QD2 LEU 362 far 0 78 0 - 8.3-13.4 Violated in 19 structures by 1.10 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 5.50 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.89: H PHE 92 + QD2 LEU 62 OK 83 98 85 100 1.1-8.0 428/3.9=75, 1172=68, 1169/4207=65, 2401/2361=55...(24) H PHE 92 + QD2 LEU 362 OK 36 98 38 99 1.3-8.6 1166/4266=44, 1172=30, 413/2312=29, 5.4/4208=26...(19) Violated in 8 structures by 0.16 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 7 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.7-2.9 3.0=100 H GLU 90 - HA ALA 363 far 0 93 0 - 4.1-9.6 H ALA 63 - HA ALA 363 far 0 100 0 - 4.7-8.6 H ALA 117 - HA ALA 63 far 0 65 0 - 7.0-14.7 H HIS 51 - HA ALA 363 far 0 99 0 - 7.2-13.3 H HIS 51 - HA ALA 63 far 0 99 0 - 7.9-12.7 H GLU 90 - HA ALA 63 far 0 93 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 5.03 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.94: H ARG 66 + HA ALA 63 OK 94 98 98 98 3.6-5.3 208/3.6=59, 213=40, 942/2418=33, 213/5.4=32...(14) H ARG 66 - HA ALA 363 far 7 98 8 - 4.7-7.2 Violated in 1 structures by 0.01 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 7 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 2.4-3.6 3.6=100 H LEU 62 - HA ALA 363 far 0 95 0 - 4.5-7.8 H LEU 62 - HA ALA 63 far 0 95 0 - 4.7-5.6 H GLN 64 - HA ALA 363 far 0 78 0 - 5.2-8.8 H LEU 93 - HA ALA 363 far 0 65 0 - 5.8-11.1 H LEU 93 - HA ALA 63 far 0 65 0 - 7.6-12.9 H LEU 45 - HA ALA 363 far 0 100 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 9 assignments used, quality = 0.79: HG2 GLN 64 + QB ALA 63 OK 79 85 95 98 2.2-4.7 2326=66, 2339/1697=51, 3.5/917=40, 895/2.9=33...(10) HB3 ASP 120 - QB ALA 117 far 4 36 10 - 3.9-5.7 HG2 GLN 64 - QB ALA 363 far 2 85 3 - 3.5-10.0 HA ARG 44 - QB ALA 363 far 0 96 0 - 6.3-10.4 HB3 ASP 120 - QB ALA 63 far 0 68 0 - 6.4-13.9 HB3 ASP 120 - QB ALA 417 far 0 36 0 - 6.7-14.9 HG2 GLN 64 - QB ALA 417 far 0 48 0 - 7.2-16.0 HG2 GLN 64 - QB ALA 117 far 0 48 0 - 7.8-16.2 HB3 ASP 120 - QB ALA 363 far 0 68 0 - 9.7-13.2 Violated in 3 structures by 0.04 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 23 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.1-2.5 2.5=100 HA ARG 44 - QB GLU 367 poor 16 64 25 - 2.0-12.8 HG2 GLN 71 - QB GLU 67 poor 13 53 25 - 1.6-6.3 HG2 GLN 64 - HB2 GLU 60 far 1 56 3 - 3.1-9.2 HA ARG 44 - QB GLN 71 far 0 87 0 - 4.5-8.5 QB PRO 40 - QB GLN 371 far 0 83 0 - 5.0-13.5 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 5.1-8.7 QB PRO 40 - QB GLU 367 far 0 61 0 - 5.4-12.6 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.6-8.0 HB3 ASP 120 - HB2 GLU 360 far 0 55 0 - 5.7-10.8 HB3 ASP 120 - HB2 GLU 60 far 0 55 0 - 6.5-13.2 HG2 GLN 64 - HB2 GLU 360 far 0 56 0 - 6.5-13.9 HA ARG 44 - QB GLU 67 far 0 64 0 - 6.7-10.0 HA ARG 44 - HB3 GLN 364 far 0 98 0 - 6.8-17.1 HG2 GLN 64 - HB3 GLN 364 far 0 100 0 - 7.6-15.8 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 7.9-12.3 HG2 GLN 71 - QB GLU 367 far 0 53 0 - 8.0-13.4 HA ARG 44 - HB3 GLN 64 far 0 98 0 - 8.2-12.2 HA ARG 44 - QB GLN 371 far 0 87 0 - 9.1-16.0 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.1-12.7 HG2 GLN 64 - QB GLU 367 far 0 68 0 - 9.7-14.4 HG2 GLN 64 - QB GLN 71 far 0 90 0 - 9.7-14.4 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 HB2 LEU 68 - HB2 GLN 64 far 2 87 3 - 2.9-8.5 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 3.9-7.8 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 4.1-10.0 QB GLU 85 - HB2 GLN 364 far 0 78 0 - 4.4-15.9 QG GLU 90 - HB2 GLN 364 far 0 100 0 - 6.2-15.9 HB2 GLU 60 - HB2 GLN 364 far 0 85 0 - 7.1-15.4 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 7.6-12.1 QB GLU 67 - HB2 GLN 364 far 0 76 0 - 7.9-14.9 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.0-13.3 HB3 GLN 64 - HB2 GLN 364 far 0 100 0 - 8.0-16.4 HB2 LEU 68 - HB2 GLN 364 far 0 87 0 - 8.2-16.4 HB2 LEU 118 - HB2 GLN 364 far 0 73 0 - 9.6-23.0 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 11 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HG2 GLU 113 - HB2 GLN 364 far 14 96 15 - 2.1-15.7 QB GLU 90 - HB2 GLN 364 far 0 99 0 - 6.7-14.9 HG3 GLN 59 - HB2 GLN 364 far 0 63 0 - 6.9-13.2 HG3 GLN 71 - HB2 GLN 64 far 0 63 0 - 7.1-13.5 HG2 GLN 59 - HB2 GLN 364 far 0 71 0 - 7.2-12.7 HG2 GLU 113 - HB2 GLN 64 far 0 96 0 - 7.5-15.5 HG3 GLN 64 - HB2 GLN 364 far 0 100 0 - 7.8-16.6 QB GLU 90 - HB2 GLN 64 far 0 99 0 - 9.0-14.2 HG3 GLN 59 - HB2 GLN 64 far 0 63 0 - 9.5-13.7 HG2 GLN 59 - HB2 GLN 64 far 0 71 0 - 9.9-14.1 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 4 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 - 7.5-15.5 HA ARG 44 - HG3 GLN 364 far 0 100 0 - 7.6-17.6 HA ARG 44 - HG3 GLN 64 far 0 100 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.87: QB ALA 63 + HG2 GLN 64 OK 87 92 95 99 2.2-4.7 2321=78, 911/907=63, 900/895=49, 917/912=42...(10) QB ALA 63 - HG2 GLN 364 far 2 92 3 - 3.5-10.0 QG ARG 66 - HG2 GLN 64 far 0 65 0 - 4.4-8.3 QG ARG 66 - HG2 GLN 364 far 0 65 0 - 7.4-11.3 HB2 LEU 96 - HG2 GLN 64 far 0 83 0 - 10.0-15.8 Violated in 1 structures by 0.03 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 64 far 0 89 0 - 7.8-11.4 QD2 LEU 87 + HG2 GLN 364 far 0 89 0 - 8.1-12.0 Violated in 20 structures by 4.26 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 - 7.6-11.5 QD2 LEU 87 + HB2 GLN 64 far 0 89 0 - 7.7-10.5 Violated in 20 structures by 3.71 A. Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.84 A increased from 4.55 A): 1 out of 6 assignments used, quality = 0.78: HA ALA 61 + HG2 GLN 64 OK 78 87 90 100 2.6-4.9 2349/1.8=96, 2330/3.0=77, 185/912=52, 207/2340=51...(8) HB2 SER 111 - HG2 GLN 364 far 14 97 15 - 1.9-18.9 HA ALA 61 - HG2 GLN 364 far 0 87 0 - 5.6-13.0 HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.1-11.1 HA3 GLY 110 - HG2 GLN 364 far 0 87 0 - 7.3-22.8 HA ARG 108 - HG2 GLN 364 far 0 89 0 - 10.0-24.3 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 6 assignments used, quality = 0.21: HA ALA 61 + HB2 GLN 64 OK 21 95 23 98 3.3-6.0 2349/3.0=68, 71/264=54, 2329/3.0=50, 207/2344=43...(6) HB2 SER 111 - HB2 GLN 364 far 10 99 10 - 3.3-19.4 HA3 GLY 110 - HB2 GLN 364 far 0 76 0 - 6.3-23.8 HA ALA 61 - HB2 GLN 364 far 0 95 0 - 6.7-14.4 HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.1-12.0 HA ARG 108 - HB2 GLN 364 far 0 96 0 - 9.9-25.6 Violated in 17 structures by 1.12 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 1 out of 33 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HA GLN 64 - QB GLU 67 poor 15 68 23 - 1.9-5.9 HA TYR 52 - HB2 GLU 360 far 6 40 15 - 2.5-11.3 HA TYR 52 - HB2 GLU 60 far 3 40 8 - 2.8-8.5 HD2 PRO 112 - HB3 GLN 364 far 2 96 3 - 2.3-18.9 HA PHE 50 - HB3 GLN 64 far 2 83 3 - 3.3-9.2 HA PHE 50 - HB2 GLU 60 far 2 40 5 - 3.0-13.1 HA ALA 63 - HB3 GLN 364 far 0 83 0 - 4.7-11.3 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.8-8.0 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 4.8-6.6 HD2 PRO 112 - HB2 GLU 360 far 0 50 0 - 5.0-15.2 HD2 PRO 112 - QB GLU 367 far 0 61 0 - 5.1-16.5 HA PHE 50 - HB3 GLN 364 far 0 83 0 - 5.4-18.1 HA PHE 50 - HB2 GLU 360 far 0 40 0 - 6.3-13.8 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 6.5-10.3 HA ARG 74 - QB GLN 371 far 0 84 0 - 6.6-11.6 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 6.6-10.5 HA ARG 74 - QB GLN 71 far 0 84 0 - 6.7-8.0 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 6.9-8.7 HA ALA 63 - HB2 GLU 360 far 0 40 0 - 7.1-12.0 HA PHE 50 - QB GLU 67 far 0 49 0 - 7.1-13.4 HA GLN 64 - HB3 GLN 364 far 0 100 0 - 7.3-15.5 HA ARG 74 - QB GLU 67 far 0 62 0 - 7.6-11.3 HD2 PRO 112 - QB GLU 67 far 0 61 0 - 7.6-15.3 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.7-11.7 HA ALA 63 - QB GLN 371 far 0 70 0 - 8.3-14.5 HA PHE 50 - QB GLU 367 far 0 49 0 - 8.5-17.3 HA ALA 63 - QB GLU 367 far 0 49 0 - 8.8-11.1 HA GLN 64 - HB2 GLU 360 far 0 56 0 - 8.9-15.3 HA GLN 64 - QB GLU 367 far 0 68 0 - 9.4-13.2 HA ARG 74 - QB GLU 367 far 0 62 0 - 9.5-12.7 HA TYR 52 - HB3 GLN 364 far 0 83 0 - 9.6-17.3 HA GLN 64 - QB GLN 371 far 0 91 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 0 out of 18 assignments used, quality = 0.00: HA ALA 61 + HB3 GLN 64 far 7 95 8 - 2.5-7.1 HB THR 56 + HB2 GLU 60 far 4 49 8 - 3.8-7.0 HB2 SER 111 + HB3 GLN 364 far 2 99 3 - 4.1-20.5 HA ALA 61 + HB2 GLU 60 far 0 49 0 - 4.2-5.6 HA ALA 61 + HB2 GLU 360 far 0 49 0 - 4.6-11.2 HB2 SER 111 + HB2 GLU 360 far 0 55 0 - 5.4-15.7 HB THR 56 + HB2 GLU 360 far 0 49 0 - 5.6-15.7 HB2 SER 111 + QB GLU 367 far 0 66 0 - 6.3-17.9 HA ALA 61 + HB3 GLN 364 far 0 95 0 - 6.9-15.0 HA3 GLY 110 + HB3 GLN 364 far 0 76 0 - 7.1-24.1 HA ALA 61 + QB GLU 67 far 0 60 0 - 7.4-10.9 HA ALA 55 + HB2 GLU 60 far 0 34 0 - 7.4-10.5 HA3 GLY 110 + QB GLU 367 far 0 44 0 - 7.6-22.5 HB THR 56 + HB3 GLN 64 far 0 95 0 - 7.7-12.4 HA ALA 61 + QB GLU 367 far 0 60 0 - 7.8-14.8 HB2 SER 111 + QB GLU 67 far 0 66 0 - 8.9-17.3 HA ARG 123 + HB2 GLU 60 far 0 36 0 - 9.4-19.4 HA3 GLY 110 + HB2 GLU 360 far 0 36 0 - 9.5-19.4 Violated in 15 structures by 0.32 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 10 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 113 - HG2 GLN 364 poor 18 89 20 - 1.7-14.5 HG2 GLU 113 - HG2 GLN 64 far 0 89 0 - 5.4-14.5 HG2 GLN 59 - HG2 GLN 364 far 0 83 0 - 5.9-12.0 QB GLU 90 - HG2 GLN 364 far 0 97 0 - 7.2-14.1 HG3 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.5-15.5 HG2 GLN 59 - HG2 GLN 64 far 0 83 0 - 7.6-12.5 HB3 CYS 69 - HG2 GLN 364 far 0 68 0 - 8.4-15.2 HB3 CYS 69 - HG2 GLN 64 far 0 68 0 - 8.8-13.1 QB GLU 90 - HG2 GLN 64 far 0 97 0 - 9.1-14.3 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 10 assignments used, quality = 1.00: HB2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 LEU 89 - HG3 GLN 364 far 0 89 0 - 3.5-17.3 HG3 GLU 114 - HG3 GLN 364 far 0 95 0 - 5.9-20.8 HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 6.7-9.4 HB2 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.8-16.6 HG3 GLU 85 - HG3 GLN 364 far 0 73 0 - 8.0-20.5 HG2 PRO 58 - HG3 GLN 364 far 0 78 0 - 9.0-15.2 HG2 PRO 58 - HG3 GLN 64 far 0 78 0 - 9.3-15.9 QB GLN 107 - HG3 GLN 364 far 0 90 0 - 9.4-21.7 HB VAL 119 - HG3 GLN 364 far 0 95 0 - 9.6-18.3 Violated in 0 structures by 0.00 A. Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 3.07 A increased from 2.73 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 GLU 60 - HG3 GLN 64 far 4 85 5 - 2.9-10.1 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 4.7-9.8 QB GLU 85 - HG3 GLN 364 far 0 78 0 - 5.0-17.2 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.1-9.4 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 6.3-12.9 QG GLU 90 - HG3 GLN 364 far 0 100 0 - 6.5-15.7 HB2 GLU 60 - HG3 GLN 364 far 0 85 0 - 7.4-14.5 HB3 GLN 64 - HG3 GLN 364 far 0 100 0 - 7.8-17.5 QG GLU 53 - HG3 GLN 364 far 0 99 0 - 8.7-18.1 HB2 LEU 68 - HG3 GLN 364 far 0 87 0 - 8.8-17.8 QB GLU 67 - HG3 GLN 364 far 0 76 0 - 9.2-15.6 HB2 LEU 118 - HG3 GLN 364 far 0 73 0 - 9.3-22.9 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 2.1-3.7 3.5=100 H PHE 50 - HG2 GLN 364 far 13 85 15 - 2.6-16.0 HZ PHE 92 - HG2 GLN 364 far 0 90 0 - 5.0-14.2 H PHE 50 - HG2 GLN 64 far 0 85 0 - 5.1-11.0 HE22 GLN 64 - HG2 GLN 364 far 0 100 0 - 6.7-16.0 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 7.4-14.5 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 2.1-3.7 3.5=100 H PHE 47 - HG2 GLN 364 far 0 99 0 - 6.9-18.2 H PHE 47 - HG2 GLN 64 far 0 99 0 - 7.5-12.9 HE21 GLN 64 - HG2 GLN 364 far 0 100 0 - 7.9-14.5 Violated in 0 structures by 0.00 A. Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HG2 GLN 364 far 11 89 13 - 4.4-12.2 QE PHE 47 + HG2 GLN 64 far 2 89 3 - 4.4-9.4 Violated in 20 structures by 3.58 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.97: H GLN 64 + HG2 GLN 64 OK 97 100 98 100 1.3-3.7 907=100, 2351/1.8=67, 909/3.0=52, 2347/3.0=48...(16) H LEU 93 - HG2 GLN 364 far 0 100 0 - 4.1-13.7 H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.2-7.0 H LEU 62 - HG2 GLN 364 far 0 95 0 - 5.4-10.1 H GLN 64 - HG2 GLN 364 far 0 100 0 - 7.6-12.7 H LEU 93 - HG2 GLN 64 far 0 100 0 - 8.6-14.7 HE1 HIS 51 - HG2 GLN 64 far 0 71 0 - 9.0-15.0 HE1 HIS 51 - HG2 GLN 364 far 0 71 0 - 9.8-18.9 H LEU 45 - HG2 GLN 364 far 0 78 0 - 9.9-19.4 Violated in 3 structures by 0.04 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.92: H LEU 65 + HG2 GLN 64 OK 92 100 93 100 1.9-5.0 939=83, 201/2339=77, 2344/3.0=72, 207/2329=44...(13) H LEU 65 - HG2 GLN 364 far 0 100 0 - 7.6-13.1 Violated in 4 structures by 0.06 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 4.02 A increased from 3.57 A): 1 out of 19 assignments used, quality = 0.91: H TRP 72 + QB GLN 71 OK 91 91 100 100 3.4-4.0 3.9=100 QE PHE 47 - QB GLU 367 far 7 46 15 - 2.7-9.6 HZ2 TRP 72 - QB GLU 367 far 3 53 5 - 3.8-8.7 QE PHE 47 - HB3 GLN 64 far 2 78 3 - 3.3-8.6 QE PHE 47 - HB3 GLN 364 far 2 78 3 - 4.2-12.9 QE PHE 47 - QB GLU 67 far 0 46 0 - 5.6-7.9 H TRP 72 - QB GLU 67 far 0 68 0 - 6.0-9.4 HZ2 TRP 72 - QB GLN 371 far 0 74 0 - 6.3-11.6 QE PHE 47 - QB GLN 71 far 0 65 0 - 6.4-9.0 H TRP 72 - QB GLU 367 far 0 68 0 - 6.5-12.0 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 7.0-9.3 QE PHE 47 - HB2 GLU 60 far 0 37 0 - 8.2-13.8 QE PHE 47 - HB2 GLU 360 far 0 37 0 - 8.3-12.7 HZ2 TRP 72 - QB GLU 67 far 0 53 0 - 8.4-11.4 H ILE 100 - HB2 GLU 360 far 0 47 0 - 8.5-14.1 H TRP 72 - QB GLN 371 far 0 91 0 - 8.7-11.6 QE PHE 47 - QB GLN 371 far 0 65 0 - 9.0-13.4 HZ2 TRP 72 - HB3 GLN 364 far 0 87 0 - 9.1-14.6 H ARG 103 - HB2 GLU 360 far 0 52 0 - 9.9-16.4 Violated in 4 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + HB2 GLN 364 far 6 78 8 - 4.3-12.3 QE PHE 47 + HB2 GLN 64 far 0 78 0 - 5.1-8.7 HZ2 TRP 72 + HB2 GLN 364 far 0 87 0 - 9.3-14.2 Violated in 20 structures by 3.00 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 9 assignments used, quality = 0.95: H GLN 64 + HB2 GLN 64 OK 95 100 95 100 2.3-3.9 909=100, 2347/1.8=68, 2339/3.0=59, 2351/3.0=56...(16) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.0-7.9 H LEU 93 - HB2 GLN 364 far 0 100 0 - 5.8-15.0 H GLN 64 - HB2 GLN 364 far 0 100 0 - 6.9-13.5 H LEU 62 - HB2 GLN 364 far 0 95 0 - 7.5-12.0 H LEU 45 - HB2 GLN 364 far 0 78 0 - 8.6-20.6 H LEU 45 - HB2 GLN 64 far 0 78 0 - 9.0-15.2 H LEU 93 - HB2 GLN 64 far 0 100 0 - 9.2-15.0 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 9.7-16.1 Violated in 3 structures by 0.02 A. Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.94: H LEU 65 + HB2 GLN 64 OK 94 100 95 100 2.1-4.3 4.3=87, 201/909=63, 2340/3.0=52, 930/6.6=23...(13) H LEU 65 - HB2 GLN 364 far 0 100 0 - 7.9-13.7 HE ARG 44 - HB2 GLN 364 far 0 100 0 - 9.4-15.7 HE ARG 44 - HB2 GLN 64 far 0 100 0 - 10.0-16.0 Violated in 5 structures by 0.06 A. Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 1 out of 13 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.6-2.9 3.0=100 H LEU 62 - HA TYR 52 far 0 62 0 - 4.0-9.0 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 4.5-7.5 H LEU 93 - HA GLN 364 far 0 100 0 - 6.3-14.0 H LEU 62 - HA TYR 352 far 0 62 0 - 6.9-10.3 H LEU 62 - HA GLN 64 far 0 95 0 - 6.9-8.2 HE1 HIS 51 - HA TYR 352 far 0 43 0 - 7.4-17.9 H GLN 64 - HA TYR 52 far 0 70 0 - 7.4-11.4 H LEU 45 - HA GLN 364 far 0 78 0 - 7.8-17.9 H LEU 62 - HA GLN 364 far 0 95 0 - 8.1-11.9 H GLN 64 - HA TYR 352 far 0 70 0 - 8.2-14.4 H GLN 64 - HA GLN 364 far 0 100 0 - 8.5-13.1 H LEU 93 - HA TYR 52 far 0 71 0 - 9.5-12.5 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 5 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 2.8-3.6 3.6=100 H LEU 65 - HA GLN 364 far 0 100 0 - 7.0-12.8 H LEU 65 - HA TYR 52 far 0 70 0 - 7.5-12.0 HE ARG 44 - HA GLN 364 far 0 99 0 - 8.4-13.8 HE ARG 44 - HA GLN 64 far 0 99 0 - 9.5-15.4 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.82 A increased from 3.60 A): 1 out of 25 assignments used, quality = 0.99: H GLN 64 + HB3 GLN 64 OK 99 100 100 99 2.5-3.8 3.8=99 H GLN 64 - QB GLU 67 far 0 67 0 - 4.2-8.1 H LEU 93 - HB2 GLU 360 far 0 56 0 - 4.2-10.6 H LEU 45 - QB GLU 367 far 0 46 0 - 4.3-15.4 H GLN 64 - HB2 GLU 60 far 0 56 0 - 5.0-9.4 H LEU 62 - HB3 GLN 64 far 0 95 0 - 5.1-8.7 H LEU 62 - HB2 GLU 60 far 0 49 0 - 5.2-6.8 H LEU 62 - HB2 GLU 360 far 0 49 0 - 5.2-8.0 H LEU 62 - HB3 GLN 364 far 0 95 0 - 5.8-12.8 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 6.0-14.3 H LEU 45 - QB GLN 71 far 0 65 0 - 6.0-9.7 H LEU 93 - HB3 GLN 364 far 0 100 0 - 6.5-15.4 H GLN 64 - HB2 GLU 360 far 0 56 0 - 7.4-13.1 H GLN 64 - HB3 GLN 364 far 0 100 0 - 7.5-14.4 HE1 HIS 51 - HB2 GLU 360 far 0 33 0 - 7.8-15.0 H LEU 62 - QB GLU 67 far 0 60 0 - 8.4-11.2 H LEU 45 - HB3 GLN 364 far 0 78 0 - 8.6-20.0 HE1 HIS 51 - HB3 GLN 64 far 0 71 0 - 8.8-15.2 H GLN 64 - QB GLU 367 far 0 67 0 - 9.2-12.6 H LEU 93 - HB2 GLU 60 far 0 56 0 - 9.7-15.0 H LEU 45 - QB GLU 67 far 0 46 0 - 9.8-12.4 H GLN 64 - QB GLN 71 far 0 90 0 - 9.8-13.0 H LEU 62 - QB GLU 367 far 0 60 0 - 9.9-12.9 H LEU 45 - HB3 GLN 64 far 0 78 0 - 9.9-14.5 H LEU 93 - QB GLU 367 far 0 68 0 - 10.0-16.1 Violated in 2 structures by 0.01 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.50 A increased from 3.60 A): 1 out of 13 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 2.1-4.7 4.3=100 HE ARG 44 - QB GLU 367 poor 14 68 20 - 3.5-10.2 H LEU 65 - QB GLU 67 far 8 67 13 - 4.0-6.9 HE ARG 44 - QB GLN 371 far 2 91 3 - 4.6-13.4 HE ARG 44 - QB GLN 71 far 0 91 0 - 4.9-9.2 H LEU 65 - HB2 GLU 60 far 0 56 0 - 5.0-10.4 H LEU 65 - HB2 GLU 360 far 0 56 0 - 7.0-13.0 HE ARG 44 - QB GLU 67 far 0 68 0 - 7.2-12.0 H LEU 65 - QB GLU 367 far 0 67 0 - 7.7-12.6 H LEU 65 - HB3 GLN 364 far 0 100 0 - 8.2-14.5 H LEU 65 - QB GLN 71 far 0 90 0 - 8.6-11.9 HE ARG 44 - HB3 GLN 364 far 0 100 0 - 8.8-16.3 H LEU 65 - QB GLN 371 far 0 90 0 - 9.6-17.1 Violated in 5 structures by 0.03 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 7 assignments used, quality = 0.34: HA ALA 61 + HG3 GLN 64 OK 34 95 40 89 2.5-6.2 2330/3.0=52, 2329/1.8=48, 185/3.5=29, 207/5.3=27 HB2 SER 111 - HG3 GLN 364 far 7 99 8 - 2.4-19.6 HA3 GLY 110 - HG3 GLN 364 far 0 76 0 - 5.6-23.1 HA ALA 61 - HG3 GLN 364 far 0 95 0 - 5.7-14.1 HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.9-11.8 HA ARG 108 - HG3 GLN 364 far 0 96 0 - 8.7-24.7 HB THR 56 - HG3 GLN 364 far 0 95 0 - 9.9-19.2 Violated in 18 structures by 0.84 A. Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 1 out of 7 assignments used, quality = 0.87: H GLN 64 + HG3 GLN 64 OK 87 100 88 100 1.5-4.6 908=85, 907/1.8=77, 909/3.0=56, 2347/3.0=51...(17) H LEU 93 - HG3 GLN 364 far 0 99 0 - 3.9-14.1 H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.5-8.1 H LEU 62 - HG3 GLN 364 far 0 99 0 - 5.3-11.6 H GLN 64 - HG3 GLN 364 far 0 100 0 - 7.0-14.4 H LEU 93 - HG3 GLN 64 far 0 99 0 - 8.6-15.0 H LEU 45 - HG3 GLN 364 far 0 90 0 - 8.7-20.8 Violated in 4 structures by 0.15 A. Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 5.33 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 2.0-5.4 5.3=100 H LEU 65 - HG3 GLN 364 far 0 100 0 - 7.8-14.7 Violated in 3 structures by 0.03 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 2.1-4.1 3.5=100 H PHE 50 - HG3 GLN 364 far 13 85 15 - 2.1-17.5 H PHE 50 - HG3 GLN 64 far 2 85 3 - 4.3-12.6 HE22 GLN 64 - HG3 GLN 364 far 0 100 0 - 5.4-17.6 HZ PHE 92 - HG3 GLN 364 far 0 90 0 - 6.2-15.5 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 7.7-15.5 Violated in 0 structures by 0.00 A. Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 0 63 0 - 4.9-9.8 QE PHE 47 + HG3 GLN 364 far 0 63 0 - 5.2-13.0 Violated in 20 structures by 4.09 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.88 A increased from 4.34 A): 2 out of 13 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 99 99 100 100 3.6-4.8 3.0/943=79, 6.1=52, 3.6/954=50, 2431/3.1=43...(17) HA LEU 62 + HB3 LEU 65 OK 89 97 93 100 2.8-5.5 2356/1.8=83, 2369/3.1=77, 203/933=65, 2368/3.1=55...(16) HA LEU 62 - HB3 LEU 365 far 5 97 5 - 4.7-11.2 HA ARG 66 - HB3 LEU 365 far 0 99 0 - 5.4-10.6 HD3 PRO 112 - HB3 LEU 365 far 0 93 0 - 5.5-12.0 HA GLU 113 - HB3 LEU 365 far 0 99 0 - 5.8-12.1 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 6.5-10.1 HA3 GLY 94 - HB3 LEU 65 far 0 100 0 - 6.6-11.6 HA LEU 45 - HB3 LEU 65 far 0 60 0 - 6.9-9.9 HA LEU 84 - HB3 LEU 65 far 0 60 0 - 7.6-11.6 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 7.8-13.4 HA3 GLY 94 - HB3 LEU 365 far 0 100 0 - 8.7-18.7 HA LEU 84 - HB3 LEU 365 far 0 60 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.54 A increased from 4.27 A): 1 out of 14 assignments used, quality = 0.92: HA LEU 62 + HB2 LEU 65 OK 92 100 93 100 1.9-5.7 2369/3.1=64, 203/930=57, 2368/3.1=49, 4.9/4142=41...(16) HA ARG 66 - HB2 LEU 65 poor 20 89 23 - 3.6-5.8 HD3 PRO 112 - HB2 LEU 365 far 4 76 5 - 4.6-12.9 HA GLU 113 - HB2 LEU 365 far 2 92 3 - 4.4-12.4 HA2 GLY 94 - HB2 LEU 65 far 2 68 3 - 4.3-9.9 HA LEU 62 - HB2 LEU 365 far 0 100 0 - 5.9-11.2 HA3 GLY 94 - HB2 LEU 65 far 0 100 0 - 6.0-11.2 HA LEU 45 - HB2 LEU 65 far 0 83 0 - 6.6-10.0 HA ARG 66 - HB2 LEU 365 far 0 89 0 - 6.6-11.7 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 6.7-14.1 HA2 GLY 94 - HB2 LEU 365 far 0 68 0 - 6.9-17.9 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.1-11.3 HA LEU 84 - HB2 LEU 65 far 0 83 0 - 7.3-13.2 HA3 GLY 94 - HB2 LEU 365 far 0 100 0 - 8.5-18.7 Violated in 2 structures by 0.06 A. Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-2.7 3.1=100 HB3 LEU 65 - QD1 LEU 365 far 2 100 3 - 3.5-8.6 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 5.1-7.4 HB3 LEU 86 - QD1 LEU 365 far 0 95 0 - 5.7-11.5 HB3 LEU 89 - QD1 LEU 365 far 0 87 0 - 6.6-10.3 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 6.8-9.8 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 7.0-9.3 HB3 LEU 93 - QD1 LEU 365 far 0 87 0 - 7.2-13.3 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 14 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.2 3.1=100 HB2 LEU 65 - QD1 LEU 365 far 0 100 0 - 4.8-8.6 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 5.8-8.9 HB2 LEU 93 - QD1 LEU 365 far 0 92 0 - 6.1-12.4 HB3 GLU 113 - QD1 LEU 365 far 0 65 0 - 6.2-9.5 HB3 GLU 81 - QD1 LEU 65 far 0 99 0 - 7.1-15.9 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 7.1-9.4 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 7.3-10.8 HB3 GLN 101 - QD1 LEU 65 far 0 100 0 - 7.3-12.6 QB ARG 46 - QD1 LEU 365 far 0 81 0 - 8.2-14.1 HB VAL 104 - QD1 LEU 65 far 0 83 0 - 8.5-12.6 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 8.5-13.0 HB3 GLU 81 - QD1 LEU 365 far 0 99 0 - 8.8-14.9 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 4.63 A increased from 3.90 A): 2 out of 8 assignments used, quality = 0.98: HB2 PHE 50 + QD2 LEU 65 OK 95 100 95 100 2.1-5.1 2014=98, 2.5/281=93, 1.8/2370=85, 772/779=67...(13) HB2 PHE 47 + QD2 LEU 65 OK 60 89 68 100 2.3-6.5 2.4/303=79, 3.0/2379=65, 4.4/2405=46, ~304=45...(9) HB2 PHE 50 - QD2 LEU 365 far 2 100 3 - 4.5-11.7 HB2 PHE 47 - QD2 LEU 365 far 0 89 0 - 5.5-12.2 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 7.0-12.0 QD ARG 46 - QD2 LEU 65 far 0 100 0 - 7.7-10.7 HD3 PRO 97 - QD2 LEU 65 far 0 83 0 - 7.9-12.3 HD2 ARG 70 - QD2 LEU 365 far 0 63 0 - 8.9-13.1 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 1 out of 8 assignments used, quality = 0.30: HB3 PHE 92 + QD2 LEU 65 OK 30 76 40 100 3.0-7.3 2.4/2402=70, ~4286=52, 3.0/3229=45, ~2394=44...(17) HD2 ARG 66 - QD2 LEU 65 poor 19 92 23 91 2.6-7.5 940/947=39, ~4283=39, 184/6.3=21, 2.5/4295=20...(13) HD2 ARG 66 - QD2 LEU 365 far 14 92 15 - 2.7-8.8 HB2 PHE 92 - QD2 LEU 65 far 3 63 5 - 4.2-6.8 HB3 PHE 92 - QD2 LEU 365 far 0 76 0 - 5.2-9.1 HB2 PHE 92 - QD2 LEU 365 far 0 63 0 - 6.2-9.7 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 6.3-9.1 HB2 CYS 49 - QD2 LEU 365 far 0 99 0 - 8.8-15.9 Violated in 14 structures by 0.76 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 62 + QD1 LEU 65 OK 96 99 98 100 1.4-3.9 2261=63, 2374/2.1=40, 4215/4289=35, 2.1/2280=32...(30) QD2 LEU 62 + QD1 LEU 365 OK 38 99 45 85 1.5-5.4 2261=26, 2374/2.1=17, 2.1/2280=13, 4215/149=12...(20) HB3 ARG 44 - QD1 LEU 65 far 0 100 0 - 5.2-10.2 QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.2-10.5 QD1 LEU 73 - QD1 LEU 365 far 0 95 0 - 8.1-10.6 HB3 ARG 44 - QD1 LEU 365 far 0 100 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 1 out of 10 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 87 - QD1 LEU 65 far 5 90 5 - 3.2-6.9 QD2 LEU 68 - QD1 LEU 65 far 2 90 3 - 3.2-7.8 HG LEU 65 - QD1 LEU 365 far 0 99 0 - 3.6-7.4 QD2 LEU 87 - QD1 LEU 365 far 0 90 0 - 4.1-7.4 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 7.7-10.5 QG2 VAL 119 - QD1 LEU 365 far 0 100 0 - 7.7-11.2 QD2 LEU 68 - QD1 LEU 365 far 0 90 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 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 far 5 100 5 - 3.6-7.4 QD1 LEU 87 - HG LEU 65 far 0 92 0 - 4.7-9.4 QD2 LEU 89 - HG LEU 365 far 0 89 0 - 5.2-11.5 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 5.8-9.3 QD1 LEU 87 - HG LEU 365 far 0 92 0 - 5.9-10.0 QD2 LEU 45 - HG LEU 65 far 0 71 0 - 8.6-12.0 QD1 LEU 84 - HG LEU 365 far 0 92 0 - 9.0-13.1 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 4.72 A increased from 3.97 A): 1 out of 8 assignments used, quality = 0.88: QG1 VAL 88 + HB3 LEU 65 OK 88 96 93 100 1.9-4.9 2365/1.8=92, 4207/2367=43, 945/943=41, ~3140=31...(12) QG1 VAL 88 - HB3 LEU 365 far 10 96 10 - 3.8-7.6 QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 6.5-10.4 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 7.7-11.4 QD2 LEU 86 - HB3 LEU 365 far 0 60 0 - 8.7-12.8 HB3 LEU 96 - HB3 LEU 65 far 0 100 0 - 9.8-14.9 Violated in 4 structures by 0.10 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 7 assignments used, quality = 0.32: QG1 VAL 88 + HB2 LEU 65 OK 32 87 40 93 1.7-5.4 2364/1.8=56, 4207/2366=33, 945/4.2=28, ~3140=21...(11) QG1 VAL 88 - HB2 LEU 365 far 0 87 0 - 4.5-7.9 QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 7.4-11.7 HB3 LEU 96 - HB2 LEU 65 far 0 100 0 - 9.1-14.6 QD2 LEU 118 - HB2 LEU 365 far 0 97 0 - 9.3-16.5 QD2 LEU 118 - HB2 LEU 65 far 0 97 0 - 10.0-15.8 Violated in 14 structures by 0.80 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 7 assignments used, quality = 0.65: QD2 LEU 62 + HB2 LEU 65 OK 65 100 65 100 2.7-7.6 4207/2365=83, 3.9/2356=63, 2261/3.1=63, 2367/1.8=58...(15) QD2 LEU 62 - HB2 LEU 365 poor 18 100 23 81 2.9-8.9 4281/3.1=26, 2374/3.1=23, 2367/1.8=21, 1595/4142=19...(9) HB3 ARG 44 - HB2 LEU 65 far 2 96 3 - 4.6-11.0 QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 9.1-12.1 QD1 LEU 73 - HB2 LEU 365 far 0 100 0 - 9.7-13.2 HB3 ARG 44 - HB2 LEU 365 far 0 96 0 - 9.8-19.8 Violated in 15 structures by 0.87 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 8 assignments used, quality = 0.49: QD2 LEU 62 + HB3 LEU 65 OK 49 98 50 100 3.2-7.4 4207/2364=70, 2366/1.8=63, 2261/3.1=62, 2374/3.1=50...(15) QD2 LEU 62 - HB3 LEU 365 poor 17 98 23 79 3.4-8.8 4281/3.1=26, 2374/3.1=22, 2310/315=18, 2375/3.0=18...(8) HB3 ARG 44 - HB3 LEU 65 far 4 87 5 - 5.0-9.7 QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 7.9-11.0 HB3 ARG 44 - HB3 LEU 365 far 0 87 0 - 8.6-18.6 QD1 LEU 73 - HB3 LEU 365 far 0 100 0 - 8.8-11.9 Violated in 19 structures by 0.88 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 2 out of 18 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.1-3.0 2369/2.1=65, 2356/3.1=45, 3.0/887=45, 203/936=41...(22) HA ARG 66 + QD1 LEU 65 OK 45 97 48 99 2.4-5.6 3.0/946=54, 2431=49, 3.4/4283=44, ~947=29...(16) HA LEU 62 - QD1 LEU 365 far 12 99 13 - 2.9-6.9 HA ARG 66 - QD1 LEU 365 far 0 97 0 - 4.8-8.0 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 4.9-7.3 HD3 PRO 112 - QD1 LEU 365 far 0 89 0 - 5.0-8.8 HA3 GLY 94 - QD1 LEU 365 far 0 100 0 - 5.2-13.2 HA GLU 113 - QD1 LEU 365 far 0 98 0 - 5.4-8.3 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 5.8-9.2 HA3 GLY 94 - QD1 LEU 65 far 0 100 0 - 6.0-9.0 HA LEU 45 - QD1 LEU 65 far 0 68 0 - 6.8-10.3 HA LEU 84 - QD1 LEU 365 far 0 68 0 - 7.2-11.7 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.2-10.1 HD3 PRO 58 - QD1 LEU 365 far 0 68 0 - 7.7-12.0 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.7-11.4 HD2 PRO 97 - QD1 LEU 365 far 0 60 0 - 9.1-14.5 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 9.2-12.5 HA LEU 45 - QD1 LEU 365 far 0 68 0 - 9.5-15.2 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 1 out of 15 assignments used, quality = 0.87: HA LEU 62 + QD2 LEU 65 OK 87 95 93 100 1.0-3.7 2368/2.1=52, 2356/3.1=48, 203/937=45, ~887=33...(20) HA ARG 66 - QD2 LEU 65 far 15 99 15 - 2.4-6.1 HA LEU 62 - QD2 LEU 365 far 14 95 15 - 3.2-7.2 HA GLU 113 - QD2 LEU 365 far 10 100 10 - 3.2-9.7 HD3 PRO 112 - QD2 LEU 365 far 5 96 5 - 3.9-10.8 HA3 GLY 94 - QD2 LEU 65 far 2 99 3 - 4.2-9.8 HA ARG 66 - QD2 LEU 365 far 0 99 0 - 5.0-9.4 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 5.5-10.2 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 5.5-9.5 HA3 GLY 94 - QD2 LEU 365 far 0 99 0 - 5.6-13.7 HD3 PRO 58 - QD2 LEU 365 far 0 81 0 - 7.2-11.4 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 7.8-11.7 HD3 PRO 58 - QD2 LEU 65 far 0 81 0 - 8.4-11.2 HA2 GLY 110 - QD2 LEU 365 far 0 71 0 - 9.2-16.4 HD2 PRO 97 - QD2 LEU 365 far 0 73 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 4.33 A increased from 3.85 A): 1 out of 6 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.1-4.3 2011=100, 2.5/281=88, 1.8/2014=69, 775/779=59...(12) HB3 PHE 50 - QD2 LEU 365 far 2 100 3 - 4.5-11.9 HB2 CYS 69 - QD2 LEU 65 far 2 96 3 - 4.1-8.5 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 5.5-9.7 HB2 CYS 69 - QD2 LEU 365 far 0 96 0 - 6.4-10.8 HD3 ARG 44 - QD2 LEU 365 far 0 100 0 - 8.5-13.9 Violated in 1 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 = 0.85: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.1-3.2 3.1=100 HB3 LEU 62 + QD2 LEU 65 OK 30 95 33 97 1.7-5.5 3.0/2369=45, 3.1/2374=28, ~2261=19, 5.6/1597=19...(19) HB3 LEU 62 - QD2 LEU 365 far 14 95 15 - 1.6-7.5 HB3 LEU 65 - QD2 LEU 365 far 0 78 0 - 5.0-9.3 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 5.5-8.8 HB3 LEU 89 - QD2 LEU 365 far 0 99 0 - 6.2-11.8 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 6.9-10.6 HB3 LEU 86 - QD2 LEU 365 far 0 97 0 - 8.2-12.1 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 far 0 96 0 - 3.6-8.2 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 4.4-7.8 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 5.0-7.1 QD2 LEU 87 - QD2 LEU 365 far 0 97 0 - 5.3-7.8 QG2 VAL 119 - QD2 LEU 365 far 0 99 0 - 7.1-11.6 QD2 LEU 68 - QD2 LEU 365 far 0 81 0 - 7.7-11.9 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.0-10.4 Violated in 0 structures by 0.00 A. Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 1 out of 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 far 2 100 3 - 2.9-6.0 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 3.7-8.2 QD1 LEU 87 - QD2 LEU 365 far 0 97 0 - 4.3-8.7 QD2 LEU 89 - QD2 LEU 365 far 0 96 0 - 5.0-10.6 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 5.3-8.0 QD1 LEU 84 - QD2 LEU 365 far 0 97 0 - 7.1-10.7 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 7.5-10.4 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 8.3-10.9 QD2 LEU 45 - QD2 LEU 365 far 0 83 0 - 8.4-15.4 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 4.28 A increased from 3.81 A): 2 out of 7 assignments used, quality = 0.92: QD2 LEU 62 + QD2 LEU 65 OK 87 100 88 100 1.4-4.7 2261/2.1=63, 3.9/2369=53, 2366/3.1=37, 2375/2.1=37...(22) QD2 LEU 62 + QD2 LEU 365 OK 38 100 45 84 1.2-5.6 2261/2.1=25, 4208/3216=21, 2375/2.1=14, 1595/1597=14...(16) HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 5.6-10.8 QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 7.7-11.2 QD1 LEU 73 - QD2 LEU 365 far 0 99 0 - 8.3-11.4 HB3 ARG 44 - QD2 LEU 365 far 0 99 0 - 8.4-14.9 Violated in 0 structures by 0.00 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.06 A increased from 4.50 A): 2 out of 7 assignments used, quality = 0.94: QD2 LEU 62 + HG LEU 65 OK 91 98 93 100 2.0-6.0 2261/2.1=69, 2374/2.1=59, 2366/3.0=53, 2367/3.0=50...(14) QD2 LEU 62 + HG LEU 365 OK 34 98 43 82 2.8-7.7 4281/2.1=30, 2374/2.1=25, 1595/4144=21, 2367/3.0=18...(9) HB3 ARG 44 - HG LEU 65 far 0 87 0 - 6.6-12.2 HB3 ARG 44 - HG LEU 365 far 0 87 0 - 9.0-18.4 QD1 LEU 73 - HG LEU 65 far 0 100 0 - 9.2-12.3 QD1 LEU 73 - HG LEU 365 far 0 100 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 65 - HG LEU 365 far 0 100 0 - 5.4-11.8 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 6.7-10.4 HB3 LEU 89 - HG LEU 365 far 0 97 0 - 7.3-12.9 HB3 LEU 86 - HG LEU 365 far 0 99 0 - 8.0-14.6 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 8.4-13.0 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 8.5-12.4 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 8 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 65 - HG LEU 365 far 0 100 0 - 6.3-12.1 QB ARG 46 - HG LEU 65 far 0 65 0 - 7.1-10.8 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 7.4-11.9 QB ARG 70 - HG LEU 65 far 0 65 0 - 7.6-10.1 QB ARG 70 - HG LEU 365 far 0 65 0 - 9.0-13.2 HB2 LEU 93 - HG LEU 365 far 0 81 0 - 9.4-15.7 HB3 GLU 81 - HG LEU 65 far 0 96 0 - 9.7-21.1 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 = 0.96: QD1 LEU 68 + HA LEU 65 OK 96 97 100 98 1.5-3.2 2485=95, 2511/2386=27, 2513/6.3=16, 2.1/166=16...(10) QD1 LEU 68 - HA LEU 365 far 0 97 0 - 8.0-13.2 Violated in 0 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 4 assignments used, quality = 0.29: HA PHE 47 + QD2 LEU 65 OK 29 100 33 89 3.1-6.4 3.7/303=61, 5.6/2405=34, 7.2/291=25, 3.0/2359=24...(6) HA PHE 47 - QD2 LEU 365 far 0 100 0 - 6.3-13.7 HA3 GLY 57 - QD2 LEU 65 far 0 99 0 - 6.4-10.2 HA3 GLY 57 - QD2 LEU 365 far 0 99 0 - 7.3-12.0 Violated in 18 structures by 0.95 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 2 out of 11 assignments used, quality = 0.97: HA LEU 62 + HG LEU 65 OK 95 95 100 100 1.3-3.5 2369/2.1=96, 2356/3.0=74, 203/935=73, 2368/2.1=66...(16) HA ARG 66 + HG LEU 65 OK 47 99 48 100 3.3-6.3 ~946=59, ~947=54, 2431/2.1=53, ~943=49...(13) HA LEU 62 - HG LEU 365 far 7 95 8 - 3.7-9.8 HA GLU 113 - HG LEU 365 far 2 100 3 - 4.9-11.7 HD3 PRO 112 - HG LEU 365 far 2 96 3 - 4.0-13.0 HA GLU 113 - HG LEU 65 far 0 100 0 - 6.3-11.7 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 6.3-10.7 HA3 GLY 94 - HG LEU 65 far 0 99 0 - 6.7-12.0 HA ARG 66 - HG LEU 365 far 0 99 0 - 6.8-10.5 HA3 GLY 94 - HG LEU 365 far 0 99 0 - 7.7-17.1 HD3 PRO 58 - HG LEU 365 far 0 81 0 - 9.8-14.4 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 1 out of 9 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.5-3.5 315=97, 2.2/302=84, 317/3.0=83, 2397/3.1=76...(21) H GLU 67 - HB3 LEU 65 far 14 93 15 - 4.6-6.0 QE PHE 47 - HB3 LEU 365 lone 3 100 23 13 3.3-11.7 2405/3.1=3, 209/943=3, 2391/3.0=2, 2432/7.2=2 H GLU 67 - HB3 LEU 365 far 2 93 3 - 4.7-11.7 HZ2 TRP 72 - HB3 LEU 65 far 0 98 0 - 6.1-11.3 HZ2 TRP 72 - HB3 LEU 365 far 0 98 0 - 6.1-14.7 HH2 TRP 72 - HB3 LEU 365 far 0 73 0 - 6.2-12.6 HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 6.6-10.7 H TRP 72 - HB3 LEU 65 far 0 63 0 - 9.6-12.2 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 3 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 3.1-3.6 4.0=96, 930/1.8=82, 935/3.0=59, 2400/3.1=56...(15) H LEU 65 - HB3 LEU 365 far 0 95 0 - 4.5-12.1 HE ARG 44 - HB3 LEU 65 far 0 98 0 - 5.2-11.0 Violated in 0 structures by 0.00 A. Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 1 out of 8 assignments used, quality = 0.96: QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 2.0-5.0 315/1.8=93, 317/3.0=84, 318/3.1=74, ~302=68...(20) QE PHE 47 - HB2 LEU 365 poor 19 96 20 - 3.1-12.2 H GLU 67 - HB2 LEU 65 far 12 99 13 - 4.6-6.7 H GLU 67 - HB2 LEU 365 far 0 99 0 - 6.3-12.5 HH2 TRP 72 - HB2 LEU 365 far 0 89 0 - 6.4-13.3 HZ2 TRP 72 - HB2 LEU 365 far 0 90 0 - 6.4-15.3 HZ2 TRP 72 - HB2 LEU 65 far 0 90 0 - 7.5-13.0 HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 7.5-12.3 Violated in 1 structures by 0.01 A. Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.94: H LEU 65 + HB2 LEU 65 OK 94 95 100 100 2.2-3.6 4.0=95, 933/1.8=75, 935/3.0=58, 2400/3.1=56...(12) HE ARG 44 - HB2 LEU 65 far 0 98 0 - 5.6-12.7 H LEU 65 - HB2 LEU 365 far 0 95 0 - 5.7-12.5 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 - 6.8-9.8 QD PHE 92 + HA LEU 365 far 0 81 0 - 7.6-11.8 H LEU 96 + HA LEU 65 far 0 100 0 - 9.3-13.4 HE22 GLN 59 + HA LEU 365 far 0 71 0 - 9.9-15.5 Violated in 20 structures by 2.65 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 1.5-3.4 102=74, 302/3.0=66, 303/4.0=55, 306/2485=49...(14) QD PHE 47 - HA LEU 365 far 5 98 5 - 3.9-13.2 Violated in 0 structures by 0.00 A. Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 2 out of 7 assignments used, quality = 0.96: QE PHE 47 + HA LEU 65 OK 87 100 88 100 1.6-5.0 2.2/2386=75, 315/3.0=75, 317/3.7=69, 2397/4.0=60...(11) H GLU 67 + HA LEU 65 OK 67 83 83 98 3.2-5.4 210/3.6=60, 954/3.0=40, 952/5.4=40, 214/5.3=38...(13) QE PHE 47 - HA LEU 365 poor 20 100 20 - 3.4-11.7 H GLU 67 - HA LEU 365 far 0 83 0 - 5.8-12.6 HZ2 TRP 72 - HA LEU 365 far 0 100 0 - 6.7-13.8 HZ2 TRP 72 - HA LEU 65 far 0 100 0 - 7.0-12.3 H TRP 72 - HA LEU 65 far 0 78 0 - 8.9-12.1 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 2.6-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 2.9-3.6 3.6=100 H ARG 66 - HA LEU 365 far 0 73 0 - 5.7-11.2 HE ARG 44 - HA LEU 65 far 0 85 0 - 5.8-12.0 H LEU 65 - HA LEU 365 far 0 76 0 - 5.9-13.3 HE ARG 44 - HA LEU 365 far 0 85 0 - 8.8-15.3 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.50 A increased from 5.34 A): 2 out of 8 assignments used, quality = 0.88: H GLN 64 + HB2 LEU 65 OK 82 99 83 100 3.8-6.0 201/930=93, 2390/1.8=82, 208/4.2=63, 2343/6.6=48...(16) H LEU 62 + HB2 LEU 65 OK 32 90 35 100 3.5-7.6 3.0/2356=85, 887/3.1=75, 3.6/4142=74, ~2369=52...(14) H GLN 64 - HB2 LEU 365 far 10 99 10 - 4.3-11.7 H LEU 62 - HB2 LEU 365 far 0 90 0 - 5.9-11.3 H LEU 93 - HB2 LEU 65 far 0 100 0 - 6.0-10.5 H LEU 45 - HB2 LEU 65 far 0 71 0 - 7.4-10.6 H LEU 93 - HB2 LEU 365 far 0 100 0 - 8.8-14.6 HE1 HIS 51 - HB2 LEU 65 far 0 78 0 - 9.1-16.2 Violated in 6 structures by 0.06 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 1 out of 7 assignments used, quality = 0.57: H GLN 64 + HB3 LEU 65 OK 57 99 58 100 4.7-6.5 201/933=91, 208/943=64, 2389/1.8=59, 2343/6.6=48...(15) H GLN 64 - HB3 LEU 365 far 15 99 15 - 4.1-11.3 H LEU 62 - HB3 LEU 65 far 14 90 15 - 5.0-7.7 H LEU 62 - HB3 LEU 365 far 5 90 5 - 5.6-11.1 H LEU 93 - HB3 LEU 65 far 0 100 0 - 6.3-10.3 H LEU 45 - HB3 LEU 65 far 0 71 0 - 7.8-9.9 H LEU 93 - HB3 LEU 365 far 0 100 0 - 9.9-14.7 Violated in 15 structures by 0.49 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 1 out of 7 assignments used, quality = 0.95: QE PHE 47 + HG LEU 65 OK 95 100 95 100 1.2-5.0 2397/2.1=96, 315/3.0=88, 2405/2.1=83, 317=78...(17) H GLU 67 - HG LEU 65 far 14 83 18 - 4.2-7.3 QE PHE 47 - HG LEU 365 lone 4 100 23 18 2.7-11.5 2310/2375=8, 2405/2.1=4, 209/5.4=2, 2381/3.0=2 H GLU 67 - HG LEU 365 far 0 83 0 - 5.7-11.3 HZ2 TRP 72 - HG LEU 65 far 0 100 0 - 7.6-12.2 HZ2 TRP 72 - HG LEU 365 far 0 100 0 - 7.9-15.3 H TRP 72 - HG LEU 65 far 0 78 0 - 9.8-14.3 Violated in 3 structures by 0.05 A. Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 2 out of 8 assignments used, quality = 0.96: H GLN 64 + HG LEU 65 OK 82 99 83 100 2.7-6.1 201/935=89, 2390/3.0=68, 208/5.0=53, 2389/3.0=49...(16) H LEU 62 + HG LEU 65 OK 79 90 88 100 3.0-6.1 887/2.1=83, 3.6/4144=80, ~2369=63, ~2356=49...(14) H GLN 64 - HG LEU 365 far 12 99 13 - 3.9-9.9 H LEU 62 - HG LEU 365 far 9 90 10 - 4.8-9.2 H LEU 93 - HG LEU 65 far 5 100 5 - 5.3-9.8 H LEU 45 - HG LEU 65 far 0 71 0 - 7.8-12.5 H LEU 93 - HG LEU 365 far 0 100 0 - 7.9-13.5 HE1 HIS 51 - HG LEU 65 far 0 78 0 - 9.6-15.8 Violated in 1 structures by 0.00 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.86: H LEU 65 + HG LEU 65 OK 86 89 98 100 1.5-4.3 935=89, 2400/2.1=77, 2408/2.1=74, 930/3.0=66...(12) H LEU 65 - HG LEU 365 far 0 89 0 - 5.3-11.0 HE ARG 44 - HG LEU 65 far 0 95 0 - 6.9-13.1 Violated in 1 structures by 0.00 A. Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 1 out of 12 assignments used, quality = 0.47: HA PHE 92 + QD1 LEU 65 OK 47 100 48 100 1.7-5.1 3230=95, 3.0/4286=40, 3.0/2401=37, 3232/4168=28...(20) HA GLN 91 - QD1 LEU 365 far 13 85 15 - 2.8-11.4 HA GLN 91 - QD1 LEU 65 far 6 85 8 - 3.4-6.5 HA PHE 92 - QD1 LEU 365 far 0 100 0 - 4.0-8.5 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 4.5-7.5 HA PRO 112 - QD1 LEU 365 far 0 98 0 - 5.7-8.7 HB3 SER 111 - QD1 LEU 365 far 0 100 0 - 8.2-11.6 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 8.6-10.8 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 8.6-10.8 HA GLN 71 - QD1 LEU 65 far 0 97 0 - 9.2-12.4 HA ARG 46 - QD1 LEU 365 far 0 99 0 - 9.3-16.2 HA GLN 105 - QD1 LEU 65 far 0 92 0 - 9.3-14.5 Violated in 9 structures by 0.48 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 0 out of 6 assignments used, quality = 0.00: QD PHE 92 + QD1 LEU 65 poor 18 92 20 - 2.0-5.4 QD PHE 92 + QD1 LEU 365 far 0 92 0 - 4.4-6.9 HE22 GLN 59 + QD1 LEU 365 far 0 85 0 - 5.2-10.4 H LEU 96 + QD1 LEU 65 far 0 100 0 - 5.8-8.6 H LEU 96 + QD1 LEU 365 far 0 100 0 - 6.5-12.1 HE22 GLN 59 + QD1 LEU 65 far 0 85 0 - 7.2-10.4 Violated in 15 structures by 0.52 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 4.70 A increased from 3.76 A): 1 out of 6 assignments used, quality = 0.92: QD PHE 50 + QD1 LEU 65 OK 92 100 93 100 1.4-4.2 284=100, 281/2.1=98, 283/2.1=96, 278/4168=71...(22) QE PHE 92 - QD1 LEU 65 far 8 76 10 - 4.0-6.9 QE PHE 92 - QD1 LEU 365 far 2 76 3 - 3.8-8.0 QD PHE 50 - QD1 LEU 365 far 0 100 0 - 5.5-8.4 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 6.3-11.4 HD2 HIS 51 - QD1 LEU 365 far 0 97 0 - 9.8-13.5 Violated in 0 structures by 0.00 A. Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.92: QE PHE 47 + QD1 LEU 65 OK 92 100 93 100 1.6-4.0 318=80, 317/2.1=77, 2.2/292=69, 315/3.1=59...(18) QE PHE 47 - QD1 LEU 365 far 15 100 15 - 1.6-8.8 H GLU 67 - QD1 LEU 65 far 12 83 15 - 3.6-7.1 H GLU 67 - QD1 LEU 365 far 0 83 0 - 5.0-8.2 HZ2 TRP 72 - QD1 LEU 365 far 0 100 0 - 5.7-12.5 HZ2 TRP 72 - QD1 LEU 65 far 0 100 0 - 6.8-10.4 H TRP 72 - QD1 LEU 65 far 0 78 0 - 8.6-11.6 H TRP 72 - QD1 LEU 365 far 0 78 0 - 9.4-14.4 Violated in 10 structures by 0.14 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.96 A increased from 4.18 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + QD1 LEU 65 OK 96 98 98 100 2.0-4.9 304=98, 2.2/2397=92, 303/2.1=89, 302/3.1=76...(18) QD PHE 47 - QD1 LEU 365 far 12 98 13 - 3.6-9.3 HE21 GLN 105 - QD1 LEU 65 far 0 100 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 2 out of 9 assignments used, quality = 0.92: H LEU 62 + QD1 LEU 65 OK 79 90 88 100 1.7-4.7 887=71, 3.0/2368=48, ~2369=41, 3.6/1598=40...(22) H GLN 64 + QD1 LEU 65 OK 64 99 65 100 1.9-5.1 201/936=65, 2390/3.1=41, 208/946=39, 180/906=31...(21) H LEU 93 - QD1 LEU 65 far 15 100 15 - 4.1-7.5 H LEU 62 - QD1 LEU 365 far 14 90 15 - 3.2-7.0 H GLN 64 - QD1 LEU 365 lone 4 99 23 19 3.3-6.8 180/906=12, 7.4/4281=6, 2407/2.1=2 H LEU 93 - QD1 LEU 365 far 0 100 0 - 6.1-10.5 H LEU 45 - QD1 LEU 65 far 0 71 0 - 7.5-10.3 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 7.8-13.0 H LEU 45 - QD1 LEU 365 far 0 71 0 - 9.9-15.2 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.86: H LEU 65 + QD1 LEU 65 OK 86 89 98 100 1.7-4.1 936=88, 2408/2.1=68, 935/2.1=66, 930/3.1=58...(17) H LEU 65 - QD1 LEU 365 far 4 89 5 - 3.9-7.4 HE ARG 44 - QD1 LEU 65 far 0 95 0 - 5.8-10.7 HE ARG 44 - QD1 LEU 365 far 0 95 0 - 9.0-13.0 Violated in 1 structures by 0.01 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.40 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.97: H PHE 92 + QD1 LEU 65 OK 97 99 98 100 1.5-4.6 3.0/2394=81, 1170=72, 4.0/4286=54, 1171/2.1=53...(21) H PHE 92 - QD1 LEU 365 far 12 99 13 - 3.3-8.8 Violated in 2 structures by 0.01 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 1 out of 6 assignments used, quality = 0.23: QD PHE 92 + QD2 LEU 65 OK 23 92 25 99 3.1-6.0 ~4286=43, 2.4/2360=41, 3.7/3229=38, 4.5/1171=32...(17) H LEU 96 - QD2 LEU 65 far 2 100 3 - 4.0-9.2 QD PHE 92 - QD2 LEU 365 far 2 92 3 - 4.2-8.4 HE22 GLN 59 - QD2 LEU 365 far 0 85 0 - 5.0-10.3 HE22 GLN 59 - QD2 LEU 65 far 0 85 0 - 6.9-10.1 H LEU 96 - QD2 LEU 365 far 0 100 0 - 7.4-12.4 Violated in 16 structures by 0.82 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.4-3.8 281=100, 283/2.1=77, 284/2.1=76, 2.2/272=55...(20) QE PHE 92 - QD2 LEU 65 far 2 76 3 - 4.0-7.4 QE PHE 92 - QD2 LEU 365 far 2 76 3 - 4.1-8.9 QD PHE 50 - QD2 LEU 365 far 0 100 0 - 4.7-9.1 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 5.4-9.5 HD2 HIS 51 - QD2 LEU 365 far 0 97 0 - 8.7-14.2 Violated in 1 structures by 0.01 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 4.37 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 47 + QD2 LEU 65 OK 96 98 98 100 2.6-4.3 303=98, 2.2/2405=62, 302/3.1=62, 2398/2.1=60...(19) QD PHE 47 - QD2 LEU 365 far 12 98 13 - 3.9-10.0 HE21 GLN 105 - QD2 LEU 65 far 0 100 0 - 8.5-13.6 Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 4.69 A increased from 3.75 A): 1 out of 7 assignments used, quality = 0.97: QE PHE 47 + QD2 LEU 65 OK 97 100 98 100 1.6-4.6 317/2.1=92, 2397/2.1=88, 2.2/291=85, 2.2/303=84...(21) H GLU 67 - QD2 LEU 65 poor 19 83 23 - 3.2-6.9 QE PHE 47 - QD2 LEU 365 poor 5 100 25 20 2.7-9.1 2310/2374=8, 319=5, 2391/2.1=3, 209/947=2...(6) H GLU 67 - QD2 LEU 365 far 4 83 5 - 4.0-9.5 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 6.2-11.3 HZ2 TRP 72 - QD2 LEU 365 far 0 100 0 - 7.4-13.2 H TRP 72 - QD2 LEU 65 far 0 78 0 - 9.2-12.6 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 3 out of 10 assignments used, quality = 0.98: H ALA 63 + QD2 LEU 65 OK 94 95 100 100 1.7-5.5 3.6/2369=82, 202/937=72, 906/2.1=59, 6.2/1597=43...(12) H HIS 51 + QD2 LEU 65 OK 59 90 65 100 3.8-6.8 4.5/281=80, 4.5/779=67, 4.6/2370=66, 4.6/2014=63...(8) H ALA 63 + QD2 LEU 365 OK 23 95 58 42 1.9-6.8 906/2.1=23, 5.1/2374=18, 76/272=3, 176/2407=3 H GLU 90 - QD2 LEU 65 far 7 99 8 - 4.5-8.2 H HIS 51 - QD2 LEU 365 far 0 90 0 - 6.3-12.2 H ALA 117 - QD2 LEU 365 far 0 85 0 - 6.4-13.3 H GLU 90 - QD2 LEU 365 far 0 99 0 - 6.6-11.0 H ALA 117 - QD2 LEU 65 far 0 85 0 - 8.4-11.9 H THR 56 - QD2 LEU 365 far 0 71 0 - 9.2-14.3 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 2 out of 9 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 100 100 100 100 1.5-4.8 181/2408=81, 2390/3.1=59, 208/947=51, 2389/3.1=43...(21) H LEU 62 + QD2 LEU 65 OK 98 98 100 100 2.3-4.9 887/2.1=86, 3.0/2369=85, 882/1597=70, 4.4/2374=45...(19) H LEU 93 - QD2 LEU 65 far 17 100 18 - 4.4-7.9 H LEU 62 - QD2 LEU 365 poor 8 98 28 31 2.4-7.3 4.4/2374=19, 176/2406=8, 1726/1711=3, 3242/3229=3 H GLN 64 - QD2 LEU 365 poor 7 100 33 21 2.8-8.2 7.4/2374=9, 180/2406=8, 2399/2.1=3, 80/281=1 H LEU 93 - QD2 LEU 365 far 0 100 0 - 7.2-11.2 H LEU 45 - QD2 LEU 65 far 0 87 0 - 7.5-10.9 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 8.0-11.8 H LEU 45 - QD2 LEU 365 far 0 87 0 - 9.9-16.2 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 1.1-3.6 937=88, 2400/2.1=75, 935/2.1=70, 930/3.1=61...(13) H LEU 65 - QD2 LEU 365 far 9 89 10 - 3.2-9.0 HE ARG 44 - QD2 LEU 65 far 0 95 0 - 6.9-11.3 HE ARG 44 - QD2 LEU 365 far 0 95 0 - 9.0-13.8 Violated in 0 structures by 0.00 A. Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 2.6-5.6 1171=99, 2401/2.1=96, 413/1153=76, 3.0/3229=75...(20) H PHE 92 - QD2 LEU 365 far 5 99 5 - 5.6-9.3 Violated in 3 structures by 0.01 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 8 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 1.9-2.1 2.1=100 QB ARG 66 - QG ARG 366 far 15 100 15 - 1.5-8.1 HG2 GLN 91 - QG ARG 366 far 6 83 8 - 2.1-8.6 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 4.0-8.5 HB2 LYS 80 - QG ARG 366 far 0 92 0 - 7.0-13.5 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 8.1-15.3 HB3 PRO 109 - QG ARG 66 far 0 63 0 - 9.3-16.7 HB3 PRO 109 - QG ARG 366 far 0 63 0 - 9.7-18.0 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 4 assignments used, quality = 0.96: QG2 VAL 88 + QG ARG 66 OK 92 100 93 100 1.4-4.5 4234/3.4=75, 3145/2.1=71, 3144=65, 944/942=45...(19) QG2 VAL 88 + QG ARG 366 OK 47 100 55 86 1.3-6.9 3144=33, 2425/2.1=23, 2.1/4198=20, 3150/2.5=19...(14) ?HB3 LEU 73 - QG ARG 366 far 2 99 3 - 4.2-9.9 Violated in 0 structures by 0.00 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.47 A increased from 4.60 A): 2 out of 9 assignments used, quality = 0.95: QG1 VAL 88 + QG ARG 66 OK 90 100 90 100 2.3-6.1 2430/3.4=72, ~4234=69, 4199/2.1=69, ~3145=66...(22) QG1 VAL 88 + QG ARG 366 OK 52 100 55 94 0.9-7.4 2.1/2411=33, 4199/2.1=31, 4198=24, ~2425=23...(16) QD2 LEU 86 - QG ARG 366 poor 8 92 25 33 4.2-10.3 7.2/2411=13, 3049/2413=10, 7.2/4198=10, 8.6/2413=1...(6) ?HB3 LEU 73 - QG ARG 366 far 5 100 5 - 4.2-9.9 QD2 LEU 86 - QG ARG 66 far 0 92 0 - 6.1-9.9 QG2 VAL 77 - QG ARG 366 far 0 85 0 - 7.4-15.0 QG1 VAL 77 - QG ARG 366 far 0 100 0 - 8.1-13.2 QD2 LEU 118 - QG ARG 66 far 0 97 0 - 9.4-16.1 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): 4 out of 11 assignments used, quality = 0.98: QD1 LEU 65 + QG ARG 66 OK 92 100 93 100 1.5-5.9 4283=87, 946/942=81, 2431/3.4=48, 936/6.9=44...(17) QD1 LEU 87 + QG ARG 66 OK 43 96 50 90 3.7-7.2 ~4226=49, 2431/3.4=39, 6.6/2411=30, 2427/2.1=28...(6) QD1 LEU 65 + QG ARG 366 OK 36 100 68 53 2.6-5.9 4282/4198=29, 2427/2.1=14, 4283=12, 4285/2.5=6 QD1 LEU 87 + QG ARG 366 OK 35 96 65 56 2.3-6.3 2427/2.1=18, 6.6/2411=15, 6.6/2412=13, ~4226=10...(9) QD1 LEU 84 - QG ARG 366 poor 13 96 23 62 4.5-8.0 ~4248=56, 957/4.4=10, 6.2/2418=1, 8.6/2412=1 QD2 LEU 89 - QG ARG 366 poor 6 93 23 30 4.3-11.1 6.5/2411=16, 6.5/2412=13, 4.7/1137=3 ?HB3 LEU 73 - QG ARG 366 far 5 96 5 - 4.2-9.9 QD2 LEU 89 - QG ARG 66 far 5 93 5 - 4.6-10.5 QD1 LEU 84 - QG ARG 66 far 0 96 0 - 5.8-8.8 QD2 LEU 45 - QG ARG 366 far 0 78 0 - 6.5-14.1 Violated in 0 structures by 0.00 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HB3 PHE 47 - QG ARG 366 far 15 99 15 - 1.9-10.8 HD3 ARG 66 - QG ARG 366 far 10 100 10 - 3.4-10.9 HB3 PHE 92 - QG ARG 66 far 0 97 0 - 5.8-11.6 HB3 PHE 92 - QG ARG 366 far 0 97 0 - 5.9-11.2 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 6.4-9.0 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 8 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 HA CYS 69 - QG ARG 366 far 11 73 15 - 1.8-10.0 HD2 ARG 66 - QG ARG 366 far 7 100 8 - 3.1-10.5 HB2 PHE 92 - QG ARG 366 far 0 97 0 - 5.5-12.6 HA CYS 69 - QG ARG 66 far 0 73 0 - 6.2-8.4 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 6.5-11.7 HB2 CYS 49 - QG ARG 366 far 0 97 0 - 7.4-15.3 HE2 LYS 80 - QG ARG 366 far 0 97 0 - 9.8-16.7 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 13 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 2.4-3.6 3.4=100 HA LEU 62 + QG ARG 66 OK 22 78 35 82 3.0-8.1 2368/4283=26, 2369/6.7=22, 203/6.9=21, 4.8/2418=19...(11) HA ARG 66 - QG ARG 366 far 10 100 10 - 3.3-7.9 HD3 PRO 112 - QG ARG 66 far 2 100 3 - 3.7-11.4 HD3 PRO 112 - QG ARG 366 far 0 100 0 - 4.6-12.7 HA LEU 62 - QG ARG 366 far 0 78 0 - 5.0-8.9 HA GLU 113 - QG ARG 66 far 0 100 0 - 5.7-13.1 HA LYS 80 - QG ARG 366 far 0 95 0 - 6.5-13.4 HA GLU 113 - QG ARG 366 far 0 100 0 - 6.9-13.4 HA3 GLY 94 - QG ARG 366 far 0 92 0 - 9.0-14.5 HA LYS 80 - QG ARG 66 far 0 95 0 - 9.1-14.0 HA2 GLY 110 - QG ARG 366 far 0 90 0 - 9.4-18.6 HA2 GLY 110 - QG ARG 66 far 0 90 0 - 9.7-17.5 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 9 assignments used, quality = 0.92: HA ALA 63 + QG ARG 66 OK 81 100 90 90 2.0-5.9 2319/942=59, 2422/2.5=39, 2421/2.5=34, 9.0/4283=15...(8) HA GLN 64 + QG ARG 66 OK 59 76 83 95 2.6-6.2 214/4.5=62, 213/942=46, 6.5/4283=34, 2421/2.5=28...(9) HA ALA 63 - QG ARG 366 far 10 100 10 - 4.1-9.7 HA GLU 85 - QG ARG 66 far 6 73 8 - 4.6-9.2 HA GLU 85 - QG ARG 366 lone 5 73 45 15 1.4-9.2 3151/2411=7, 8.7/2413=3, 6.2/2413=2, 6.6/2412=2 HA GLN 64 - QG ARG 366 far 0 76 0 - 6.7-10.5 HA GLU 114 - QG ARG 66 far 0 97 0 - 8.9-16.8 HA TYR 52 - QG ARG 66 far 0 100 0 - 9.6-14.6 HA GLU 114 - QG ARG 366 far 0 97 0 - 9.9-17.1 Violated in 2 structures by 0.03 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 2.0-3.3 3.2=100 QB ARG 66 - HD3 ARG 366 far 7 100 8 - 1.8-10.6 HG2 GLN 91 - HD3 ARG 366 far 4 83 5 - 2.9-10.0 HG2 GLN 91 - HD3 ARG 66 far 0 83 0 - 4.2-10.7 HB2 LYS 80 - HD2 ARG 378 far 0 60 0 - 6.2-15.8 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 7.8-11.3 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 8.5-18.7 HB2 LYS 80 - HD3 ARG 366 far 0 92 0 - 8.5-16.1 HB3 PRO 109 - HD3 ARG 66 far 0 63 0 - 8.6-20.1 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 19 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 2 100 3 - 3.4-10.9 QB ALA 43 - HD3 ARG 366 far 2 90 3 - 4.0-12.4 HG2 LYS 80 - HD2 ARG 378 far 0 35 0 - 4.6-18.6 QG ARG 48 - HD3 ARG 366 far 0 71 0 - 5.0-14.1 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 5.2-9.8 QG ARG 74 - HD3 ARG 366 far 0 99 0 - 5.8-13.6 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 6.4-11.2 QB ALA 95 - HD3 ARG 66 far 0 85 0 - 7.5-11.8 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 7.7-12.0 QB ALA 95 - HD3 ARG 366 far 0 85 0 - 7.7-12.0 QB ALA 43 - HD2 ARG 78 far 0 58 0 - 8.3-14.7 QG ARG 74 - HD2 ARG 378 far 0 68 0 - 8.5-12.5 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.4-13.2 HG LEU 45 - HD3 ARG 366 far 0 78 0 - 9.4-19.6 HG2 LYS 80 - HD3 ARG 66 far 0 60 0 - 9.6-19.5 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): 2 out of 11 assignments used, quality = 0.85: HA ALA 63 + HD3 ARG 66 OK 66 100 75 89 2.0-6.1 2422/1.8=51, 2319/2439=50, 2418/2.5=46, 205/8.9=7 HA GLN 64 + HD3 ARG 66 OK 54 87 68 93 2.0-7.4 214/2434=55, 213/2439=43, 2418/2.5=34, 2422/1.8=32...(7) HA ALA 63 - HD3 ARG 366 far 10 100 10 - 3.1-11.1 HA GLU 85 - HD3 ARG 66 far 6 60 10 - 4.2-11.5 HA GLU 85 - HD3 ARG 366 lone 1 60 43 5 1.9-11.8 2418/2.5=3 HA GLN 64 - HD3 ARG 366 far 0 87 0 - 6.2-12.3 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 6.2-9.3 HA ARG 74 - HD2 ARG 378 far 0 34 0 - 7.4-11.7 HA GLU 114 - HD3 ARG 66 far 0 92 0 - 8.4-19.9 HA ARG 74 - HD3 ARG 366 far 0 57 0 - 8.9-14.0 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 9.7-14.3 Violated in 5 structures by 0.10 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 5.43 A increased from 4.82 A): 2 out of 10 assignments used, quality = 0.89: HA ALA 63 + HD2 ARG 66 OK 78 100 90 87 1.7-5.6 2319/940=50, 2418/2.5=45, 2421/1.8=44, 4.8/1290=10 HA GLN 64 + HD2 ARG 66 OK 49 87 60 94 2.3-6.1 214/949=58, 213/2441=40, 2421/1.8=36, 2418/2.5=33...(8) HA ALA 63 - HD2 ARG 366 far 12 100 13 - 3.7-11.2 HA GLU 85 - HD2 ARG 66 far 5 60 8 - 4.5-11.2 HA GLU 85 - HD2 ARG 366 lone 1 60 43 4 1.6-12.4 2418/2.5=3 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 6.2-9.3 HA GLN 64 - HD2 ARG 366 far 0 87 0 - 6.5-11.8 HA ARG 74 - HD2 ARG 378 far 0 32 0 - 7.4-11.7 HA GLU 114 - HD2 ARG 66 far 0 92 0 - 9.0-20.1 HA ARG 74 - HD2 ARG 366 far 0 57 0 - 9.3-15.4 Violated in 3 structures by 0.06 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 10 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 1.9-3.1 3.2=100 QB ARG 66 - HD2 ARG 366 far 10 100 10 - 1.8-10.4 HG2 GLN 91 - HD2 ARG 366 far 6 83 8 - 1.8-10.8 HG2 GLN 91 - HD2 ARG 66 far 0 83 0 - 5.3-11.2 HB2 LYS 80 - HD2 ARG 378 far 0 57 0 - 6.2-15.8 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 7.8-11.3 HB3 PRO 109 - HD2 ARG 366 far 0 63 0 - 9.0-20.6 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 9.4-18.3 HB2 LYS 80 - HD2 ARG 366 far 0 92 0 - 9.7-16.3 HB3 PRO 109 - HD2 ARG 66 far 0 63 0 - 10.0-20.0 Violated in 1 structures by 0.00 A. Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 1 out of 20 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 66 - HD2 ARG 366 far 7 100 8 - 3.1-10.5 QG ARG 48 - HD2 ARG 366 far 0 71 0 - 3.9-14.2 HG2 LYS 80 - HD2 ARG 378 far 0 34 0 - 4.6-18.6 QB ALA 43 - HD2 ARG 366 far 0 90 0 - 5.0-12.8 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 5.2-9.8 QG ARG 74 - HD2 ARG 366 far 0 99 0 - 6.1-13.8 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 6.4-11.2 QB ALA 95 - HD2 ARG 366 far 0 85 0 - 7.3-12.1 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 7.8-12.1 QB ALA 95 - HD2 ARG 66 far 0 85 0 - 8.0-11.8 QB ALA 43 - HD2 ARG 78 far 0 56 0 - 8.3-14.7 QG ARG 74 - HD2 ARG 378 far 0 66 0 - 8.5-12.5 HG2 LYS 80 - HD2 ARG 66 far 0 60 0 - 8.6-19.6 HG LEU 45 - HD2 ARG 366 far 0 78 0 - 8.7-19.2 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 8.9-13.6 QG ARG 48 - HD2 ARG 66 far 0 71 0 - 9.7-15.1 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 5 assignments used, quality = 0.98: QG2 VAL 88 + QB ARG 66 OK 97 100 98 100 1.5-3.4 4234/2.5=78, 3145=72, 2.1/4199=49, 944/941=42...(20) QG2 VAL 88 + QB ARG 366 OK 39 100 48 81 1.3-6.1 2.1/4199=23, 3145=22, 2411/2.1=20, 3150/3.2=13...(15) QG1 VAL 119 - QB ARG 66 far 0 78 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 4.58 A increased from 3.86 A): 2 out of 9 assignments used, quality = 0.89: QG1 VAL 88 + QB ARG 66 OK 82 100 83 100 1.8-4.5 2.1/3145=71, 4199=63, ~4234=63, 2430/2.5=59...(23) QG1 VAL 88 + QB ARG 366 OK 37 100 40 94 1.6-7.0 4199=29, 4198/2.1=26, 2.1/2425=26, ~2411=19...(18) ?HB3 LEU 73 - QB ARG 366 far 5 100 5 - 4.1-9.5 QD2 LEU 86 - QB ARG 366 far 2 92 3 - 4.6-9.1 QD2 LEU 86 - QB ARG 66 far 0 92 0 - 5.6-8.7 QG2 VAL 77 - QB ARG 366 far 0 85 0 - 7.7-14.2 QG1 VAL 77 - QB ARG 366 far 0 100 0 - 8.3-12.2 QD2 LEU 118 - QB ARG 66 far 0 97 0 - 9.3-15.5 Violated in 5 structures by 0.12 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 4 out of 12 assignments used, quality = 0.90: QD1 LEU 65 + QB ARG 66 OK 62 100 63 100 2.4-5.7 4283/2.1=70, 946/941=66, 2431/2.5=42, ~947=35...(15) QD1 LEU 87 + QB ARG 66 OK 48 96 60 84 2.5-6.0 ~4226=39, 2431/2.5=34, 6.6/3145=21, 5.0/2448=19...(8) QD1 LEU 87 + QB ARG 366 OK 32 96 73 47 1.6-4.6 5.0/2448=13, 6.6/4199=8, 6.6/2425=8, ~4226=8...(8) QD1 LEU 65 + QB ARG 366 OK 25 100 48 54 3.5-6.2 4282/4199=43, 4283/2.1=9, 4285/3.2=4, 1123/2448=3 ?HB3 LEU 73 - QB ARG 366 far 5 96 5 - 4.1-9.5 QD1 LEU 84 - QB ARG 366 far 2 96 3 - 4.3-7.8 QD1 LEU 84 - QB ARG 66 far 0 96 0 - 5.0-7.9 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 5.2-9.5 QD2 LEU 89 - QB ARG 366 far 0 93 0 - 5.6-10.7 QD2 LEU 45 - QB ARG 366 far 0 78 0 - 7.7-14.2 QD2 LEU 45 - QB ARG 66 far 0 78 0 - 10.0-13.0 Violated in 2 structures by 0.04 A. Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-3.3 3.2=100 HD3 ARG 66 - QB ARG 366 far 10 100 10 - 1.8-10.6 HB3 PHE 47 - QB ARG 366 far 2 99 3 - 3.3-10.7 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 5.2-10.6 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 6.0-8.6 HB3 PHE 92 - QB ARG 366 far 0 97 0 - 6.5-10.5 Violated in 0 structures by 0.00 A. Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.92: QG2 VAL 88 + HA ARG 66 OK 92 100 93 100 1.2-3.8 4234=99, 3145/2.5=49, 944/3.0=35, 2.1/2430=30...(23) QG2 VAL 88 - HA ARG 366 far 12 100 13 - 1.8-7.8 QG1 VAL 119 - HA GLU 413 far 0 38 0 - 5.4-12.9 QG2 VAL 88 - HA GLU 113 far 0 57 0 - 5.9-9.7 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 6.0-7.8 QG2 VAL 88 - HA GLU 413 far 0 57 0 - 7.6-11.4 Violated in 1 structures by 0.02 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 5.10 A increased from 4.08 A): 1 out of 20 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 1.5-5.2 2.1/2429=100, 4199/2.5=67, 945/3.0=56, ~3145=56...(25) QG1 VAL 88 - HA ARG 366 poor 20 100 20 - 3.0-8.7 QG1 VAL 88 - HA GLU 113 far 9 58 15 - 4.7-7.8 QD2 LEU 86 - HA ARG 66 far 2 92 3 - 5.2-8.6 QD1 LEU 118 - HA GLU 413 far 1 31 3 - 5.3-16.1 HB3 LEU 96 - HA GLU 413 far 0 48 0 - 5.7-13.4 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 5.8-7.1 QG1 VAL 88 - HA GLU 413 far 0 58 0 - 5.8-9.2 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 6.6-8.6 QD2 LEU 118 - HA GLU 413 far 0 53 0 - 6.7-16.3 HB3 LEU 96 - HA GLU 113 far 0 48 0 - 6.8-13.6 QD2 LEU 86 - HA ARG 366 far 0 92 0 - 7.0-10.0 QD1 ILE 100 - HA GLU 113 far 0 34 0 - 8.3-11.9 QD2 LEU 86 - HA GLU 113 far 0 48 0 - 9.0-14.0 QG2 VAL 77 - HA ARG 366 far 0 85 0 - 9.2-16.3 QD1 ILE 100 - HA GLU 413 far 0 34 0 - 9.2-12.0 QG1 VAL 77 - HA ARG 366 far 0 100 0 - 9.6-14.1 QD2 LEU 86 - HA GLU 413 far 0 48 0 - 10.0-17.2 Violated in 6 structures by 0.04 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 2 out of 16 assignments used, quality = 0.72: QD1 LEU 65 + HA ARG 66 OK 52 100 53 98 2.4-5.6 946/3.0=56, 4283/3.4=46, ~947=31, 2368=30...(16) QD1 LEU 87 + HA ARG 66 OK 42 96 48 92 2.9-5.5 2.1/4226=56, 2560/2541=25, 4273=25, 6.6/4234=22...(11) QD1 LEU 87 - HA ARG 366 far 10 96 10 - 3.6-6.2 QD2 LEU 89 - HA GLU 413 far 2 49 5 - 3.4-14.5 QD1 LEU 65 - HA ARG 366 far 0 100 0 - 4.8-8.0 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.3-7.2 QD1 LEU 65 - HA GLU 413 far 0 58 0 - 5.4-8.3 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 5.6-9.6 QD1 LEU 84 - HA ARG 66 far 0 96 0 - 5.6-9.1 QD1 LEU 84 - HA ARG 366 far 0 96 0 - 5.7-8.9 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 5.8-9.2 QD2 LEU 89 - HA ARG 366 far 0 93 0 - 6.7-12.1 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 8.8-13.0 QD2 LEU 45 - HA ARG 66 far 0 78 0 - 9.5-13.1 Violated in 4 structures by 0.06 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 2 out of 8 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 1.2-3.9 4.5=100 QE PHE 47 + QG ARG 66 OK 27 87 33 96 3.8-6.7 318/4283=48, 316/3144=30, 2383/7.2=29, 315/7.2=28...(11) QE PHE 47 - QG ARG 366 poor 16 87 40 47 1.6-6.5 316/3144=15, 2762/2412=9, 318/4283=7, 2436/2.5=6...(9) HH2 TRP 72 - QG ARG 366 lone 7 97 45 15 2.8-7.9 2438/3.3=4, 3095/2413=4, 2437/2.1=2, 2436/2.5=2 HZ2 TRP 72 - QG ARG 366 lone 3 78 28 15 2.4-9.6 138/6.1=5, ~2438=2, 3095/2413=2, ~2437=2...(7) H GLU 67 - QG ARG 366 far 2 100 3 - 4.9-8.4 HH2 TRP 72 - QG ARG 66 far 0 97 0 - 5.6-8.5 HZ2 TRP 72 - QG ARG 66 far 0 78 0 - 5.6-10.5 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 2 assignments used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 2 89 3 - 5.3-12.1 HE22 GLN 64 + HD3 ARG 366 far 0 89 0 - 9.2-16.2 Violated in 20 structures by 4.23 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 7 assignments used, quality = 0.93: H GLU 67 + HD3 ARG 66 OK 93 98 95 100 1.3-5.3 952/3.2=95, 953/2.5=93, 949/1.8=88, 6.0=75...(15) QE PHE 47 - HD3 ARG 366 poor 7 63 38 28 2.0-9.2 2432/2.5=8, 2436/1.8=8, 2437/3.2=6, 308=4...(6) QE PHE 47 - HD3 ARG 66 far 6 63 10 - 4.7-8.3 HH2 TRP 72 - HD3 ARG 366 lone 3 100 25 13 3.3-8.4 2432/2.5=3, 2438/4.7=3, 2436/1.8=3, 2437/3.2=2 HH2 TRP 72 - HD3 ARG 66 far 2 100 3 - 5.8-10.9 H GLU 67 - HD3 ARG 366 far 2 98 3 - 5.3-11.4 HH2 TRP 72 - HD2 ARG 78 far 0 71 0 - 7.9-13.1 Violated in 5 structures by 0.08 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 4 89 5 - 4.8-11.6 HE22 GLN 64 + HD2 ARG 366 far 0 89 0 - 8.8-15.2 Violated in 20 structures by 3.85 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 10 assignments used, quality = 0.95: H GLU 67 + HD2 ARG 66 OK 95 100 95 100 1.4-5.0 952/3.2=96, 953/2.5=95, 949=87, 3.6/184=75...(18) QE PHE 47 - HD2 ARG 366 poor 11 76 40 35 1.7-8.8 316/3150=14, 2432/2.5=9, 2437/3.2=6, 308/1.8=5...(6) HZ2 TRP 72 - HD2 ARG 366 far 8 65 13 - 3.5-10.2 QE PHE 47 - HD2 ARG 66 far 8 76 10 - 5.5-8.2 H GLU 67 - HD2 ARG 366 far 7 100 8 - 5.3-10.7 HH2 TRP 72 - HD2 ARG 366 lone 4 99 28 13 3.5-8.6 2432/2.5=4, 2438/4.7=3, 2434/1.8=3, 2437/3.2=2 HZ2 TRP 72 - HD2 ARG 66 far 0 65 0 - 7.0-12.4 HH2 TRP 72 - HD2 ARG 66 far 0 99 0 - 7.0-10.2 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 7.5-13.0 HH2 TRP 72 - HD2 ARG 78 far 0 66 0 - 7.9-13.1 Violated in 3 structures by 0.04 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 8 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 1.8-3.6 3.8=100 HZ2 TRP 72 - QB ARG 366 poor 16 65 25 - 2.4-9.8 QE PHE 47 - QB ARG 366 poor 7 76 28 34 2.1-6.9 316/2425=8, 2762/4199=6, 3154/3139=5, 2432/2.1=5...(9) QE PHE 47 - QB ARG 66 far 6 76 8 - 2.6-5.9 HH2 TRP 72 - QB ARG 366 lone 3 99 25 11 1.7-7.7 3095/2427=3, 2438/2.5=3, 2432/2.1=2, 2436/3.2=1 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 4.3-7.5 HZ2 TRP 72 - QB ARG 66 far 0 65 0 - 4.7-8.6 H GLU 67 - QB ARG 366 far 0 100 0 - 5.3-8.1 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 12 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 58 76 80 96 1.7-4.4 316/4234=40, 2.2/103=31, 311/2541=30, 2383/6.1=26...(13) HZ2 TRP 72 - HA ARG 366 poor 18 65 28 - 2.5-12.5 QE PHE 47 - HA ARG 366 poor 17 76 23 - 3.7-9.8 HH2 TRP 72 - HA ARG 366 poor 9 99 25 34 2.7-10.3 3090/4226=15, 3090/4226=6, 203/4248=5, 3095/4273=4...(9) HH2 TRP 72 - HA ARG 66 far 5 99 5 - 4.6-6.9 HZ2 TRP 72 - HA ARG 66 far 5 65 8 - 4.1-8.3 H GLU 67 - HA ARG 366 far 0 100 0 - 6.6-10.8 QE PHE 47 - HA GLU 413 far 0 37 0 - 8.3-12.5 H GLU 67 - HA GLU 113 far 0 57 0 - 8.5-15.9 H GLU 67 - HA GLU 413 far 0 57 0 - 8.5-15.2 QE PHE 47 - HA GLU 113 far 0 37 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 1 out of 6 assignments used, quality = 0.92: H ARG 66 + HD3 ARG 66 OK 92 100 93 100 1.5-5.3 941/3.2=91, 942/2.5=90, 940/1.8=83, 3.0/1292=56...(13) H ARG 66 - HD3 ARG 366 far 7 100 8 - 3.8-10.5 H GLU 81 - HD2 ARG 78 far 0 39 0 - 6.8-11.0 H GLU 81 - HD3 ARG 366 far 0 65 0 - 7.9-15.1 H GLU 81 - HD3 ARG 66 far 0 65 0 - 8.4-18.4 H GLU 81 - HD2 ARG 378 far 0 39 0 - 8.7-19.3 Violated in 3 structures by 0.06 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 9 57 48 33 2.5-10.6 2448/3.2=23, ~3139=8, 4.0/2808=5 H VAL 88 - HD3 ARG 66 far 6 57 10 - 3.9-9.5 Violated in 8 structures by 0.87 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 6 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 1.7-4.7 941/3.2=92, 942/2.5=91, 940=85, 2439/1.8=84...(16) H ARG 66 - HD2 ARG 366 far 12 97 13 - 3.5-10.0 H GLU 81 - HD2 ARG 78 far 0 46 0 - 6.8-11.0 H GLU 81 - HD2 ARG 366 far 0 78 0 - 8.5-15.9 H GLU 81 - HD2 ARG 378 far 0 46 0 - 8.7-19.3 H GLU 81 - HD2 ARG 66 far 0 78 0 - 8.9-17.7 Violated in 2 structures by 0.01 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 4 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 1.3-4.0 4.3=100 H ARG 66 - QG ARG 366 far 5 97 5 - 4.4-8.5 H GLU 81 - QG ARG 66 far 0 78 0 - 6.5-15.8 H GLU 81 - QG ARG 366 far 0 78 0 - 7.3-12.7 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 6 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.5-2.9 3.0=100 H ARG 66 - HA ARG 366 far 0 97 0 - 5.1-10.0 H ARG 66 - HA GLU 113 far 0 53 0 - 6.2-13.1 H ARG 66 - HA GLU 413 far 0 53 0 - 7.2-12.3 H GLU 81 - HA ARG 66 far 0 78 0 - 8.2-15.4 H GLU 81 - HA ARG 366 far 0 78 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.35 A increased from 4.09 A): 3 out of 12 assignments used, quality = 0.78: H LEU 68 + HA ARG 66 OK 48 99 50 98 3.1-5.2 963/3.6=67, 973/5.3=40, 959/4158=31, 6.5=31...(12) H ALA 116 + HA GLU 113 OK 47 48 98 99 3.1-4.4 2.9/1623=51, 565/567=50, 975=49, 544/2.9=42...(13) H LEU 89 + HA ARG 66 OK 20 95 25 86 3.3-7.0 4.1/4234=65, 3166/2430=41, 7.6/4226=15, 4.5/586=10...(6) H ALA 116 - HA GLU 413 far 1 48 3 - 4.2-14.2 H LEU 89 - HA ARG 366 far 0 95 0 - 4.7-10.2 H LEU 68 - HA ARG 366 far 0 99 0 - 7.3-11.4 H LEU 89 - HA GLU 413 far 0 50 0 - 7.6-14.8 H LEU 89 - HA GLU 113 far 0 50 0 - 7.8-10.3 H LEU 68 - HA GLU 413 far 0 55 0 - 9.4-16.3 H ALA 116 - HA ARG 66 far 0 92 0 - 9.6-15.2 H GLN 101 - HA GLU 413 far 0 35 0 - 9.6-16.7 H LEU 68 - HA GLU 113 far 0 55 0 - 9.9-16.8 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 0 97 0 - 4.1-7.6 H GLU 81 - QB ARG 66 far 0 78 0 - 7.3-13.9 H GLU 81 - QB ARG 366 far 0 78 0 - 8.8-11.6 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 = 0.67: H VAL 88 + QB ARG 66 OK 49 57 93 92 2.8-5.5 4.0/3145=65, 4.0/4199=56, 3.0/3139=26, 5.0/2427=18...(6) H VAL 88 + QB ARG 366 OK 35 57 68 91 1.9-7.0 2440/3.2=77, 4.0/4199=25, 4.0/2425=24, 3.0/3139=16...(6) Violated in 0 structures by 0.00 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 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 85 - HG3 GLU 367 far 0 92 0 - 3.9-18.1 HG2 GLU 85 - HG3 GLU 67 far 0 92 0 - 7.9-17.3 HG2 GLU 114 - HG3 GLU 367 far 0 92 0 - 9.6-24.9 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 2.1-2.4 2.5=100 QB GLU 85 - HG3 GLU 367 far 0 100 0 - 3.7-14.9 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 3.9-6.9 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.6-7.7 QB GLN 71 - HG3 GLU 367 far 0 85 0 - 7.5-15.8 QB GLU 85 - HG3 GLU 67 far 0 100 0 - 7.8-14.8 HB2 PRO 112 - HG3 GLU 367 far 0 73 0 - 8.4-17.3 HG3 MET 83 - HG3 GLU 367 far 0 63 0 - 8.5-16.5 HG3 PRO 40 - HG3 GLU 367 far 0 97 0 - 8.5-18.8 QG GLU 90 - HG3 GLU 367 far 0 87 0 - 8.6-16.8 QB GLU 67 - HG3 GLU 367 far 0 100 0 - 9.0-15.0 QB GLU 114 - HG3 GLU 367 far 0 99 0 - 9.0-21.4 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 7 assignments used, quality = 0.99: QD2 LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.6-4.5 2457/1.8=82, 2463/2.5=57, 282/270=57, ~2458=54...(13) QD2 LEU 87 - HG3 GLU 367 far 2 71 3 - 5.3-10.2 QD2 LEU 87 - HG3 GLU 67 far 0 71 0 - 5.8-8.5 HG LEU 65 - HG3 GLU 67 far 0 100 0 - 7.2-9.8 QD2 LEU 68 - HG3 GLU 367 far 0 99 0 - 7.8-16.6 HG LEU 65 - HG3 GLU 367 far 0 100 0 - 9.4-15.2 Violated in 0 structures by 0.00 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 5.50 A increased from 4.54 A): 1 out of 6 assignments used, quality = 0.94: HG2 GLN 71 + HG3 GLU 67 OK 94 99 95 99 3.2-6.0 3.5/270=86, 3.5/2467=77, 2507/2451=60, 2488/6.8=41 HA ARG 44 - HG3 GLU 367 far 14 81 18 - 2.6-16.8 QB PRO 40 - HG3 GLU 367 far 0 73 0 - 5.9-16.1 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 6.4-10.4 HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 7.6-9.2 HG2 GLN 71 - HG3 GLU 367 far 0 99 0 - 9.8-16.8 Violated in 6 structures by 0.04 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 far 2 100 3 - 4.3-6.4 HD2 PRO 112 + HG3 GLU 367 far 0 93 0 - 5.4-19.0 HA ALA 63 + HG3 GLU 67 far 0 87 0 - 7.4-10.0 HA PHE 50 + HG3 GLU 67 far 0 78 0 - 8.6-12.6 HD2 PRO 112 + HG3 GLU 67 far 0 93 0 - 9.9-18.2 HA ALA 63 + HG3 GLU 367 far 0 87 0 - 10.0-13.0 Violated in 19 structures by 1.21 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.90 A increased from 4.36 A): 1 out of 7 assignments used, quality = 0.89: HA GLN 64 + HG2 GLU 67 OK 89 100 98 91 3.5-5.0 214/950=73, 3.6/2478=52, 2466/2.5=15, 213/7.8=12 HD2 PRO 112 - HG2 GLU 367 far 2 98 3 - 4.7-17.9 HA ALA 63 - HG2 GLU 67 far 0 76 0 - 6.2-9.2 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 7.6-13.2 HD2 PRO 112 - HG2 GLU 67 far 0 98 0 - 8.4-18.0 HA ALA 63 - HG2 GLU 367 far 0 76 0 - 8.5-12.9 HA PHE 50 - HG2 GLU 367 far 0 89 0 - 9.4-19.7 Violated in 3 structures by 0.06 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLN 71 + HG2 GLU 67 far 5 99 5 - 4.3-7.3 HA ARG 44 + HG2 GLU 367 far 4 81 5 - 1.6-16.7 HG2 GLN 64 + HG2 GLU 67 far 0 93 0 - 6.1-8.2 HA ARG 44 + HG2 GLU 67 far 0 81 0 - 6.3-9.9 QB PRO 40 + HG2 GLU 367 far 0 73 0 - 7.1-16.3 HG2 GLN 71 + HG2 GLU 367 far 0 99 0 - 9.5-16.6 Violated in 20 structures by 1.58 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 5.50 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.80: QG ARG 66 + HG2 GLU 67 OK 80 89 90 100 2.3-5.5 2459/1.8=91, 953/950=83, 2235/2.5=70, 6.4/1363=49...(12) QG ARG 74 - HG2 GLU 67 far 0 96 0 - 6.4-12.7 QB ALA 63 - HG2 GLU 67 far 0 71 0 - 6.5-8.0 QG ARG 66 - HG2 GLU 367 far 0 89 0 - 7.7-10.7 QB ALA 63 - HG2 GLU 367 far 0 71 0 - 7.9-12.6 Violated in 7 structures by 0.19 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 7 assignments used, quality = 0.99: QD2 LEU 68 + HG2 GLU 67 OK 99 99 100 100 2.3-4.5 2451/1.8=78, 2.1/2458=68, 2534/2477=57, 2463/2.5=56...(11) QD2 LEU 87 - HG2 GLU 367 far 2 71 3 - 5.0-9.9 QD2 LEU 87 - HG2 GLU 67 far 0 71 0 - 5.7-9.3 HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.4-9.3 QD2 LEU 68 - HG2 GLU 367 far 0 99 0 - 6.9-16.0 HG LEU 65 - HG2 GLU 367 far 0 100 0 - 8.4-13.8 Violated in 0 structures by 0.00 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 3 assignments used, quality = 0.89: QD1 LEU 68 + HG2 GLU 67 OK 89 93 95 100 1.5-4.6 2.1/2457=86, ~2451=65, 4.5/2477=61, ~2463=46...(10) QD1 LEU 68 - HG2 GLU 367 far 0 93 0 - 5.8-14.5 Violated in 0 structures by 0.00 A. Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 1 out of 6 assignments used, quality = 0.35: QG ARG 66 + HG3 GLU 67 OK 35 89 40 99 3.9-6.1 2456/1.8=69, 953/2468=64, 2235/2.5=62, 6.4/1364=40...(9) QG ARG 74 - HG3 GLU 67 far 0 96 0 - 6.2-11.8 QB ALA 63 - HG3 GLU 67 far 0 71 0 - 7.1-9.3 QG ARG 66 - HG3 GLU 367 far 0 89 0 - 8.2-11.6 QB ALA 63 - HG3 GLU 367 far 0 71 0 - 9.1-12.5 Violated in 19 structures by 1.08 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 21 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 53 76 85 83 2.2-2.9 3.0=64, 1765/2465=17, 3.7/134=14, ~298=13...(8) HB2 PRO 58 - HB2 GLU 360 far 2 82 3 - 2.4-8.4 HG2 GLU 85 - QB GLU 367 lone 0 92 23 0 1.8-15.1 HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 4.0-6.7 HG3 GLU 60 - HB2 GLU 360 far 0 76 0 - 4.2-13.3 HG2 GLN 101 - HB2 GLU 360 far 0 98 0 - 4.7-12.9 HG2 GLU 85 - QB GLU 67 far 0 92 0 - 5.0-14.7 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 5.5-9.1 HG2 GLU 85 - HB3 GLN 364 far 0 57 0 - 5.6-20.3 HG2 GLU 114 - HB2 GLU 360 far 0 87 0 - 6.3-16.6 HB2 PRO 58 - HB3 GLN 364 far 0 53 0 - 6.3-14.7 HG2 GLU 114 - HB3 GLN 364 far 0 57 0 - 6.5-22.8 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.7-9.1 QG GLN 105 - HB2 GLU 360 far 0 66 0 - 8.4-16.2 HG2 GLU 67 - QB GLU 367 far 0 100 0 - 9.3-14.4 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.6-14.5 HG2 GLU 76 - QB GLU 67 far 0 96 0 - 9.6-17.2 HG2 GLU 76 - QB GLU 367 far 0 96 0 - 9.8-16.1 HG2 GLU 114 - QB GLU 367 far 0 92 0 - 9.8-21.4 HG3 GLU 60 - HB3 GLN 364 far 0 48 0 - 9.9-17.1 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 32 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.4 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - QB GLU 367 far 5 100 5 - 2.3-15.6 HG2 PRO 58 - HB2 GLU 360 far 2 97 3 - 2.5-9.6 HB2 LEU 89 - HB3 GLN 364 far 0 65 0 - 3.4-17.9 HB VAL 119 - HB2 GLU 360 far 0 91 0 - 3.6-11.2 HB2 LEU 89 - QB GLU 367 far 0 99 0 - 3.7-15.4 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 3.9-7.8 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 4.1-10.0 HG3 GLU 85 - QB GLU 67 far 0 100 0 - 4.3-14.0 HG3 GLU 114 - HB2 GLU 360 far 0 91 0 - 5.0-15.9 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.6-7.7 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 5.6-9.2 HG3 GLU 114 - HB3 GLN 364 far 0 61 0 - 6.0-22.7 HG2 PRO 40 - QB GLU 367 far 0 98 0 - 6.1-14.5 HG3 GLU 85 - HB3 GLN 364 far 0 68 0 - 6.5-19.5 QG GLU 54 - HB2 GLU 360 far 0 96 0 - 6.9-14.3 HB2 GLN 64 - HB2 GLU 360 far 0 66 0 - 7.1-15.4 HG2 PRO 97 - HB2 GLU 360 far 0 64 0 - 7.3-12.9 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 7.4-13.9 HB2 LEU 89 - HB2 GLU 360 far 0 95 0 - 7.4-15.7 HB2 LEU 89 - QB GLU 67 far 0 99 0 - 7.5-13.3 HB2 GLN 64 - QB GLU 367 far 0 71 0 - 7.9-14.9 HB2 GLN 64 - HB3 GLN 364 far 0 41 0 - 8.0-16.4 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 8.4-11.5 HG2 PRO 58 - HB3 GLN 364 far 0 68 0 - 8.7-16.6 HG3 GLU 67 - QB GLU 367 far 0 100 0 - 9.0-15.0 HG3 GLU 76 - QB GLU 367 far 0 68 0 - 9.2-15.3 HG3 GLU 76 - QB GLU 67 far 0 68 0 - 9.2-15.9 HG3 GLU 114 - QB GLU 367 far 0 96 0 - 9.5-21.8 HB VAL 119 - HB3 GLN 364 far 0 61 0 - 9.9-20.3 HB2 PRO 38 - QB GLU 367 far 0 98 0 - 9.9-21.5 Violated in 0 structures by 0.00 A. Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 4.54 A increased from 3.63 A): 3 out of 17 assignments used, quality = 0.91: QG ARG 66 + QB GLU 67 OK 84 89 95 100 2.2-4.9 953/951=73, 2459/2.5=60, 5.5=55, 2456/2.5=51...(15) QB ALA 63 + HB3 GLN 64 OK 24 41 60 99 4.1-5.4 2326/3.0=68, 911/3.8=60, 5.8=49, ~895=32...(9) QB ALA 63 + HB2 GLU 60 OK 23 66 43 82 3.8-5.6 2225/3.0=68, 863/4.1=35, 917/915=8, 926/924=6 QG ARG 66 - HB3 GLN 64 far 7 54 13 - 4.3-8.0 QB ALA 63 - HB3 GLN 364 far 3 41 8 - 3.9-10.8 QG ARG 74 - QB GLU 67 far 2 96 3 - 3.8-10.2 QB ALA 63 - QB GLU 67 far 2 71 3 - 4.4-7.6 QB ALA 63 - HB2 GLU 360 far 2 66 3 - 4.1-10.1 HG12 ILE 100 - HB2 GLU 360 far 0 97 0 - 5.9-11.7 QG ARG 66 - HB3 GLN 364 far 0 54 0 - 6.1-11.3 QG ARG 66 - QB GLU 367 far 0 89 0 - 6.2-9.4 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.1-13.2 QB ALA 63 - QB GLU 367 far 0 71 0 - 8.2-10.3 QG ARG 74 - QB GLU 367 far 0 96 0 - 8.5-12.2 QG ARG 66 - HB2 GLU 360 far 0 84 0 - 9.5-13.8 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): 2 out of 20 assignments used, quality = 0.94: QD2 LEU 68 + QB GLU 67 OK 92 99 93 100 3.0-5.6 2457/2.5=75, 2451/2.5=73, 980/4.0=73, 809/5.5=61...(14) QD2 LEU 87 + QB GLU 67 OK 23 71 38 85 4.5-7.2 956/951=76, 4226/5.3=38 QD2 LEU 68 - HB3 GLN 64 poor 20 66 30 - 3.0-7.2 HG LEU 65 - HB3 GLN 64 poor 17 68 25 - 3.4-7.5 QG2 VAL 119 - HB2 GLU 360 far 14 95 15 - 3.3-8.1 QD2 LEU 87 - QB GLU 367 far 5 71 8 - 3.4-8.7 HG LEU 65 - QB GLU 67 far 2 100 3 - 5.1-8.2 HG LEU 65 - HB2 GLU 60 far 0 98 0 - 5.5-11.4 QG2 VAL 119 - HB2 GLU 60 far 0 95 0 - 5.8-11.1 HG LEU 65 - HB3 GLN 364 far 0 68 0 - 6.0-12.8 HG LEU 65 - QB GLU 367 far 0 100 0 - 6.2-11.8 QD2 LEU 68 - QB GLU 367 far 0 99 0 - 6.2-13.3 HG LEU 65 - HB2 GLU 360 far 0 98 0 - 6.3-11.2 QG2 VAL 119 - HB3 GLN 364 far 0 65 0 - 7.2-15.8 QD2 LEU 87 - HB3 GLN 64 far 0 41 0 - 7.3-10.4 QD2 LEU 87 - HB3 GLN 364 far 0 41 0 - 7.5-11.8 QD2 LEU 68 - HB2 GLU 60 far 0 96 0 - 7.9-14.5 QD2 LEU 68 - HB3 GLN 364 far 0 66 0 - 8.5-16.3 Violated in 0 structures by 0.00 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.58 A increased from 4.31 A): 2 out of 8 assignments used, quality = 0.86: QD1 LEU 68 + QB GLU 67 OK 65 100 65 100 2.1-5.4 971/4.0=64, 2458/2.5=52, 2.1/2463=51, ~2457=43...(14) QD1 LEU 68 + HB3 GLN 64 OK 59 67 95 94 1.7-5.1 279/276=48, 2513/3.8=43, 2485/5.8=39, 2497/3.0=33...(6) QD1 LEU 68 - QB GLU 367 far 0 100 0 - 5.4-12.1 QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 5.5-12.1 QD1 LEU 68 - HB3 GLN 364 far 0 67 0 - 6.2-14.2 QD1 LEU 68 - HB2 GLU 360 far 0 97 0 - 8.4-14.2 Violated in 1 structures by 0.00 A. Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 4.12 A increased from 3.88 A): 1 out of 19 assignments used, quality = 0.86: QG2 THR 56 + HB2 GLU 60 OK 86 90 95 100 1.4-4.9 2233/1.8=70, 2229/3.0=65, 2231/3.0=64, 894/4.1=50...(13) QG2 THR 56 - HB2 GLU 360 far 7 90 8 - 3.4-11.3 HB3 LEU 62 - HB3 GLN 364 far 1 53 3 - 4.4-14.4 QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 4.9-9.4 HG3 GLN 91 - HB2 GLU 360 far 0 84 0 - 5.0-11.6 HB3 LEU 62 - HB2 GLU 360 far 0 82 0 - 5.3-10.3 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 5.4-9.6 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 6.1-9.9 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 6.1-11.4 HG3 GLN 91 - QB GLU 367 far 0 89 0 - 6.4-11.6 HB3 LEU 62 - QB GLU 367 far 0 87 0 - 6.7-14.1 HG3 GLN 91 - HB3 GLN 364 far 0 54 0 - 6.8-12.4 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.5-10.8 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 7.8-9.6 QG2 THR 56 - HB3 GLN 364 far 0 60 0 - 8.5-15.3 HG3 GLN 91 - HB2 GLU 60 far 0 84 0 - 8.6-13.0 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.8-13.0 Violated in 1 structures by 0.04 A. Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 1 out of 28 assignments used, quality = 0.67: HA GLN 64 + HB3 GLN 64 OK 67 67 100 100 2.2-3.0 3.0=100 HA GLN 64 - QB GLU 67 poor 13 100 23 56 1.9-5.9 214/951=40, 2454/2.5=26 HA TYR 52 - HB2 GLU 360 far 11 71 15 - 2.5-11.3 HA TYR 52 - HB2 GLU 60 far 5 71 8 - 2.8-8.5 HA PHE 50 - HB2 GLU 60 far 4 84 5 - 3.0-13.1 HA PHE 50 - HB3 GLN 64 far 3 54 5 - 3.3-9.2 HD2 PRO 112 - HB3 GLN 364 far 2 64 3 - 2.3-18.9 HA ALA 63 - HB3 GLN 364 far 0 44 0 - 4.7-11.3 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.8-8.0 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 4.8-6.6 HD2 PRO 112 - HB2 GLU 360 far 0 94 0 - 5.0-15.2 HD2 PRO 112 - QB GLU 367 far 0 98 0 - 5.1-16.5 HA PHE 50 - HB3 GLN 364 far 0 54 0 - 5.4-18.1 HA PHE 50 - HB2 GLU 360 far 0 84 0 - 6.3-13.8 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 6.5-10.3 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 6.6-10.5 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 6.9-8.7 HA ALA 63 - HB2 GLU 360 far 0 71 0 - 7.1-12.0 HA PHE 50 - QB GLU 67 far 0 89 0 - 7.1-13.4 HA GLN 64 - HB3 GLN 364 far 0 67 0 - 7.3-15.5 HA ARG 74 - QB GLU 67 far 0 99 0 - 7.6-11.3 HD2 PRO 112 - QB GLU 67 far 0 98 0 - 7.6-15.3 HA PHE 50 - QB GLU 367 far 0 89 0 - 8.5-17.3 HA ALA 63 - QB GLU 367 far 0 76 0 - 8.8-11.1 HA GLN 64 - HB2 GLU 360 far 0 97 0 - 8.9-15.3 HA GLN 64 - QB GLU 367 far 0 100 0 - 9.4-13.2 HA ARG 74 - QB GLU 367 far 0 99 0 - 9.5-12.7 HA TYR 52 - HB3 GLN 364 far 0 44 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-4.9 268=97, 1.7/270=93, ~2473=69, 3.5/2452=48...(7) Violated in 2 structures by 0.02 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 7 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.1-4.2 951/2.5=94, 950/1.8=92, 3.0/1364=69, 5.2=61...(14) QE PHE 47 - HG3 GLU 367 far 2 81 3 - 4.2-12.8 HZ2 TRP 72 - HG3 GLU 367 far 2 71 3 - 4.4-12.2 QE PHE 47 - HG3 GLU 67 far 0 81 0 - 5.9-8.6 HH2 TRP 72 - HG3 GLU 367 far 0 99 0 - 5.9-10.6 HH2 TRP 72 - HG3 GLU 67 far 0 99 0 - 9.4-11.5 HZ2 TRP 72 - HG3 GLU 67 far 0 71 0 - 9.4-13.1 Violated in 2 structures by 0.01 A. Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 1 out of 9 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.0-4.1 270=100, 2473/1.8=81, 1.7/2467=66, 3.5/2452=39...(7) H GLU 85 - HG3 GLU 367 far 10 96 10 - 3.9-16.2 H GLN 82 - HG3 GLU 367 far 0 97 0 - 5.2-20.2 H ALA 43 - HG3 GLU 367 far 0 100 0 - 6.2-19.6 H ALA 42 - HG3 GLU 367 far 0 92 0 - 7.5-20.7 H ALA 43 - HG3 GLU 67 far 0 100 0 - 8.4-12.1 H GLN 82 - HG3 GLU 67 far 0 97 0 - 8.4-19.8 H GLU 85 - HG3 GLU 67 far 0 96 0 - 9.4-15.0 HE21 GLN 71 - HG3 GLU 367 far 0 100 0 - 9.6-18.3 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 71 + HG2 GLU 67 far 12 100 13 - 3.4-6.0 Violated in 20 structures by 1.23 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 5 assignments used, quality = 0.96: H GLU 67 + HG2 GLU 67 OK 96 99 98 100 1.7-4.0 950=99, 951/2.5=86, 2468/1.8=66, 3.0/1363=61...(15) QE PHE 47 - HG2 GLU 367 far 3 65 5 - 3.7-12.1 QE PHE 47 - HG2 GLU 67 far 0 65 0 - 4.5-8.4 HH2 TRP 72 - HG2 GLU 367 far 0 100 0 - 6.4-10.5 HH2 TRP 72 - HG2 GLU 67 far 0 100 0 - 9.3-11.6 Violated in 3 structures by 0.04 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 9 assignments used, quality = 0.22: HE21 GLN 71 + HG2 GLU 67 OK 22 100 23 96 3.6-5.5 270/1.8=76, ~2467=44, ~268=44, 282/2457=30...(6) H GLU 85 - HG2 GLU 367 far 0 99 0 - 4.5-15.5 H GLN 82 - HG2 GLU 367 far 0 90 0 - 6.3-20.1 H ALA 43 - HG2 GLU 367 far 0 99 0 - 6.4-19.9 H ALA 42 - HG2 GLU 367 far 0 97 0 - 8.0-21.1 H GLN 82 - HG2 GLU 67 far 0 90 0 - 8.5-20.4 H GLU 85 - HG2 GLU 67 far 0 99 0 - 8.6-15.6 HE21 GLN 71 - HG2 GLU 367 far 0 100 0 - 9.1-17.9 H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.7-13.3 Violated in 20 structures by 0.97 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 2.6-2.8 3.0=100 HH2 TRP 72 - HA GLU 367 far 5 100 5 - 3.0-7.3 QE PHE 47 - HA GLU 367 far 0 65 0 - 4.2-10.2 QE PHE 47 - HA GLU 67 far 0 65 0 - 5.4-7.7 QE PHE 47 - HA GLU 360 far 0 54 0 - 6.3-10.4 HH2 TRP 72 - HA GLU 67 far 0 100 0 - 6.6-8.8 QE PHE 47 - HA GLU 60 far 0 54 0 - 8.2-12.7 H GLU 67 - HA GLU 367 far 0 99 0 - 9.1-12.2 H GLU 67 - HA GLU 60 far 0 88 0 - 9.2-12.1 H GLU 67 - HA GLU 360 far 0 88 0 - 9.2-13.9 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 4 assignments used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 1.4-4.1 973/2.5=92, 5.5=85, 2477/1.8=80, 3.6/1364=79...(10) H LEU 89 - HG3 GLU 367 far 0 95 0 - 6.5-16.1 H LEU 89 - HG3 GLU 67 far 0 95 0 - 9.2-13.0 H LEU 68 - HG3 GLU 367 far 0 99 0 - 9.4-15.7 Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.81: H LEU 68 + HG2 GLU 67 OK 81 83 98 100 1.5-4.3 217/950=78, 973/2.5=72, 3.6/1363=72, 5.5=67...(10) H LEU 89 - HG2 GLU 367 far 0 71 0 - 5.5-16.1 H LEU 89 - HG2 GLU 67 far 0 71 0 - 7.8-12.8 H LEU 68 - HG2 GLU 367 far 0 83 0 - 8.5-15.0 Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 4 assignments used, quality = 0.44: H LEU 65 + HG2 GLU 67 OK 44 90 55 89 4.5-6.7 3.6/2454=73, 6.9/2456=36, 7.7/950=35, 932/7.5=5 HE ARG 44 - HG2 GLU 367 far 5 96 5 - 5.2-13.9 HE ARG 44 - HG2 GLU 67 far 0 96 0 - 6.3-13.2 H LEU 65 - HG2 GLU 367 far 0 90 0 - 9.6-14.7 Violated in 7 structures by 0.22 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 20 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.6 951=100, 950/2.5=47, 2468/2.5=34, 217/4.0=32...(19) QE PHE 47 - QB GLU 367 far 7 92 8 - 2.7-9.6 QE PHE 47 - HB3 GLN 64 far 1 57 3 - 3.3-8.6 HZ2 TRP 72 - QB GLU 367 far 0 85 0 - 3.8-8.7 QE PHE 47 - HB3 GLN 364 far 0 57 0 - 4.2-12.9 HH2 TRP 72 - QB GLU 367 far 0 93 0 - 4.3-7.5 H GLU 67 - HB3 GLN 64 far 0 67 0 - 4.9-7.1 QE PHE 47 - QB GLU 67 far 0 92 0 - 5.6-7.9 HH2 TRP 72 - QB GLU 67 far 0 93 0 - 7.9-9.8 QE PHE 47 - HB2 GLU 60 far 0 87 0 - 8.2-13.8 QE PHE 47 - HB2 GLU 360 far 0 87 0 - 8.3-12.7 H GLU 67 - HB3 GLN 364 far 0 67 0 - 8.3-14.1 HZ2 TRP 72 - QB GLU 67 far 0 85 0 - 8.4-11.4 H ILE 100 - HB2 GLU 360 far 0 73 0 - 8.5-14.1 H GLU 67 - QB GLU 367 far 0 100 0 - 8.6-11.7 HZ2 TRP 72 - HB3 GLN 364 far 0 51 0 - 9.1-14.6 HH2 TRP 72 - HB3 GLN 64 far 0 58 0 - 9.4-14.5 HH2 TRP 72 - HB3 GLN 364 far 0 58 0 - 9.6-13.2 H GLU 67 - HB2 GLU 60 far 0 97 0 - 9.6-14.4 H ARG 103 - HB2 GLU 360 far 0 61 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 5.44 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.84: H GLN 71 + HA GLU 67 OK 84 89 95 100 2.8-5.2 2482/2.5=92, 220=76, 4.6/196=56, 5.0/2596=50...(9) H TYR 52 - HA GLU 360 poor 10 49 20 - 3.8-8.4 H TYR 52 - HA GLU 60 far 0 49 0 - 6.4-11.3 H ARG 74 - HA GLU 67 far 0 71 0 - 6.5-9.6 H GLN 71 - HA GLU 367 far 0 89 0 - 6.6-11.6 H ARG 74 - HA GLU 367 far 0 71 0 - 8.1-9.9 Violated in 5 structures by 0.10 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 0 out of 5 assignments used, quality = 0.00: H GLN 71 - QB GLU 67 poor 14 78 28 66 3.6-6.6 2481/2.5=45, 2516/5.5=18, 222/8.7=9, 6.6/279=7...(6) H ARG 74 - QB GLU 67 far 0 83 0 - 6.5-10.6 H GLN 71 - QB GLU 367 far 0 78 0 - 6.8-12.0 H GLN 71 - HB3 GLN 64 far 0 46 0 - 8.3-12.7 H ARG 74 - QB GLU 367 far 0 83 0 - 8.7-10.5 Violated in 20 structures by 1.86 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 1 out of 10 assignments used, quality = 0.20: HB2 PHE 47 + QD2 LEU 68 OK 20 68 30 99 2.1-5.0 1.8/2508=43, 2.4/2530=34, 3.0/2487=31, ~306=31...(15) QD ARG 46 - QD2 LEU 68 poor 19 99 23 84 2.5-5.9 2.2/2505=63, 1962/2532=19, 5.8/2533=17, 1580/1582=14...(7) HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 4.8-8.7 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 5.7-9.8 HB2 PHE 47 - QD2 LEU 368 far 0 68 0 - 6.1-16.5 HB2 PHE 50 - QD2 LEU 368 far 0 96 0 - 8.3-17.6 HD2 ARG 70 - QD2 LEU 368 far 0 85 0 - 8.9-12.4 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 9.2-12.0 QD ARG 46 - QD2 LEU 368 far 0 99 0 - 9.3-19.5 HA LEU 73 - QD2 LEU 368 far 0 96 0 - 9.5-14.4 Violated in 17 structures by 0.76 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 4.19 A increased from 3.94 A): 2 out of 7 assignments used, quality = 0.93: HB2 PHE 47 + QD1 LEU 68 OK 90 97 93 100 1.5-4.0 2.4/2511=74, 3.0/2486=68, 1.8/2496=47, ~2508=47...(13) HB2 PHE 50 + QD1 LEU 68 OK 30 100 30 99 2.6-6.2 2.5/279=87, 1.8/2009=63, 4.4/269=47, 2013=44 QD ARG 46 - QD1 LEU 68 far 17 98 18 - 3.5-7.5 HB2 PHE 47 - QD1 LEU 368 far 2 97 3 - 4.5-14.8 HB2 PHE 50 - QD1 LEU 368 far 0 100 0 - 6.3-15.4 QD ARG 46 - QD1 LEU 368 far 0 98 0 - 9.1-18.5 HA LEU 73 - QD1 LEU 368 far 0 63 0 - 9.9-14.7 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 10 assignments used, quality = 0.93: HA LEU 65 + QD1 LEU 68 OK 93 97 98 98 1.5-3.2 2378=94, 102/306=32, 6.3/2513=16, 166/2.1=15...(10) HA GLN 82 - QD1 LEU 368 far 0 71 0 - 6.7-18.0 HA GLN 59 - QD1 LEU 368 far 0 63 0 - 6.7-11.8 HA LEU 89 - QD1 LEU 368 far 0 99 0 - 6.7-14.6 HA LEU 65 - QD1 LEU 368 far 0 97 0 - 8.0-13.2 HA GLN 59 - QD1 LEU 68 far 0 63 0 - 8.9-12.1 HA ALA 115 - QD1 LEU 368 far 0 98 0 - 9.0-18.4 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.1-10.8 HA ALA 116 - QD1 LEU 368 far 0 100 0 - 9.6-15.8 QD PRO 38 - QD1 LEU 68 far 0 100 0 - 9.7-15.0 Violated in 0 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.8-4.0 1975=86, 3.7/2511=46, 2487/2.1=42, 3.0/2512=38...(10) HA PHE 47 - QD1 LEU 368 far 0 99 0 - 6.7-16.7 HB2 SER 79 - QD1 LEU 368 far 0 78 0 - 9.8-17.9 Violated in 1 structures by 0.01 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.81 A increased from 4.27 A): 1 out of 5 assignments used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 2.0-4.9 1975/2.1=91, 3.0/2508=71, 3.0/2533=68, 3.7/2530=58...(11) HA PHE 47 - QD2 LEU 368 far 0 100 0 - 8.1-18.3 HB2 SER 79 - QD2 LEU 368 far 0 97 0 - 8.5-19.2 HA SER 79 - QD2 LEU 368 far 0 97 0 - 9.4-20.0 HA PRO 109 - QD2 LEU 368 far 0 63 0 - 9.8-22.8 Violated in 1 structures by 0.01 A. Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 1 out of 6 assignments used, quality = 0.83: HG2 GLN 71 + HA LEU 68 OK 83 99 98 86 2.2-4.7 2507/809=64, 271/2516=48, 2452/6.8=23, 2611/5.5=4 HA ARG 44 - HA LEU 68 poor 17 85 20 - 4.1-7.0 QB PRO 40 - HA LEU 368 far 0 78 0 - 6.6-16.9 HA ARG 44 - HA LEU 368 far 0 85 0 - 6.8-18.2 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 7.3-11.4 QB PRO 40 - HA LEU 68 far 0 78 0 - 8.0-10.7 Violated in 1 structures by 0.01 A. Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 1.9-3.1 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.0-8.0 HG LEU 65 - HB3 LEU 368 far 0 99 0 - 8.9-15.7 QD2 LEU 68 - HB3 LEU 368 far 0 100 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.1 3.1=100 QD1 LEU 68 - HB3 LEU 368 far 0 100 0 - 7.7-15.7 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HB3 LEU 368 far 0 68 0 - 4.8-20.9 HB2 GLU 113 - HB3 LEU 368 far 0 76 0 - 7.1-17.3 HB2 GLU 81 - HB3 LEU 68 far 0 68 0 - 8.1-21.1 HB2 GLU 41 - HB3 LEU 68 far 0 96 0 - 8.7-11.4 HG LEU 68 - HB3 LEU 368 far 0 100 0 - 9.3-19.7 HB2 GLU 41 - HB3 LEU 368 far 0 96 0 - 9.9-23.3 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 8 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 4.4-8.8 HB2 ARG 44 - HB2 LEU 368 far 0 92 0 - 6.8-19.0 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.5-10.2 HB3 LYS 80 - HB2 LEU 368 far 0 85 0 - 8.2-19.5 HG3 ARG 70 - HB2 LEU 368 far 0 97 0 - 9.8-12.4 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 12 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 5.1-9.8 HB2 ARG 44 - HA LEU 368 far 0 83 0 - 5.2-18.5 HB3 LYS 80 - HA LEU 368 far 0 73 0 - 5.5-19.0 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.9-9.1 QB ALA 63 - HA LEU 368 far 0 65 0 - 7.0-12.1 QB ALA 63 - HA LEU 68 far 0 65 0 - 7.8-10.8 HB3 LYS 80 - HA LEU 68 far 0 73 0 - 8.6-19.6 HG3 ARG 70 - HA LEU 368 far 0 99 0 - 9.2-12.5 HB3 LEU 68 - HA LEU 368 far 0 99 0 - 9.7-18.3 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 9 assignments used, quality = 0.82: HB3 PHE 47 + QD1 LEU 68 OK 82 89 93 100 1.4-5.3 2.4/2511=92, 3.0/2486=86, 2508/2.1=82, 1.8/2484=71...(13) HD3 ARG 66 - QD1 LEU 68 poor 15 93 28 59 3.1-8.6 7.8/2485=25, 2434/7.0=23, 1292/8.7=16, 7.2/2464=15 HB2 CYS 49 - QD1 LEU 68 poor 12 60 20 - 4.8-7.6 HD3 ARG 66 - QD1 LEU 368 far 2 93 3 - 5.1-11.7 HB3 PHE 47 - QD1 LEU 368 far 0 89 0 - 5.7-15.5 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.1-10.4 HB3 PHE 92 - QD1 LEU 368 far 0 100 0 - 7.8-12.9 HB2 CYS 49 - QD1 LEU 368 far 0 60 0 - 8.2-19.6 HE2 LYS 80 - QD1 LEU 368 far 0 60 0 - 9.0-19.4 Violated in 1 structures by 0.02 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 2 out of 7 assignments used, quality = 0.41: HG2 GLN 64 + QD1 LEU 68 OK 25 99 30 86 3.2-6.8 907/2513=48, 1.8/2499=39, 3.0/2464=33, 6.8/2485=32 HA ARG 44 + QD1 LEU 68 OK 21 93 35 65 3.2-6.8 1846/2512=36, 1809/2496=21, 1810/2484=19, 1152/3.1=15 HA ARG 44 - QD1 LEU 368 far 0 93 0 - 5.2-15.1 HG2 GLN 71 - QD1 LEU 68 far 0 95 0 - 5.2-7.3 HG2 GLN 64 - QD1 LEU 368 far 0 99 0 - 6.3-14.1 QB PRO 40 - QD1 LEU 368 far 0 89 0 - 8.1-16.1 QB PRO 40 - QD1 LEU 68 far 0 89 0 - 8.4-10.9 Violated in 8 structures by 0.19 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 1 out of 6 assignments used, quality = 0.47: HB3 PHE 50 + QD1 LEU 68 OK 47 100 48 100 3.4-6.3 2009=100, 2.5/279=97, 1.8/2013=63, 4.4/269=61 HD3 ARG 44 - QD1 LEU 368 far 5 99 5 - 4.9-13.6 HD3 ARG 44 - QD1 LEU 68 far 2 99 3 - 4.8-8.7 HB2 CYS 69 - QD1 LEU 68 far 2 95 3 - 4.2-7.1 HB2 CYS 69 - QD1 LEU 368 far 0 95 0 - 7.0-11.7 HB3 PHE 50 - QD1 LEU 368 far 0 100 0 - 7.3-15.7 Violated in 14 structures by 0.92 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.50 A increased from 4.78 A): 2 out of 7 assignments used, quality = 0.81: HG3 GLN 64 + QD1 LEU 68 OK 69 90 83 93 2.7-6.5 2351/2513=56, 1.8/2497=52, 6.8/2485=46, 3.0/2464=41 HB3 CYS 69 + QD1 LEU 68 OK 39 97 40 99 5.2-7.0 2545/4.7=69, 5.9/195=56, 6.8=52, 6.6/971=48...(8) HG3 GLN 64 - QD1 LEU 368 far 0 90 0 - 6.2-15.0 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 6.3-9.2 HB3 CYS 69 - QD1 LEU 368 far 0 97 0 - 6.8-12.4 HG2 GLN 59 - QD1 LEU 368 far 0 100 0 - 7.0-12.5 QB GLU 90 - QD1 LEU 368 far 0 65 0 - 7.9-12.9 Violated in 3 structures by 0.02 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 6 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-2.7 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 8.0-12.1 HB2 LEU 68 - QD1 LEU 368 far 0 98 0 - 9.1-14.9 HG3 GLU 41 - QD1 LEU 368 far 0 76 0 - 9.3-20.0 HG3 GLU 41 - QD1 LEU 68 far 0 76 0 - 9.6-13.5 HG3 PRO 58 - QD1 LEU 368 far 0 73 0 - 9.9-16.4 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 9 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 368 far 0 76 0 - 3.6-15.6 HB2 GLU 81 - QD1 LEU 368 far 0 68 0 - 4.7-16.9 HB2 GLU 41 - QD1 LEU 368 far 0 96 0 - 7.4-18.7 HB2 GLU 113 - QD1 LEU 68 far 0 76 0 - 8.4-15.3 HG LEU 68 - QD1 LEU 368 far 0 100 0 - 8.4-15.6 HB2 GLU 41 - QD1 LEU 68 far 0 96 0 - 8.5-12.0 HB2 GLU 81 - QD1 LEU 68 far 0 68 0 - 8.6-17.5 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 9.2-13.8 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 13 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.0-3.1 3.1=100 QB ALA 63 - QD1 LEU 368 far 3 65 5 - 3.2-9.3 HB2 ARG 44 - QD1 LEU 368 far 0 83 0 - 4.0-15.6 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 4.7-8.7 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 5.4-7.4 HB3 LYS 80 - QD1 LEU 368 far 0 73 0 - 6.8-17.7 QB ALA 117 - QD1 LEU 368 far 0 100 0 - 7.3-16.2 HB3 LEU 68 - QD1 LEU 368 far 0 99 0 - 7.7-15.7 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.8-10.3 HG3 ARG 70 - QD1 LEU 368 far 0 99 0 - 9.2-12.2 QB ALA 117 - QD1 LEU 68 far 0 100 0 - 9.5-15.6 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 11 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 368 far 0 92 0 - 3.8-16.9 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 5.3-8.4 HB3 LYS 80 - QD2 LEU 368 far 0 85 0 - 5.5-17.8 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 7.1-10.0 HG3 ARG 70 - QD2 LEU 368 far 0 97 0 - 7.7-12.3 QB ALA 117 - QD2 LEU 368 far 0 100 0 - 8.6-17.6 HB3 LYS 80 - QD2 LEU 68 far 0 85 0 - 8.6-18.9 HB3 LEU 68 - QD2 LEU 368 far 0 100 0 - 9.0-16.8 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 0 out of 12 assignments used, quality = 0.00: QB ALA 43 + QD2 LEU 68 far 15 87 18 - 2.7-4.7 QG ARG 48 + QD2 LEU 368 far 3 65 5 - 2.7-17.1 QG ARG 66 + QD2 LEU 68 far 0 100 0 - 4.0-7.8 QG ARG 66 + QD2 LEU 368 far 0 100 0 - 5.4-10.4 HG LEU 45 + QD2 LEU 68 far 0 73 0 - 5.5-10.4 QG ARG 48 + QD2 LEU 68 far 0 65 0 - 5.7-8.9 QG ARG 74 + QD2 LEU 68 far 0 100 0 - 7.3-10.9 HG LEU 45 + QD2 LEU 368 far 0 73 0 - 7.5-22.2 QB ALA 43 + QD2 LEU 368 far 0 87 0 - 7.6-15.0 QB ALA 95 + QD2 LEU 68 far 0 81 0 - 8.2-10.5 Violated in 20 structures by 1.03 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 3.48 A increased from 2.93 A): 1 out of 9 assignments used, quality = 0.55: QB ARG 46 + QD2 LEU 68 OK 55 71 93 84 1.7-4.0 2.2/2483=32, 4.0/2533=28, 3.4/2532=24, 5.3/2487=20...(8) HB3 GLU 81 - QD2 LEU 368 far 10 97 10 - 3.0-18.2 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 4.4-7.9 QB ARG 70 - QD2 LEU 68 far 0 60 0 - 4.9-7.4 HB3 GLU 81 - QD2 LEU 68 far 0 97 0 - 6.9-18.6 QB ARG 70 - QD2 LEU 368 far 0 60 0 - 8.2-11.3 QB ARG 46 - QD2 LEU 368 far 0 71 0 - 8.6-18.4 HB2 LEU 93 - QD2 LEU 68 far 0 85 0 - 9.7-14.8 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 9.9-13.9 Violated in 2 structures by 0.02 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 1 out of 11 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 GLN 64 - QD2 LEU 68 far 7 68 10 - 3.0-7.2 QB GLN 71 - QD2 LEU 68 far 2 68 3 - 3.6-6.7 HG3 GLU 41 - QD2 LEU 368 far 0 63 0 - 7.6-21.5 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 7.9-12.1 HB3 GLN 64 - QD2 LEU 368 far 0 68 0 - 8.5-16.3 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 9.2-12.2 HG3 MET 83 - QD2 LEU 368 far 0 89 0 - 9.3-16.0 QG GLU 90 - QD2 LEU 368 far 0 65 0 - 9.7-14.9 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 9.9-13.6 QB GLN 71 - QD2 LEU 368 far 0 68 0 - 10.0-15.2 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 1 out of 5 assignments used, quality = 0.35: HG2 GLN 71 + QD2 LEU 68 OK 35 100 38 92 3.9-6.0 2488/809=56, 3.5/281=51, 3.5/282=47, 2452/2451=30 HA ARG 44 - QD2 LEU 68 far 11 60 18 - 2.8-6.4 HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 5.1-8.4 HA ARG 44 - QD2 LEU 368 far 0 60 0 - 5.5-16.7 HG2 GLN 64 - QD2 LEU 368 far 0 78 0 - 8.5-16.2 Violated in 14 structures by 0.52 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 11 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 1.8-4.7 2.4/2530=62, 3.0/2487=57, ~306=54, ~2511=53...(16) HD3 ARG 66 - QD2 LEU 68 far 4 73 5 - 4.0-9.0 HB2 CYS 49 - QD2 LEU 68 far 2 85 3 - 4.7-8.6 HD2 ARG 66 - QD2 LEU 68 far 2 65 3 - 4.3-8.8 HD3 ARG 66 - QD2 LEU 368 far 0 73 0 - 5.7-13.6 HD2 ARG 66 - QD2 LEU 368 far 0 65 0 - 5.8-13.2 HB3 PHE 47 - QD2 LEU 368 far 0 65 0 - 7.1-16.9 HE2 LYS 80 - QD2 LEU 368 far 0 85 0 - 7.6-19.6 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 8.2-12.9 HB2 CYS 49 - QD2 LEU 368 far 0 85 0 - 9.2-21.3 HB3 PHE 92 - QD2 LEU 368 far 0 97 0 - 9.5-15.1 Violated in 2 structures by 0.02 A. Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 0 out of 9 assignments used, quality = 0.00: H PHE 50 + QD1 LEU 68 far 6 83 8 - 4.4-6.3 H PHE 50 + QD1 LEU 368 far 0 83 0 - 6.2-16.2 QD PHE 92 + QD1 LEU 368 far 0 100 0 - 7.7-12.1 QD PHE 92 + QD1 LEU 68 far 0 100 0 - 7.9-10.3 HE22 GLN 59 + QD1 LEU 368 far 0 100 0 - 9.6-14.6 HZ PHE 92 + QD1 LEU 368 far 0 76 0 - 9.7-15.1 HZ PHE 92 + QD1 LEU 68 far 0 76 0 - 9.8-13.2 H LEU 96 + QD1 LEU 68 far 0 83 0 - 9.8-12.3 HE22 GLN 59 + QD1 LEU 68 far 0 100 0 - 9.9-14.5 Violated in 20 structures by 1.12 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.42: QD PHE 50 + QD1 LEU 68 OK 42 100 43 100 2.8-5.4 279=100, 2.2/269=61, 2.5/2009=42, 2.5/2013=29...(6) QD PHE 50 - QD1 LEU 368 far 0 100 0 - 7.1-13.1 HD2 HIS 51 - QD1 LEU 68 far 0 87 0 - 7.2-11.7 Violated in 15 structures by 0.91 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.6-3.6 306=51, 3.7/2486=50, 2.4/2484=44, 301/3.1=38...(15) QE PHE 50 - QD1 LEU 68 poor 17 83 20 - 1.9-6.9 QD PHE 47 - QD1 LEU 368 far 5 65 8 - 3.7-12.4 QE PHE 50 - QD1 LEU 368 far 0 83 0 - 6.4-13.0 Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.88: H PHE 47 + QD1 LEU 68 OK 88 99 90 100 2.0-5.7 3.0/2486=86, 4.6/2511=63, 4.1/2484=49, 675/2496=49...(7) HE21 GLN 64 - QD1 LEU 68 far 12 99 13 - 3.6-8.1 H PHE 47 - QD1 LEU 368 far 0 99 0 - 6.3-16.7 HE21 GLN 64 - QD1 LEU 368 far 0 99 0 - 7.2-13.7 Violated in 2 structures by 0.05 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 1 out of 7 assignments used, quality = 0.73: H GLN 64 + QD1 LEU 68 OK 73 97 83 91 4.2-5.9 6.3/2485=51, 907/2497=40, 2351/2499=36, 3.8/2464=36 H LEU 45 - QD1 LEU 68 far 5 99 5 - 5.5-8.5 H GLN 64 - QD1 LEU 368 far 0 97 0 - 6.0-12.8 H LEU 45 - QD1 LEU 368 far 0 99 0 - 6.7-17.8 H LEU 62 - QD1 LEU 68 far 0 100 0 - 6.8-8.6 H LEU 62 - QD1 LEU 368 far 0 100 0 - 7.7-12.0 H LEU 93 - QD1 LEU 68 far 0 92 0 - 8.3-11.7 Violated in 11 structures by 0.17 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 5 assignments used, quality = 0.93: H LEU 68 + QD1 LEU 68 OK 93 93 100 100 1.5-3.6 971=93, 2534/2.1=76, 2.9/195=69, 2528/2.1=66...(15) H LEU 89 - QD1 LEU 368 far 0 85 0 - 6.0-13.3 H ALA 116 - QD1 LEU 368 far 0 81 0 - 7.6-15.8 H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.0-9.4 H LEU 68 - QD1 LEU 368 far 0 93 0 - 8.7-13.2 Violated in 0 structures by 0.00 A. Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.81 A increased from 4.05 A): 1 out of 4 assignments used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 3.6-4.9 4.7=100 H GLU 60 - QD1 LEU 68 far 0 85 0 - 7.7-11.7 H CYS 69 - QD1 LEU 368 far 0 98 0 - 8.4-12.8 H GLU 60 - QD1 LEU 368 far 0 85 0 - 8.6-13.3 Violated in 1 structures by 0.01 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 5.29 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.94: H GLN 71 + HA LEU 68 OK 94 100 98 96 3.7-5.5 271/2488=76, 220/5.4=45, 222/6.9=40, 2253/5.5=34 Violated in 1 structures by 0.01 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.6-2.9 2.9=100 H LEU 89 - HA LEU 368 far 0 95 0 - 8.7-15.9 H LEU 89 - HA LEU 68 far 0 95 0 - 9.8-12.1 H LEU 68 - HA LEU 368 far 0 99 0 - 9.9-15.5 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 2 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 100 100 3.2-3.5 3.6=100 H CYS 69 - HA LEU 368 far 0 100 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 1.5-3.8 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=63...(15) QD PHE 47 - HB2 LEU 368 far 0 100 0 - 5.6-15.1 Violated in 0 structures by 0.00 A. Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 2 out of 7 assignments used, quality = 0.95: QE PHE 47 + HB2 LEU 68 OK 90 97 93 100 3.1-5.9 2.2/301=97, 2524/1.8=73, ~2523=64, 91/4.1=63...(13) H GLU 67 + HB2 LEU 68 OK 47 60 83 95 3.4-6.2 217/3.7=51, 7.2=37, 951/6.2=31, ~2463=29...(11) QE PHE 47 - HB2 LEU 368 far 2 97 3 - 5.1-13.6 HZ2 TRP 72 - HB2 LEU 368 far 0 99 0 - 6.1-14.7 H GLU 67 - HB2 LEU 368 far 0 60 0 - 6.8-14.0 H TRP 72 - HB2 LEU 68 far 0 95 0 - 7.0-9.8 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 7.3-10.0 Violated in 1 structures by 0.02 A. Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 3.7=100 H LEU 89 - HB2 LEU 368 far 0 95 0 - 7.2-14.3 H LEU 89 - HB2 LEU 68 far 0 95 0 - 8.2-11.1 H LEU 68 - HB2 LEU 368 far 0 99 0 - 9.6-16.0 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.5-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB3 LEU 68 OK 100 100 100 100 1.6-4.5 301/1.8=96, 306/3.1=79, 2530/3.1=61, 2.2/2524=58...(14) QD PHE 47 - HB3 LEU 368 far 0 100 0 - 7.2-15.4 Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.44 A increased from 5.12 A): 1 out of 5 assignments used, quality = 0.88: QE PHE 47 + HB3 LEU 68 OK 88 90 98 100 3.7-5.7 2.2/2523=90, ~301=83, ~2519=69, ~306=64...(14) H TRP 72 - HB3 LEU 68 far 0 99 0 - 6.5-9.4 QE PHE 47 - HB3 LEU 368 far 0 90 0 - 6.7-13.8 HZ2 TRP 72 - HB3 LEU 368 far 0 96 0 - 6.7-15.3 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 6.7-10.7 Violated in 2 structures by 0.02 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 2.2-3.7 3.7=100 H LEU 68 - HB3 LEU 368 far 0 93 0 - 8.2-15.9 H LEU 89 - HB3 LEU 68 far 0 85 0 - 8.8-11.3 H LEU 89 - HB3 LEU 368 far 0 85 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.8-4.3 4.1=100 H CYS 69 - HB3 LEU 368 far 0 100 0 - 8.9-15.1 Violated in 0 structures by 0.00 A. Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.50 A increased from 5.32 A): 2 out of 9 assignments used, quality = 0.57: QE PHE 47 + HG LEU 68 OK 37 83 45 100 4.2-6.8 ~306=79, ~2511=77, ~301=67, ~2530=66...(13) H GLU 67 + HG LEU 68 OK 31 99 33 97 3.6-6.8 217/2528=79, ~2463=41, 951/7.5=38, ~2464=29...(7) QE PHE 47 - HG LEU 368 far 0 83 0 - 5.9-14.6 HZ2 TRP 72 - HG LEU 368 far 0 74 0 - 6.7-15.8 H GLU 67 - HG LEU 368 far 0 99 0 - 7.6-15.2 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 8.8-12.1 HH2 TRP 72 - HG LEU 368 far 0 96 0 - 9.1-13.9 QE PHE 47 - QG PRO 38 far 0 85 0 - 9.1-13.1 HH2 TRP 72 - HG LEU 68 far 0 96 0 - 9.5-11.5 Violated in 5 structures by 0.03 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.53 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.2-4.3 2534/2.1=83, 2514/2.1=79, 5.0=76, ~809=55...(10) H LEU 89 - HG LEU 368 far 0 71 0 - 6.7-16.2 H LEU 89 - HG LEU 68 far 0 71 0 - 9.4-12.3 H LEU 68 - HG LEU 368 far 0 83 0 - 9.8-16.6 Violated in 0 structures by 0.00 A. Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.83: H GLY 39 + QG PRO 38 OK 83 85 100 98 1.7-2.1 640/2.0=67, 4.8=55, 646/1526=29, ~1503=28...(11) H CYS 69 - HG LEU 68 far 0 97 0 - 4.3-5.7 H GLU 60 - HG LEU 68 far 0 83 0 - 9.9-15.7 Violated in 1 structures by 0.01 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.83 A increased from 4.54 A): 1 out of 2 assignments used, quality = 0.97: QD PHE 47 + QD2 LEU 68 OK 97 100 98 100 2.1-5.1 306/2.1=95, 301/3.1=82, 2.4/2508=79, 2523/3.1=66...(21) QD PHE 47 - QD2 LEU 368 far 0 100 0 - 5.3-13.7 Violated in 3 structures by 0.03 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: H GLU 67 + QD2 LEU 68 far 13 76 18 - 3.2-6.2 QE PHE 47 + QD2 LEU 68 far 2 100 3 - 2.4-6.6 QE PHE 47 + QD2 LEU 368 far 0 100 0 - 5.5-13.0 HZ2 TRP 72 + QD2 LEU 368 far 0 100 0 - 5.7-13.2 H TRP 72 + QD2 LEU 68 far 0 85 0 - 6.7-9.2 HZ2 TRP 72 + QD2 LEU 68 far 0 100 0 - 7.1-10.2 H GLU 67 + QD2 LEU 368 far 0 76 0 - 7.1-13.5 H TRP 72 + QD2 LEU 368 far 0 85 0 - 9.8-14.9 Violated in 20 structures by 0.47 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.50 A increased from 4.72 A): 1 out of 4 assignments used, quality = 0.82: H ARG 46 + QD2 LEU 68 OK 82 89 93 100 3.5-5.9 3.4/2505=93, 397/2533=69, 1653/1633=54, 662/2508=52...(9) H LEU 87 - QD2 LEU 68 far 0 98 0 - 6.0-11.0 H LEU 87 - QD2 LEU 368 far 0 98 0 - 7.7-13.4 H ARG 46 - QD2 LEU 368 far 0 89 0 - 7.9-20.3 Violated in 7 structures by 0.05 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 5 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.2-4.6 4.0/2505=70, 3.0/2487=64, 4.1/2508=57, ~2486=53...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 5.3-9.9 H PHE 47 - QD2 LEU 368 far 0 90 0 - 7.5-18.5 H ALA 95 - QD2 LEU 68 far 0 83 0 - 9.5-13.4 HE21 GLN 64 - QD2 LEU 368 far 0 87 0 - 9.6-15.8 Violated in 3 structures by 0.01 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.10 A increased from 3.86 A): 1 out of 5 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 1.9-4.2 970=85, 2.9/809=82, 971/2.1=68, 2528/2.1=61...(11) H LEU 89 - QD2 LEU 68 far 0 73 0 - 6.4-11.3 H LEU 89 - QD2 LEU 368 far 0 73 0 - 7.1-14.4 H LEU 68 - QD2 LEU 368 far 0 85 0 - 9.6-14.5 H ALA 116 - QD2 LEU 368 far 0 68 0 - 9.6-17.7 Violated in 2 structures by 0.01 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: H CYS 69 + QD2 LEU 68 far 4 83 5 - 1.6-5.2 HE ARG 44 + QD2 LEU 368 far 4 73 5 - 3.5-15.0 H LEU 65 + QD2 LEU 68 far 0 83 0 - 5.1-6.5 HE ARG 44 + QD2 LEU 68 far 0 73 0 - 6.1-10.2 H LEU 65 + QD2 LEU 368 far 0 83 0 - 8.8-14.5 H CYS 69 + QD2 LEU 368 far 0 83 0 - 9.6-13.9 Violated in 20 structures by 0.70 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.68: HB2 TRP 72 + HA CYS 69 OK 68 81 90 94 2.6-4.6 122/123=52, 2638=52, 1.8/2553=51, 6.4/213=24...(7) HB2 PHE 47 - HA CYS 69 poor 19 65 35 81 3.0-8.1 ~200=37, ~2547=30, ~2542=30, ~96=26 HB2 PHE 47 - HA CYS 369 far 0 65 0 - 9.8-17.4 Violated in 1 structures by 0.01 A. Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 + HA CYS 69 poor 14 63 23 - 3.6-6.5 HD1 TRP 72 + HA CYS 369 far 0 63 0 - 7.8-17.2 Violated in 16 structures by 0.82 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 5.14 A increased from 4.33 A): 3 out of 8 assignments used, quality = 1.00: QE PHE 47 + HA CYS 69 OK 95 97 98 100 3.7-5.3 91/2.9=76, 311/3.0=74, ~200=53, 312/3.0=44...(13) H TRP 72 + HA CYS 69 OK 86 95 95 96 4.0-5.5 229/2638=57, 3.9/2553=54, 5.7/123=46, 193/6.9=38...(6) HZ2 TRP 72 + HA CYS 69 OK 55 99 55 100 3.1-6.1 188/3.0=87, 5.0/123=54, 4.3/213=54, ~200=42...(11) H GLU 67 - HA CYS 369 poor 15 60 25 - 3.9-12.6 HZ2 TRP 72 - HA CYS 369 lone 2 99 25 8 4.4-13.6 138/8.1=4, ~200=2 H GLU 67 - HA CYS 69 far 0 60 0 - 6.2-7.4 QE PHE 47 - HA CYS 369 far 0 97 0 - 7.3-13.6 H TRP 72 - HA CYS 369 far 0 95 0 - 9.8-13.6 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 3.5-3.6 3.5=100 H LEU 73 - HA CYS 69 far 15 99 15 - 4.3-5.5 H ARG 70 - HA CYS 369 far 0 78 0 - 6.2-11.3 H GLU 41 - HA CYS 69 far 0 81 0 - 7.4-9.0 H LEU 73 - HA CYS 369 far 0 99 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.7-2.9 2.9=100 H CYS 69 - HA CYS 369 far 0 97 0 - 5.9-13.3 H LEU 65 - HA CYS 369 far 0 57 0 - 6.1-15.6 H LEU 65 - HA CYS 69 far 0 57 0 - 7.1-9.9 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 11 assignments used, quality = 0.56: HA ARG 66 + HB3 CYS 69 OK 56 99 60 94 1.7-5.2 2546/1.8=57, 4158/4.0=53, 4234/2557=47, 2431/2560=18...(8) HA ARG 66 - HB3 CYS 369 far 17 99 18 - 3.8-10.3 HA LEU 62 - HB3 CYS 369 far 0 71 0 - 6.2-14.9 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 6.6-10.2 HA GLU 81 - HB3 CYS 369 far 0 65 0 - 6.8-14.0 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 6.9-10.8 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 6.9-14.1 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 8.8-11.7 HA ARG 48 - HB3 CYS 369 far 0 63 0 - 9.0-18.3 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 9.1-13.8 HA LYS 80 - HB3 CYS 369 far 0 90 0 - 9.2-14.5 Violated in 5 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 = 0.87: QD PHE 47 + HB3 CYS 69 OK 87 92 95 100 2.2-5.8 2.2/311=86, 2547/1.8=80, 3165/2557=52, 301/6.0=51...(13) QD PHE 47 - HB3 CYS 369 far 0 92 0 - 6.3-12.9 Violated in 7 structures by 0.05 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 1.7-3.4 4.7=94, 2551/1.8=80, 194/986=65, 991/2559=36...(13) H ARG 70 - HB3 CYS 369 far 0 100 0 - 5.4-9.8 H GLU 41 - HB3 CYS 69 far 0 99 0 - 8.1-11.2 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, 984/1.8=85, 194/2544=41, 91/311=31...(10) H CYS 69 - HB3 CYS 369 far 0 100 0 - 5.3-11.3 Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.50 A increased from 4.89 A): 1 out of 11 assignments used, quality = 0.79: HA ARG 66 + HB2 CYS 69 OK 79 99 80 100 2.3-4.4 2541/1.8=96, 4158/4.0=71, 2429/2561=60, 2431/2563=22...(7) HA ARG 66 - HB2 CYS 369 lone 1 99 25 4 3.8-10.4 2438/200=3 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 6.2-11.1 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 6.7-14.2 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 6.8-11.3 HA GLU 81 - HB2 CYS 369 far 0 65 0 - 7.2-12.9 HA LEU 62 - HB2 CYS 369 far 0 71 0 - 7.3-13.4 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 7.6-13.3 HA LYS 80 - HB2 CYS 369 far 0 90 0 - 8.5-14.2 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 8.5-12.3 HA ARG 48 - HB2 CYS 369 far 0 63 0 - 9.8-17.2 Violated in 0 structures by 0.00 A. Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.89: QD PHE 47 + HB2 CYS 69 OK 89 99 90 100 2.2-6.0 2542/1.8=80, ~311=72, 2.2/312=55, 301/6.0=55...(13) QD PHE 47 - HB2 CYS 369 far 0 99 0 - 6.8-12.2 Violated in 7 structures by 0.13 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 3 out of 8 assignments used, quality = 1.00: HH2 TRP 72 + HB3 CYS 69 OK 93 96 100 98 2.1-4.6 200/1.8=68, 2.5/188=58, 195/2544=45, ~213=39...(9) QE PHE 47 + HB3 CYS 69 OK 88 89 100 100 1.9-4.8 311=82, 2.2/2542=56, 91/986=51, ~2547=44...(13) HZ2 TRP 72 + HB3 CYS 69 OK 49 81 68 90 2.1-5.6 188=55, ~200=45, 186/1.8=26, ~2550=20...(9) H GLU 67 - HB3 CYS 369 poor 20 100 20 - 3.8-10.5 HZ2 TRP 72 - HB3 CYS 369 poor 18 81 23 - 1.9-13.2 HH2 TRP 72 - HB3 CYS 369 far 12 96 13 - 3.2-10.8 H GLU 67 - HB3 CYS 69 far 7 100 8 - 4.5-7.6 QE PHE 47 - HB3 CYS 369 far 0 89 0 - 5.4-12.2 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 = 1.00: HH2 TRP 72 + HB2 CYS 69 OK 95 96 100 99 2.2-4.2 200=76, ~188=61, 195/2551=48, ~213=39...(11) QE PHE 47 + HB2 CYS 69 OK 86 89 98 99 2.0-4.7 311/1.8=71, 2.2/2547=57, 91/984=51, 312=51...(12) HZ2 TRP 72 + HB2 CYS 69 OK 57 81 73 97 1.6-5.6 188/1.8=76, 2.5/200=63, 186=32, ~2549=21...(8) H GLU 67 - HB2 CYS 69 far 10 100 10 - 4.8-6.7 HH2 TRP 72 - HB2 CYS 369 lone 3 96 28 10 2.9-9.3 195/4.7=6, 200=3 HZ2 TRP 72 - HB2 CYS 369 lone 1 81 28 5 1.8-11.7 2.5/200=2 H GLU 67 - HB2 CYS 369 lone 0 100 23 2 2.9-9.8 QE PHE 47 - HB2 CYS 369 far 0 89 0 - 5.9-11.3 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 = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 1.5-2.8 4.7=84, 2544/1.8=72, 194/984=62, 989/6.3=33...(12) H LEU 73 - HB2 CYS 69 far 8 63 13 - 4.4-6.0 H ARG 70 - HB2 CYS 369 far 0 100 0 - 5.3-8.7 H LEU 73 - HB2 CYS 369 far 0 63 0 - 7.3-12.1 H GLU 41 - HB2 CYS 69 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.2-3.5 984=96, 986/1.8=80, 194/2551=43, 987/6.0=26...(9) H CYS 69 - HB2 CYS 369 far 0 100 0 - 5.4-10.6 Violated in 0 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 = 0.85: HB3 TRP 72 + HA CYS 69 OK 85 97 88 100 4.0-5.8 2637=94, 1.8/2638=83, 4.2/123=71, 6.4/213=40...(7) HB3 TRP 72 - HA CYS 369 far 0 97 0 - 9.2-16.9 Violated in 4 structures by 0.03 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.50 A increased from 5.30 A): 2 out of 4 assignments used, quality = 0.52: ?HB3 LEU 73 + HA CYS 69 OK 38 99 50 76 4.5-6.5 992/3.5=52, 2557/3.0=29, 2561/3.0=29 QG2 VAL 88 + HA CYS 69 OK 24 100 25 94 4.8-7.5 2561/3.0=64, 2557/3.0=63, 992/3.5=29, 6.6/2556=21...(6) QG2 VAL 88 - HA CYS 369 far 10 100 10 - 5.3-9.8 Violated in 6 structures by 0.07 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 - 6.8-9.0 QG1 VAL 88 + HA CYS 369 far 0 68 0 - 7.1-11.6 Violated in 20 structures by 1.45 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 = 0.77: QD1 LEU 87 + HA CYS 69 OK 57 81 75 94 3.7-6.0 2560/3.0=49, 2563/3.0=46, 3094/123=31, 2573/4.6=21...(12) ?HB3 LEU 73 + HA CYS 69 OK 47 96 50 97 4.5-6.5 209/123=75, 2636/2638=42, 216/213=35, 2634/2553=29...(8) QD1 LEU 84 - HA CYS 369 far 14 81 18 - 5.0-9.3 QD1 LEU 65 - HA CYS 69 far 5 99 5 - 5.2-8.5 QD1 LEU 87 - HA CYS 369 far 2 81 3 - 5.6-8.3 QD1 LEU 84 - HA CYS 69 far 2 81 3 - 5.8-8.7 QD1 LEU 65 - HA CYS 369 far 0 99 0 - 5.8-12.0 QD2 LEU 89 - HA CYS 69 far 0 76 0 - 9.4-11.7 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.45: QG2 VAL 88 + HB3 CYS 69 OK 45 100 48 96 3.0-6.2 2561/1.8=56, 4234/2541=51, 3165/2542=34, 316/311=31...(8) ?HB3 LEU 73 - HB3 CYS 69 poor 19 99 28 71 3.9-6.6 2554/3.0=40, 992/2544=33, 2561/1.8=28 QG2 VAL 88 - HB3 CYS 369 far 7 100 8 - 3.7-8.6 Violated in 12 structures by 0.41 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.32: ?HB3 LEU 73 + HB3 CYS 69 OK 32 100 33 98 3.9-6.6 2564/1.8=94, 991/2544=52, 1904/6.0=16, 1933/2560=9 Violated in 16 structures by 0.85 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 10 assignments used, quality = 0.85: QD1 LEU 87 + HB3 CYS 69 OK 80 100 88 92 2.1-4.6 2563/1.8=56, 2431/2541=23, 5.0/1116=22, 2556/3.0=21...(12) ?HB3 LEU 73 + HB3 CYS 69 OK 26 95 45 62 3.9-6.6 2556/3.0=27, 2563/1.8=27, 990/2544=19, 205/2549=10 QD1 LEU 65 - HB3 CYS 69 far 17 97 18 - 3.9-7.4 QD1 LEU 87 - HB3 CYS 369 far 15 100 15 - 4.2-6.8 QD1 LEU 65 - HB3 CYS 369 far 2 97 3 - 4.4-10.5 QD1 LEU 84 - HB3 CYS 69 far 0 100 0 - 5.1-7.8 QD1 LEU 84 - HB3 CYS 369 far 0 100 0 - 5.4-8.6 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 8.3-10.4 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 8.4-12.0 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.38: QG2 VAL 88 + HB2 CYS 69 OK 38 100 43 90 3.4-5.4 2557/1.8=53, 2429/2546=36, 3165/2547=31, 316/312=19...(7) ?HB3 LEU 73 - HB2 CYS 69 poor 16 99 23 70 3.7-6.1 2554/3.0=39, 992/2551=33, 2557/1.8=28 QG2 VAL 88 - HB2 CYS 369 far 10 100 10 - 3.6-8.2 Violated in 16 structures by 0.47 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.32: ?HB3 LEU 73 + HB3 CYS 69 OK 32 100 33 98 3.9-6.6 2564/1.8=95, 991/2544=50, 1904/6.0=12, 193/188=8 QG1 VAL 88 - HB3 CYS 369 far 0 68 0 - 5.2-10.9 QG1 VAL 88 - HB3 CYS 69 far 0 68 0 - 5.4-7.8 Violated in 16 structures by 0.85 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 11 assignments used, quality = 0.84: QD1 LEU 87 + HB2 CYS 69 OK 77 100 85 91 1.6-4.3 2560/1.8=59, 6.6/2561=21, 2556/3.0=21, 205/200=20...(11) ?HB3 LEU 73 + HB2 CYS 69 OK 31 95 50 65 3.7-6.1 2556/3.0=27, 2560/1.8=24, 205/200=21, 990/2551=19 QD1 LEU 87 - HB2 CYS 369 poor 20 100 20 - 3.6-6.5 QD1 LEU 65 - HB2 CYS 69 far 12 97 13 - 3.5-7.7 QD1 LEU 84 - HB2 CYS 69 far 5 100 5 - 3.9-7.6 QD1 LEU 65 - HB2 CYS 369 far 5 97 5 - 4.2-10.5 QD1 LEU 84 - HB2 CYS 369 far 2 100 3 - 4.8-8.2 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 8.5-10.4 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.2-12.3 QD2 LEU 89 - HB2 CYS 369 far 0 99 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.29: ?HB3 LEU 73 + HB2 CYS 69 OK 29 100 30 98 3.7-6.1 2562/1.8=95, 991/2551=52, 1904/6.0=12, 1933/2563=6...(6) QG1 VAL 88 - HB2 CYS 369 far 0 68 0 - 5.2-10.1 QG1 VAL 88 - HB2 CYS 69 far 0 68 0 - 5.2-7.1 Violated in 16 structures by 0.50 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.0-4.8 5.2=100 HA ARG 70 + HD3 ARG 370 OK 45 99 48 95 1.6-7.9 2610/2605=67, 1188=44, 2578/1.8=27, 2589/2.9=19...(10) 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 2.2-2.8 3.0=100 ?HB3 LEU 73 - HD3 ARG 370 poor 13 59 23 - 2.4-5.5 HG3 ARG 70 - HD3 ARG 370 far 10 100 10 - 2.0-7.9 HB3 ARG 78 - HD3 ARG 370 far 0 100 0 - 5.5-12.6 HB2 ARG 44 - HD3 ARG 370 far 0 68 0 - 5.7-12.5 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 6.1-11.4 QB ALA 63 - HD3 ARG 370 far 0 81 0 - 8.5-13.2 HB3 LEU 68 - HD3 ARG 370 far 0 95 0 - 8.6-13.8 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 8.7-11.6 QB ALA 63 - HD3 ARG 70 far 0 81 0 - 9.4-13.3 HB2 ARG 44 - HD3 ARG 70 far 0 68 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 4 out of 10 assignments used, quality = 0.91: QD1 LEU 84 + HD3 ARG 370 OK 71 100 73 97 1.8-4.5 2574/2.9=45, 2683/2590=35, 2572/2.9=34, 4322/6.4=33...(17) QD1 LEU 87 + HD3 ARG 370 OK 38 100 65 59 1.7-6.6 2570/1.8=20, 3095/2602=16, 2573/3.2=12, 2572/2.9=10...(10) ?HB3 LEU 73 + HD3 ARG 370 OK 30 95 55 56 2.4-5.5 1003/2605=26, 205/2602=16, 2570/1.8=15, 2572/2.9=7...(7) QD1 LEU 87 + HD3 ARG 70 OK 30 100 38 79 1.2-6.2 2574/3.0=36, 2573/3.2=27, 2572/3.0=24, 2570/1.8=16...(9) QD1 LEU 84 - HD3 ARG 70 poor 12 100 43 28 2.9-6.0 2570/1.8=6, 2572/3.0=4, 2574/2585=4, 2573/3.2=3...(10) ?HB3 LEU 73 - HD3 ARG 70 poor 6 95 23 29 3.8-8.7 990/6.1=15, 2556/8.0=11, 205/2602=6 QD1 LEU 65 - HD3 ARG 70 far 0 97 0 - 6.1-11.5 QD1 LEU 65 - HD3 ARG 370 far 0 97 0 - 6.8-11.9 QD2 LEU 89 - HD3 ARG 70 far 0 99 0 - 8.6-15.0 QD2 LEU 89 - HD3 ARG 370 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 16 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.0 3.0=100 QB LEU 84 - HD3 ARG 370 poor 18 97 25 74 3.1-4.7 2577/1.8=16, 2.3/4315=15, ~2574=14, 4249/6.0=14...(13) QE MET 83 - HD3 ARG 370 poor 17 63 28 - 2.0-9.0 HG2 ARG 70 - HD3 ARG 370 poor 13 100 33 41 1.6-8.6 3.9/1188=16, 2608/2605=10, 2585=7, 2607/2597=5...(8) ?HB3 LEU 73 - HD3 ARG 370 poor 8 29 28 - 2.4-5.5 QB LEU 84 - HD3 ARG 70 lone 4 97 28 16 1.0-7.3 3117/2567=4, 2577/1.8=3, 2.3/2567=3, ~2570=2...(6) QE MET 83 - HD3 ARG 70 far 0 63 0 - 5.5-8.0 HB2 LEU 86 - HD3 ARG 370 far 0 85 0 - 5.9-11.6 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 5.9-13.5 QD LYS 80 - HD3 ARG 370 far 0 100 0 - 7.2-11.8 HG2 ARG 78 - HD3 ARG 370 far 0 76 0 - 7.6-14.6 HB2 LEU 62 - HD3 ARG 370 far 0 99 0 - 8.5-16.5 HG LEU 89 - HD3 ARG 70 far 0 93 0 - 8.9-17.6 QD LYS 80 - HD3 ARG 70 far 0 100 0 - 9.0-13.2 HG2 ARG 78 - HD3 ARG 70 far 0 76 0 - 9.8-13.6 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 8 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.5-3.4 3.2=100 QB ARG 70 - HD3 ARG 370 far 12 100 13 - 2.6-7.4 QG PRO 75 - HD3 ARG 70 far 2 100 3 - 3.6-8.4 QG PRO 75 - HD3 ARG 370 far 2 100 3 - 3.7-7.5 QB GLU 76 - HD3 ARG 370 far 0 99 0 - 4.4-9.3 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 6.8-11.2 QB GLN 82 - HD3 ARG 370 far 0 90 0 - 7.6-11.7 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 7.9-13.9 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 4 out of 10 assignments used, quality = 0.85: QD1 LEU 84 + HD2 ARG 370 OK 53 100 55 96 1.0-5.7 2574/2.9=44, 2572/2.9=32, 4322/6.4=30, 2567/1.8=28...(19) QD1 LEU 87 + HD2 ARG 370 OK 38 100 53 73 1.6-7.7 3115/1922=20, 3095/2601=16, 2567/1.8=15, 3117/2577=12...(14) QD1 LEU 87 + HD2 ARG 70 OK 32 100 38 86 1.4-6.1 2574/3.0=35, 2573/3.2=25, 2572/3.0=23, 4270/1922=18...(14) ?HB3 LEU 73 + HD2 ARG 370 OK 26 95 48 56 3.2-5.7 205/2601=16, 1003/2606=15, 2567/1.8=15, 1918/1922=7...(10) ?HB3 LEU 73 - HD2 ARG 70 far 17 95 18 - 2.6-8.4 QD1 LEU 84 - HD2 ARG 70 poor 11 100 23 48 2.3-6.9 4312/1922=14, 3067/1783=14, 3067/1783=7, 2997/1922=6...(12) QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 5.3-10.5 QD1 LEU 65 - HD2 ARG 370 far 0 97 0 - 6.7-11.4 QD2 LEU 89 - HD2 ARG 70 far 0 99 0 - 8.5-14.7 QD2 LEU 89 - HD2 ARG 370 far 0 99 0 - 9.6-12.8 Violated in 5 structures by 0.11 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 HG3 ARG 70 - HD2 ARG 370 far 5 100 5 - 3.3-8.1 ?HB3 LEU 73 - HD2 ARG 70 far 4 58 8 - 2.6-8.4 ?HB3 LEU 73 - HD2 ARG 370 far 4 58 8 - 3.2-5.7 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 5.1-10.5 HB3 ARG 78 - HD2 ARG 370 far 0 100 0 - 6.3-13.4 QB ALA 63 - HD2 ARG 370 far 0 90 0 - 8.2-12.7 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 8.9-13.3 HB3 LEU 68 - HD2 ARG 370 far 0 87 0 - 9.5-13.6 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 2 out of 9 assignments used, quality = 0.64: QD1 LEU 84 + HG3 ARG 370 OK 46 89 55 95 1.5-4.7 2574/1.8=46, 2680/2678=42, 4322/5.5=30, 2683/2594=29...(13) QD1 LEU 87 + HG3 ARG 70 OK 33 89 50 74 2.0-5.9 2574/1.8=37, 2573/2.5=24, 2570/3.0=10, 990/4.9=9...(10) QD1 LEU 87 - HG3 ARG 370 poor 13 89 35 42 1.3-7.5 2570/2.9=12, 2573/2.5=11, 2567/2.9=10, 3117/2579=7...(8) ?HB3 LEU 73 - HG3 ARG 370 poor 8 82 28 35 1.9-6.2 2570/2.9=12, 2567/2.9=12, 1003/2604=8, 2573/2.5=5...(6) ?HB3 LEU 73 - HG3 ARG 70 far 6 82 8 - 3.6-7.4 QD1 LEU 84 - HG3 ARG 70 lone 6 89 33 19 1.2-6.5 3026/2604=5, 2570/3.0=3, 2567/3.0=3, 2573/2.5=3...(8) QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 6.9-11.2 QD1 LEU 65 - HG3 ARG 370 far 0 85 0 - 7.3-12.7 QD2 LEU 89 - HG3 ARG 70 far 0 88 0 - 9.6-14.5 Violated in 8 structures by 0.19 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 3 out of 12 assignments used, quality = 0.76: QD1 LEU 87 + QB ARG 70 OK 46 100 60 77 1.6-5.3 2574/2.5=32, 2572/2.5=20, 2560/6.3=16, 2563/6.3=15...(9) QD1 LEU 84 + QB ARG 370 OK 45 100 48 94 1.2-5.9 4322/4.0=46, 2574/2.5=40, 2572/2.5=29, ~4249=22...(14) QD1 LEU 87 + QB ARG 370 OK 21 100 50 41 1.7-6.3 2570/3.2=11, 3117/2581=10, 2567/3.2=9, 2572/2.5=8...(7) ?HB3 LEU 73 - QB ARG 370 poor 7 95 28 28 1.5-6.4 2570/3.2=12, 2567/3.2=11, 2572/2.5=7, 990/3.3=2 QD1 LEU 84 - QB ARG 70 poor 6 100 28 21 1.8-5.8 ~4249=4, 2572/2.5=4, 2570/3.2=3, 2567/3.2=3...(10) QD1 LEU 65 - QB ARG 70 far 0 97 0 - 6.0-8.3 QD1 LEU 65 - QB ARG 370 far 0 97 0 - 7.2-10.5 QD2 LEU 89 - QB ARG 370 far 0 99 0 - 8.2-13.5 QD2 LEU 89 - QB ARG 70 far 0 99 0 - 8.4-11.4 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 9.3-13.9 QD2 LEU 45 - QB ARG 370 far 0 93 0 - 9.9-16.0 Violated in 11 structures by 0.41 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 2 out of 9 assignments used, quality = 0.44: QD1 LEU 84 + HG2 ARG 370 OK 28 77 45 80 2.4-6.0 2572/1.8=28, 4322/5.5=24, 2573/2.5=19, 4315/2.9=15...(14) QD1 LEU 87 + HG2 ARG 70 OK 22 77 43 69 1.3-5.2 2573/2.5=20, 2572/1.8=20, 3117=12, 2.1/3114=9...(12) QD1 LEU 87 - HG2 ARG 370 poor 19 77 25 - 2.5-7.5 QD1 LEU 84 - HG2 ARG 70 poor 15 77 20 - 1.7-5.0 ?HB3 LEU 73 - HG2 ARG 370 poor 14 70 20 - 2.5-7.0 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 6.5-10.9 QD1 LEU 65 - HG2 ARG 370 far 0 73 0 - 7.9-11.9 QD2 LEU 89 - HG2 ARG 70 far 0 76 0 - 8.4-13.8 Violated in 11 structures by 0.81 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 HG3 ARG 70 - HG2 ARG 370 poor 17 77 23 - 1.4-8.5 ?HB3 LEU 73 - HG2 ARG 370 far 4 39 10 - 2.5-7.0 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 6.1-11.6 HB3 LYS 80 - HG2 ARG 370 far 0 46 0 - 6.2-10.5 HB3 ARG 78 - HG2 ARG 370 far 0 77 0 - 7.0-11.1 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 7.3-10.5 HB2 ARG 44 - HG2 ARG 370 far 0 54 0 - 7.9-13.8 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.5-10.8 HB2 ARG 44 - HG2 ARG 70 far 0 54 0 - 8.9-12.6 QB ALA 63 - HG2 ARG 370 far 0 48 0 - 9.2-12.2 HB3 LEU 68 - HG2 ARG 370 far 0 74 0 - 9.3-14.4 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 9.6-12.6 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 8 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 1.9-3.1 3.2=100 QG PRO 75 - HD2 ARG 370 far 2 100 3 - 3.1-8.5 QB ARG 70 - HD2 ARG 370 far 0 100 0 - 4.0-7.9 QB GLU 76 - HD2 ARG 370 far 0 99 0 - 4.9-9.8 QG PRO 75 - HD2 ARG 70 far 0 100 0 - 5.0-8.1 QB GLN 82 - HD2 ARG 370 far 0 90 0 - 6.8-13.0 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 7.7-11.2 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.5-14.3 Violated in 0 structures by 0.00 A. Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 2 out of 15 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.3-3.0 3.0=100 QB LEU 84 + HD2 ARG 370 OK 29 97 40 75 1.9-5.7 2.3/2570=12, ~2574=12, 4249/6.0=12, 2581/3.2=11...(18) QE MET 83 - HD2 ARG 370 far 11 63 18 - 2.9-9.5 HG2 ARG 70 - HD2 ARG 370 far 10 100 10 - 2.7-8.9 QB LEU 84 - HD2 ARG 70 poor 6 97 28 23 1.7-7.7 3117/2570=5, 2939/1922=3, 2938/1783=3, 2.3/2570=3...(10) ?HB3 LEU 73 - HD2 ARG 70 far 2 29 8 - 2.6-8.4 ?HB3 LEU 73 - HD2 ARG 370 far 1 29 5 - 3.2-5.7 HB2 LEU 86 - HD2 ARG 370 far 0 85 0 - 5.8-13.0 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.9-8.4 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 6.5-13.1 QD LYS 80 - HD2 ARG 370 far 0 100 0 - 6.9-13.2 HB2 LEU 62 - HD2 ARG 370 far 0 99 0 - 7.7-16.2 HG2 ARG 78 - HD2 ARG 370 far 0 76 0 - 8.6-15.4 QD LYS 80 - HD2 ARG 70 far 0 100 0 - 9.0-13.3 HG LEU 89 - HD2 ARG 70 far 0 93 0 - 9.3-17.0 Violated in 0 structures by 0.00 A. Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 1.7-4.6 5.2=96, 1193/3.0=72, 213/3.0=58, 1188/1.8=55...(14) HA ARG 70 + HD2 ARG 370 OK 42 99 48 89 2.9-8.3 1188/1.8=43, 314/2606=36, 214=24, 2589/2.9=18...(11) 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 15 assignments used, quality = 0.90: HG2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 1.8-1.8 1.8=100 QB LEU 84 - HG3 ARG 370 poor 16 85 28 70 1.8-5.2 2.3/2572=17, ~2574=15, 4249/5.0=14, 2581/2.5=12...(14) ?HB3 LEU 73 - HG3 ARG 370 poor 6 23 25 - 1.9-6.2 HG2 ARG 70 - HG3 ARG 370 lone 4 90 23 17 1.4-8.5 3.9/2589=5, 1193/4.0=5, 2568/2.9=4, ~2568=2 QB LEU 84 - HG3 ARG 70 lone 3 85 25 15 1.6-7.5 3117/2572=7, 2.3/2572=2, 2577/3.0=2, 2568/3.0=1 QE MET 83 - HG3 ARG 370 far 0 51 0 - 3.6-7.2 QE MET 83 - HG3 ARG 70 far 0 51 0 - 4.5-8.2 QD LYS 80 - HG3 ARG 370 far 0 89 0 - 6.9-11.1 HB2 LEU 86 - HG3 ARG 70 far 0 71 0 - 7.3-12.1 HB2 LEU 86 - HG3 ARG 370 far 0 71 0 - 7.5-13.2 QD LYS 80 - HG3 ARG 70 far 0 89 0 - 7.7-12.9 HG2 ARG 78 - HG3 ARG 370 far 0 63 0 - 8.8-13.0 HG2 ARG 78 - HG3 ARG 70 far 0 63 0 - 9.8-13.4 HG LEU 89 - HG3 ARG 70 far 0 80 0 - 9.9-16.6 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 10 assignments used, quality = 0.87: QB ARG 70 + HG3 ARG 70 OK 87 87 100 100 2.1-2.4 2.5=100 QG PRO 75 - HG3 ARG 370 far 16 90 18 - 1.8-7.0 QB ARG 70 - HG3 ARG 370 far 15 87 18 - 3.0-7.4 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 3.9-15.4 QB GLU 76 - HG3 ARG 370 far 0 89 0 - 4.3-10.0 QG PRO 75 - HG3 ARG 70 far 0 90 0 - 4.8-6.9 HB2 GLU 81 - HG3 ARG 370 far 0 53 0 - 5.9-13.2 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 6.6-13.6 QB GLU 76 - HG3 ARG 70 far 0 89 0 - 7.6-9.5 QB GLN 82 - HG3 ARG 370 far 0 83 0 - 7.9-11.8 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 2 out of 19 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.5 2.5=100 QB LEU 84 + QB ARG 370 OK 23 97 45 53 1.2-6.6 4249/3.3=14, 2.3/2573=10, 285/4.0=9, 2577/3.2=6...(12) ?HB3 LEU 73 - QB ARG 370 poor 7 29 23 - 1.5-6.4 HG2 ARG 70 - QB ARG 370 far 2 100 3 - 2.5-8.5 QB LEU 84 - QB ARG 70 far 2 97 3 - 1.8-6.3 HG3 ARG 123 - HB2 GLU 353 far 2 85 3 - 2.9-15.3 QE MET 83 - QB ARG 370 far 0 63 0 - 4.2-7.3 QE MET 83 - QB ARG 70 far 0 63 0 - 4.8-7.4 QD LYS 80 - QB ARG 370 far 0 100 0 - 5.5-11.5 QD LYS 80 - QB ARG 70 far 0 100 0 - 5.7-12.0 HB2 LEU 86 - QB ARG 370 far 0 85 0 - 7.2-12.2 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 7.5-9.7 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 8.3-15.0 HB2 LEU 62 - QB ARG 370 far 0 99 0 - 8.5-13.9 HG2 ARG 78 - QB ARG 370 far 0 76 0 - 9.0-12.9 HG LEU 89 - QB ARG 70 far 0 93 0 - 9.0-13.4 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.4-11.9 HG LEU 89 - QB ARG 370 far 0 93 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 0 out of 8 assignments used, quality = 0.00: QG2 THR 56 - HB2 GLU 53 far 10 77 13 - 3.7-6.5 ?HB3 LEU 73 - QB ARG 370 lone 3 88 28 12 1.5-6.4 239/3.2=3, 2679/1010=3, 1902/2.5=2, 1905/2.5=2 ?HB3 LEU 73 - QB ARG 70 far 2 88 3 - 4.3-5.8 QG2 THR 56 - HB2 GLU 353 far 0 77 0 - 4.7-15.4 HG3 GLN 91 - QB ARG 70 far 0 87 0 - 8.3-12.8 HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.7-12.3 HB3 LEU 62 - QB ARG 370 far 0 89 0 - 8.9-12.5 HG3 GLN 91 - QB ARG 370 far 0 87 0 - 9.0-13.8 Violated in 17 structures by 0.36 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 2.5-3.4 3.2=100 HD3 PRO 75 + QB ARG 370 OK 30 97 35 88 2.8-7.3 2678/2.5=51, ~2594=33, ~2590=24, 1010=22...(8) HD3 ARG 70 - QB ARG 370 far 15 100 15 - 2.6-7.4 QD ARG 74 - QB ARG 70 poor 13 65 20 - 1.6-7.6 HD3 PRO 75 - QB ARG 70 far 10 97 10 - 3.9-6.2 HD2 ARG 44 - QB ARG 370 far 0 92 0 - 4.4-11.4 HD2 ARG 44 - QB ARG 70 far 0 92 0 - 6.1-9.6 QD ARG 74 - QB ARG 370 far 0 65 0 - 6.2-9.0 Violated in 0 structures by 0.00 A. Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 1 out of 10 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 1.9-3.1 3.2=100 HA LEU 73 - QB ARG 370 poor 17 100 25 68 1.9-7.8 2.9/2582=46, 2588/2.5=9, 2586/2.5=9, ~1899=5...(13) HD2 ARG 70 - QB ARG 370 far 0 100 0 - 4.0-7.9 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 5.8-10.0 HA LEU 73 - QB ARG 70 far 0 100 0 - 5.8-7.6 HB2 PHE 50 - HB2 GLU 53 far 0 46 0 - 7.8-13.4 QD ARG 46 - QB ARG 70 far 0 73 0 - 9.0-11.8 HD3 PRO 97 - HB2 GLU 353 far 0 85 0 - 9.1-16.1 QD ARG 103 - HB2 GLU 353 far 0 77 0 - 9.8-21.3 HB2 PHE 50 - QB ARG 70 far 0 60 0 - 10.0-14.2 Violated in 0 structures by 0.00 A. Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 2 out of 8 assignments used, quality = 0.80: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-3.0 3.0=100 HD3 PRO 75 + HG2 ARG 370 OK 24 76 35 90 1.5-7.8 2678/1.8=56, ~2594=37, 2680/2574=24, ~2590=24...(9) HD3 PRO 75 - HG2 ARG 70 poor 17 76 23 - 3.2-5.8 HD3 ARG 70 - HG2 ARG 370 poor 10 74 35 38 1.6-8.6 1188/4.0=17, 2568=10, 2597/5.0=5, 5.2/1193=5...(8) QD ARG 74 - HG2 ARG 70 far 3 54 5 - 3.3-8.1 QD ARG 74 - HG2 ARG 370 far 0 54 0 - 6.1-9.4 HD2 ARG 44 - HG2 ARG 370 far 0 73 0 - 6.1-12.7 HD2 ARG 44 - HG2 ARG 70 far 0 73 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.3-3.0 3.0=100 HD2 ARG 70 - HG2 ARG 370 poor 15 75 20 - 2.7-8.9 HA LEU 73 - HG2 ARG 370 poor 14 78 28 67 1.9-8.9 ~2582=27, 2588/1.8=12, 3.6/2608=12, 2584/2.5=10...(16) HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.1-8.6 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.89: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.2-2.8 3.0=100 HD3 PRO 75 + HG3 ARG 370 OK 24 89 30 92 1.6-6.6 2678=57, 1.8/2594=46, ~2590=23, 2680/2572=17...(10) HD3 ARG 70 - HG3 ARG 370 far 11 86 13 - 2.0-7.9 QD ARG 74 - HG3 ARG 70 far 3 65 5 - 3.3-8.9 HD3 PRO 75 - HG3 ARG 70 far 2 89 3 - 3.8-6.1 HD2 ARG 44 - HG3 ARG 370 far 0 85 0 - 5.8-11.9 QD ARG 74 - HG3 ARG 370 far 0 65 0 - 6.6-8.9 HD2 ARG 44 - HG3 ARG 70 far 0 85 0 - 8.8-11.9 Violated in 0 structures by 0.00 A. Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 1 out of 4 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-3.0 3.0=100 HA LEU 73 - HG3 ARG 370 poor 16 89 28 63 1.7-8.4 ~2582=21, 6.7/2678=13, 3.6/2604=11, 2586/1.8=10...(15) HD2 ARG 70 - HG3 ARG 370 far 4 90 5 - 3.3-8.1 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 5.3-9.1 Violated in 0 structures by 0.00 A. Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.93: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.3-3.5 3.9=100 HA ARG 70 + HG3 ARG 370 OK 24 90 35 77 2.6-5.9 1188/2.9=30, 2688/2678=24, 2610/2604=16, 1193/1.8=15...(10) Violated in 0 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 1 out of 7 assignments used, quality = 0.34: HD2 PRO 75 + HD3 ARG 370 OK 34 100 35 98 3.5-9.3 2594/2.9=71, ~2678=56, 4.8/2605=47, 2683/2567=18...(13) HA GLN 71 - HD3 ARG 70 poor 20 89 23 - 2.5-7.4 HB3 SER 79 - HD3 ARG 370 far 2 100 3 - 4.5-14.9 HD2 PRO 75 - HD3 ARG 70 lone 2 100 25 9 3.5-7.7 2685/3.2=5, 2683/2567=3 HA GLN 71 - HD3 ARG 370 far 0 89 0 - 6.1-10.2 HA GLN 91 - HD3 ARG 70 far 0 68 0 - 8.3-17.7 HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 8.4-13.6 Violated in 13 structures by 1.99 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 67 + HD3 ARG 70 far 2 100 3 - 4.0-6.9 HA LEU 86 + HD3 ARG 70 far 0 76 0 - 5.7-13.5 HA GLU 67 + HD3 ARG 370 far 0 100 0 - 6.0-9.9 HA LEU 86 + HD3 ARG 370 far 0 76 0 - 7.0-10.7 HA GLU 76 + HD3 ARG 370 far 0 83 0 - 7.5-11.2 HA3 GLY 39 + HD3 ARG 370 far 0 100 0 - 7.8-15.3 HA GLU 76 + HD3 ARG 70 far 0 83 0 - 8.8-12.7 Violated in 19 structures by 1.10 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 1 out of 6 assignments used, quality = 0.21: HA GLN 71 + HD2 ARG 70 OK 21 81 28 95 2.9-6.7 ~273=47, 2.9/274=42, ~276=37, ~2098=36...(9) HD2 PRO 75 - HD2 ARG 370 far 8 100 8 - 3.3-10.3 HD2 PRO 75 - HD2 ARG 70 far 3 100 3 - 4.8-7.6 HB3 SER 79 - HD2 ARG 370 far 0 100 0 - 5.1-15.5 HA GLN 71 - HD2 ARG 370 far 0 81 0 - 7.2-10.2 HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.2-15.0 Violated in 10 structures by 0.61 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 0 out of 6 assignments used, quality = 0.00: HA GLU 67 - HD2 ARG 70 poor 19 100 25 77 4.0-6.0 2596/3.0=43, 196/6.1=24, 2481/6.3=23, 1323/3.2=21...(6) HA LEU 86 - HD2 ARG 70 far 0 65 0 - 5.6-12.7 HA GLU 67 - HD2 ARG 370 far 0 100 0 - 6.3-9.8 HA LEU 86 - HD2 ARG 370 far 0 65 0 - 6.4-11.9 HA GLU 76 - HD2 ARG 370 far 0 73 0 - 7.7-11.3 HA3 GLY 39 - HD2 ARG 370 far 0 99 0 - 8.1-16.6 Violated in 20 structures by 0.74 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 1 out of 6 assignments used, quality = 0.22: HD2 PRO 75 + HG3 ARG 370 OK 22 89 25 97 3.0-8.3 1.8/2678=84, 2590/2.9=52, 2683/2572=20, 4.8/2604=17...(10) HD2 PRO 75 - HG3 ARG 70 far 11 89 13 - 4.4-6.5 HA GLN 71 - HG3 ARG 70 far 10 56 18 - 3.3-6.4 HB3 SER 79 - HG3 ARG 370 far 0 87 0 - 5.4-13.0 HA GLN 71 - HG3 ARG 370 far 0 56 0 - 6.7-8.8 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 6.8-14.0 Violated in 16 structures by 2.09 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.50 A increased from 4.93 A): 1 out of 6 assignments used, quality = 0.63: HA GLU 67 + HG3 ARG 70 OK 63 89 73 98 4.0-6.5 2593/3.0=88, 2481/5.0=52, 196/4.9=51, 1323/2.5=32 HA LEU 86 - HG3 ARG 70 far 0 53 0 - 6.4-12.4 HA GLU 67 - HG3 ARG 370 far 0 89 0 - 6.6-10.5 HA GLU 76 - HG3 ARG 370 far 0 60 0 - 7.1-11.6 HA LEU 86 - HG3 ARG 370 far 0 53 0 - 7.3-12.5 HA3 GLY 39 - HG3 ARG 370 far 0 88 0 - 9.2-17.2 Violated in 13 structures by 0.30 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.50 A increased from 5.02 A): 3 out of 5 assignments used, quality = 0.85: H ARG 70 + HD3 ARG 70 OK 65 100 65 100 2.5-6.1 989/3.2=98, 2607/3.0=85, 6.1=74, 222/273=72...(15) H LEU 73 + HD3 ARG 370 OK 34 60 65 87 4.1-6.5 4.6/2605=60, 7.4/2590=32, 319/1188=20, 2599/1.8=13...(8) H ARG 70 + HD3 ARG 370 OK 34 100 38 90 2.6-7.1 3.0/1188=42, 195/2602=40, ~2578=17, 2599/1.8=16...(14) H LEU 73 - HD3 ARG 70 far 11 60 18 - 4.8-7.5 H GLU 41 - HD3 ARG 370 far 3 100 3 - 5.6-13.1 Violated in 0 structures by 0.00 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 poor 18 89 20 - 4.0-8.2 HE ARG 44 + HD3 ARG 70 far 0 89 0 - 7.0-11.6 H ARG 66 + HD3 ARG 70 far 0 68 0 - 7.3-10.9 H ARG 66 + HD3 ARG 370 far 0 68 0 - 7.3-12.7 H LEU 65 + HD3 ARG 70 far 0 81 0 - 9.0-13.6 H LEU 65 + HD3 ARG 370 far 0 81 0 - 9.5-15.4 Violated in 20 structures by 1.36 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 5.40 A increased from 4.80 A): 3 out of 5 assignments used, quality = 0.97: H ARG 70 + HD2 ARG 70 OK 94 99 95 100 1.5-5.6 989/3.2=96, 2607/3.0=78, 6.1=70, 196/2593=54...(15) H ARG 70 + HD2 ARG 370 OK 29 99 33 89 3.9-7.6 195/2601=40, ~1188=31, 3.0/2578=22, 2597/1.8=20...(14) H LEU 73 + HD2 ARG 370 OK 23 76 35 87 4.9-6.8 4.6/2606=36, 2597/1.8=20, 4.7/1922=19, 4.0/1899=19...(12) H LEU 73 - HD2 ARG 70 poor 17 76 23 - 3.7-7.5 H GLU 41 - HD2 ARG 370 far 2 99 3 - 5.4-13.2 Violated in 0 structures by 0.00 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: HE ARG 44 + HD2 ARG 370 far 11 89 13 - 3.0-7.9 HE ARG 44 + HD2 ARG 70 far 2 89 3 - 5.3-11.5 H ARG 66 + HD2 ARG 70 far 0 68 0 - 6.3-9.8 H ARG 66 + HD2 ARG 370 far 0 68 0 - 6.4-12.0 H LEU 65 + HD2 ARG 70 far 0 81 0 - 8.2-12.4 H LEU 65 + HD2 ARG 370 far 0 81 0 - 8.7-14.9 Violated in 19 structures by 1.03 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 1 out of 8 assignments used, quality = 0.42: HH2 TRP 72 + HD2 ARG 370 OK 42 95 53 84 3.0-7.0 2602/1.8=52, 184=47, 207/1783=12, 206/1922=8...(11) HH2 TRP 72 - HD2 ARG 70 poor 17 95 28 66 2.3-8.4 195/6.1=32, 184=22, 2602/1.8=19, 207/1783=6...(8) HZ2 TRP 72 - HD2 ARG 370 far 12 83 15 - 4.0-6.4 QE PHE 47 - HD2 ARG 70 far 11 90 13 - 4.5-9.9 HZ2 TRP 72 - HD2 ARG 70 far 6 83 8 - 4.3-10.4 H GLU 67 - HD2 ARG 70 far 0 100 0 - 5.8-8.4 H GLU 67 - HD2 ARG 370 far 0 100 0 - 6.2-11.4 QE PHE 47 - HD2 ARG 370 far 0 90 0 - 7.4-10.3 Violated in 11 structures by 0.67 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 1 out of 8 assignments used, quality = 0.41: HH2 TRP 72 + HD3 ARG 370 OK 41 95 60 72 3.2-6.0 2601/1.8=62, 195/2597=11, 3095/2567=6, 195/6.0=5...(6) HH2 TRP 72 - HD3 ARG 70 poor 15 95 28 58 2.6-8.5 195/6.1=37, 184/1.8=29, 3095/2567=5 HZ2 TRP 72 - HD3 ARG 370 far 12 83 15 - 4.2-7.2 HZ2 TRP 72 - HD3 ARG 70 far 6 83 8 - 4.9-10.7 QE PHE 47 - HD3 ARG 70 far 2 90 3 - 5.2-11.0 H GLU 67 - HD3 ARG 70 far 0 100 0 - 6.2-9.2 H GLU 67 - HD3 ARG 370 far 0 100 0 - 7.4-11.7 QE PHE 47 - HD3 ARG 370 far 0 90 0 - 7.4-10.8 Violated in 8 structures by 0.17 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 3.3-4.8 4.9=100 H ARG 70 - HG3 ARG 370 poor 18 90 28 74 3.8-7.8 ~1188=20, 3.0/2589=17, 2597/2.9=15, 2599/2.9=12...(13) H LEU 73 - HG3 ARG 70 poor 17 49 35 - 4.1-6.7 H LEU 73 - HG3 ARG 370 poor 16 49 33 - 3.2-7.2 H GLU 41 - HG3 ARG 370 far 0 90 0 - 7.1-14.5 Violated in 0 structures by 0.00 A. Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 5.50 A increased from 4.94 A): 2 out of 2 assignments used, quality = 0.88: H ARG 74 + HG3 ARG 70 OK 70 87 83 97 3.4-6.3 2610/3.9=83, 2608/1.8=47, 291/8.1=29, 995/2.5=27...(8) H ARG 74 + HG3 ARG 370 OK 60 87 70 99 3.9-6.1 2605/2.9=79, 4.8/2678=66, 4.8/2594=63, 2606/2.9=44...(10) Violated in 6 structures by 0.12 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.41: H ARG 74 + HD3 ARG 370 OK 41 99 45 93 2.2-7.5 4.8/2590=47, 2606/1.8=43, 2610/1188=33, 2604/2.9=28...(12) H ARG 74 - HD3 ARG 70 far 15 99 15 - 3.8-6.6 H ARG 48 - HD3 ARG 370 far 0 63 0 - 9.8-16.4 Violated in 11 structures by 1.94 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 2 out of 2 assignments used, quality = 0.56: H ARG 74 + HD2 ARG 370 OK 44 100 45 98 3.3-7.9 2605/1.8=84, 2604/2.9=30, 2608/2.9=29, 314/2578=20...(14) H ARG 74 + HD2 ARG 70 OK 21 100 23 93 4.6-6.8 314/5.2=66, 3659/3.0=42, 2604/3.0=35, 995/3.2=26...(9) Violated in 11 structures by 0.30 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 = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.7-4.5 989/2.5=93, 4.9=78, 3.0/1193=64, 222/5.0=45...(16) H ARG 70 - HG2 ARG 370 far 10 77 13 - 4.2-9.0 H GLU 41 - HG2 ARG 370 far 0 77 0 - 8.2-14.9 Violated in 0 structures by 0.00 A. Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 5.50 A increased from 4.89 A): 2 out of 2 assignments used, quality = 0.81: H ARG 74 + HG2 ARG 70 OK 66 78 88 97 3.3-5.7 314/3.9=83, 2604/1.8=43, 291/8.1=30, 995/2.5=28...(10) H ARG 74 + HG2 ARG 370 OK 45 78 60 96 2.8-6.3 2605/2.9=76, 2606/2.9=48, 2604/1.8=37, 4.8/2585=16...(11) Violated in 1 structures by 0.01 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 2.4-2.6 3.0=100 H ARG 70 - HA ARG 370 far 0 100 0 - 5.8-6.8 H GLU 41 - HA ARG 370 far 0 100 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 2.5-3.9 314=100, 290/319=43, 4.6/1904=21, 4.8/2688=19...(14) H ARG 74 - HA ARG 370 far 0 100 0 - 5.2-7.1 Violated in 1 structures by 0.00 A. Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 1 out of 10 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 poor 10 81 25 51 1.6-6.3 2.5/2452=18, 2253/271=17, 5.5/2488=15, 279/3.5=9 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.6-7.0 QB GLU 85 - HG2 GLN 371 far 0 83 0 - 6.5-15.1 QB GLU 85 - HG2 GLN 71 far 0 83 0 - 7.4-13.9 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 7.9-12.3 QB GLU 67 - HG2 GLN 371 far 0 81 0 - 8.0-13.4 HG3 MET 83 - HG2 GLN 71 far 0 99 0 - 8.5-13.4 HG3 MET 83 - HG2 GLN 371 far 0 99 0 - 8.7-14.5 QG GLU 90 - HG2 GLN 71 far 0 100 0 - 9.8-14.3 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 13 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.1-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.3-3.0 3.0=100 HG2 GLU 113 - HB3 GLN 364 far 6 83 8 - 1.5-16.5 QG GLN 82 - QB GLN 371 far 0 99 0 - 6.1-16.6 HG2 GLU 113 - HB3 GLN 64 far 0 83 0 - 7.2-16.5 HG3 GLN 59 - HB3 GLN 364 far 0 90 0 - 7.2-14.7 HG3 GLN 71 - HB3 GLN 64 far 0 90 0 - 7.4-13.6 HG3 GLN 64 - HB3 GLN 364 far 0 49 0 - 7.8-17.5 QB GLU 90 - HB3 GLN 364 far 0 74 0 - 8.2-15.6 QB GLU 90 - QB GLN 71 far 0 87 0 - 8.6-12.2 QG GLN 82 - QB GLN 71 far 0 99 0 - 8.6-13.9 QB GLU 90 - HB3 GLN 64 far 0 74 0 - 9.7-13.5 HG3 GLN 59 - HB3 GLN 64 far 0 90 0 - 9.9-13.7 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 9 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 0 76 0 - 5.0-16.4 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.1-9.6 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 5.7-9.1 HG2 GLN 71 - QG GLN 382 far 0 99 0 - 6.5-17.9 QB PRO 40 - QG GLN 82 far 0 75 0 - 7.7-12.1 HA ARG 44 - HG3 GLN 371 far 0 83 0 - 7.9-19.0 HG2 GLN 71 - QG GLN 82 far 0 99 0 - 8.3-14.9 HG2 GLN 64 - HG3 GLN 71 far 0 95 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 5 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 3 63 5 - 4.0-7.4 QB ALA 63 + HG2 GLN 371 far 0 98 0 - 9.0-13.1 QG ARG 74 + HG2 GLN 371 far 0 63 0 - 9.8-13.0 Violated in 20 structures by 1.47 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 3 62 5 - 2.9-11.1 QG ARG 74 + HG3 GLN 71 far 2 63 3 - 4.2-7.0 QG ARG 74 + QG GLN 382 far 0 62 0 - 9.0-13.4 QB ALA 63 + HG3 GLN 371 far 0 98 0 - 9.2-13.8 QB ALA 63 + HG3 GLN 71 far 0 98 0 - 9.4-13.7 QB ALA 63 + QG GLN 382 far 0 98 0 - 9.5-15.7 Violated in 20 structures by 1.41 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 - 7.0-11.3 QG1 VAL 77 + HG3 GLN 71 far 0 81 0 - 7.6-10.2 QG1 VAL 88 + HG3 GLN 71 far 0 89 0 - 8.0-11.2 QG1 VAL 77 + QG GLN 82 far 0 80 0 - 8.7-10.7 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 8.7-11.6 QG1 VAL 88 + HG3 GLN 371 far 0 89 0 - 9.5-14.4 QG1 VAL 77 + QG GLN 382 far 0 80 0 - 9.7-12.4 Violated in 20 structures by 2.78 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 77 + HG2 GLN 371 far 0 68 0 - 7.0-11.0 QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 7.9-11.6 QG1 VAL 77 + HG2 GLN 71 far 0 68 0 - 8.2-10.4 QG1 VAL 88 + HG2 GLN 371 far 0 78 0 - 8.9-13.3 Violated in 20 structures by 1.89 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 75 + QG GLN 82 far 0 99 0 - 5.7-8.7 HA PRO 75 + HG3 GLN 71 far 0 99 0 - 6.1-13.0 HA PRO 75 + HG3 GLN 371 far 0 99 0 - 7.4-15.7 HA PRO 75 + QG GLN 382 far 0 99 0 - 8.8-15.8 Violated in 20 structures by 3.14 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.4-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 5.24 A increased from 4.66 A): 1 out of 6 assignments used, quality = 0.99: H TRP 72 + HG2 GLN 71 OK 99 99 100 100 4.0-5.1 5.1=100 HZ2 TRP 72 - HG2 GLN 371 poor 19 96 20 - 5.1-12.1 QE PHE 47 - HG2 GLN 71 far 0 90 0 - 6.4-8.9 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 7.3-9.4 QE PHE 47 - HG2 GLN 371 far 0 90 0 - 8.2-13.6 H TRP 72 - HG2 GLN 371 far 0 99 0 - 8.4-12.8 Violated in 0 structures by 0.00 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-2.6 3.5=100 H GLN 82 - HG2 GLN 371 far 0 81 0 - 5.0-18.6 H ALA 43 - HG2 GLN 71 far 0 96 0 - 6.0-8.6 H GLU 85 - HG2 GLN 371 far 0 100 0 - 6.2-15.1 H GLN 82 - HG2 GLN 71 far 0 81 0 - 7.2-16.9 H GLU 85 - HG2 GLN 71 far 0 100 0 - 8.3-13.1 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.5-11.1 H ALA 43 - HG2 GLN 371 far 0 96 0 - 9.6-19.7 H ALA 42 - HG2 GLN 371 far 0 100 0 - 9.6-21.1 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.98: H GLN 71 + HG2 GLN 71 OK 98 98 100 100 1.6-2.2 271=97, 272/1.8=73, 275/2.5=72, 2.9/1355=53...(11) Violated in 0 structures by 0.00 A. Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 100 100 2.7-4.1 3.5=100 HE22 GLN 71 - QG GLN 382 far 0 100 0 - 6.5-20.1 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 10 assignments used, quality = 0.97: H TRP 72 + HG3 GLN 71 OK 97 99 98 100 3.7-5.4 5.1=100 HZ2 TRP 72 - HG3 GLN 371 far 7 96 8 - 5.0-13.7 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 6.7-9.4 QE PHE 47 - HG3 GLN 71 far 0 90 0 - 6.9-9.2 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 8.0-10.5 QE PHE 47 - HG3 GLN 371 far 0 90 0 - 8.5-14.9 H TRP 72 - HG3 GLN 371 far 0 99 0 - 8.6-13.9 H TRP 72 - QG GLN 82 far 0 99 0 - 9.1-12.5 QE PHE 47 - QG GLN 82 far 0 90 0 - 9.8-13.1 H TRP 72 - QG GLN 382 far 0 99 0 - 9.9-15.5 Violated in 1 structures by 0.02 A. Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 2 out of 15 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 2.1-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 54 65 100 84 1.7-2.7 4.4=59, 347/4.3=29, 335/7.1=13, 2982/7.4=11...(9) H GLU 85 - QG GLN 82 far 0 100 0 - 4.7-6.1 H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.9-9.5 H GLN 82 - HG3 GLN 71 far 0 65 0 - 6.4-17.1 H GLN 82 - HG3 GLN 371 far 0 65 0 - 6.7-19.2 HE21 GLN 71 - QG GLN 382 far 0 94 0 - 6.7-18.9 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.3-11.9 H GLU 85 - HG3 GLN 371 far 0 100 0 - 7.3-15.2 H GLU 85 - HG3 GLN 71 far 0 100 0 - 8.2-13.5 H GLU 85 - QG GLN 382 far 0 100 0 - 8.3-17.0 H GLN 82 - QG GLN 382 far 0 65 0 - 8.6-20.0 HE21 GLN 71 - QG GLN 82 far 0 94 0 - 8.8-16.4 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.1-22.3 H ALA 43 - HG3 GLN 371 far 0 87 0 - 9.4-20.9 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 1.8-3.4 272=87, 271/1.8=76, 275/2.5=70, 2.9/1348=36...(9) H ARG 74 - HG3 GLN 71 far 0 65 0 - 6.0-7.7 H ARG 74 - QG GLN 82 far 0 65 0 - 7.3-10.3 H GLN 71 - QG GLN 382 far 0 91 0 - 7.8-16.4 H GLN 71 - QG GLN 82 far 0 91 0 - 8.4-13.5 H ARG 74 - HG3 GLN 371 far 0 65 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 1 out of 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 - 7.9-16.2 H TYR 52 - HB3 GLN 64 far 0 67 0 - 8.0-11.0 H GLN 71 - HB3 GLN 64 far 0 87 0 - 8.3-12.7 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 3 assignments used, quality = 0.98: H GLN 71 + HA GLN 71 OK 98 98 100 100 2.7-2.9 2.9=100 H GLN 71 - HA GLN 382 far 0 56 0 - 7.7-16.5 H GLN 71 - HA GLN 82 far 0 56 0 - 9.0-14.9 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 11 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 2.6-3.1 3.6=100 H GLU 67 - HA GLN 382 far 0 29 0 - 5.9-17.3 HZ2 TRP 72 - HA GLN 371 far 0 99 0 - 6.6-12.3 HZ2 TRP 72 - HA GLN 82 far 0 58 0 - 6.7-9.4 H GLU 67 - HA GLN 71 far 0 60 0 - 7.2-10.0 HZ2 TRP 72 - HA GLN 71 far 0 99 0 - 8.0-9.3 QE PHE 47 - HA GLN 71 far 0 97 0 - 8.5-10.3 H GLU 67 - HA GLN 82 far 0 29 0 - 8.9-16.2 H TRP 72 - HA GLN 371 far 0 95 0 - 9.1-11.2 QE PHE 47 - HA GLN 82 far 0 55 0 - 9.8-13.6 H GLU 67 - HA GLN 371 far 0 60 0 - 9.8-15.0 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 3.4-4.0 3.9=100 QE PHE 47 - HB3 GLN 64 far 2 90 3 - 3.3-8.6 QE PHE 47 - HB3 GLN 364 far 2 90 3 - 4.2-12.9 H GLU 67 - HB3 GLN 64 far 0 63 0 - 4.9-7.1 H GLU 67 - QB GLN 71 far 0 76 0 - 5.4-8.6 HZ2 TRP 72 - QB GLN 371 far 0 100 0 - 6.3-11.6 QE PHE 47 - QB GLN 71 far 0 100 0 - 6.4-9.0 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 7.0-9.3 H GLU 67 - QB GLN 371 far 0 76 0 - 7.6-14.3 H GLU 67 - HB3 GLN 364 far 0 63 0 - 8.3-14.1 H TRP 72 - QB GLN 371 far 0 85 0 - 8.7-11.6 QE PHE 47 - QB GLN 371 far 0 100 0 - 9.0-13.4 HZ2 TRP 72 - HB3 GLN 364 far 0 91 0 - 9.1-14.6 Violated in 4 structures by 0.00 A. Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 1 out of 11 assignments used, quality = 0.96: QB ALA 43 + HB3 TRP 72 OK 96 100 98 99 2.6-3.8 1630/1.8=77, 1651/3.9=55, 1629=43, 125/4.2=39...(12) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 4.9-6.1 QG ARG 66 - HB3 TRP 372 far 0 76 0 - 4.9-14.1 HG2 LYS 80 - HB3 TRP 372 far 0 99 0 - 7.8-18.1 QG ARG 74 - HB3 TRP 372 far 0 63 0 - 8.1-12.4 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 8.2-12.8 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 9.2-11.8 QB ALA 43 - HB3 TRP 372 far 0 100 0 - 9.6-16.5 QG ARG 66 - HB3 TRP 72 far 0 76 0 - 9.8-12.7 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 6 assignments used, quality = 0.83: ?HB3 LEU 73 + HB3 TRP 72 OK 83 98 85 100 4.9-6.1 2636/1.8=97, 754/2641=73, 209/4.2=61, 236/6.1=37...(10) HG LEU 73 - HB3 TRP 72 far 15 100 15 - 5.6-7.9 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 7.8-9.8 QD1 LEU 89 - HB3 TRP 72 far 0 68 0 - 8.0-13.9 HG LEU 73 - HB3 TRP 372 far 0 100 0 - 8.2-12.3 Violated in 9 structures by 0.20 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 9 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 2.2-3.0 2633/1.8=90, 1651/3.9=66, 1630=64, 125/122=52...(7) ?HB3 LEU 73 - HB2 TRP 72 far 2 46 5 - 4.9-5.8 QG ARG 66 - HB2 TRP 372 far 2 63 3 - 4.2-13.0 HG2 LYS 80 - HB2 TRP 372 far 0 100 0 - 7.1-18.0 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 7.1-10.8 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 7.9-12.3 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.4-11.2 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 8.4-11.4 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 = 0.85: ?HB3 LEU 73 + HB2 TRP 72 OK 85 97 88 100 4.9-5.8 2634/1.8=97, 754/2646=73, 209/122=69, 236/6.1=37...(10) HG LEU 73 - HB2 TRP 72 far 15 99 15 - 4.7-7.8 HG LEU 73 - HB2 TRP 372 far 0 99 0 - 7.8-11.2 Violated in 7 structures by 0.09 A. Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.84: HA CYS 69 + HB3 TRP 72 OK 84 97 88 100 4.0-5.8 2553=94, 2638/1.8=91, 123/4.2=72, 213/6.4=44...(7) HA CYS 69 - HB3 TRP 372 far 0 97 0 - 9.2-16.9 Violated in 4 structures by 0.03 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.88: HA CYS 69 + HB2 TRP 72 OK 88 90 100 98 2.6-4.6 2637/1.8=67, 123/122=64, 2536=57, 213/6.4=35...(7) Violated in 0 structures by 0.00 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.5-2.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 4.13 A increased from 3.89 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 3.8-4.1 3.9=100 HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.4-6.5 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 6.9-9.0 HZ2 TRP 72 - HB3 TRP 372 far 0 95 0 - 7.8-16.3 H TRP 72 - HB3 TRP 372 far 0 99 0 - 8.8-14.5 Violated in 0 structures by 0.00 A. Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.51 A increased from 4.24 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 2.7-4.3 4.6=94, 2646/1.8=82, 315/3.9=67, 4.0/2634=40...(12) H ARG 78 - HB3 TRP 72 far 0 65 0 - 9.0-11.6 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): 0 out of 4 assignments used, quality = 0.00: H ARG 74 + HB3 TRP 72 far 14 95 15 - 5.4-6.9 H GLN 71 + HB3 TRP 72 far 0 60 0 - 5.9-6.3 H GLN 71 + HB3 TRP 372 far 0 60 0 - 6.4-14.4 H ARG 74 + HB3 TRP 372 far 0 95 0 - 9.4-11.9 Violated in 8 structures by 0.10 A. Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.51: H ARG 44 + HB3 TRP 72 OK 51 63 88 93 3.7-5.7 3.6/2633=83, 647/3.9=40, 4.6/695=10, 4.9/1827=7...(6) H ARG 48 - HB3 TRP 72 far 0 63 0 - 9.0-12.0 Violated in 6 structures by 0.03 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 3.0-3.6 3.9=100 HD1 TRP 72 - HB2 TRP 372 far 0 60 0 - 8.6-17.9 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 5 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.7-3.4 3.9=100 HZ2 TRP 72 - HB2 TRP 372 far 0 95 0 - 6.2-14.8 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.2-6.4 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.3-8.1 H TRP 72 - HB2 TRP 372 far 0 99 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 3.3-3.8 4.6=84, 2641/1.8=74, 315/229=70, 289/2647=39...(12) H ARG 78 - HB2 TRP 72 far 0 65 0 - 9.4-12.0 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.50 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.39: H ARG 74 + HB2 TRP 72 OK 39 98 40 100 5.2-6.6 291/229=80, 289/2646=79, 4.6/2636=55, 8.1=32...(10) H ARG 48 - HB2 TRP 72 far 0 60 0 - 8.0-11.5 Violated in 18 structures by 0.57 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 12 assignments used, quality = 0.92: QE MET 83 + HA LEU 73 OK 92 100 93 100 1.8-3.4 4123/2.9=85, 4122/4.3=77, 1635/4.1=67, 2937/4.1=66...(16) HG2 ARG 70 - HA LEU 373 poor 17 63 28 - 1.9-8.9 HG2 ARG 78 - HA LEU 73 far 2 100 3 - 4.9-7.9 QB LEU 84 - HA LEU 73 far 0 89 0 - 5.1-8.2 HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.3-6.3 HB3 ARG 74 - HA LEU 373 far 0 71 0 - 5.5-10.2 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 6.0-9.3 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.1-8.6 QB LEU 84 - HA LEU 373 far 0 89 0 - 7.0-9.2 QE MET 83 - HA LEU 373 far 0 100 0 - 7.1-10.2 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 8.4-9.9 HB2 LEU 86 - HA LEU 373 far 0 99 0 - 9.5-16.8 Violated in 0 structures by 0.00 A. Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 1 out of 6 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.3-2.9 753/3.0=91, 1900/2.9=90, 1899=72, 1896/4.3=72...(10) QD2 LEU 87 - HA LEU 373 far 0 65 0 - 4.7-8.3 QD2 LEU 87 - HA LEU 73 far 0 65 0 - 4.7-7.7 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 9.2-12.0 QD2 LEU 68 - HA LEU 373 far 0 100 0 - 9.5-14.4 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: ?HB3 LEU 73 - HA LEU 73 poor 19 91 100 21 2.3-2.9 194/1853=12, 260/8.8=9 QD1 LEU 86 - HA LEU 73 far 7 92 8 - 4.0-7.0 QD1 LEU 86 - HA LEU 373 far 0 92 0 - 7.3-14.3 Violated in 0 structures by 0.00 A. Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.3-2.4 3.0=100 HA ARG 74 - HB3 ARG 374 poor 9 99 30 30 2.9-8.4 6.6/1012=19, 3.8/2684=8, 1264/4.8=5 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 14 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.2-3.0 3.0=100 HA PHE 50 - HB3 GLU 413 far 2 71 3 - 2.7-19.0 HA ARG 74 - HB2 ARG 374 far 0 100 0 - 4.4-8.7 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 4.6-6.0 HA GLN 64 - HB3 GLU 413 far 0 68 0 - 5.1-17.5 HD2 PRO 112 - HB3 GLU 413 far 0 75 0 - 5.2-18.1 HA GLN 64 - HB3 GLU 113 far 0 68 0 - 6.6-17.8 HA GLN 64 - HB3 GLU 381 far 0 79 0 - 7.2-18.1 HA ARG 74 - HB3 GLU 81 far 0 86 0 - 7.6-13.1 HA ARG 74 - HB3 GLU 381 far 0 86 0 - 8.3-13.8 HA GLN 64 - HB3 GLU 81 far 0 79 0 - 8.7-21.7 HA ALA 102 - HB3 GLU 413 far 0 75 0 - 8.8-21.8 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 9.1-14.2 HA PRO 98 - HB3 GLU 413 far 0 38 0 - 9.4-19.9 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.43 A increased from 4.17 A): 1 out of 3 assignments used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 2.1-4.3 4.2=100 HA ARG 74 - QD ARG 374 far 0 99 0 - 5.0-9.8 HA GLN 64 - QD ARG 74 far 0 87 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 6 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.5-2.8 3.4=100 HA ARG 74 - QG ARG 374 far 5 99 5 - 3.6-8.5 HA GLN 64 - HG LEU 345 far 0 46 0 - 8.7-20.5 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.2-13.1 HA GLN 64 - QG ARG 74 far 0 87 0 - 9.5-15.0 HA GLN 64 - HG LEU 45 far 0 46 0 - 10.0-17.4 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 5.22 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.43: HA ARG 70 + QG ARG 74 OK 43 57 98 77 2.5-5.2 2610/4.3=42, 2688/4.4=22, 1904/6.7=22, 6.8/237=15...(6) HA MET 83 - QG ARG 74 far 11 90 13 - 3.8-9.3 HA ARG 70 - QG ARG 374 far 0 57 0 - 5.9-9.2 HA MET 83 - QG ARG 374 far 0 90 0 - 8.5-12.6 Violated in 1 structures by 0.00 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 7 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 HD3 PRO 75 - QG ARG 74 far 15 85 18 - 1.5-4.8 HD3 PRO 75 - QG ARG 374 far 2 85 3 - 3.3-7.4 QD ARG 74 - QG ARG 374 far 0 100 0 - 6.2-10.5 HD2 ARG 44 - HG LEU 45 far 0 51 0 - 7.1-9.7 HD2 ARG 44 - QG ARG 74 far 0 93 0 - 7.6-10.6 HD2 ARG 44 - QG ARG 374 far 0 93 0 - 9.2-15.5 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 4 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 4 57 8 - 4.4-8.8 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 5.9-10.2 HB2 LEU 87 + QG ARG 374 far 0 100 0 - 7.4-12.2 HB VAL 88 + QG ARG 74 far 0 100 0 - 8.0-14.4 Violated in 18 structures by 1.65 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 - 6.4-12.0 HB VAL 88 + QD ARG 74 far 0 98 0 - 7.4-16.2 HB2 LEU 87 + QD ARG 374 far 0 95 0 - 8.2-13.0 HG2 GLU 41 + QD ARG 74 far 0 100 0 - 9.8-12.7 Violated in 20 structures by 4.41 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 7 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 1.9-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.2-7.4 QG ARG 74 - QD ARG 374 far 0 100 0 - 6.2-10.5 QG ARG 66 - QD ARG 74 far 0 100 0 - 7.0-13.2 QG ARG 66 - QD ARG 374 far 0 100 0 - 7.1-13.3 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 14 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QE MET 83 - QG ARG 74 far 6 63 10 - 2.3-4.7 HG LEU 84 - QG ARG 74 far 2 89 3 - 1.9-9.7 HG LEU 84 - QG ARG 374 far 2 89 3 - 2.6-8.9 QB ARG 48 - HG LEU 45 far 1 44 3 - 3.1-6.0 HB3 ARG 74 - QG ARG 374 far 0 100 0 - 4.0-10.6 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 4.6-9.7 QE MET 83 - QG ARG 374 far 0 63 0 - 5.1-8.0 HG LEU 87 - QG ARG 74 far 0 99 0 - 5.3-9.4 HG LEU 86 - QG ARG 74 far 0 100 0 - 6.7-11.0 HG LEU 87 - QG ARG 374 far 0 99 0 - 6.9-11.1 HG LEU 86 - QG ARG 374 far 0 100 0 - 9.3-13.8 HB3 GLU 41 - QG ARG 374 far 0 99 0 - 9.6-17.9 HG LEU 86 - HG LEU 45 far 0 59 0 - 10.0-16.1 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 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 far 4 60 8 - 3.3-6.8 HB3 GLU 81 - QG ARG 74 far 0 89 0 - 4.2-13.6 HB2 ARG 74 - QG ARG 374 far 0 100 0 - 5.1-10.1 HB3 GLU 81 - QG ARG 374 far 0 89 0 - 7.8-13.4 HB2 LEU 93 - HG LEU 45 far 0 57 0 - 7.9-14.9 HB2 LEU 65 - HG LEU 45 far 0 37 0 - 9.1-12.4 HB2 LEU 65 - QG ARG 74 far 0 73 0 - 9.4-15.1 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.5-12.8 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 10 assignments used, quality = 0.99: QD ARG 74 + HB3 ARG 74 OK 99 99 100 100 1.9-3.3 3.2=100 HD3 PRO 75 - HB3 ARG 74 poor 18 73 25 - 2.6-4.7 HD3 PRO 75 - HB3 ARG 374 far 9 73 13 - 3.7-7.7 HD2 ARG 44 - HB3 GLU 41 far 2 74 3 - 3.8-7.0 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 5.2-8.7 QD ARG 74 - HB3 ARG 374 far 0 99 0 - 5.6-11.1 HD2 ARG 70 - HB3 ARG 374 far 0 68 0 - 6.3-11.3 HD2 ARG 70 - HB3 GLU 341 far 0 58 0 - 6.3-14.0 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 9.6-12.2 HD2 ARG 44 - HB3 ARG 74 far 0 85 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 1 out of 16 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-2.6 3.2=100 HD3 PRO 75 - HB2 ARG 74 far 11 60 18 - 3.7-5.0 QD ARG 74 - HB3 GLU 81 far 2 79 3 - 2.8-14.4 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 4.5-15.8 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.5-5.2 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 5.0-9.8 HD3 PRO 75 - HB2 ARG 374 far 0 60 0 - 5.1-7.0 HD2 ARG 70 - HB3 GLU 381 far 0 63 0 - 6.0-15.1 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 6.4-11.3 HD2 ARG 70 - HB2 ARG 374 far 0 81 0 - 6.4-10.8 QD ARG 74 - HB3 GLU 381 far 0 79 0 - 6.5-14.5 QD ARG 74 - HB2 ARG 374 far 0 96 0 - 6.8-11.6 HA LEU 73 - HB2 ARG 374 far 0 63 0 - 7.0-11.4 HA LEU 73 - HB3 GLU 81 far 0 48 0 - 9.0-13.0 HD2 ARG 44 - HB3 GLU 381 far 0 57 0 - 9.5-19.1 HD3 PRO 75 - HB3 GLU 381 far 0 46 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 18 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HB3 GLU 81 far 0 86 0 - 4.2-13.6 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 4.3-16.9 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 5.1-14.6 QG ARG 74 - HB2 ARG 374 far 0 100 0 - 5.1-10.1 QB ALA 43 - HB3 GLU 381 far 0 61 0 - 6.2-18.7 QG ARG 66 - HB3 GLU 381 far 0 85 0 - 6.4-12.5 QB ALA 95 - HB3 GLU 413 far 0 46 0 - 6.8-10.6 QB ALA 43 - HB3 GLU 81 far 0 61 0 - 6.8-16.6 QG ARG 66 - HB3 GLU 413 far 0 75 0 - 7.1-13.7 QG ARG 74 - HB3 GLU 381 far 0 86 0 - 7.8-13.4 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 8.0-9.9 QB ALA 95 - HB3 GLU 113 far 0 46 0 - 8.1-12.6 QG ARG 66 - HB2 ARG 374 far 0 100 0 - 8.6-14.6 QG ARG 66 - HB2 ARG 74 far 0 100 0 - 9.0-14.4 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 13 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QG ARG 74 - HB3 ARG 374 far 0 100 0 - 4.0-10.6 HG LEU 45 - HB3 GLU 41 far 0 54 0 - 4.6-9.7 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.0-6.9 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.6-10.1 QG ARG 66 - HB3 GLU 341 far 0 92 0 - 7.8-16.0 QB ALA 43 - HB3 GLU 341 far 0 68 0 - 8.5-20.0 QG ARG 66 - HB3 ARG 374 far 0 100 0 - 8.6-14.6 QG ARG 74 - HB3 GLU 341 far 0 93 0 - 9.6-17.9 QG ARG 66 - HB3 ARG 74 far 0 100 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 7 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 74 - HB3 ARG 374 far 0 100 0 - 4.6-10.5 HB3 GLU 81 - HB3 ARG 74 far 0 89 0 - 4.8-14.3 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 8.3-10.3 QB ARG 46 - HB3 GLU 341 far 0 93 0 - 8.4-24.2 HB3 GLU 81 - HB3 ARG 374 far 0 89 0 - 8.7-14.6 HB2 LEU 65 - HB3 GLU 41 far 0 63 0 - 9.7-15.9 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 24 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 poor 19 63 30 - 1.3-4.1 HG LEU 84 - HB2 ARG 74 far 2 89 3 - 2.2-10.6 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 3.3-8.8 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 4.0-5.2 HG LEU 86 - HB3 GLU 381 far 0 85 0 - 4.2-19.8 HB3 ARG 74 - HB2 ARG 374 far 0 100 0 - 4.6-10.5 HB3 ARG 74 - HB3 GLU 81 far 0 85 0 - 4.8-14.3 HG LEU 84 - HB2 ARG 374 far 0 89 0 - 5.0-12.0 HG3 PRO 112 - HB3 GLU 413 far 0 56 0 - 5.4-16.3 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 6.0-11.7 HB3 GLU 53 - HB3 GLU 413 far 0 69 0 - 6.2-21.6 QE MET 83 - HB3 GLU 381 far 0 48 0 - 6.5-14.9 QE MET 83 - HB2 ARG 374 far 0 63 0 - 6.7-8.7 HG LEU 84 - HB3 GLU 381 far 0 71 0 - 6.8-18.1 QE MET 83 - HB3 GLU 81 far 0 48 0 - 6.8-8.6 HG LEU 87 - HB3 GLU 81 far 0 84 0 - 6.9-13.0 HG LEU 86 - HB2 ARG 74 far 0 100 0 - 7.4-12.6 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 8.0-15.1 QB ARG 48 - HB3 GLU 413 far 0 57 0 - 8.2-19.5 HB3 ARG 74 - HB3 GLU 381 far 0 85 0 - 8.7-14.6 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 8.7-11.6 HG LEU 87 - HB3 GLU 381 far 0 84 0 - 9.0-14.6 HG LEU 87 - HB2 ARG 374 far 0 99 0 - 9.3-13.0 Violated in 0 structures by 0.00 A. Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD ARG 74 far 0 73 0 - 7.3-11.1 H LEU 87 + QD ARG 374 far 0 73 0 - 8.1-13.2 Violated in 20 structures by 4.40 A. Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.50 A increased from 5.03 A): 2 out of 4 assignments used, quality = 0.86: H LEU 73 + QD ARG 74 OK 79 89 90 99 3.0-5.5 289/5.1=63, 6.7/1270=49, 2707/5.9=41, 8.1=32...(11) H ARG 78 + QD ARG 74 OK 31 87 73 50 3.3-6.8 301/5.9=24, 296/8.4=23, 1025/1641=10, 8.6/2701=3 H ARG 78 - QD ARG 374 far 0 87 0 - 6.7-11.5 H LEU 73 - QD ARG 374 far 0 89 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: H LEU 84 + HA ARG 74 far 5 98 5 - 3.9-8.5 H LEU 84 + HA ARG 374 far 0 98 0 - 7.7-10.2 Violated in 20 structures by 3.74 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.50 A increased from 4.76 A): 1 out of 4 assignments used, quality = 0.76: H TRP 72 + HA ARG 74 OK 76 93 83 99 4.5-5.8 291/3.0=85, 315/5.9=43, 237/1265=33, 1341/6.2=33...(9) H TRP 72 - HA ARG 374 far 0 93 0 - 6.1-8.9 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 7.0-9.2 HZ2 TRP 72 - HA ARG 374 far 0 100 0 - 7.6-11.2 Violated in 1 structures by 0.01 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + HB3 ARG 74 far 14 97 15 - 2.6-10.5 H ARG 78 + HB3 ARG 74 far 5 97 5 - 4.0-5.6 H ARG 78 + HB3 ARG 374 far 0 97 0 - 5.4-9.6 H LEU 84 + HB3 ARG 374 far 0 97 0 - 8.5-11.8 Violated in 20 structures by 0.87 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 5 assignments used, quality = 0.00: H LEU 84 + QG ARG 74 poor 19 83 23 - 2.4-9.3 H ARG 78 + QG ARG 74 far 12 100 13 - 3.5-6.4 H CYS 49 + HG LEU 45 far 0 60 0 - 4.8-8.5 H ARG 78 + QG ARG 374 far 0 100 0 - 5.2-9.8 H LEU 84 + QG ARG 374 far 0 83 0 - 5.6-10.9 Violated in 20 structures by 1.02 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): 1 out of 7 assignments used, quality = 0.99: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD2 PRO 75 far 14 97 15 - 1.4-5.8 HD3 PRO 75 - HD2 PRO 375 poor 10 99 30 33 2.6-7.6 2689=9, 4.8/2706=7, 2704/4.8=7, 4.8/2684=7...(6) HD3 ARG 70 - HD2 PRO 375 far 6 83 8 - 3.5-9.3 HD3 ARG 70 - HD2 PRO 75 far 4 83 5 - 3.5-7.7 QD ARG 74 - HD2 PRO 375 far 2 97 3 - 3.8-8.6 HD2 ARG 44 - HD2 PRO 75 far 0 100 0 - 8.9-13.9 Violated in 0 structures by 0.00 A. Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 5.50 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.81: HB3 ARG 78 + HA PRO 75 OK 81 96 85 99 3.7-5.0 1645/1643=89, 4.1/2714=77, 1729/2694=52, 1019/6.4=41...(6) HG3 ARG 70 - HA PRO 375 far 17 96 18 - 3.9-9.7 HB3 ARG 78 - HA PRO 375 far 10 96 10 - 5.3-13.8 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 0 out of 8 assignments used, quality = 0.00: HB3 ARG 74 + HD3 PRO 75 poor 19 76 25 - 2.6-4.7 HG LEU 84 + HD3 PRO 375 far 10 100 10 - 3.2-9.9 HB3 ARG 74 + HD3 PRO 375 far 9 76 13 - 3.7-7.7 HG LEU 84 + HD3 PRO 75 far 0 100 0 - 4.0-6.8 HG LEU 87 + HD3 PRO 75 far 0 96 0 - 5.7-9.4 HG LEU 87 + HD3 PRO 375 far 0 96 0 - 6.4-9.2 HG LEU 86 + HD3 PRO 75 far 0 92 0 - 7.1-12.5 HG LEU 86 + HD3 PRO 375 far 0 92 0 - 7.2-13.1 Violated in 19 structures by 0.42 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.38: HG3 ARG 70 + HD3 PRO 375 OK 38 100 40 95 1.6-6.6 2594/1.8=71, ~2590=34, 2587=22, 1.8/2585=20...(12) ?HB3 LEU 73 - HD3 PRO 75 far 10 58 18 - 4.1-6.2 HG3 ARG 70 - HD3 PRO 75 far 10 100 10 - 3.8-6.1 HB3 ARG 78 - HD3 PRO 375 far 0 100 0 - 5.6-11.3 HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 5.9-7.4 HB2 ARG 44 - HD3 PRO 75 far 0 60 0 - 9.8-14.2 Violated in 12 structures by 0.70 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 = 0.92: HB2 LEU 73 + HD3 PRO 75 OK 73 95 80 97 3.2-6.1 1.8/2681=72, 4.6/2704=54, 4.0/2703=48, 7.6=38...(6) ?HB3 LEU 73 + HD3 PRO 75 OK 70 91 85 90 4.1-6.2 998/4.8=41, 752/2703=30, 235/6.7=29, 243/6.9=28...(9) HB2 LEU 73 - HD3 PRO 375 poor 17 95 38 48 3.7-8.7 4.6/2704=17, 4.0/2703=12, 1.8/2681=10, 1905/2688=7...(8) ?HB3 LEU 73 - HD3 PRO 375 poor 7 91 28 27 4.8-8.1 998/2704=11, 752/2703=8, 1905/2688=7, 242/7.8=2 Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.92: QD1 LEU 84 + HD3 PRO 75 OK 92 100 95 97 2.1-4.1 4315=56, 3007/3.6=51, 2683/1.8=48, 2697/2.9=37...(13) QD1 LEU 84 - HD3 PRO 375 far 12 100 13 - 3.2-6.3 ?HB3 LEU 73 - HD3 PRO 75 far 5 95 5 - 4.1-6.2 QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 4.4-7.9 QD1 LEU 87 - HD3 PRO 375 far 0 100 0 - 4.8-7.7 Violated in 1 structures by 0.01 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 1 out of 3 assignments used, quality = 0.83: ?HB3 LEU 73 + HD3 PRO 75 OK 83 100 85 98 4.1-6.2 999/4.8=86, 753/2703=34, 1911/7.6=20, 1894/6.9=20...(10) ?HB3 LEU 73 - HD3 PRO 375 poor 11 100 28 42 4.8-8.1 999/2704=22, 753/2703=9, 1904/2688=7, 1895/7.8=3...(7) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 10.0-12.9 Violated in 2 structures by 0.04 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 375 far 17 100 18 - 3.0-8.3 HG3 ARG 70 + HD2 PRO 75 far 7 100 8 - 4.4-6.5 HB3 ARG 78 + HD2 PRO 375 far 0 100 0 - 5.3-9.9 HB3 ARG 78 + HD2 PRO 75 far 0 100 0 - 6.1-7.7 HB3 LEU 68 + HD2 PRO 75 far 0 90 0 - 9.9-14.6 Violated in 14 structures by 0.39 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.93 A increased from 4.15 A): 1 out of 6 assignments used, quality = 0.91: QD1 LEU 84 + HD2 PRO 75 OK 91 93 98 100 2.2-5.2 2680/1.8=92, 3007/3.6=70, 2697/2.9=59, 3006=53...(12) QD1 LEU 84 - HD2 PRO 375 poor 19 93 20 - 3.9-6.9 ?HB3 LEU 73 - HD2 PRO 75 far 7 96 8 - 4.8-7.3 ?HB3 LEU 73 - HD2 PRO 375 far 2 96 3 - 5.1-7.4 QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 5.5-8.2 QD1 LEU 87 - HD2 PRO 375 far 0 93 0 - 5.6-8.6 Violated in 2 structures by 0.04 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 8 assignments used, quality = 0.55: HB3 ARG 74 + HD2 PRO 75 OK 55 76 100 72 1.7-3.6 4.8=52, 3.9/2706=32, 7.2/310=15 HB3 ARG 74 - HD2 PRO 375 poor 15 76 43 48 2.0-7.9 1012/310=29, 3.9/2706=11, ~1264=5, ~2702=3...(8) HG LEU 84 - HD2 PRO 75 far 0 100 0 - 4.2-8.4 HG LEU 84 - HD2 PRO 375 far 0 100 0 - 4.5-10.5 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 7.0-10.6 HG LEU 87 - HD2 PRO 375 far 0 96 0 - 7.2-10.5 HG LEU 86 - HD2 PRO 75 far 0 92 0 - 8.8-13.0 HG LEU 86 - HD2 PRO 375 far 0 92 0 - 8.9-13.1 Violated in 3 structures by 0.01 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 6 89 25 27 2.8-6.6 ~2688=17, 995/4.8=9, 3.2/2590=2, 2573/2683=1 QG PRO 75 - HD2 PRO 375 far 5 98 5 - 3.5-6.6 QB GLU 76 - HD2 PRO 75 far 0 100 0 - 3.9-4.6 QB ARG 70 - HD2 PRO 375 far 0 89 0 - 4.0-8.7 HB2 GLU 81 - HD2 PRO 75 far 0 87 0 - 4.2-12.9 QB GLU 76 - HD2 PRO 375 far 0 100 0 - 4.5-7.9 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 7.1-12.1 QB GLN 82 - HD2 PRO 375 far 0 100 0 - 8.9-13.7 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 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 - 4.8-8.2 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 5.2-12.0 QB GLU 85 - HD2 PRO 75 far 0 57 0 - 7.1-12.2 HG3 PRO 40 - HD2 PRO 375 far 0 87 0 - 8.2-13.4 QB GLU 67 - HD2 PRO 375 far 0 60 0 - 8.7-12.1 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.2-13.6 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 far 12 100 13 - 3.4-6.2 HA ARG 70 + HD2 PRO 375 far 2 100 3 - 4.3-8.1 Violated in 19 structures by 0.83 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 5.15 A increased from 4.12 A): 2 out of 2 assignments used, quality = 0.92: HA ARG 70 + HD3 PRO 75 OK 87 99 98 90 3.7-5.3 314/4.8=63, 319/2703=35, 2655/4.4=31, 1904/7.6=23...(8) HA ARG 70 + HD3 PRO 375 OK 39 99 45 87 3.6-7.3 3.9/2678=70, 2.5/1010=22, 3.9/2585=18, 314/2704=18...(9) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 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 17 76 23 - 2.7-7.7 HD2 PRO 75 - HD3 PRO 375 poor 10 100 30 32 2.6-7.6 2675=8, 2706/4.8=7, 4.8/2704=7, 2684/4.8=6...(6) HA GLN 71 - HD3 PRO 375 far 2 76 3 - 3.7-10.1 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 5.7-10.0 HB3 SER 79 - HD3 PRO 375 far 0 100 0 - 7.3-13.2 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): 1 out of 3 assignments used, quality = 0.31: HB2 LYS 80 + HA PRO 75 OK 31 100 38 84 1.7-5.7 2696/2.2=74, 2860/3007=21, ~2879=20 HB2 LYS 80 - HA PRO 375 far 0 100 0 - 9.3-14.5 QB ARG 66 - HA PRO 375 far 0 99 0 - 9.5-12.8 Violated in 12 structures by 0.68 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 8 assignments used, quality = 0.00: HB3 ARG 74 + HA PRO 75 far 0 99 0 - 3.9-5.6 HG LEU 84 + HA PRO 75 far 0 95 0 - 4.9-7.4 HB3 ARG 74 + HA PRO 375 far 0 99 0 - 5.3-9.9 HG LEU 84 + HA PRO 375 far 0 95 0 - 5.9-13.3 HG LEU 86 + HA PRO 75 far 0 100 0 - 7.9-12.7 HG LEU 87 + HA PRO 75 far 0 100 0 - 8.3-12.0 HG LEU 86 + HA PRO 375 far 0 100 0 - 8.5-16.5 HG LEU 87 + HA PRO 375 far 0 100 0 - 9.1-11.9 Violated in 20 structures by 1.42 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 0 out of 8 assignments used, quality = 0.00: QG2 VAL 77 - HA PRO 75 poor 19 95 23 89 4.0-6.1 1738/2714=43, 1735/3.6=23, 1741/3.5=23, 1739/5.9=23...(9) QG1 VAL 77 - HA PRO 75 far 5 100 5 - 4.2-4.9 QG1 VAL 77 - HA PRO 375 far 0 100 0 - 4.5-7.5 QG2 VAL 77 - HA PRO 375 far 0 95 0 - 4.5-9.8 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 5.8-9.5 QD2 LEU 86 - HA PRO 375 far 0 98 0 - 7.8-12.4 Violated in 11 structures by 0.22 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 5.50 A increased from 4.48 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 84 + HA PRO 75 OK 96 98 98 100 2.9-5.0 3007=97, 1636/1643=91, 2680/3.6=85, 2697/2.2=77...(12) QD1 LEU 84 - HA PRO 375 far 7 98 8 - 5.1-9.3 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 6.3-9.5 QD1 LEU 87 - HA PRO 375 far 0 98 0 - 6.9-10.3 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 1 out of 4 assignments used, quality = 0.35: HB2 LYS 80 + QB PRO 75 OK 35 100 48 75 1.5-4.4 2692/2.2=52, 3.3/2879=22, 2864/2873=15, 2860/2697=12 QB ARG 66 - QB PRO 375 far 0 99 0 - 7.4-10.8 QB ARG 66 - QB PRO 75 far 0 99 0 - 8.4-11.9 HB2 LYS 80 - QB PRO 375 far 0 100 0 - 9.2-13.2 Violated in 7 structures by 0.32 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 5.04 A increased from 4.03 A): 1 out of 6 assignments used, quality = 0.81: QD1 LEU 84 + QB PRO 75 OK 81 98 83 100 1.7-4.1 3007/2.2=93, 2680/2.9=86, 2683/2.9=70, 2860/2696=58...(10) QD1 LEU 84 - QB PRO 375 poor 9 98 25 38 3.2-8.0 4312/8.9=19, 3067/8.9=18, 3026/6.5=3, 1933/8.6=2 QD1 LEU 87 - QB PRO 75 far 5 98 5 - 5.1-8.5 QD1 LEU 87 - QB PRO 375 far 5 98 5 - 5.1-8.2 Violated in 0 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 HA PRO 75 - QG PRO 375 far 0 100 0 - 6.2-8.1 HA GLN 107 - HG LEU 93 far 0 73 0 - 8.4-11.5 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 15 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 PRO 75 - QG PRO 375 far 15 100 15 - 3.5-6.6 HA GLN 105 - HG LEU 93 poor 12 58 20 - 2.1-6.2 HA PRO 112 - HG LEU 93 far 7 73 10 - 2.6-8.4 HA PRO 112 - HG LEU 393 far 2 73 3 - 1.9-20.4 HA GLN 71 - QG PRO 375 lone 1 76 45 3 1.7-8.5 313/995=3 HA GLN 71 - QG PRO 75 lone 1 76 28 4 1.4-8.6 313/6.1=4 HB3 SER 111 - HG LEU 393 far 0 95 0 - 4.4-23.8 HB3 SER 79 - QG PRO 375 far 0 100 0 - 4.7-12.1 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.2-7.7 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.2-9.1 HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.3-11.6 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.6-14.0 QA GLY 121 - HG LEU 393 far 0 66 0 - 8.7-22.5 HA PHE 92 - HG LEU 393 far 0 94 0 - 8.8-19.6 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 7 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 + QB PRO 375 OK 21 71 33 91 3.4-8.2 2590/2.9=42, ~2678=39, ~2594=37, 2605/6.5=21...(11) QD ARG 74 - QB PRO 75 poor 17 99 23 78 2.9-7.4 1270/6.0=43, ~2684=30, 7.4=27, 994/6.5=15...(6) QD ARG 74 - QB PRO 375 poor 14 99 40 35 2.0-8.0 311/3.8=18, 2702/2.0=11, ~2684=9, ~300=2 HD3 ARG 70 - QB PRO 75 far 0 71 0 - 5.0-9.7 HD3 PRO 75 - QB PRO 375 far 0 97 0 - 5.4-7.8 HD2 ARG 44 - QB PRO 75 far 0 99 0 - 8.9-13.3 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 9 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 375 OK 20 83 28 90 3.7-7.5 2590/2.2=44, ~2678=37, ~2594=35, 2605/6.2=21...(10) QD ARG 74 - QG PRO 375 poor 18 97 50 36 1.6-6.8 5.1/995=15, 311/4.8=11, ~2684=8, 2701/2.0=6 QD ARG 74 - QG PRO 75 far 14 97 15 - 2.6-6.9 HD3 ARG 70 - QG PRO 75 far 8 83 10 - 3.6-8.4 HD3 PRO 75 - QG PRO 375 far 7 99 8 - 3.8-6.1 HD2 ARG 44 - QG PRO 75 far 0 100 0 - 7.0-13.4 HD2 ARG 44 - HG LEU 93 far 0 97 0 - 8.6-16.3 HD2 ARG 44 - QG PRO 375 far 0 100 0 - 8.8-12.5 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.75: H LEU 73 + HD3 PRO 75 OK 75 100 75 100 1.7-6.2 2707/1.8=94, 290/4.8=75, 4.0/2681=53, 1928/6.9=41...(11) H LEU 73 - HD3 PRO 375 poor 19 100 35 53 4.6-6.5 290/2704=20, 319/2688=17, 4.0/2681=7, 5.9/1264=7...(7) Violated in 19 structures by 0.32 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.99: H ARG 74 + HD3 PRO 75 OK 98 100 100 98 1.2-3.9 4.8=62, 2706/1.8=56, 290/2703=28, 4.6/2681=26...(17) H ARG 74 + HD3 PRO 375 OK 31 100 43 74 2.9-6.1 995/2.2=27, 2706/1.8=20, 2604/2678=16, 292/5.6=14...(12) Violated in 2 structures by 0.01 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 2.6-4.0 310/1.8=93, 5.6=87, 2719/2.2=86, 1008/2680=56...(8) H GLU 76 - HD3 PRO 375 far 7 97 8 - 5.4-8.8 Violated in 0 structures by 0.00 A. Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.98: H ARG 74 + HD2 PRO 75 OK 96 100 98 99 1.8-4.3 4.8=62, 2704/1.8=58, 290/2707=44, 3.9/2684=41...(15) H ARG 74 + HD2 PRO 375 OK 34 100 45 75 2.5-6.0 995/2.2=27, 313=21, 292/310=19, 2704/1.8=18...(9) Violated in 2 structures by 0.03 A. Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 1 out of 2 assignments used, quality = 0.27: H LEU 73 + HD2 PRO 75 OK 27 100 28 98 2.4-6.7 290/4.8=60, 2703/1.8=50, 1928/6.9=30, 106/6.9=29...(10) H LEU 73 - HD2 PRO 375 poor 20 100 20 - 4.5-6.5 Violated in 20 structures by 1.74 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 4 assignments used, quality = 0.80: H ARG 78 + HA PRO 75 OK 80 83 100 97 2.7-3.4 1647/1643=54, 1738/2694=49, 306/3.5=43, 4.1/2676=33...(11) H LEU 84 - HA PRO 75 far 0 100 0 - 5.1-7.1 H ARG 78 - HA PRO 375 far 0 83 0 - 7.1-12.1 H LEU 84 - HA PRO 375 far 0 100 0 - 7.6-13.2 Violated in 0 structures by 0.00 A. Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 3.5-3.6 3.5=100 H GLU 76 - HA PRO 375 far 0 97 0 - 7.4-9.2 Violated in 0 structures by 0.00 A. Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 7 assignments used, quality = 0.90: H LEU 93 + HG LEU 93 OK 90 97 93 100 1.7-5.0 767/2.1=92, 765/3.0=82, 3300/2.1=79, 2.9/389=78...(15) H LEU 62 - HG LEU 93 far 0 85 0 - 6.2-12.6 H LEU 62 - HG LEU 393 far 0 85 0 - 7.8-15.0 H LEU 93 - HG LEU 393 far 0 97 0 - 8.0-22.1 H LEU 45 - QG PRO 75 far 0 71 0 - 8.7-16.7 H GLN 64 - HG LEU 393 far 0 95 0 - 9.2-15.8 H LEU 45 - HG LEU 93 far 0 66 0 - 9.4-17.0 Violated in 3 structures by 0.05 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 1.7-2.0 4.8=100 H GLU 76 - QG PRO 375 far 2 100 3 - 4.9-7.3 Violated in 0 structures by 0.00 A. Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 2 out of 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 84 95 90 99 2.1-3.2 3.2=70, 1611/1.8=52, 1617/3.9=27, 4.0/233=25...(19) QD1 LEU 122 - HG13 ILE 400 far 2 87 3 - 2.4-16.0 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 3.6-6.4 QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.8-9.4 QD2 LEU 122 - HG13 ILE 400 far 0 85 0 - 3.9-15.0 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 4.0-8.4 QD2 LEU 118 - HG13 ILE 400 far 0 63 0 - 4.9-16.8 QD1 ILE 100 - HG13 ILE 400 far 0 99 0 - 4.9-11.6 QQG VAL 104 - HG13 ILE 400 far 0 92 0 - 5.2-14.1 QG2 ILE 100 - HG13 ILE 400 far 0 95 0 - 6.0-13.0 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 7.3-11.7 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 400 far 0 99 0 - 3.9-15.2 HB3 LEU 122 - QD1 ILE 100 far 0 99 0 - 5.0-8.3 HG12 ILE 100 - QD1 ILE 400 far 0 100 0 - 5.0-11.7 QB ALA 63 - QD1 ILE 100 far 0 68 0 - 8.4-11.8 QB ALA 63 - QD1 ILE 400 far 0 68 0 - 8.4-12.2 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 - 4.9-11.6 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 2 assignments used, quality = 0.00: QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 8.0-10.8 QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 8.1-11.2 Violated in 20 structures by 6.15 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 14 assignments used, quality = 0.00: HB2 GLN 101 + QD1 ILE 100 far 12 99 13 - 2.4-5.2 HB3 PRO 58 + QD1 ILE 100 far 10 97 10 - 2.3-7.1 HB2 GLN 101 + QD1 ILE 400 far 2 99 3 - 3.3-13.7 HG3 GLN 101 + QD1 ILE 100 far 2 96 3 - 3.3-7.0 HG3 GLN 101 + QD1 ILE 400 far 0 96 0 - 4.0-15.4 QB GLU 99 + QD1 ILE 100 far 0 85 0 - 4.2-5.6 HB3 PRO 58 + QD1 ILE 400 far 0 97 0 - 4.4-7.6 HB2 GLU 125 + QD1 ILE 100 far 0 99 0 - 5.2-11.6 QB GLU 99 + QD1 ILE 400 far 0 85 0 - 5.7-13.2 QB GLN 105 + QD1 ILE 100 far 0 57 0 - 6.0-9.1 QG PRO 126 + QD1 ILE 100 far 0 100 0 - 6.3-12.6 HB2 GLU 125 + QD1 ILE 400 far 0 99 0 - 7.4-17.6 QB GLN 105 + QD1 ILE 400 far 0 57 0 - 7.9-17.2 QG PRO 126 + QD1 ILE 400 far 0 100 0 - 9.8-17.7 Violated in 18 structures by 0.49 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.61 A increased from 3.39 A): 2 out of 11 assignments used, quality = 0.97: HG2 PRO 97 + QD1 ILE 100 OK 95 97 98 100 1.6-3.6 2.3/2728=70, 2.3/2731=53, 3386/2.1=51, 1.8/3405=39...(24) HB VAL 119 + QD1 ILE 100 OK 34 73 75 62 1.5-4.7 ~3953=36, 3.0/2730=33, ~3945=9, ~3946=3 HG2 PRO 97 - QD1 ILE 400 far 2 97 3 - 3.4-12.3 HB VAL 119 - QD1 ILE 400 far 2 73 3 - 3.1-11.0 QG GLU 125 - QD1 ILE 100 far 0 97 0 - 4.8-11.1 QG GLU 125 - QD1 ILE 400 far 0 97 0 - 6.7-16.3 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 7.8-9.6 QB GLN 107 - QD1 ILE 400 far 0 100 0 - 7.8-15.0 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 8.0-15.5 HG3 GLU 114 - QD1 ILE 100 far 0 73 0 - 9.1-12.3 HG3 GLU 114 - QD1 ILE 400 far 0 73 0 - 9.7-15.6 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.50 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.1-5.5 3.0/2728=98, 3395/2.1=89, 3.0/2731=79, 246/3488=75...(23) HB2 PRO 97 - QD1 ILE 400 lone 0 97 28 1 3.2-14.0 HB3 PHE 50 - QD1 ILE 100 far 0 78 0 - 8.1-12.7 Violated in 7 structures by 0.03 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 1.3-2.5 1.8/2731=53, 2.3/2726=42, 3327/3472=38, 1614/3.0=33...(23) HD3 PRO 97 - QD1 ILE 400 far 2 100 3 - 3.3-11.0 QD ARG 103 - QD1 ILE 100 far 0 99 0 - 4.7-8.3 QD ARG 103 - QD1 ILE 400 far 0 99 0 - 6.6-15.0 QD ARG 124 - QD1 ILE 100 far 0 89 0 - 6.9-10.7 QD ARG 124 - QD1 ILE 400 far 0 89 0 - 7.1-14.8 HB2 PHE 50 - QD1 ILE 100 far 0 81 0 - 7.9-12.6 Violated in 0 structures by 0.00 A. Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 4.54 A increased from 3.82 A): 1 out of 2 assignments used, quality = 0.84: QD ARG 123 + QD1 ILE 100 OK 84 100 88 96 2.4-5.2 4026=67, ~4039=48, 4040/3485=40, 4.4/3484=39...(10) QD ARG 123 - QD1 ILE 400 far 0 100 0 - 5.3-8.8 Violated in 4 structures by 0.10 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 = 0.75: HA VAL 119 + QD1 ILE 100 OK 75 92 90 90 1.7-5.3 ~3953=53, 3948/3472=52, 3945/2.1=28, 3.0/2726=24...(7) HA VAL 119 - QD1 ILE 400 far 2 92 3 - 1.0-12.2 Violated in 4 structures by 0.16 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 1 out of 18 assignments used, quality = 0.87: HD2 PRO 97 + QD1 ILE 100 OK 87 100 88 100 1.8-3.6 1.8/2728=80, 3412=59, 2.3/2726=49, 2.3/3405=35...(21) HD3 PRO 58 - QD1 ILE 100 poor 15 100 33 46 1.9-7.8 2160/3485=15, 2161/3486=13, 2160/4114=11, 1751/3472=11...(6) HD3 PRO 98 - QD1 ILE 400 far 13 85 15 - 1.5-16.0 HA GLU 54 - QD1 ILE 100 far 9 92 10 - 3.2-6.5 HD2 PRO 97 - QD1 ILE 400 far 7 100 8 - 1.8-11.1 HD3 PRO 58 - QD1 ILE 400 lone 3 100 23 14 2.0-5.5 2160/237=9, 40/249=2, 866/3487=2, 2163/851=1 HA3 GLY 94 - QD1 ILE 400 far 0 63 0 - 4.0-15.7 HA GLU 54 - QD1 ILE 400 far 0 92 0 - 4.4-9.3 HD3 PRO 98 - QD1 ILE 100 far 0 85 0 - 5.1-7.5 HA VAL 104 - QD1 ILE 100 far 0 85 0 - 5.6-8.2 HD2 PRO 126 - QD1 ILE 100 far 0 99 0 - 6.6-13.0 HA3 GLY 94 - QD1 ILE 100 far 0 63 0 - 7.0-9.5 HA VAL 104 - QD1 ILE 400 far 0 85 0 - 7.2-15.4 QA GLY 128 - QD1 ILE 100 far 0 78 0 - 8.0-16.4 HA GLU 113 - QD1 ILE 100 far 0 87 0 - 8.3-11.9 HD2 PRO 126 - QD1 ILE 400 far 0 99 0 - 9.1-18.6 QA GLY 128 - QD1 ILE 400 far 0 78 0 - 9.1-21.3 HA GLU 113 - QD1 ILE 400 far 0 87 0 - 9.2-12.0 Violated in 6 structures by 0.14 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 - 6.3-13.3 HA PHE 92 - QD1 ILE 100 far 0 68 0 - 7.7-9.3 HA PHE 92 - QD1 ILE 400 far 0 68 0 - 8.8-13.6 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 4.05 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 3.5-3.9 3.9=100 HA ILE 100 - HG13 ILE 400 far 0 93 0 - 6.6-18.3 Violated in 0 structures by 0.00 A. Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.7-2.8 3.0=100 H GLU 76 - HA GLU 376 far 0 100 0 - 7.9-9.6 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.9-4.4 1005=96, 1011/1.8=85, 3.0/2744=80, 294/5.0=56...(11) H GLU 76 - HG2 GLU 376 far 0 100 0 - 6.3-9.3 Violated in 0 structures by 0.00 A. Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.0-2.5 3.1=100 H GLU 76 - QB GLU 376 far 0 100 0 - 5.5-7.3 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 2 assignments used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.3 1011=99, 2737/1.8=80, 294/2755=61, ~2744=56...(13) H GLU 76 - HG3 GLU 376 far 0 100 0 - 5.5-9.2 Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 4.04 A increased from 3.40 A): 1 out of 4 assignments used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 3.3-4.0 3.9=100 HG3 GLU 76 - HA GLU 376 far 0 100 0 - 6.1-9.6 HG2 PRO 40 - HA GLU 76 far 0 81 0 - 7.1-17.3 HG2 GLU 41 - HA GLU 76 far 0 63 0 - 9.8-21.8 Violated in 1 structures by 0.00 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.97: HG2 GLU 76 + HA GLU 76 OK 97 99 100 98 2.6-3.7 2748=88, 2737/3.0=42, ~1011=31, ~2741=28...(7) HG2 GLU 76 - HA GLU 376 far 0 99 0 - 6.8-9.7 HG2 GLU 81 - HA GLU 76 far 0 73 0 - 9.1-12.2 Violated in 6 structures by 0.03 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 0 100 0 - 4.1-8.2 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 4.6-15.7 HG2 GLU 41 - QB GLU 76 far 0 63 0 - 7.1-19.4 HG2 PRO 40 - QB GLU 376 far 0 81 0 - 9.1-12.8 HB2 PRO 38 - QB GLU 76 far 0 81 0 - 9.8-22.6 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.2-2.5 2.5=100 HG2 GLU 76 - QB GLU 376 far 0 99 0 - 5.5-8.3 HG2 GLU 81 - QB GLU 76 far 0 73 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 1 out of 9 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 3.3-4.0 3.9=100 HA3 GLY 39 - HG3 GLU 76 far 0 93 0 - 5.5-19.7 HA GLU 76 - HG3 GLU 376 far 0 100 0 - 6.1-9.6 HA ARG 103 - QG GLU 125 far 0 71 0 - 6.5-12.7 HA LEU 118 - QG GLU 125 far 0 81 0 - 7.4-13.9 HA LEU 118 - QG GLU 425 far 0 81 0 - 8.2-24.5 HA GLU 67 - HG3 GLU 376 far 0 92 0 - 8.4-15.1 HA2 GLY 57 - QG GLU 425 far 0 76 0 - 9.0-20.7 HA GLU 67 - HG3 GLU 76 far 0 92 0 - 10.0-15.8 Violated in 1 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 5 assignments used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.6-3.7 2744=99, 3.0/2737=46, ~1011=34, ~2741=31...(7) HA3 GLY 39 - HG2 GLU 76 far 0 93 0 - 6.7-20.9 HA GLU 76 - HG2 GLU 376 far 0 100 0 - 6.8-9.7 HA GLU 67 - HG2 GLU 376 far 0 92 0 - 8.9-16.3 HA GLU 67 - HG2 GLU 76 far 0 92 0 - 10.0-17.4 Violated in 2 structures by 0.01 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 - 3.9-9.1 HB2 PRO 98 - QG GLU 125 far 0 81 0 - 5.8-16.3 HB2 PRO 98 - QG GLU 425 far 0 81 0 - 6.6-24.7 QG GLN 105 - QG GLU 425 far 0 80 0 - 8.4-27.1 HG2 GLN 101 - QG GLU 125 far 0 64 0 - 9.0-16.0 QG GLN 105 - QG GLU 125 far 0 80 0 - 10.0-16.6 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 - 3.9-9.1 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 5.5-18.3 HG2 GLU 41 - HG2 GLU 76 far 0 63 0 - 9.1-22.9 Violated in 0 structures by 0.00 A. Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 3 out of 18 assignments used, quality = 0.91: QG1 VAL 77 + HG3 GLU 76 OK 70 93 90 83 2.0-3.5 2754/1.8=37, 4200=32, 4.0/2755=30, 3146/2.5=19...(7) QG1 VAL 77 + HG3 GLU 376 OK 60 93 73 89 1.8-3.9 2.1/4159=52, 2779/1.8=43, ~1731=29, 4200=24...(8) QG2 VAL 77 + HG3 GLU 376 OK 28 100 30 93 1.9-5.8 4159=65, 1731/2.5=52, ~2779=26, 2.1/4200=18...(7) QD2 LEU 122 - QG GLU 125 far 9 60 15 - 2.4-8.1 QG2 ILE 100 - QG GLU 125 far 4 76 5 - 2.1-8.9 QG2 VAL 77 - HG3 GLU 76 far 2 100 3 - 3.4-5.3 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 4.4-9.1 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 4.8-11.1 QD1 ILE 100 - QG GLU 425 far 0 78 0 - 6.7-16.3 QQG VAL 104 - QG GLU 125 far 0 68 0 - 6.7-11.5 QD1 LEU 122 - QG GLU 425 far 0 62 0 - 6.9-20.0 QG2 ILE 100 - QG GLU 425 far 0 76 0 - 7.1-16.9 QD2 LEU 122 - QG GLU 425 far 0 60 0 - 7.3-19.3 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 8.2-13.5 QD2 LEU 118 - QG GLU 425 far 0 50 0 - 8.7-22.1 QD2 LEU 86 - HG3 GLU 376 far 0 100 0 - 9.3-14.6 Violated in 0 structures by 0.00 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.99 A increased from 3.55 A): 2 out of 6 assignments used, quality = 0.93: QG1 VAL 77 + HG2 GLU 76 OK 85 93 100 91 1.8-4.1 2753/1.8=38, 2779=36, 5.7/2744=29, 2763/5.0=29...(8) QG1 VAL 77 + HG2 GLU 376 OK 56 93 65 92 1.9-5.0 ~4159=49, 2779=43, ~1731=37, 2753/1.8=33...(9) QG2 VAL 77 - HG2 GLU 76 far 17 100 18 - 2.3-5.9 QG2 VAL 77 - HG2 GLU 376 far 15 100 15 - 3.2-5.6 Violated in 0 structures by 0.00 A. Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.92: H VAL 77 + HG3 GLU 76 OK 92 100 93 100 3.3-4.5 1015/1.8=85, 5.0=85, 294/1011=69, 1017/2.5=68...(11) H VAL 77 - HG3 GLU 376 far 7 100 8 - 4.9-7.7 H ARG 123 - QG GLU 125 far 2 62 3 - 5.0-9.0 H ARG 123 - QG GLU 425 far 0 62 0 - 6.5-22.0 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 2 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 OK 22 97 33 70 4.3-6.9 1737/1731=60, 4.0/3146=15, 2763/5.7=7, 304/6.9=3 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 2.9-3.3 3.6=100 H VAL 77 - HA GLU 376 far 0 97 0 - 6.9-9.5 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 = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 2.6-4.4 1024=100, 1738/2.1=73, 295/2774=72, 2764/2.1=63...(14) H ARG 78 - HB VAL 377 far 0 100 0 - 5.9-10.8 H LEU 84 - HB VAL 77 far 0 83 0 - 7.8-12.6 H LEU 84 - HB VAL 377 far 0 83 0 - 10.0-15.1 Violated in 2 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.5-5.2 150=100, 4.5/1169=49, 2308/4207=43, 152/3794=41...(18) HE22 GLN 59 - QG1 VAL 388 far 2 99 3 - 5.1-11.3 QD PHE 92 - QG1 VAL 388 far 0 100 0 - 5.6-7.4 HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.0-8.4 H PHE 50 - QG1 VAL 88 far 0 70 0 - 6.6-10.2 H LEU 96 - QG1 VAL 388 far 0 91 0 - 6.6-12.0 H LEU 96 - QG1 VAL 88 far 0 91 0 - 7.4-10.6 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 7.8-10.9 HZ PHE 92 - QG1 VAL 388 far 0 62 0 - 8.1-10.8 H PHE 50 - QG1 VAL 388 far 0 70 0 - 9.3-11.7 Violated in 1 structures by 0.01 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 15 84 18 - 4.5-6.7 QD PHE 47 + QG1 VAL 388 far 0 84 0 - 5.2-8.4 Violated in 17 structures by 0.88 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 5.06 A increased from 4.50 A): 2 out of 16 assignments used, quality = 0.96: QE PHE 47 + QG1 VAL 88 OK 94 99 95 100 3.5-5.6 95/3.2=83, 316/2.1=76, ~3165=65, 315/2364=54...(18) H GLU 67 + QG1 VAL 88 OK 23 93 25 99 4.1-7.2 3.6/2430=61, 952/4199=57, 210/2767=45, 954/2364=38...(10) QE PHE 47 - QG1 VAL 388 poor 20 99 20 - 4.0-8.0 H GLU 67 - QG1 VAL 388 poor 17 93 25 74 3.6-9.9 957/4282=34, 952/4199=26, 953/4198=20, 210/2767=16...(8) HZ2 TRP 72 - QG1 VAL 88 far 2 98 3 - 5.1-8.9 HH2 TRP 72 - QG1 VAL 388 far 0 73 0 - 5.4-10.7 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 5.5-8.3 H TRP 72 - QG1 VAL 77 far 0 63 0 - 5.5-7.0 H TRP 72 - QG1 VAL 377 far 0 63 0 - 6.2-8.6 HZ2 TRP 72 - QG1 VAL 388 far 0 98 0 - 6.4-12.5 HH2 TRP 72 - QG1 VAL 377 far 0 73 0 - 6.9-11.4 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 7.5-10.0 HH2 TRP 72 - QG1 VAL 77 far 0 73 0 - 7.6-9.4 HZ2 TRP 72 - QG1 VAL 377 far 0 98 0 - 8.8-12.4 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.2-11.8 H TRP 72 - QG1 VAL 388 far 0 62 0 - 9.7-13.8 Violated in 2 structures by 0.02 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 1.9-2.4 4.0=82, 2.9/672=71, 2774/2.1=67, 1737/2.1=66...(14) H VAL 77 - QG1 VAL 377 poor 19 97 38 53 3.3-5.7 1015/2779=22, 294/2770=15, 2755/2753=13, 4.0/3146=12...(7) H GLY 94 - QG1 VAL 388 far 0 88 0 - 4.4-11.8 H ALA 61 - QG1 VAL 388 far 0 100 0 - 4.8-10.1 H GLY 94 - QG1 VAL 88 far 0 88 0 - 5.5-8.3 H ALA 61 - QG1 VAL 88 far 0 100 0 - 5.7-7.9 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 3.0-3.7 4.3=78, 1738/2.1=72, 3.6/672=65, 1024/2.1=53...(17) H ARG 78 - QG1 VAL 377 far 0 87 0 - 4.9-7.2 H LEU 84 - QG1 VAL 88 far 0 100 0 - 7.0-9.5 H LEU 84 - QG1 VAL 77 far 0 100 0 - 7.3-9.4 H CYS 49 - QG1 VAL 88 far 0 88 0 - 7.7-11.5 H LEU 84 - QG1 VAL 377 far 0 100 0 - 8.6-10.7 H LEU 84 - QG1 VAL 388 far 0 100 0 - 9.0-11.4 H CYS 49 - QG1 VAL 388 far 0 88 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 1 out of 8 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 1.3-3.6 4.1=90, 3159/2.1=62, 365/4.0=46, 3813/3777=35...(18) H LEU 89 - QG1 VAL 388 far 0 70 0 - 4.6-8.4 H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.1-7.6 H LEU 68 - QG1 VAL 388 far 0 82 0 - 5.3-11.4 H SER 79 - QG1 VAL 77 far 0 99 0 - 5.6-6.7 H ALA 116 - QG1 VAL 88 far 0 65 0 - 5.6-8.4 H SER 79 - QG1 VAL 377 far 0 99 0 - 7.6-10.0 H ALA 116 - QG1 VAL 388 far 0 65 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.50 A increased from 5.44 A): 1 out of 2 assignments used, quality = 0.81: H SER 79 + QG2 VAL 77 OK 81 99 83 100 3.7-6.1 1036=94, 1035/1729=89, 4.6/1738=74, 4.9/2817=67...(13) H SER 79 - QG2 VAL 377 far 0 99 0 - 7.9-12.3 Violated in 8 structures by 0.15 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.77 A increased from 4.01 A): 2 out of 2 assignments used, quality = 0.95: H ARG 66 + QG1 VAL 88 OK 92 97 95 100 1.5-5.0 945=70, 944/2.1=70, ~4234=60, 3.0/2430=60...(20) H ARG 66 + QG1 VAL 388 OK 32 97 35 95 1.9-8.4 946/4282=63, 941/4199=27, 945=22, 3162/2.1=21...(15) Violated in 1 structures by 0.03 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 2.0-4.0 4.0=98, 3161/2.1=84, 401/4.1=48, ~676=40...(20) H VAL 88 - QG1 VAL 388 far 5 97 5 - 3.7-8.4 Violated in 1 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 2.0-4.9 1169=89, 4.5/150=62, 1165/2.1=61, 413/1159=51...(17) H PHE 92 + QG1 VAL 388 OK 20 100 28 74 3.3-8.9 2401/4282=62, 1172/4207=12, 1169=10, 1172/2262=9 Violated in 1 structures by 0.01 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.99: H GLU 76 + QG1 VAL 77 OK 97 100 98 100 3.2-3.7 294/4.0=76, 296/4.3=56, 1741/2.1=44, 1007=41...(11) H GLU 76 + QG1 VAL 377 OK 66 100 70 94 1.5-5.0 ~1731=46, 1741/2.1=43, 1005/2779=36, 1007=28...(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 2.9-2.9 2.9=100 H VAL 77 - HA VAL 377 far 0 97 0 - 5.8-9.4 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 3 assignments used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.4-3.5 3.6=100 H ARG 78 - HA VAL 377 far 0 87 0 - 7.7-11.1 H LEU 84 - HA VAL 77 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.96: H VAL 77 + HB VAL 77 OK 96 97 100 100 2.7-3.8 4.0=90, 1737/2.1=68, 2763/2.1=59, 295/1024=48...(14) H VAL 77 - HB VAL 377 far 0 97 0 - 4.2-9.0 Violated in 3 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 1 out of 8 assignments used, quality = 0.37: QE MET 83 + HB VAL 77 OK 37 97 45 85 1.7-6.0 1645/2776=44, 1647/4.4=37, 4124=18, 1018/4.0=15...(12) HG2 ARG 78 - HB VAL 77 poor 18 90 20 - 2.7-6.0 HB3 ARG 74 - HB VAL 77 lone 1 95 30 5 2.4-4.9 ~4198=5 HB3 ARG 74 - HB VAL 377 far 0 95 0 - 4.6-7.8 QE MET 83 - HB VAL 377 far 0 97 0 - 6.4-9.7 QB LEU 84 - HB VAL 77 far 0 60 0 - 7.0-12.6 QB LEU 84 - HB VAL 377 far 0 60 0 - 8.0-12.8 HG2 ARG 78 - HB VAL 377 far 0 90 0 - 8.7-12.8 Violated in 17 structures by 1.38 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.45: HB3 ARG 78 + HB VAL 77 OK 45 100 45 100 3.1-5.6 1729/2.1=89, 1645/2775=65, 1026/2759=53, 2.9/2792=41...(11) HG3 ARG 70 - HB VAL 77 far 0 100 0 - 6.5-12.9 HB3 LYS 80 - HB VAL 377 far 0 71 0 - 6.5-14.8 HG3 ARG 70 - HB VAL 377 far 0 100 0 - 6.6-13.0 HB3 LYS 80 - HB VAL 77 far 0 71 0 - 7.6-12.5 HB3 ARG 78 - HB VAL 377 far 0 100 0 - 8.0-13.0 Violated in 13 structures by 0.80 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 8.3-13.5 HB2 LEU 87 + QG2 VAL 377 far 0 71 0 - 8.7-15.2 Violated in 20 structures by 6.39 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 11 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HB VAL 77 - QG1 VAL 377 far 0 81 0 - 3.5-6.2 HG3 GLU 113 - QG1 VAL 388 far 0 95 0 - 3.6-9.2 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 3.7-8.4 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 5.8-7.6 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 6.1-13.4 HG3 PRO 58 - QG1 VAL 388 far 0 88 0 - 7.4-13.4 HB2 MET 83 - QG1 VAL 377 far 0 99 0 - 7.5-9.7 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.2-11.3 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.6-11.3 HG3 GLU 41 - QG1 VAL 77 far 0 87 0 - 9.4-15.0 Violated in 0 structures by 0.00 A. Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 2 out of 13 assignments used, quality = 0.52: HG2 GLU 76 + QG1 VAL 377 OK 33 85 55 71 1.9-5.0 ~4159=28, ~1731=21, 1.8/2753=20, 2754=15...(8) HG2 GLU 76 + QG1 VAL 77 OK 28 85 45 73 1.8-4.1 1.8/2753=23, 1015/4.0=23, 2754=22, 2.5/3146=16...(8) HG2 GLU 67 - QG1 VAL 388 far 0 99 0 - 4.7-12.3 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 5.5-9.6 HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 5.9-8.9 HG3 GLU 60 - QG1 VAL 388 far 0 93 0 - 6.2-11.0 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 6.6-10.3 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 7.0-10.9 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 7.4-11.1 HB2 PRO 58 - QG1 VAL 388 far 0 70 0 - 7.6-11.3 HG2 GLN 101 - QG1 VAL 88 far 0 99 0 - 8.3-13.0 HG2 GLU 85 - QG1 VAL 388 far 0 77 0 - 9.2-12.1 HG2 GLN 101 - QG1 VAL 388 far 0 99 0 - 9.4-14.2 Violated in 6 structures by 0.07 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.50 A increased from 5.16 A): 1 out of 2 assignments used, quality = 0.78: HG2 MET 83 + HB2 ARG 78 OK 78 97 80 100 3.0-6.1 2946/1.8=89, ~1645=78, ~2953=67, 3.3/277=44...(7) HG2 MET 83 - HB2 ARG 378 far 0 97 0 - 9.1-17.9 Violated in 4 structures by 0.08 A. Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 1 out of 4 assignments used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.8-4.1 3.5=100 QB PRO 40 - HB3 ARG 78 far 0 68 0 - 5.9-9.7 HB3 TRP 72 - HB3 ARG 78 far 0 100 0 - 8.0-10.5 HD3 ARG 78 - HB3 ARG 378 far 0 97 0 - 9.9-17.7 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 HB2 ARG 78 - HB3 ARG 378 far 0 100 0 - 9.8-16.7 Violated in 0 structures by 0.00 A. Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 + HB3 ARG 78 far 0 71 0 - 9.3-13.3 Violated in 20 structures by 6.43 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 2.3-3.8 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 6.1-8.8 HE2 LYS 80 - HB3 ARG 378 far 0 78 0 - 6.3-18.3 HD2 ARG 78 - HB3 ARG 378 far 0 100 0 - 8.3-17.6 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.9-3.0 3.0=100 HA ARG 78 - HB3 ARG 378 far 0 99 0 - 9.3-16.7 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 6 assignments used, quality = 0.80: QG2 VAL 77 + HG3 ARG 78 OK 80 97 83 100 2.0-5.5 2817/1.8=90, 1729/2.9=82, 2.1/2792=52, 1738/2831=51...(12) QG1 VAL 77 - HG3 ARG 78 poor 20 99 20 - 4.2-7.1 QG1 VAL 77 - HG3 ARG 378 far 0 99 0 - 5.5-9.5 QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 6.6-11.1 QG2 VAL 77 - HG3 ARG 378 far 0 97 0 - 7.5-11.8 Violated in 4 structures by 0.26 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.3-3.6 3.8=100 HA ARG 78 - HG3 ARG 378 far 0 99 0 - 8.8-17.8 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 - 8.1-14.3 Violated in 20 structures by 5.78 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 2.4-3.8 3.8=100 HA ARG 78 - HG2 ARG 378 far 0 89 0 - 8.3-16.3 Violated in 0 structures by 0.00 A. Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 5.2-9.0 HA HIS 51 + HB3 GLU 353 far 0 58 0 - 5.8-17.2 HA PRO 97 + HB3 GLU 53 far 0 56 0 - 7.1-11.5 HA PRO 97 + HB3 GLU 353 far 0 56 0 - 7.6-19.1 Violated in 20 structures by 2.94 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 8 assignments used, quality = 0.93: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 + HG3 ARG 78 OK 28 97 30 95 2.4-4.7 1645/2.9=61, 1642/3.0=29, 1647/2831=28, 2775/2792=20...(13) HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 5.9-9.0 HB3 ARG 74 - HG3 ARG 378 far 0 95 0 - 7.3-11.1 QE MET 83 - HG3 ARG 378 far 0 97 0 - 8.0-13.2 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 8.4-12.0 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 8.6-13.3 HG2 ARG 78 - HG3 ARG 378 far 0 90 0 - 9.9-17.9 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 2 assignments used, quality = 0.85: HB VAL 77 + HG3 ARG 78 OK 85 100 85 100 2.6-6.3 2.1/2786=94, 2776/2.9=90, ~2817=82, ~1729=73...(11) HB VAL 77 - HG3 ARG 378 far 0 100 0 - 8.0-13.5 Violated in 9 structures by 0.17 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 4 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 - 5.9-10.7 HB3 TRP 72 - HG3 ARG 78 far 0 100 0 - 7.9-12.2 HB2 ASP 37 - HG3 ARG 78 far 0 57 0 - 9.9-17.9 Violated in 0 structures by 0.00 A. Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 6.8-11.7 HE2 LYS 80 - HD3 ARG 378 far 0 95 0 - 7.2-19.4 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 8 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 - HD3 ARG 366 far 0 57 0 - 5.3-15.4 HB3 TRP 72 - HD2 ARG 366 far 0 54 0 - 5.3-15.8 HB3 TRP 72 - HD2 ARG 78 far 0 89 0 - 6.4-13.9 QB TYR 52 - HD3 ARG 66 far 0 70 0 - 9.3-15.3 HB2 ASP 37 - HD2 ARG 78 far 0 96 0 - 9.5-19.4 QB TYR 52 - HD2 ARG 66 far 0 67 0 - 9.7-15.4 QB TYR 52 - HD3 ARG 366 far 0 70 0 - 9.8-16.0 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 10 assignments used, quality = 0.90: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.2-3.0 3.0=100 QE MET 83 - HD3 ARG 78 poor 19 97 20 - 3.3-5.4 HB3 ARG 74 - HD3 ARG 78 far 0 95 0 - 5.4-9.6 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 7.8-14.4 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 8.2-15.9 HB3 ARG 74 - HD3 ARG 378 far 0 95 0 - 8.8-13.2 QE MET 83 - HD3 ARG 378 far 0 97 0 - 8.9-13.9 HG LEU 87 - HD3 ARG 78 far 0 73 0 - 9.6-16.8 HB3 GLU 41 - HD3 ARG 78 far 0 97 0 - 9.8-16.4 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 9.8-12.9 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 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.2-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 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 0 85 0 - 7.7-18.8 HB3 LYS 80 - HD3 ARG 78 far 0 85 0 - 8.1-12.4 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 4.22 A increased from 3.98 A): 1 out of 4 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.8-4.1 3.5=100 HG3 ARG 70 - HD3 ARG 378 far 0 100 0 - 9.1-13.7 HB3 ARG 78 - HD3 ARG 378 far 0 100 0 - 9.9-17.7 Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + HD3 ARG 78 far 0 98 0 - 5.0-10.8 Violated in 20 structures by 3.29 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 5.40 A increased from 4.80 A): 2 out of 6 assignments used, quality = 0.93: QG2 VAL 77 + HD3 ARG 78 OK 90 97 93 100 2.8-5.5 2817/3.0=91, 1729/3.5=89, 2786/3.0=84, 1738/2837=58...(10) QG1 VAL 77 + HD3 ARG 78 OK 25 99 25 100 5.2-6.9 ~2817=64, ~2786=59, 2764/2837=57, ~1730=49...(10) QD2 LEU 86 - HD3 ARG 78 far 2 99 3 - 5.1-10.8 QG1 VAL 77 - HD3 ARG 378 far 0 99 0 - 6.9-10.8 QG2 VAL 77 - HD3 ARG 378 far 0 97 0 - 8.5-12.8 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 3 out of 34 assignments used, quality = 0.62: QB GLU 67 + HD3 ARG 66 OK 31 48 65 100 2.1-6.5 2235/2.5=54, ~2459=46, ~949=45, ~953=45...(12) QB GLU 67 + HD2 ARG 66 OK 30 46 65 100 2.1-6.6 2235/2.5=54, ~2459=46, ~953=45, ~2456=42...(11) HG3 MET 83 + HD2 ARG 78 OK 21 99 25 84 4.4-7.7 3.3/1642=60, 2953/3.5=55, ~2791=10 HB3 GLN 64 - HD2 ARG 66 poor 17 68 25 - 4.3-8.2 QB GLU 85 - HD3 ARG 366 poor 16 50 33 - 3.0-12.6 QB GLU 85 - HD2 ARG 366 poor 13 48 28 - 3.5-13.1 HB2 LEU 68 - HD3 ARG 66 far 8 53 15 - 4.1-9.5 HB3 GLN 64 - HD3 ARG 66 far 7 70 10 - 4.0-9.5 HB2 LEU 68 - HD2 ARG 66 far 5 51 10 - 3.7-9.7 HB2 LEU 68 - HD3 ARG 366 far 3 53 5 - 4.8-12.8 HB2 LEU 68 - HD2 ARG 366 far 3 51 5 - 4.7-13.7 QB GLN 71 - HD3 ARG 366 far 2 70 3 - 5.1-14.2 HB3 GLN 64 - HD2 ARG 366 far 2 68 3 - 5.2-13.1 QB GLN 71 - HD2 ARG 366 far 0 68 0 - 5.4-14.1 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 5.7-12.2 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 5.7-12.1 QG GLU 90 - HD2 ARG 366 far 0 67 0 - 5.9-14.5 QG GLU 90 - HD3 ARG 366 far 0 70 0 - 5.9-14.2 HB3 GLN 64 - HD3 ARG 366 far 0 70 0 - 6.1-14.2 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 6.6-11.0 QB GLU 67 - HD3 ARG 366 far 0 48 0 - 6.7-12.4 QB GLU 67 - HD2 ARG 366 far 0 46 0 - 6.9-11.5 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 6.9-11.3 QB GLU 114 - HD3 ARG 66 far 0 34 0 - 7.5-17.7 QB GLU 114 - HD2 ARG 66 far 0 32 0 - 7.7-17.9 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 8.5-13.5 QB GLN 71 - HD2 ARG 78 far 0 100 0 - 8.6-14.0 QB GLU 114 - HD2 ARG 366 far 0 32 0 - 8.7-18.6 QB GLU 114 - HD3 ARG 366 far 0 34 0 - 8.8-19.0 HG3 MET 83 - HD2 ARG 366 far 0 66 0 - 8.9-16.3 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.1-13.4 HG3 MET 83 - HD3 ARG 366 far 0 69 0 - 9.2-14.9 QB GLN 71 - HD2 ARG 378 far 0 100 0 - 9.8-16.5 QG GLU 90 - HD2 ARG 66 far 0 67 0 - 9.9-13.8 Violated in 4 structures by 0.18 A. Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 39 assignments used, quality = 0.94: HG2 ARG 78 + HD2 ARG 78 OK 90 90 100 100 2.3-3.0 3.0=100 QE MET 83 + HD2 ARG 78 OK 33 97 38 90 2.0-5.0 1645/3.5=56, 1642=35, 1647/2835=24, 277/3.5=17...(11) HG LEU 87 - HD3 ARG 366 far 3 45 8 - 2.0-8.3 QB LEU 84 - HD3 ARG 366 far 3 35 8 - 2.9-9.0 QB LEU 84 - HD2 ARG 366 far 3 34 8 - 2.8-10.0 HG LEU 87 - HD2 ARG 366 far 2 43 5 - 3.5-8.4 QB ARG 48 - HD3 ARG 366 far 2 71 3 - 3.3-14.2 QB ARG 48 - HD2 ARG 366 far 2 68 3 - 2.0-13.8 HG LEU 87 - HD2 ARG 66 far 1 43 3 - 3.8-9.2 QB LEU 84 - HD3 ARG 66 far 0 35 0 - 4.3-10.1 HG LEU 87 - HD3 ARG 66 far 0 45 0 - 4.6-8.2 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 5.4-9.7 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 5.5-10.9 HG LEU 86 - HD2 ARG 366 far 0 48 0 - 6.1-15.4 HG LEU 86 - HD3 ARG 366 far 0 50 0 - 6.2-14.6 HB2 LEU 86 - HD3 ARG 366 far 0 52 0 - 6.5-13.6 HB2 LEU 86 - HD2 ARG 366 far 0 50 0 - 6.8-14.2 QE MET 83 - HD2 ARG 378 far 0 97 0 - 7.6-13.4 HB3 ARG 74 - HD2 ARG 378 far 0 95 0 - 7.8-12.1 HB3 GLU 41 - HD3 ARG 366 far 0 65 0 - 8.0-17.2 QE MET 83 - HD3 ARG 366 far 0 65 0 - 8.2-12.8 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 8.3-13.5 HB3 ARG 74 - HD2 ARG 366 far 0 60 0 - 8.3-15.9 HB3 GLU 41 - HD2 ARG 366 far 0 62 0 - 8.3-17.1 HB2 LEU 45 - HD2 ARG 366 far 0 34 0 - 8.4-18.0 QE MET 83 - HD2 ARG 366 far 0 62 0 - 8.4-14.0 HB2 LEU 45 - HD3 ARG 366 far 0 35 0 - 8.6-18.1 HG LEU 86 - HD3 ARG 66 far 0 50 0 - 8.8-15.3 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 8.9-15.1 HB3 ARG 74 - HD3 ARG 366 far 0 62 0 - 9.0-15.6 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 9.1-11.8 HB2 LEU 86 - HD3 ARG 66 far 0 52 0 - 9.1-14.2 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.2-15.9 HG2 ARG 78 - HD2 ARG 378 far 0 90 0 - 9.2-17.5 HG LEU 86 - HD2 ARG 66 far 0 48 0 - 9.4-14.9 HB3 GLU 41 - HD2 ARG 78 far 0 97 0 - 9.5-16.0 HB2 LEU 86 - HD2 ARG 66 far 0 50 0 - 9.5-14.2 QE MET 83 - HD3 ARG 66 far 0 65 0 - 9.5-13.7 QB ARG 48 - HD3 ARG 66 far 0 71 0 - 9.8-14.0 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 17 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 ARG 44 - HD3 ARG 366 far 1 46 3 - 3.6-13.4 HB2 ARG 44 - HD2 ARG 366 far 0 44 0 - 4.3-13.4 HB3 LYS 80 - HD2 ARG 378 far 0 85 0 - 7.1-17.2 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 7.2-11.6 HB2 ARG 44 - HD3 ARG 66 far 0 46 0 - 8.0-14.6 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 8.3-18.3 HB3 LYS 80 - HD3 ARG 366 far 0 53 0 - 8.3-15.8 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 9.1-17.9 HB2 ARG 44 - HD2 ARG 66 far 0 44 0 - 9.4-13.6 HB3 LYS 80 - HD2 ARG 366 far 0 51 0 - 9.6-16.5 HG3 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.7-18.7 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 = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.3-3.8 3.5=100 QB ALA 63 - HD2 ARG 66 far 8 54 15 - 3.2-6.3 QB ALA 63 - HD3 ARG 66 far 7 57 13 - 3.4-6.6 HB3 LEU 68 - HD3 ARG 366 far 1 57 3 - 3.6-14.1 QB ALA 63 - HD3 ARG 366 far 0 57 0 - 4.4-9.7 HB3 LEU 68 - HD2 ARG 366 far 0 54 0 - 4.8-13.9 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 5.0-10.3 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 5.0-10.8 QB ALA 63 - HD2 ARG 366 far 0 54 0 - 5.1-9.7 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 5.3-9.6 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 5.7-10.9 HG3 ARG 70 - HD2 ARG 366 far 0 67 0 - 6.2-12.1 HG3 ARG 70 - HD3 ARG 366 far 0 70 0 - 6.4-12.7 QB ALA 117 - HD3 ARG 66 far 0 66 0 - 7.9-17.6 QB ALA 117 - HD2 ARG 66 far 0 63 0 - 8.0-18.0 HB3 ARG 78 - HD2 ARG 378 far 0 100 0 - 8.3-17.6 HG3 ARG 70 - HD2 ARG 378 far 0 100 0 - 8.6-13.3 HG3 ARG 70 - HD2 ARG 78 far 0 100 0 - 9.7-14.0 Violated in 2 structures by 0.01 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 15 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.0-3.5 3.5=100 HB3 LEU 87 - HD3 ARG 366 poor 12 58 20 - 1.4-8.9 HB3 LEU 87 - HD2 ARG 366 far 10 56 18 - 1.7-8.9 QB GLN 91 - HD3 ARG 366 far 5 50 10 - 1.7-9.2 QB GLN 91 - HD2 ARG 366 far 5 48 10 - 1.4-9.6 HB3 LEU 87 - HD2 ARG 66 far 3 56 5 - 2.9-8.9 HB3 LEU 87 - HD3 ARG 66 far 1 58 3 - 3.8-8.9 HG LEU 89 - HD3 ARG 366 far 0 41 0 - 4.5-16.8 HG LEU 89 - HD2 ARG 366 far 0 39 0 - 4.9-16.9 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 5.5-9.5 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 6.4-9.5 HG LEU 89 - HD3 ARG 66 far 0 41 0 - 6.9-15.5 HG LEU 89 - HD2 ARG 66 far 0 39 0 - 7.7-15.1 HB2 ARG 78 - HD2 ARG 378 far 0 100 0 - 9.0-18.7 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 5 out of 25 assignments used, quality = 0.88: QG2 VAL 77 + HD2 ARG 78 OK 63 97 65 100 3.0-6.5 2817/3.0=72, 1729/3.5=71, 2786/3.0=62, 2802/1.8=43...(13) QG1 VAL 88 + HD2 ARG 66 OK 29 62 48 99 2.8-6.7 4199/3.2=54, ~3145=37, ~4231=35, 4198/2.5=33...(14) QG1 VAL 88 + HD3 ARG 366 OK 24 65 43 88 1.6-9.6 4199/3.2=25, 4198/2.5=24, 4.0/2440=22, ~3150=17...(14) QG1 VAL 88 + HD3 ARG 66 OK 21 65 33 99 3.2-7.0 4199/3.2=54, ~3145=37, ~4231=35, 4198/2.5=33...(14) QG1 VAL 88 + HD2 ARG 366 OK 21 62 40 83 1.4-9.3 4199/3.2=25, 4198/2.5=24, ~2411=16, ~3144=16...(13) ?HB3 LEU 73 - HD3 ARG 366 far 2 70 3 - 4.2-10.9 ?HB3 LEU 73 - HD2 ARG 366 far 2 67 3 - 4.6-11.3 QD2 LEU 86 - HD2 ARG 366 far 2 66 3 - 4.6-13.1 QD2 LEU 86 - HD3 ARG 366 far 0 69 0 - 5.0-12.5 QG1 VAL 77 - HD2 ARG 78 far 0 99 0 - 5.2-7.0 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 5.3-10.0 QG1 VAL 77 - HD2 ARG 378 far 0 99 0 - 5.8-10.4 QD2 LEU 86 - HD3 ARG 66 far 0 69 0 - 6.2-11.8 QD2 LEU 86 - HD2 ARG 66 far 0 66 0 - 7.0-11.1 QG2 VAL 77 - HD2 ARG 378 far 0 97 0 - 7.1-12.6 QG2 VAL 77 - HD3 ARG 366 far 0 66 0 - 7.9-16.1 QG2 VAL 77 - HD2 ARG 366 far 0 63 0 - 8.2-16.5 QG1 VAL 77 - HD3 ARG 366 far 0 68 0 - 8.4-14.5 QG1 VAL 77 - HD2 ARG 366 far 0 66 0 - 9.1-14.8 QD2 LEU 118 - HD3 ARG 66 far 0 53 0 - 9.4-19.3 QQG VAL 104 - HD3 ARG 366 far 0 45 0 - 9.5-17.8 QQG VAL 104 - HD2 ARG 366 far 0 43 0 - 9.7-17.2 Violated in 1 structures by 0.01 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 + HD3 ARG 366 far 2 67 3 - 4.8-10.9 ?HB3 LEU 73 + HD3 ARG 366 far 1 59 3 - 4.2-10.9 ?HB3 LEU 73 + HD2 ARG 366 far 1 56 3 - 4.6-11.3 QD1 LEU 86 + HD2 ARG 366 far 0 64 0 - 5.1-11.7 QD1 LEU 86 + HD2 ARG 78 far 0 98 0 - 5.8-10.1 QD1 LEU 86 + HD2 ARG 66 far 0 64 0 - 8.5-13.2 QD1 LEU 86 + HD3 ARG 66 far 0 67 0 - 8.6-13.2 QD1 LEU 86 + HD2 ARG 378 far 0 98 0 - 9.6-18.0 Violated in 19 structures by 1.63 A. Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 0 out of 0 assignments used, quality = 0.00: Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 40 + HD3 ARG 78 far 2 87 3 - 5.1-14.0 HA MET 83 + HD3 ARG 78 far 0 89 0 - 6.6-10.5 Violated in 19 structures by 2.45 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 4 assignments used, quality = 0.00: HA HIS 51 + HD3 ARG 66 far 0 65 0 - 8.6-16.4 HA HIS 51 + HD3 ARG 366 far 0 65 0 - 9.5-15.5 HA HIS 51 + HD2 ARG 66 far 0 62 0 - 9.5-15.7 HA HIS 51 + HD2 ARG 366 far 0 62 0 - 10.0-15.5 Violated in 20 structures by 7.63 A. Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 6 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 378 far 0 85 0 - 6.2-17.0 HB3 LEU 118 - HB3 GLU 353 far 0 69 0 - 7.2-21.3 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 8.6-11.1 HG3 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.9-17.9 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 11 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-2.7 2.9=100 QB ALA 117 - HB3 GLU 353 far 2 73 3 - 1.5-16.6 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 7.1-12.1 QB ALA 63 - HB3 GLU 353 far 0 63 0 - 8.6-14.5 HG3 ARG 70 - HG2 ARG 378 far 0 100 0 - 8.8-13.0 HB2 LEU 96 - HB3 GLU 53 far 0 71 0 - 9.2-12.5 QB ALA 117 - HB3 GLU 53 far 0 73 0 - 9.2-16.2 HB3 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.2-15.9 HB2 LEU 96 - HB3 GLU 353 far 0 71 0 - 9.4-15.6 HG3 ARG 70 - HG2 ARG 78 far 0 100 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.18 A increased from 2.83 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.2-3.0 2.9=100 HB2 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 1 out of 17 assignments used, quality = 0.70: QG2 VAL 77 + HG2 ARG 78 OK 70 97 73 100 1.7-5.6 1729/2.9=70, 2786/1.8=62, 1730=54, 1738/4.9=36...(13) QG1 VAL 77 - HG2 ARG 78 far 17 99 18 - 4.1-7.1 QD2 LEU 122 - HB3 GLU 353 far 0 42 0 - 4.4-17.1 QD1 LEU 122 - HB3 GLU 353 far 0 44 0 - 5.2-16.8 QD2 LEU 118 - HB3 GLU 353 far 0 60 0 - 5.3-18.2 QD1 ILE 100 - HB3 GLU 353 far 0 65 0 - 6.3-11.3 QG1 VAL 77 - HG2 ARG 378 far 0 99 0 - 6.3-9.4 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 6.6-9.8 QQG VAL 104 - HB3 GLU 353 far 0 50 0 - 6.6-14.3 QG2 ILE 100 - HB3 GLU 353 far 0 77 0 - 6.8-12.9 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 6.8-11.1 QG2 VAL 77 - HG2 ARG 378 far 0 97 0 - 8.1-10.8 HB3 LEU 96 - HB3 GLU 53 far 0 50 0 - 8.2-11.5 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 8.4-10.7 HB3 LEU 96 - HB3 GLU 353 far 0 50 0 - 8.9-14.7 QD2 LEU 122 - HB3 GLU 53 far 0 42 0 - 9.2-17.3 Violated in 5 structures by 0.32 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 5 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.2-3.0 3.0=100 QB TYR 52 - HB3 GLU 353 far 9 54 18 - 1.8-13.4 QB TYR 52 - HB3 GLU 53 far 1 54 3 - 4.8-6.5 QB PRO 40 - HG2 ARG 78 far 0 68 0 - 6.3-10.1 HB3 TRP 72 - HG2 ARG 78 far 0 100 0 - 8.1-11.9 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 5 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 378 far 0 95 0 - 4.9-18.0 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 6.5-10.9 HD2 ARG 78 - HG2 ARG 378 far 0 100 0 - 9.2-17.5 HB2 CYS 49 - HB3 GLU 53 far 0 69 0 - 9.8-15.5 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 ARG 70 - HB2 ARG 378 far 0 100 0 - 7.9-12.2 HG3 ARG 70 - HB2 ARG 78 far 0 100 0 - 8.5-13.3 HB3 ARG 78 - HB2 ARG 378 far 0 100 0 - 9.8-16.7 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 2.4-3.0 2.9=100 HB3 LYS 80 - HB2 ARG 378 far 0 85 0 - 5.9-18.6 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.0-9.6 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 9 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 1.5-2.6 1645=100, 1647/1026=52, 2775/2776=45, 1642/3.5=41...(17) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.2-2.7 2.9=100 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 4.4-6.7 HB3 ARG 74 - HB3 ARG 378 far 0 78 0 - 7.1-10.6 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.4-9.9 QE MET 83 - HB3 ARG 378 far 0 100 0 - 7.4-11.9 QB LEU 84 - HB3 ARG 378 far 0 83 0 - 8.4-12.9 HG2 ARG 78 - HB3 ARG 378 far 0 99 0 - 9.2-15.9 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 1 out of 2 assignments used, quality = 0.95: HG2 MET 83 + HB3 ARG 78 OK 95 97 98 100 3.7-5.2 3.3/1645=97, 2946=83, 2780/1.8=77, 1.8/2953=68...(7) HG2 MET 83 - HB3 ARG 378 far 0 97 0 - 8.4-17.2 Violated in 1 structures by 0.03 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 2.6-3.2 4.1=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 6.3-8.6 H ARG 78 - HB3 ARG 378 far 0 100 0 - 7.1-14.0 H LEU 84 - HB3 ARG 378 far 0 87 0 - 9.9-15.4 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 1.7-3.0 4.6=100 H SER 79 - HB3 ARG 378 far 0 96 0 - 9.3-17.2 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.1-3.9 4.1=100 H ARG 78 - HB2 ARG 378 far 0 100 0 - 7.2-14.7 H LEU 84 - HB2 ARG 78 far 0 87 0 - 7.5-9.1 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 1.4-3.2 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 4 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 3.2-5.1 4.9=100 H ARG 78 - HG2 ARG 378 far 0 100 0 - 6.9-13.6 H ARG 124 - HB3 GLU 353 far 0 42 0 - 7.4-17.1 H LEU 84 - HG2 ARG 78 far 0 87 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 1.9-4.4 4.9=77, 1035/2.9=77, 328/3.8=65, 1030/3.0=50...(9) H GLU 60 - HB3 GLU 53 far 0 50 0 - 5.1-10.4 H GLU 60 - HB3 GLU 353 far 0 50 0 - 7.5-12.8 H SER 79 - HG2 ARG 378 far 0 96 0 - 8.9-17.0 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 3 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 3.4-4.6 4.9=83, 1026/2.9=81, 1738/2786=54, 1020/3.0=53...(14) H ARG 78 - HG3 ARG 378 far 0 96 0 - 6.7-15.2 H LEU 84 - HG3 ARG 78 far 0 98 0 - 7.9-11.3 Violated in 3 structures by 0.01 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.44: H VAL 77 + HG3 ARG 78 OK 44 93 48 100 4.6-6.5 295/2831=77, 1019/2.9=73, 4.0/2786=73, 2774/2792=62...(8) H VAL 77 - HG3 ARG 378 far 7 93 8 - 5.2-13.4 Violated in 20 structures by 0.48 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 2 assignments used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 1.7-4.3 4.9=100 H SER 79 - HG3 ARG 378 far 0 100 0 - 9.3-18.5 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 11 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 4.3-5.3 1020=95, 1026/3.5=87, 2831/3.0=83, 2837/1.8=81...(14) H LEU 84 - HD2 ARG 366 far 5 64 8 - 5.2-13.9 H LEU 84 - HD3 ARG 366 far 3 67 5 - 5.2-12.8 H CYS 49 - HD2 ARG 366 far 2 62 3 - 5.5-15.7 H ARG 78 - HD2 ARG 378 far 0 96 0 - 5.8-15.3 H CYS 49 - HD3 ARG 366 far 0 65 0 - 6.9-16.5 H LEU 84 - HD3 ARG 66 far 0 67 0 - 7.6-13.7 H LEU 84 - HD2 ARG 78 far 0 98 0 - 8.2-11.3 H LEU 84 - HD2 ARG 66 far 0 64 0 - 8.8-13.1 H CYS 49 - HD2 ARG 66 far 0 62 0 - 8.9-14.6 H CYS 49 - HD3 ARG 66 far 0 65 0 - 9.5-15.3 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 24 assignments used, quality = 0.00: H GLU 85 + HD3 ARG 366 poor 19 58 33 - 3.4-13.0 H GLU 85 + HD2 ARG 366 poor 11 56 20 - 3.6-13.9 HE21 GLN 71 + HD3 ARG 66 far 3 68 5 - 5.4-9.7 H GLU 85 + HD3 ARG 66 far 1 58 3 - 5.6-12.8 H GLU 114 + HD3 ARG 66 far 1 39 3 - 5.7-17.5 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 5.9-10.7 H GLU 85 + HD2 ARG 66 far 0 56 0 - 6.6-12.4 H ALA 43 + HD3 ARG 366 far 0 71 0 - 6.7-16.5 H GLU 114 + HD2 ARG 66 far 0 37 0 - 6.7-17.6 H GLN 82 + HD3 ARG 366 far 0 68 0 - 7.3-15.9 H GLN 82 + HD2 ARG 78 far 0 99 0 - 7.3-10.9 H ALA 43 + HD2 ARG 366 far 0 68 0 - 7.5-16.9 HE21 GLN 71 + HD2 ARG 366 far 0 66 0 - 7.8-15.0 H GLN 82 + HD2 ARG 366 far 0 66 0 - 7.9-16.7 HE21 GLN 71 + HD3 ARG 366 far 0 68 0 - 7.9-15.5 H GLU 114 + HD2 ARG 366 far 0 37 0 - 7.9-17.8 H GLU 114 + HD3 ARG 366 far 0 39 0 - 8.3-18.3 H GLN 82 + HD3 ARG 66 far 0 68 0 - 8.8-17.6 H ALA 42 + HD3 ARG 366 far 0 53 0 - 8.8-17.9 H ALA 42 + HD2 ARG 366 far 0 51 0 - 9.1-18.3 H GLN 82 + HD2 ARG 66 far 0 66 0 - 9.3-17.4 H ALA 42 + HD2 ARG 78 far 0 85 0 - 9.9-18.2 H GLU 85 + HD2 ARG 78 far 0 90 0 - 9.9-13.2 H ALA 43 + HD2 ARG 78 far 0 100 0 - 9.9-18.3 Violated in 11 structures by 0.50 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.93: H ARG 78 + HD3 ARG 78 OK 93 96 98 100 4.6-5.7 1021=95, 1026/3.5=88, 1020/1.8=85, 2831/3.0=84...(13) H ARG 78 - HD3 ARG 378 far 0 96 0 - 7.5-15.8 H LEU 84 - HD3 ARG 78 far 0 98 0 - 9.1-11.9 Violated in 3 structures by 0.03 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 3.6-5.2 1030=91, 1035/3.5=87, 2830/3.0=86, 2839/1.8=82...(10) H GLY 39 - HD3 ARG 78 far 0 73 0 - 8.5-18.4 H SER 79 - HD3 ARG 378 far 0 96 0 - 9.8-19.3 Violated in 0 structures by 0.00 A. Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 1 out of 5 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 2.6-4.4 1035/3.5=87, 2830/3.0=86, 1030/1.8=85, 3.6/273=74...(10) H GLY 39 - HD2 ARG 78 far 0 73 0 - 8.4-18.9 H SER 79 - HD2 ARG 378 far 0 96 0 - 8.4-18.9 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.8-13.2 H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.8-12.5 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 - 8.2-9.8 HA SER 79 - HB3 SER 379 far 0 100 0 - 9.2-19.7 HB2 SER 79 - HB3 SER 379 far 0 100 0 - 10.0-21.2 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 6 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 - 5.5-10.5 HA GLN 71 - HB2 SER 379 far 0 71 0 - 7.0-17.0 HA GLN 71 - HB2 SER 79 far 0 71 0 - 7.3-14.9 HD2 PRO 75 - HB2 SER 379 far 0 100 0 - 8.6-13.4 HB3 SER 79 - HB2 SER 379 far 0 99 0 - 10.0-21.2 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 6 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 - 6.1-9.2 HA GLN 71 - HA SER 379 far 0 71 0 - 6.9-17.2 HA GLN 71 - HA SER 79 far 0 71 0 - 7.7-14.9 HD2 PRO 75 - HA SER 379 far 0 100 0 - 9.1-12.0 HB3 SER 79 - HA SER 379 far 0 99 0 - 9.2-19.7 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 2.7-3.9 4.5=100 H LYS 80 - HB3 SER 379 far 0 96 0 - 7.4-19.1 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.50 A increased from 5.42 A): 1 out of 2 assignments used, quality = 0.91: H GLU 81 + HB3 SER 79 OK 91 99 93 100 2.9-5.7 334/332=73, 344/1.8=65, 1049/7.3=41, 1048/7.3=39...(10) H GLU 81 - HB3 SER 379 far 0 99 0 - 7.5-19.9 Violated in 3 structures by 0.02 A. Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 5.50 A increased from 4.84 A): 1 out of 6 assignments used, quality = 0.87: QD1 LEU 84 + HB3 LYS 80 OK 87 100 88 99 1.9-5.6 2861/3.0=87, 2860/1.8=82, 1046/1048=61, ~812=9 QD1 LEU 84 - HB3 LYS 380 far 17 100 18 - 3.7-12.6 QD1 LEU 87 - HB3 LYS 380 far 5 100 5 - 5.2-11.6 QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.3-9.9 Violated in 1 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 3 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 0 90 0 - 7.4-13.5 QB ARG 66 - HB3 LYS 380 far 0 90 0 - 7.8-12.5 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 13 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.6 3.3=100 QB LEU 84 - HB3 LYS 80 far 2 98 3 - 3.7-7.7 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.0-6.4 QE MET 83 - HB3 LYS 380 far 0 98 0 - 4.3-12.5 QB LEU 84 - HB3 LYS 380 far 0 98 0 - 4.6-13.2 HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 6.1-11.6 HG2 ARG 78 - HB3 LYS 380 far 0 100 0 - 6.2-17.0 HG2 ARG 70 - HB3 LYS 380 far 0 83 0 - 6.2-10.5 HB2 LEU 86 - HB3 LYS 380 far 0 100 0 - 7.7-17.9 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 8.6-11.1 QD LYS 80 - HB3 LYS 380 far 0 76 0 - 9.4-18.5 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 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 84 + QD LYS 80 far 15 100 15 - 4.2-6.3 QD1 LEU 84 + QD LYS 380 far 2 100 3 - 4.7-12.0 QD1 LEU 87 + QD LYS 380 far 0 100 0 - 6.4-12.0 QD1 LEU 87 + QD LYS 80 far 0 100 0 - 7.4-10.6 Violated in 17 structures by 0.71 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 78 - HG3 LYS 380 far 0 71 0 - 4.5-17.8 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 4.9-9.6 HG2 ARG 70 - HG3 LYS 80 far 0 100 0 - 5.9-13.4 QB LEU 84 - HG3 LYS 380 far 0 96 0 - 5.9-15.0 HG2 ARG 70 - HG3 LYS 380 far 0 100 0 - 6.5-12.7 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 7.8-11.2 HB2 LEU 86 - HG3 LYS 380 far 0 81 0 - 9.0-20.0 QD LYS 80 - HG3 LYS 380 far 0 100 0 - 9.9-19.5 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.7 3.6=100 HE3 LYS 80 - HG2 LYS 380 far 0 100 0 - 9.7-20.3 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 1.9-3.9 3.6=100 HD2 ARG 78 - HG2 LYS 380 far 2 92 3 - 4.6-18.6 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 6.4-11.2 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 8.6-19.6 HE2 LYS 80 - HG2 LYS 380 far 0 100 0 - 8.7-20.9 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 6 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.4 4.8=100 HD2 ARG 78 - HB3 LYS 380 far 0 92 0 - 7.1-17.2 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 7.2-11.6 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 9.1-17.9 HE2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.6-20.2 HD2 ARG 66 - HB3 LYS 380 far 0 97 0 - 9.6-16.5 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.0-5.2 4.8=100 Violated in 3 structures by 0.01 A. Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 1 out of 3 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.8 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 6 assignments used, quality = 0.82: QD1 LEU 84 + HB2 LYS 80 OK 82 100 83 100 1.9-5.5 2861/3.0=87, 3007/2692=86, 2849/1.8=82, 2697/2696=67...(6) QD1 LEU 84 - HB2 LYS 380 poor 20 100 20 - 3.3-12.4 QD1 LEU 87 - HB2 LYS 380 far 5 100 5 - 5.2-11.9 QD1 LEU 87 - HB2 LYS 80 far 2 100 3 - 5.5-10.5 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 84 + HA LYS 80 OK 86 100 90 96 1.5-4.2 2860/3.0=44, 2849/3.0=44, 1046/3.6=42, 3025/2904=37...(10) QD1 LEU 84 - HA LYS 380 far 0 100 0 - 4.7-10.8 QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.3-9.3 QD1 LEU 87 - HA LYS 380 far 0 100 0 - 5.3-10.9 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 9 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 ARG 78 - HE3 LYS 380 far 0 71 0 - 4.8-16.8 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 5.9-10.0 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 6.3-10.2 QB LEU 84 - HE3 LYS 380 far 0 96 0 - 8.1-14.7 QD LYS 80 - HE3 LYS 380 far 0 100 0 - 9.0-19.0 HG2 ARG 70 - HE3 LYS 380 far 0 100 0 - 9.0-14.0 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.0-3.7 3.6=100 QB ALA 43 - HE3 LYS 380 far 0 90 0 - 7.6-17.9 QB ALA 43 - HE3 LYS 80 far 0 90 0 - 8.7-16.2 HG2 LYS 80 - HE3 LYS 380 far 0 100 0 - 9.7-20.3 Violated in 0 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.53 A increased from 4.27 A): 1 out of 1 assignment used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.5 4.8=85, 2868/1.8=79, ~2871=58, 3.0/731=58...(13) Violated in 1 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.36 A increased from 4.11 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.0-4.1 3.6=100 HG3 LYS 80 - HE3 LYS 380 far 0 99 0 - 9.9-21.0 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 5.6-11.4 HD2 ARG 78 - HE3 LYS 380 far 0 92 0 - 6.1-19.0 HD2 ARG 66 - HE3 LYS 380 far 0 97 0 - 9.6-19.1 Violated in 0 structures by 0.00 A. Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.95: HB2 LYS 80 + HE2 LYS 80 OK 95 100 95 100 2.0-4.8 4.8=82, 1.8/2871=78, 2864/1.8=77, 3.0/285=59...(15) HB2 LYS 80 - HE2 LYS 380 far 0 100 0 - 9.5-19.5 Violated in 4 structures by 0.03 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 12 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 4.4-6.4 HG2 ARG 78 - HE2 LYS 380 far 0 87 0 - 4.9-18.0 QE MET 83 - HE2 LYS 380 far 0 76 0 - 5.1-13.9 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 6.5-10.9 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 6.6-9.7 QB LEU 84 - HE2 LYS 380 far 0 100 0 - 7.0-15.1 QD LYS 80 - HE2 LYS 380 far 0 98 0 - 7.9-19.6 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 8.6-13.3 HB2 LEU 86 - HE2 LYS 380 far 0 93 0 - 9.1-20.2 HG2 ARG 70 - HE2 LYS 380 far 0 99 0 - 9.2-14.0 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 1 out of 5 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.9-3.9 3.6=100 QB ALA 43 - HE2 LYS 380 far 0 90 0 - 8.4-18.1 QB ALA 43 - HE2 LYS 80 far 0 90 0 - 8.7-16.5 HG2 LYS 80 - HE2 LYS 380 far 0 100 0 - 8.7-20.9 Violated in 2 structures by 0.01 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 7 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 1.9-4.4 4.8=82, 1.8/2868=78, 3.0/285=59, ~2864=57...(14) HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.1-8.8 HB3 ARG 78 - HE2 LYS 380 far 0 98 0 - 6.3-18.3 HG3 ARG 70 - HE2 LYS 380 far 0 98 0 - 7.9-12.4 HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 8.0-14.3 HB3 LYS 80 - HE2 LYS 380 far 0 81 0 - 9.6-20.2 Violated in 1 structures by 0.00 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 = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 2.0-5.2 4.8=100 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 5.8-8.6 HB3 ARG 78 - HE3 LYS 380 far 0 100 0 - 6.6-17.2 HG3 ARG 70 - HE3 LYS 380 far 0 100 0 - 8.0-12.7 HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 9.2-14.2 Violated in 3 structures by 0.01 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.32 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.95: QB PRO 75 + HE3 LYS 80 OK 95 100 100 95 3.7-5.1 2696/2864=78, 2879/2.5=56, 2874/1.8=49 QB PRO 75 - HE3 LYS 380 far 0 100 0 - 8.5-14.0 Violated in 0 structures by 0.00 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.50 A increased from 5.02 A): 1 out of 6 assignments used, quality = 0.76: QB PRO 75 + HE2 LYS 80 OK 76 81 95 99 2.6-5.5 2879/2.5=92, 2696/2868=66, 2873/1.8=54 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 6.9-18.5 QB GLU 67 - HE2 LYS 380 far 0 96 0 - 7.0-17.1 QB PRO 75 - HE2 LYS 380 far 0 81 0 - 7.6-14.6 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.8-11.2 QB GLU 85 - HE2 LYS 380 far 0 95 0 - 8.7-19.4 Violated in 0 structures by 0.00 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.9-4.0 3.6=100 HG3 LYS 80 - HE2 LYS 380 far 0 99 0 - 8.5-21.6 Violated in 0 structures by 0.00 A. Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 2 out of 6 assignments used, quality = 0.92: HA SER 79 + HE3 LYS 80 OK 84 100 90 94 2.0-5.6 3.6/1037=55, 2877/1.8=45, 4.8/731=43, 6.5/2864=30...(7) HB2 SER 79 + HE3 LYS 80 OK 49 100 55 88 2.8-7.0 4.5/1037=45, 2877/1.8=36, 6.2/731=31, ~2877=26...(6) HA VAL 77 - HE3 LYS 80 far 0 92 0 - 6.8-10.4 HB2 SER 79 - HE3 LYS 380 far 0 100 0 - 8.3-20.5 HA SER 79 - HE3 LYS 380 far 0 100 0 - 9.2-20.0 HA VAL 77 - HE3 LYS 380 far 0 92 0 - 9.6-15.2 Violated in 1 structures by 0.04 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 6 assignments used, quality = 0.97: HA SER 79 + HE2 LYS 80 OK 89 100 93 96 1.9-4.9 3.6/1039=55, 2876/1.8=46, 4.8/285=41, 6.5/2868=28...(8) HB2 SER 79 + HE2 LYS 80 OK 71 100 75 95 2.9-5.8 4.5/1039=45, 342/1054=34, 6.2/285=29, ~2876=27...(9) HB2 SER 79 - HE2 LYS 380 far 0 100 0 - 7.0-21.1 HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.1-11.4 HA SER 79 - HE2 LYS 380 far 0 100 0 - 8.3-20.8 HA VAL 77 - HE2 LYS 380 far 0 78 0 - 8.9-16.5 Violated in 2 structures by 0.01 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 9 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.6 3.3=100 HB3 ARG 78 - QD LYS 380 far 0 100 0 - 3.8-14.4 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 5.8-8.1 HG3 ARG 70 - QD LYS 380 far 0 100 0 - 6.9-11.1 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 7.7-12.9 HB3 LEU 68 - QD LYS 380 far 0 97 0 - 8.4-19.4 HB3 LYS 80 - QD LYS 380 far 0 63 0 - 9.4-18.5 Violated in 1 structures by 0.00 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.42 A increased from 3.93 A): 1 out of 7 assignments used, quality = 0.69: QB PRO 75 + QD LYS 80 OK 69 81 93 93 2.2-4.4 2696/3.3=65, 2874/2.5=48, ~2692=42, 2873/2.5=32 QB GLU 67 - QD LYS 80 far 0 96 0 - 5.2-16.3 QB GLU 67 - QD LYS 380 far 0 96 0 - 5.7-15.2 QB GLU 85 - QD LYS 80 far 0 95 0 - 6.8-10.8 QB GLU 85 - QD LYS 380 far 0 95 0 - 7.3-17.2 QB PRO 75 - QD LYS 380 far 0 81 0 - 8.0-12.7 QG GLU 90 - QD LYS 380 far 0 57 0 - 9.5-18.7 Violated in 0 structures by 0.00 A. Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 1 out of 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 0 78 0 - 5.4-15.2 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 6.6-10.3 HE2 LYS 80 - QD LYS 380 far 0 100 0 - 7.9-19.6 HD2 ARG 66 - QD LYS 80 far 0 100 0 - 8.2-18.1 HD2 ARG 66 - QD LYS 380 far 0 100 0 - 9.5-16.1 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 2 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 HE3 LYS 80 - QD LYS 380 far 0 100 0 - 9.0-19.0 Violated in 0 structures by 0.00 A. Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 7.6-12.1 HB2 LEU 87 + HG3 LYS 80 far 0 93 0 - 9.3-14.8 HG3 GLU 76 + HG3 LYS 380 far 0 60 0 - 9.6-16.4 Violated in 20 structures by 4.68 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 43 - HG3 LYS 380 far 0 90 0 - 5.8-17.9 QB ALA 43 - HG3 LYS 80 far 0 90 0 - 8.5-16.8 HG2 LYS 80 - HG3 LYS 380 far 0 100 0 - 9.1-22.1 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 0 85 0 - 5.5-19.5 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.2-11.3 HB3 LEU 68 - HG3 LYS 380 far 0 89 0 - 8.7-21.5 Violated in 0 structures by 0.00 A. Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 LYS 80 - HG2 LYS 380 far 0 100 0 - 9.1-22.1 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 0 85 0 - 6.1-17.3 HG3 ARG 78 - HB2 LYS 80 far 0 85 0 - 7.4-10.8 HB3 LEU 68 - HB2 LYS 380 far 0 89 0 - 8.6-19.3 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 7 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 QB ALA 43 - HB3 LYS 380 far 0 90 0 - 5.6-16.3 QB ALA 43 - HB3 LYS 80 far 0 90 0 - 7.5-15.7 HG2 LYS 80 - HB3 LYS 380 far 0 100 0 - 9.7-20.7 QG ARG 46 - HB3 LYS 380 far 0 78 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 2.5-4.4 4.7=95, 1048/1.8=94, 1047/3.0=67, 334/4.0=58...(16) H GLU 81 - HB2 LYS 380 far 0 99 0 - 8.8-19.3 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.4-4.3 4.7=100 H GLU 81 - HB3 LYS 380 far 0 99 0 - 8.7-19.9 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 4 assignments used, quality = 0.00: HH2 TRP 72 + HG3 LYS 80 far 0 78 0 - 7.7-13.3 HZ2 TRP 72 + HG3 LYS 80 far 0 97 0 - 9.0-13.9 H GLU 67 + HG3 LYS 80 far 0 96 0 - 9.2-20.2 H GLU 67 + HG3 LYS 380 far 0 96 0 - 9.2-17.8 Violated in 20 structures by 5.22 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: H LEU 68 + HG3 LYS 380 far 0 89 0 - 7.9-20.3 H LEU 68 + HG3 LYS 80 far 0 89 0 - 9.3-20.0 Violated in 20 structures by 8.84 A. Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 2 assignments used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.8-3.7 1039=96, 1037/1.8=89, 2.9/285=81, 4.0/2868=71...(16) H LYS 80 - HE2 LYS 380 far 0 96 0 - 9.5-20.5 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 2.0-5.0 2896/2.5=81, 1044=81, 1047/3.6=80, 1049/4.8=80...(11) H GLU 81 - HE2 LYS 380 far 0 100 0 - 9.6-21.0 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.9-4.6 1037=99, 1039/1.8=96, 2.9/731=81, 1041/3.6=75...(13) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.8-4.7 1049/3.3=89, 1047/2.5=81, 1048/3.3=80, 5.3=79...(15) H GLU 81 - QD LYS 380 far 0 99 0 - 8.2-18.8 Violated in 0 structures by 0.00 A. Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.8-3.8 5.1=100 H LYS 80 - QD LYS 380 far 0 100 0 - 7.0-17.8 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 2.4-3.7 4.0=100 H LYS 80 - HB3 LYS 380 far 0 100 0 - 8.0-19.2 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 2.6-3.8 4.0=100 H LYS 80 - HB2 LYS 380 far 0 100 0 - 8.1-18.6 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.2-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 2 assignments used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.9-2.9 2.9=100 H LYS 80 - HA LYS 380 far 0 100 0 - 9.2-16.8 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 = 0.90: H MET 83 + HA LYS 80 OK 90 97 93 100 2.9-5.4 350/3.6=76, 1074/2861=70, 338/2905=67, 353/2904=57...(8) H MET 83 - HA LYS 380 far 0 97 0 - 7.2-16.1 Violated in 0 structures by 0.00 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 = 0.67: H LEU 84 + HA LYS 80 OK 67 99 68 100 2.6-6.8 3025/2861=83, 353/2903=65, 2917/5.4=59, 337/3.6=58...(10) H ARG 78 - HA LYS 80 poor 9 65 58 25 5.5-6.3 1026/8.8=16, 301/6.2=10 H LEU 84 - HA LYS 380 far 0 99 0 - 6.3-14.6 H ARG 78 - HA LYS 380 far 0 65 0 - 7.9-13.9 Violated in 7 structures by 0.26 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 5.29 A increased from 4.98 A): 1 out of 6 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.7-5.1 335/3.6=88, 1060/3.0=85, 338/2903=59, 6.4=56...(15) H GLU 85 - HA LYS 80 far 9 90 10 - 5.2-8.8 HE21 GLN 71 - HA LYS 380 far 5 99 5 - 5.5-17.2 HE21 GLN 71 - HA LYS 80 far 0 99 0 - 6.2-17.0 H GLU 85 - HA LYS 380 far 0 90 0 - 7.4-15.5 H GLN 82 - HA LYS 380 far 0 99 0 - 9.7-17.9 Violated in 0 structures by 0.00 A. Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 4.08 A increased from 3.63 A): 1 out of 5 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 3.4-4.2 3.8=100 HA GLU 81 - HG2 GLU 85 far 3 58 5 - 3.6-6.7 HA GLU 81 - HG2 GLU 385 far 0 58 0 - 5.4-19.5 HA2 GLY 110 - HG2 GLU 85 far 0 37 0 - 8.7-14.4 HA GLU 81 - HG2 GLU 381 far 0 96 0 - 10.0-22.8 Violated in 4 structures by 0.02 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 4.08 A increased from 3.44 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.8-4.0 3.8=100 HA GLU 81 - HG3 GLU 381 far 0 96 0 - 9.1-22.2 Violated in 0 structures by 0.00 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 2 out of 13 assignments used, quality = 0.97: H GLN 82 + HG2 GLU 81 OK 94 100 98 97 1.8-3.5 1058/1.8=65, 1062/2.9=42, 335/2912=40, 5.0=37...(9) H GLU 85 + HG2 GLU 85 OK 48 49 100 99 1.7-3.0 1085=85, 3037/1.8=64, ~1389=31, ~325=28...(11) H GLN 82 - HG2 GLU 85 far 5 65 8 - 3.6-5.1 HE21 GLN 71 - HG2 GLU 381 far 0 97 0 - 4.1-21.9 H GLU 85 - HG2 GLU 81 far 0 85 0 - 4.7-8.3 H GLU 85 - HG2 GLU 385 far 0 49 0 - 6.0-16.2 HE21 GLN 71 - HG2 GLU 81 far 0 97 0 - 6.4-20.2 HE21 GLN 71 - HG2 GLU 385 far 0 61 0 - 6.5-18.7 H GLU 85 - HG2 GLU 381 far 0 85 0 - 7.8-19.3 H GLN 82 - HG2 GLU 385 far 0 65 0 - 8.1-20.1 HE21 GLN 71 - HG2 GLU 85 far 0 61 0 - 9.2-16.4 H GLU 114 - HG2 GLU 85 far 0 41 0 - 9.4-13.8 H GLN 82 - HG2 GLU 381 far 0 100 0 - 9.6-22.5 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 3 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 1.8-3.5 1051/1.8=88, 1052=75, 2921/2.9=68, 2920/2.9=68...(13) H GLU 81 - HG2 GLU 85 far 0 65 0 - 4.6-7.6 H GLU 81 - HG2 GLU 385 far 0 65 0 - 7.3-19.7 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.9-3.7 1051=83, 2912/1.8=81, 2921/2.9=73, 2920/2.9=72...(13) 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 7 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 1.8-4.3 1058=99, 2911/1.8=60, 1062/2.9=59, 335/2913=53...(10) HE21 GLN 71 - HG3 GLU 381 far 12 97 13 - 3.2-20.7 H GLU 85 - HG3 GLU 81 far 2 85 3 - 4.3-7.7 HE21 GLN 71 - HG3 GLU 81 far 0 97 0 - 4.8-20.0 H GLU 85 - HG3 GLU 381 far 0 85 0 - 7.0-19.5 H GLN 82 - HG3 GLU 381 far 0 100 0 - 8.2-22.6 H ALA 43 - HG3 GLU 381 far 0 100 0 - 9.7-23.0 Violated in 1 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 - 9.7-21.0 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 6 assignments used, quality = 0.96: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.1-3.6 3.6=100 H GLU 85 + HA GLU 81 OK 31 97 40 79 2.6-7.1 355/2917=53, 385/5.4=33, 356/2918=32 HE21 GLN 71 - HA GLU 381 lone 0 100 35 0 2.6-17.8 H GLU 85 - HA GLU 381 far 0 97 0 - 5.3-16.9 HE21 GLN 71 - HA GLU 81 far 0 100 0 - 6.9-19.2 H GLN 82 - HA GLU 381 far 0 95 0 - 8.4-20.9 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 3 assignments used, quality = 0.49: H LEU 84 + HA GLU 81 OK 49 100 60 81 2.7-5.8 353/2918=42, 337/3.0=39, 2904/5.4=23, 355/2916=13...(6) H LEU 84 - HA GLU 381 far 0 100 0 - 5.0-16.6 H ARG 78 - HA GLU 81 far 0 83 0 - 7.4-10.5 Violated in 13 structures by 0.77 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 3.0-4.8 338/3.6=82, 353/2917=77, 336/3.0=75, 6.9=41...(6) H MET 83 - HA GLU 381 far 0 90 0 - 5.9-18.6 Violated in 1 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 14 assignments used, quality = 0.85: H GLN 82 + HB3 GLU 81 OK 79 100 80 99 3.6-4.4 1058/2.9=59, 4.6=59, 335/2920=53, 2922/1.8=51...(10) H GLU 114 + HB3 GLU 113 OK 27 28 98 97 2.3-4.0 4.2=77, 3828/1.8=51, 536/4.0=39, 1277/6.1=18...(10) H GLU 85 - HB3 GLU 81 far 6 85 8 - 3.3-8.3 HE21 GLN 71 - HB3 GLU 381 lone 0 97 30 0 2.2-20.3 H GLU 85 - HB2 ARG 74 far 0 67 0 - 4.3-12.1 H GLU 85 - HB3 GLU 381 far 0 85 0 - 4.9-19.1 H GLN 82 - HB2 ARG 74 far 0 85 0 - 5.0-11.9 H GLU 114 - HB3 GLU 413 far 0 28 0 - 5.1-19.1 HE21 GLN 71 - HB3 GLU 81 far 0 97 0 - 5.1-20.8 H LEU 118 - HB3 GLU 113 far 0 33 0 - 5.8-8.5 H GLN 82 - HB3 GLU 381 far 0 100 0 - 7.0-22.8 H LEU 118 - HB3 GLU 413 far 0 33 0 - 7.3-20.8 H GLU 85 - HB2 ARG 374 far 0 67 0 - 8.6-14.2 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 4 assignments used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.5-3.8 4.0=88, 2921/1.8=75, 1051/2.9=61, 2912/2.9=52...(13) H GLU 81 - HB2 ARG 74 far 0 85 0 - 4.3-11.2 H GLU 81 - HB2 ARG 374 far 0 85 0 - 8.6-13.3 H GLU 81 - HB3 GLU 381 far 0 100 0 - 8.6-22.7 Violated in 2 structures by 0.00 A. Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 GLU 81 OK 100 100 100 100 3.0-3.7 4.0=87, 2920/1.8=74, 1051/2.9=61, 2912/2.9=52...(13) H GLU 81 - HB2 GLU 381 far 0 100 0 - 9.9-23.0 Violated in 1 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 2 out of 14 assignments used, quality = 0.79: H GLN 82 + HB2 GLU 81 OK 66 100 68 98 2.1-4.5 1062/1.8=53, 1058/2.9=53, 4.6=49, 335/2921=47...(10) H GLU 114 + HB2 GLU 113 OK 38 42 98 93 2.0-3.8 4.2=63, 1280/1.8=50, 536/4.0=34, 1277/6.1=15...(9) HE21 GLN 71 - HB2 GLU 381 poor 19 97 20 - 1.6-20.0 H GLU 85 - HB2 GLU 81 far 6 85 8 - 3.6-7.4 H GLU 114 - HB3 GLU 360 far 2 68 3 - 3.7-14.6 H LEU 118 - HB3 GLU 360 far 0 77 0 - 5.3-14.4 HE21 GLN 71 - HB2 GLU 81 far 0 97 0 - 5.5-20.6 H GLU 85 - HB2 GLU 381 far 0 85 0 - 5.5-19.3 H GLU 114 - HB2 GLU 413 far 0 42 0 - 6.1-18.4 H LEU 118 - HB2 GLU 113 far 0 49 0 - 6.3-9.4 H GLN 82 - HB2 GLU 381 far 0 100 0 - 8.2-23.4 H GLU 85 - HB2 GLU 113 far 0 50 0 - 8.4-13.6 H LEU 118 - HB2 GLU 413 far 0 49 0 - 9.0-20.5 H ALA 43 - HB2 GLU 381 far 0 100 0 - 9.3-24.0 Violated in 0 structures by 0.00 A. Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HA SER 111 + QB GLN 82 far 0 90 0 - 7.0-13.6 Violated in 20 structures by 4.22 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.3-4.5 5.4=100 HA TRP 72 - HA GLN 371 far 0 58 0 - 8.5-13.5 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 1 out of 6 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 1.8-3.4 272=83, 2624/1.8=71, 275/2.5=64, 2.9/1348=36...(9) H ARG 74 - HG3 GLN 71 far 0 75 0 - 6.0-7.7 H ARG 74 - QG GLN 82 far 0 76 0 - 7.3-10.3 H GLN 71 - QG GLN 382 far 0 85 0 - 7.8-16.4 H GLN 71 - QG GLN 82 far 0 85 0 - 8.4-13.5 H ARG 74 - HG3 GLN 371 far 0 75 0 - 8.6-13.0 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 14 assignments used, quality = 0.96: 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 51 99 60 86 2.9-4.2 385=66, 356/3.6=36, 355/6.7=17, 3012/8.0=10...(6) HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.4-5.9 HE21 GLN 71 - HA GLN 382 far 0 100 0 - 6.3-20.4 H GLN 82 - HA GLN 371 far 0 49 0 - 6.6-17.6 H GLU 85 - HA LEU 89 far 0 79 0 - 6.9-9.7 H ALA 43 - HA GLN 71 far 0 58 0 - 7.0-9.0 H GLN 82 - HA GLN 71 far 0 49 0 - 7.1-16.1 H GLU 85 - HA GLN 382 far 0 99 0 - 7.1-17.5 H GLU 85 - HA GLN 371 far 0 56 0 - 7.9-14.0 H GLU 85 - HA GLN 71 far 0 56 0 - 8.0-12.9 H ALA 42 - HA GLN 71 far 0 54 0 - 9.0-11.1 H GLN 82 - HA GLN 382 far 0 92 0 - 9.3-21.4 H GLU 85 - HA LEU 389 far 0 79 0 - 9.5-15.3 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 15 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 2.1-3.5 3.5=100 H GLN 82 + QG GLN 82 OK 66 76 100 87 1.7-2.7 1056=61, 338/4.3=31, 335/7.1=14, 2982/7.4=11...(9) H GLU 85 - QG GLN 82 far 0 100 0 - 4.7-6.1 H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.9-9.5 H GLN 82 - HG3 GLN 71 far 0 75 0 - 6.4-17.1 H GLN 82 - HG3 GLN 371 far 0 75 0 - 6.7-19.2 HE21 GLN 71 - QG GLN 382 far 0 98 0 - 6.7-18.9 H ALA 42 - HG3 GLN 71 far 0 100 0 - 7.3-11.9 H GLU 85 - HG3 GLN 371 far 0 100 0 - 7.3-15.2 H GLU 85 - HG3 GLN 71 far 0 100 0 - 8.2-13.5 H GLU 85 - QG GLN 382 far 0 100 0 - 8.3-17.0 H GLN 82 - QG GLN 382 far 0 76 0 - 8.6-20.0 HE21 GLN 71 - QG GLN 82 far 0 98 0 - 8.8-16.4 H ALA 42 - HG3 GLN 371 far 0 100 0 - 9.1-22.3 H ALA 43 - HG3 GLN 371 far 0 93 0 - 9.4-20.9 Violated in 0 structures by 0.00 A. Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QG GLN 82 far 0 68 0 - 9.5-17.0 Violated in 20 structures by 9.30 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 - 7.2-9.0 H SER 79 + HA GLN 371 far 0 59 0 - 8.0-15.5 H SER 79 + HA GLN 71 far 0 59 0 - 8.4-13.2 Violated in 20 structures by 4.42 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 far 7 100 8 - 4.3-6.8 H SER 79 + HG3 GLN 71 far 0 100 0 - 9.5-15.2 Violated in 20 structures by 1.52 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.77: H PHE 92 + HA LEU 89 OK 77 82 95 100 3.1-5.4 4.0/1386=66, 406/3.6=61, 3158/5.4=41, 1169/5.8=39...(11) H PHE 92 - HA LEU 389 far 6 82 8 - 4.8-14.1 Violated in 1 structures by 0.01 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.70: QD2 LEU 73 + QE MET 83 OK 70 100 70 100 1.5-4.1 2.1/4122=91, 2.1/1635=70, 3.1/4123=58, 3067/1636=56...(26) QD2 LEU 73 - QE MET 383 far 0 100 0 - 4.6-7.7 Violated in 4 structures by 0.03 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 92 95 98 100 1.1-3.5 3067/2.3=64, 3.1/4247=57, ~2997=43, 1782=37...(36) QD2 LEU 73 + QB LEU 384 OK 63 95 68 99 2.2-6.6 ~4312=57, 3065/2999=53, 4186/3117=35, 2.1/2939=29...(29) Violated in 0 structures by 0.00 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.65 A increased from 4.38 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 84 OK 92 99 93 100 1.8-4.9 2997/2.3=76, 3.1/4247=71, 3115/3117=65, ~3067=52...(30) QD1 LEU 73 + QB LEU 384 OK 88 99 90 99 2.3-5.1 ~3067=59, 2.1/2938=35, 2993/2.5=35, 4280/3114=30...(26) ?HB3 LEU 73 - QB LEU 84 poor 13 39 35 - 3.5-6.4 QD2 LEU 62 - QB LEU 84 far 0 96 0 - 7.1-10.2 QD2 LEU 62 - QB LEU 384 far 0 96 0 - 7.4-10.1 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 7.9-13.1 HB3 ARG 44 - QB LEU 384 far 0 81 0 - 7.9-13.0 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 7 assignments used, quality = 0.95: QD1 LEU 73 + HA LEU 84 OK 92 99 93 100 1.6-4.3 3115/3123=83, 2997/4.0=57, 1923=53, 1103/3017=38...(27) QD1 LEU 73 + HA LEU 384 OK 38 99 40 96 3.5-5.6 4280/3124=40, 4278/3128=35, 2939/2.5=32, 2993/3.6=26...(20) ?HB3 LEU 73 - HA LEU 84 lone 3 39 63 11 2.6-4.7 1777/2941=6, 2955/6.3=2, 2969/6.1=2, 3125/3128=1 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 8.4-11.9 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 8.6-12.4 QD2 LEU 62 - HA LEU 384 far 0 96 0 - 9.0-11.9 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 1.3-2.9 3067/4.0=70, 2.1/2940=64, 1784/5.3=60, 3133/3123=57...(31) QD2 LEU 73 + HA LEU 384 OK 69 99 70 99 2.6-6.5 4186/3123=79, 2938/2.5=37, ~2939=30, 2.1/2940=27...(20) 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 5 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG3 GLU 81 - HG2 MET 83 far 2 100 3 - 3.2-9.2 HG3 GLU 81 - HG2 MET 383 far 0 100 0 - 5.1-19.7 HB2 MET 83 - HG2 MET 383 far 0 100 0 - 7.2-15.2 HG3 GLU 67 - HG2 MET 383 far 0 57 0 - 8.7-18.1 Violated in 0 structures by 0.00 A. Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 1 out of 9 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLN 71 - HG2 MET 383 far 0 98 0 - 5.6-14.9 QB GLU 85 - HG2 MET 83 far 0 65 0 - 6.6-8.2 QB GLU 67 - HG2 MET 383 far 0 63 0 - 7.1-15.7 QB GLU 67 - HG2 MET 83 far 0 63 0 - 8.0-15.3 HG3 MET 83 - HG2 MET 383 far 0 100 0 - 8.2-17.3 QB GLU 85 - HG2 MET 383 far 0 65 0 - 8.3-16.7 QG GLU 90 - HG2 MET 83 far 0 97 0 - 8.6-13.4 QB GLN 71 - HG2 MET 83 far 0 98 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 1 out of 5 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HB3 MET 83 - HG2 MET 383 far 0 100 0 - 6.2-15.5 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.98 A increased from 4.19 A): 1 out of 6 assignments used, quality = 0.82: HB3 ARG 78 + HG2 MET 83 OK 82 85 98 100 3.7-5.2 1645/3.3=78, 2953/1.8=71, 2823=69, 1.8/2780=66...(7) ?HB3 LEU 73 - HG2 MET 83 far 10 56 18 - 4.0-6.8 HG3 ARG 70 - HG2 MET 83 far 2 85 3 - 4.9-11.5 HG3 ARG 70 - HG2 MET 383 far 0 85 0 - 6.3-11.1 HB3 ARG 78 - HG2 MET 383 far 0 85 0 - 8.4-17.2 Violated in 2 structures by 0.05 A. Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 1 out of 16 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-3.4 3.3=100 QD LYS 80 - HG2 MET 383 far 11 63 18 - 1.9-16.0 HB3 ARG 74 - HG2 MET 83 far 2 63 3 - 3.3-9.4 HG2 ARG 78 - HG2 MET 83 far 0 100 0 - 4.6-7.5 QB LEU 84 - HG2 MET 383 far 0 93 0 - 5.1-12.2 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.1-7.3 QD LYS 80 - HG2 MET 83 far 0 63 0 - 5.2-8.7 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 5.3-9.2 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 5.4-10.4 QE MET 83 - HG2 MET 383 far 0 100 0 - 5.9-12.3 HG2 ARG 70 - HG2 MET 383 far 0 71 0 - 7.0-10.7 HB3 GLU 41 - HG2 MET 83 far 0 68 0 - 8.5-13.2 HB3 ARG 74 - HG2 MET 383 far 0 63 0 - 8.6-11.8 HB2 LEU 86 - HG2 MET 383 far 0 100 0 - 9.8-18.2 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.50 A increased from 4.88 A): 2 out of 7 assignments used, quality = 0.90: QD1 LEU 84 + HG2 MET 83 OK 87 100 88 100 2.9-5.1 1636/3.3=100, 3002=100, 3004/2.9=96, 1074/1068=83...(11) ?HB3 LEU 73 + HG2 MET 83 OK 21 95 35 62 4.0-6.8 2954/1.8=23, 1932/2949=22, 2968/2.9=20, 2962/2.9=14 QD1 LEU 87 - HG2 MET 83 far 12 100 13 - 5.5-8.1 QD1 LEU 84 - HG2 MET 383 lone 3 100 28 10 3.1-11.1 2954/1.8=4, 816/7.0=3, 322/6.7=2, 2962/3.0=1 QD1 LEU 87 - HG2 MET 383 far 0 100 0 - 6.7-10.9 QD2 LEU 89 - HG2 MET 83 far 0 100 0 - 9.7-13.4 Violated in 4 structures by 0.03 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.50 A increased from 5.23 A): 1 out of 2 assignments used, quality = 0.75: QD2 LEU 73 + HG2 MET 83 OK 75 100 75 100 3.1-5.9 2937/3.3=91, 2973/3.8=82, 2956/1.8=80, 2970/2.9=79...(28) QD2 LEU 73 - HG2 MET 383 far 12 100 13 - 4.3-10.6 Violated in 4 structures by 0.06 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 6.5-10.5 HB2 CYS 69 - HG3 MET 83 far 0 100 0 - 7.4-10.6 HG2 MET 83 - HG3 MET 383 far 0 100 0 - 8.2-17.3 HB2 CYS 69 - HG3 MET 383 far 0 100 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 13 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-3.4 3.3=100 HB3 ARG 74 - HG3 MET 83 far 6 81 8 - 2.0-10.0 HG LEU 86 - HG3 MET 83 far 5 60 8 - 3.6-6.5 QB LEU 84 - HG3 MET 83 far 4 81 5 - 3.9-7.0 QB LEU 84 - HG3 MET 383 far 0 81 0 - 4.7-11.9 HB2 LEU 86 - HG3 MET 83 far 0 96 0 - 5.0-7.6 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 5.2-7.6 QE MET 83 - HG3 MET 383 far 0 100 0 - 5.5-12.9 HB3 GLU 41 - HG3 MET 83 far 0 85 0 - 7.6-12.3 HB3 ARG 74 - HG3 MET 383 far 0 81 0 - 7.8-12.4 HG LEU 86 - HG3 MET 383 far 0 60 0 - 8.1-18.0 HB2 LEU 86 - HG3 MET 383 far 0 96 0 - 9.2-18.3 HG2 ARG 78 - HG3 MET 383 far 0 99 0 - 9.9-17.6 Violated in 0 structures by 0.00 A. Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 1 out of 6 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 ?HB3 LEU 73 - HG3 MET 83 poor 11 40 28 - 2.3-6.1 HB3 MET 83 - HG3 MET 383 far 0 100 0 - 6.4-16.0 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.8-11.2 HB3 LEU 87 - HG3 MET 383 far 0 63 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 5.37 A increased from 4.52 A): 1 out of 6 assignments used, quality = 0.85: HB3 ARG 78 + HG3 MET 83 OK 85 85 100 100 4.5-5.2 2946/1.8=89, 1645/3.3=81, ~2780=62, ~277=32...(7) HG3 ARG 70 - HG3 MET 83 far 11 85 13 - 4.0-11.2 HG3 ARG 70 - HG3 MET 383 far 0 85 0 - 6.5-9.4 HB3 ARG 78 - HG3 MET 383 far 0 85 0 - 7.9-17.3 Violated in 5 structures by 0.03 A. Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 5.50 A increased from 4.77 A): 3 out of 7 assignments used, quality = 0.96: QD1 LEU 84 + HG3 MET 83 OK 87 100 88 100 1.9-5.2 3002/1.8=100, 1636/3.3=100, 3004/2.9=96, 1080/4.9=75...(14) QD1 LEU 87 + HG3 MET 83 OK 47 100 48 99 4.3-7.3 3097/4.9=60, 3123/6.3=54, 3115/2955=51, 3133/2956=39...(9) ?HB3 LEU 73 + HG3 MET 83 OK 44 95 65 71 2.3-6.1 1932/2956=21, 2968/2.9=20, 1918/2955=19, 2948/1.8=18...(7) QD1 LEU 84 - HG3 MET 383 poor 8 100 28 29 2.3-10.8 2997/2955=11, 3067/2956=7, 1933/1898=6, 816/7.0=3...(7) QD1 LEU 87 - HG3 MET 383 far 2 100 3 - 5.8-10.9 QD2 LEU 89 - HG3 MET 83 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.50 A increased from 5.32 A): 2 out of 5 assignments used, quality = 0.80: QD1 LEU 73 + HG3 MET 83 OK 75 100 75 100 3.1-6.3 1635/3.3=92, 2.1/2956=77, 3.1/1898=74, ~4122=73...(27) QD1 LEU 73 + HG3 MET 383 OK 21 100 30 69 3.7-9.1 2939/6.7=20, 2969/3.0=15, 1081/5.0=13, 1895/1898=12...(10) ?HB3 LEU 73 - HG3 MET 83 poor 6 39 65 22 2.3-6.1 1777/2956=11, 242/1903=6, 2969/2.9=4, 2940/6.3=1 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 9.3-13.0 Violated in 5 structures by 0.08 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 5.00 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + HG3 MET 83 OK 90 100 90 100 1.8-5.7 2937/3.3=83, 2973/2971=76, 2949/1.8=69, 2970/2.9=68...(28) QD2 LEU 73 - HG3 MET 383 poor 12 100 23 54 3.8-10.8 2.1/2955=13, 2938/6.7=12, 2941/7.0=12, 1082/5.0=10...(9) Violated in 2 structures by 0.08 A. Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 1 out of 5 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 81 - HB3 MET 83 far 10 100 10 - 3.4-8.5 HB2 MET 83 - HB3 MET 383 far 0 100 0 - 7.0-13.9 HG3 GLU 81 - HB3 MET 383 far 0 100 0 - 7.1-18.6 HG3 GLU 67 - HB3 MET 383 far 0 57 0 - 7.6-16.8 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 10 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLN 71 - HB3 MET 383 far 0 98 0 - 5.1-13.4 QB GLU 67 - HB3 MET 383 far 0 63 0 - 5.6-14.1 QB GLU 85 - HB3 MET 83 far 0 65 0 - 5.6-7.8 HG3 MET 83 - HB3 MET 383 far 0 100 0 - 6.4-16.0 QB GLU 85 - HB3 MET 383 far 0 65 0 - 7.7-15.4 QG GLU 90 - HB3 MET 83 far 0 97 0 - 8.0-13.2 QB GLU 67 - HB3 MET 83 far 0 63 0 - 8.1-14.1 QB GLN 71 - HB3 MET 83 far 0 98 0 - 8.6-11.8 QG GLU 90 - HB3 MET 383 far 0 97 0 - 9.0-18.3 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 5 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 HG2 MET 83 - HB3 MET 383 far 0 100 0 - 6.2-15.5 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 6.6-10.8 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 7.4-12.0 HB2 CYS 69 - HB3 MET 383 far 0 100 0 - 9.1-11.6 Violated in 0 structures by 0.00 A. Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.50 A increased from 5.31 A): 1 out of 5 assignments used, quality = 0.57: ?HB3 LEU 73 + HB3 MET 83 OK 57 100 58 100 2.1-6.6 1898/2.9=93, 1894/2964=73, 1895/2963=68, 1897/4.2=32...(6) QD2 LEU 87 - HB3 MET 83 far 14 93 15 - 5.1-7.6 QD2 LEU 87 - HB3 MET 383 far 0 93 0 - 5.9-8.2 QD2 LEU 68 - HB3 MET 383 far 0 87 0 - 8.4-16.7 Violated in 8 structures by 0.23 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 MET 83 far 10 100 10 - 4.0-6.8 QD2 LEU 87 + HG2 MET 83 far 0 93 0 - 6.6-9.5 QD2 LEU 87 + HG2 MET 383 far 0 93 0 - 6.9-9.8 QD2 LEU 68 + HG2 MET 383 far 0 87 0 - 9.1-17.3 Violated in 16 structures by 0.81 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.60 A increased from 4.33 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB3 MET 83 OK 100 100 100 100 1.3-3.8 3004/1.8=96, 3002/2.9=78, 1636/4.2=77, 1080/4.3=66...(13) QD1 LEU 87 - HB3 MET 83 far 17 100 18 - 4.0-7.0 ?HB3 LEU 73 - HB3 MET 83 poor 17 95 28 66 2.1-6.6 1918/2963=21, 1932/2964=20, 2968/1.8=19, 2954/2.9=18...(6) QD1 LEU 84 - HB3 MET 383 lone 2 100 25 8 1.6-10.0 816/6.1=2, 2954/3.0=2, 322/5.8=2, 2948/3.0=1 QD1 LEU 87 - HB3 MET 383 far 0 100 0 - 6.3-9.3 Violated in 1 structures by 0.00 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 = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 2.2-5.3 2.1/2964=83, 1635/4.2=76, ~2970=64, 3.1/2960=64...(23) ?HB3 LEU 73 - HB3 MET 83 poor 18 39 48 - 2.1-6.6 QD1 LEU 73 - HB3 MET 383 far 17 99 18 - 3.8-7.4 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 10.0-14.1 Violated in 2 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.99 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.7-5.1 1784/3.0=84, 2970/1.8=78, 2.1/2963=71, 2937/4.2=69...(20) QD2 LEU 73 - HB3 MET 383 far 5 99 5 - 4.0-9.0 Violated in 1 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 poor 13 40 33 - 2.5-5.1 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 6.6-9.7 HB3 MET 83 - HB2 MET 383 far 0 100 0 - 7.0-13.9 HB3 LEU 87 - HB2 MET 383 far 0 63 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 1 out of 10 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.2-3.0 2.9=100 QB GLN 71 - HB2 MET 383 far 0 98 0 - 4.1-14.8 QB GLU 67 - HB2 MET 383 far 0 63 0 - 5.7-15.6 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.1-7.6 HG3 MET 83 - HB2 MET 383 far 0 100 0 - 6.5-15.7 QB GLU 67 - HB2 MET 83 far 0 63 0 - 7.3-13.9 QG GLU 90 - HB2 MET 83 far 0 97 0 - 7.6-13.2 QB GLU 85 - HB2 MET 383 far 0 65 0 - 8.1-15.2 QG GLU 90 - HB2 MET 383 far 0 97 0 - 8.4-17.7 QB GLN 71 - HB2 MET 83 far 0 98 0 - 8.4-11.5 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 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.2-4.2 3004=85, 1636/2977=84, 3002/2.9=76, 1080/1078=69...(12) QD1 LEU 87 + HB2 MET 83 OK 41 100 45 91 3.4-6.9 3097/4.3=47, 3123/6.1=36, 3115/2969=35, 3133/2970=31...(7) ?HB3 LEU 73 + HB2 MET 83 OK 35 95 63 59 2.5-5.1 1932/2970=19, 2954/2.9=17, 1918/2969=14, 2962/1.8=14...(6) QD1 LEU 84 - HB2 MET 383 far 7 100 8 - 2.6-9.1 QD1 LEU 87 - HB2 MET 383 far 0 100 0 - 5.7-9.1 Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.50 A increased from 5.07 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 73 + HB2 MET 83 OK 89 99 90 100 1.8-5.5 2.1/2970=88, 1635/2977=87, 2963/1.8=87, ~2964=69...(24) QD1 LEU 73 + HB2 MET 383 OK 26 99 38 69 4.3-7.1 2939/5.8=25, 2997/3004=19, 1081/1078=15, 2940/6.1=14...(7) ?HB3 LEU 73 - HB2 MET 83 lone 5 39 73 19 2.5-5.1 1777/2970=13, 2955/2.9=5, 2940/6.1=2 Violated in 0 structures by 0.00 A. Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.75: QD2 LEU 73 + HB2 MET 83 OK 75 100 75 100 1.3-4.3 2973/3.0=84, 2964/1.8=79, 2937/2977=78, 2956/2.9=60...(22) QD2 LEU 73 - HB2 MET 383 far 12 100 13 - 4.8-8.8 Violated in 0 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 9 assignments used, quality = 0.97: HG3 MET 83 + HA MET 83 OK 97 100 98 99 2.0-3.0 3.8=83, 3.3/1640=38, 2981/3.0=38, ~1068=35...(11) QB GLU 85 - HA MET 83 far 0 65 0 - 4.3-6.0 QB GLU 67 - HA MET 383 far 0 63 0 - 5.5-16.0 QB GLU 85 - HA MET 383 far 0 65 0 - 5.8-15.8 QG GLU 90 - HA MET 83 far 0 97 0 - 5.9-11.5 QB GLN 71 - HA MET 383 far 0 98 0 - 6.7-15.7 QG GLU 90 - HA MET 383 far 0 97 0 - 7.6-18.9 QB GLU 67 - HA MET 83 far 0 63 0 - 8.7-13.9 HG3 MET 83 - HA MET 383 far 0 100 0 - 8.8-17.3 Violated in 0 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 + HA MET 83 poor 12 39 30 - 3.8-6.2 QD1 LEU 73 + HA MET 83 far 2 99 3 - 3.5-6.3 QD1 LEU 73 + HA MET 383 far 2 99 3 - 4.7-8.8 HB3 ARG 44 + HA MET 83 far 0 81 0 - 9.2-12.2 Violated in 11 structures by 0.14 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.60: QD2 LEU 73 + HA MET 83 OK 60 100 60 100 2.9-5.1 1784=93, 2937/1640=44, 2970/3.0=42, 2964/3.0=42...(19) QD2 LEU 73 - HA MET 383 far 2 100 3 - 4.1-10.2 Violated in 5 structures by 0.12 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HA MET 83 far 9 93 10 - 3.8-6.2 Violated in 20 structures by 1.33 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 9 assignments used, quality = 0.68: QD2 LEU 86 + HA MET 83 OK 68 98 78 89 1.5-3.6 2.1/3062=73, 1098/382=52, 1090/6.9=16 ?HB3 LEU 73 - HA MET 83 far 15 100 15 - 3.8-6.2 QG2 VAL 77 - HA MET 83 far 0 95 0 - 6.2-9.8 QD2 LEU 86 - HA MET 383 far 0 98 0 - 6.6-13.3 QG1 VAL 77 - HA MET 83 far 0 100 0 - 7.3-9.5 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.1-10.5 QG1 VAL 77 - HA MET 383 far 0 100 0 - 9.3-12.0 QG2 VAL 77 - HA MET 383 far 0 95 0 - 9.8-13.9 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 11 assignments used, quality = 0.00: HG LEU 86 + HA MET 83 poor 14 60 23 - 1.8-5.4 HB2 LEU 86 + HA MET 83 far 2 96 3 - 3.7-5.9 QB LEU 84 + HA MET 383 far 2 81 3 - 3.0-10.8 QE MET 83 + HA MET 83 far 0 100 0 - 3.9-4.5 HB3 ARG 74 + HA MET 83 far 0 81 0 - 4.5-10.6 QB LEU 84 + HA MET 83 far 0 81 0 - 5.3-5.7 HG LEU 86 + HA MET 383 far 0 60 0 - 6.3-17.4 HG2 ARG 78 + HA MET 83 far 0 99 0 - 6.8-9.4 QE MET 83 + HA MET 383 far 0 100 0 - 6.8-12.5 HB2 LEU 86 + HA MET 383 far 0 96 0 - 7.2-17.3 HB3 GLU 41 + HA MET 83 far 0 85 0 - 7.9-11.8 Violated in 7 structures by 0.04 A. Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 1 out of 12 assignments used, quality = 0.98: QE MET 83 + HB2 MET 83 OK 98 100 100 98 1.7-3.0 4124=75, 1636/3004=53, 1640/3.0=43, 1648/3.8=33...(9) HB3 ARG 74 - HB2 MET 83 far 10 81 13 - 2.7-8.2 HG LEU 86 - HB2 MET 83 far 2 60 3 - 3.8-7.1 QB LEU 84 - HB2 MET 383 far 0 81 0 - 4.3-10.6 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.6-5.6 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.0-8.3 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 5.8-8.4 HG LEU 86 - HB2 MET 383 far 0 60 0 - 6.2-15.9 QE MET 83 - HB2 MET 383 far 0 100 0 - 7.4-10.9 HB2 LEU 86 - HB2 MET 383 far 0 96 0 - 7.8-16.0 HB3 ARG 74 - HB2 MET 383 far 0 81 0 - 8.0-12.3 HB3 GLU 41 - HB2 MET 83 far 0 85 0 - 9.1-13.4 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 LEU 84 - HA MET 383 far 0 100 0 - 5.1-14.5 H ARG 78 - HA MET 83 far 0 85 0 - 7.7-8.9 H ARG 78 - HA MET 383 far 0 85 0 - 9.1-16.2 Violated in 0 structures by 0.00 A. Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.6-2.9 3.0=100 H MET 83 - HA MET 383 far 0 87 0 - 6.9-16.6 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.20 A increased from 4.63 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 3.3-5.1 4.9=100 H ARG 78 - HG3 MET 83 far 8 85 10 - 4.6-7.5 H LEU 84 - HG3 MET 383 far 0 100 0 - 5.8-14.9 H ARG 78 - HG3 MET 383 far 0 85 0 - 6.9-15.5 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 2.7-4.7 1068/1.8=96, 3.0/2971=83, 5.0=78, 1648/3.3=59...(13) H MET 83 - HG3 MET 383 far 0 97 0 - 6.5-17.6 Violated in 1 structures by 0.00 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 1 out of 5 assignments used, quality = 0.57: H GLN 82 + HG2 MET 83 OK 57 92 65 95 3.1-5.8 338/1068=83, 1061/2.9=39, 1056/7.4=34, 8.1=30 H GLU 85 - HG2 MET 83 far 7 99 8 - 5.6-7.2 H GLN 82 - HG2 MET 383 far 0 92 0 - 6.2-18.9 H GLU 85 - HG2 MET 383 far 0 99 0 - 7.5-16.2 HE21 GLN 71 - HG2 MET 383 far 0 100 0 - 8.4-17.3 Violated in 9 structures by 0.11 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.33 A increased from 4.74 A): 1 out of 4 assignments used, quality = 0.97: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.9-5.2 4.9=100 H ARG 78 - HG2 MET 83 far 17 97 18 - 4.8-7.6 H LEU 84 - HG2 MET 383 far 0 97 0 - 5.8-14.9 H ARG 78 - HG2 MET 383 far 0 97 0 - 7.0-15.6 Violated in 5 structures by 0.02 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.62 A increased from 4.11 A): 1 out of 2 assignments used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 1.7-4.1 1068=100, 2981/1.8=76, 1074/3002=60, ~2971=56...(12) H MET 83 - HG2 MET 383 far 0 100 0 - 6.3-16.9 Violated in 0 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.95: H LEU 84 + HB3 MET 83 OK 95 97 98 100 1.8-3.8 4.3=96, 1078/1.8=88, 353/3.8=61, 1080/2962=42...(13) H ARG 78 - HB3 MET 83 far 0 97 0 - 5.4-6.4 H LEU 84 - HB3 MET 383 far 0 97 0 - 6.0-13.8 H ARG 78 - HB3 MET 383 far 0 97 0 - 8.2-14.3 Violated in 0 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 2 assignments used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.6 3.8=100 H MET 83 - HB3 MET 383 far 0 97 0 - 7.7-15.8 Violated in 0 structures by 0.00 A. Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.3-3.7 4.3=98, 2985/1.8=75, 348/3.8=64, 1080/3004=57...(14) H ARG 78 - HB2 MET 83 far 0 85 0 - 5.5-6.8 H LEU 84 - HB2 MET 383 far 0 100 0 - 7.1-13.3 H ARG 78 - HB2 MET 383 far 0 85 0 - 9.3-13.9 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 2.2-3.6 3.8=100 H MET 83 - HB2 MET 383 far 0 100 0 - 8.8-15.1 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 5.40 A increased from 4.54 A): 2 out of 6 assignments used, quality = 0.94: HA LYS 80 + HB3 MET 83 OK 80 100 83 97 1.7-6.6 2903/3.8=60, 2861/2962=55, 2904/4.3=49, 2991/1.8=39...(6) HA LEU 84 + HB3 MET 83 OK 71 71 100 100 3.9-5.4 3.0/2985=88, ~1078=73, 6.1=70, ~2987=66...(9) HA LYS 80 - HB3 MET 383 far 2 100 3 - 5.4-14.5 HA LEU 84 - HB3 MET 383 far 0 71 0 - 6.0-11.4 HA ARG 66 - HB3 MET 383 far 0 96 0 - 9.3-12.5 HA ARG 66 - HB3 MET 83 far 0 96 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 5.50 A increased from 4.54 A): 2 out of 6 assignments used, quality = 0.91: HA LEU 84 + HB2 MET 83 OK 71 71 100 100 3.7-5.2 3.0/1078=91, 6.1=74, 4.0/3004=72, ~2985=68...(9) HA LYS 80 + HB2 MET 83 OK 69 100 70 98 1.7-6.3 2861/3004=68, 2903/3.8=62, 2904/1078=53, 2990/1.8=45...(6) HA LYS 80 - HB2 MET 383 far 2 100 3 - 5.5-14.2 HA LEU 84 - HB2 MET 383 far 0 71 0 - 6.4-11.2 HA ARG 66 - HB2 MET 83 far 0 96 0 - 9.0-11.7 HA ARG 66 - HB2 MET 383 far 0 96 0 - 9.1-14.2 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 10 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 84 - HG LEU 384 poor 20 100 20 - 1.7-9.0 QD1 LEU 87 - HG LEU 384 far 12 100 13 - 2.2-7.3 QD1 LEU 87 - HG LEU 84 far 10 100 10 - 2.4-5.0 ?HB3 LEU 73 - HG LEU 84 far 2 95 3 - 2.7-7.8 QD1 LEU 65 - HG LEU 384 far 0 97 0 - 7.8-11.8 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 8.5-11.9 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 8.8-12.0 QD2 LEU 89 - HG LEU 384 far 0 99 0 - 9.9-14.6 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 8 assignments used, quality = 0.59: QD1 LEU 73 + HG LEU 84 OK 42 100 43 99 1.5-6.1 2997/2.1=71, ~3067=39, 1923/3.7=29, ~4247=27...(20) QD1 LEU 73 + HG LEU 384 OK 30 100 35 85 2.2-6.5 ~3067=44, 2939/321=24, 2997/2.1=22, ~2938=15...(14) ?HB3 LEU 73 - HG LEU 84 far 7 39 18 - 2.7-7.8 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 8.6-15.8 HB3 ARG 44 - HG LEU 384 far 0 89 0 - 9.0-16.8 QD2 LEU 62 - HG LEU 84 far 0 99 0 - 9.1-12.9 QD2 LEU 62 - HG LEU 384 far 0 99 0 - 10.0-13.1 Violated in 10 structures by 0.37 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 1.9-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 21 93 23 98 1.9-4.1 1636=91, 3.3/3002=22, 1635/2997=19, 4.2/3004=18...(13) HG2 ARG 70 - QD1 LEU 84 far 11 92 13 - 1.7-5.0 HG2 ARG 70 - QD1 LEU 384 poor 9 92 23 45 2.4-6.0 2574=18, 1.8/2572=12, 2.5/2573=9, 3.0/4315=7...(6) QB LEU 84 - QD1 LEU 384 lone 4 100 25 14 1.7-7.1 322=3, 2938/1932=3, 319/3.8=3, 2939/1918=2...(7) ?HB3 LEU 73 - QD1 LEU 84 far 1 28 5 - 2.1-4.7 QE MET 83 - QD1 LEU 384 far 0 93 0 - 3.6-7.6 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 4.2-6.3 QD LYS 80 - QD1 LEU 384 far 0 87 0 - 4.7-12.0 HB2 LEU 86 - QD1 LEU 384 far 0 100 0 - 5.5-10.5 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 6.7-8.2 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 6.7-8.6 HG2 ARG 78 - QD1 LEU 384 far 0 98 0 - 6.9-12.0 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.0-11.6 HG LEU 89 - QD1 LEU 384 far 0 63 0 - 10.0-13.9 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 12 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 13 73 18 - 1.2-7.2 HG LEU 84 - QD1 LEU 384 far 12 100 13 - 1.7-9.0 HG LEU 87 - QD1 LEU 384 far 0 95 0 - 3.2-7.0 HG LEU 86 - QD1 LEU 384 far 0 90 0 - 3.6-11.7 HG LEU 87 - QD1 LEU 84 far 0 95 0 - 3.8-6.0 HB3 ARG 74 - QD1 LEU 384 far 0 73 0 - 4.3-7.4 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 4.9-7.4 HG2 GLN 91 - QD1 LEU 384 far 0 90 0 - 8.5-13.3 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 8.8-12.0 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 9.1-12.7 HB3 GLU 41 - QD1 LEU 84 far 0 68 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 0 out of 2 assignments used, quality = 0.00: HA ARG 70 + QD1 LEU 84 far 17 98 18 - 1.8-5.0 HA ARG 70 + QD1 LEU 384 far 10 98 10 - 3.2-5.6 Violated in 19 structures by 0.64 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 8 assignments used, quality = 0.50: QD1 LEU 73 + QD1 LEU 84 OK 50 100 55 91 1.2-4.3 2.1/3067=34, 1635/1636=33, 2993/2.1=19, 1918=18...(19) QD1 LEU 73 - QD1 LEU 384 poor 16 100 33 48 1.5-4.6 2993/2.1=14, 2939/2.3=10, 1918=9, 2.1/3067=7...(10) ?HB3 LEU 73 - QD1 LEU 84 far 2 39 5 - 2.1-4.7 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 7.2-11.8 QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 8.6-11.6 HB3 ARG 44 - QD1 LEU 384 far 0 89 0 - 8.9-12.5 QD2 LEU 62 - QD1 LEU 384 far 0 99 0 - 9.0-11.5 Violated in 9 structures by 0.21 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 1 out of 10 assignments used, quality = 0.22: QD2 LEU 86 + QB LEU 384 OK 22 100 28 79 1.5-8.2 3.1/2999=62, 3049/4272=17, 2.1/3055=10, 3077/3009=7...(8) ?HB3 LEU 73 - QB LEU 84 far 17 100 18 - 3.5-6.4 QD2 LEU 86 - QB LEU 84 far 15 100 15 - 3.9-5.0 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 4.7-10.6 QG1 VAL 88 - QB LEU 84 far 0 95 0 - 4.9-7.4 QG1 VAL 88 - QB LEU 384 far 0 95 0 - 6.0-8.1 QG1 VAL 77 - QB LEU 84 far 0 98 0 - 6.0-9.2 QG2 VAL 77 - QB LEU 384 far 0 99 0 - 6.3-11.5 QG1 VAL 77 - QB LEU 384 far 0 98 0 - 7.2-9.5 Violated in 20 structures by 3.12 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 poor 18 96 28 67 2.2-9.0 3.1/2998=43, 3063=13, 3065/2938=11, 3.1/3055=6...(9) ?HB3 LEU 73 - QB LEU 84 far 2 83 3 - 3.5-6.4 HB3 LEU 86 - QB LEU 84 far 0 96 0 - 4.2-7.5 HB3 LEU 89 - QB LEU 84 far 0 89 0 - 5.9-8.4 HB3 LEU 65 - QB LEU 84 far 0 100 0 - 6.5-10.9 HB3 LEU 65 - QB LEU 384 far 0 100 0 - 6.6-11.1 HB3 LEU 89 - QB LEU 384 far 0 89 0 - 6.8-11.1 Violated in 20 structures by 1.27 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 0 out of 7 assignments used, quality = 0.00: HB2 MET 83 + QB LEU 384 far 2 76 3 - 4.3-10.6 HB2 MET 83 + QB LEU 84 far 0 76 0 - 4.6-5.6 HG3 GLU 81 + QB LEU 84 far 0 76 0 - 5.9-7.7 HB VAL 77 + QB LEU 84 far 0 99 0 - 7.0-12.6 HG3 GLU 81 + QB LEU 384 far 0 76 0 - 7.8-15.3 HB VAL 77 + QB LEU 384 far 0 99 0 - 8.0-12.8 HG3 GLU 113 + QB LEU 84 far 0 65 0 - 8.6-13.7 Violated in 20 structures by 0.67 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 5.20 A increased from 4.16 A): 3 out of 6 assignments used, quality = 0.89: HB2 LEU 87 + QB LEU 84 OK 73 81 90 100 2.8-5.8 3.1/3117=69, ~3123=57, 4.2/3015=52, 4.0/3011=49...(18) HB2 LEU 87 + QB LEU 384 OK 49 81 65 94 4.0-6.6 6.9/2999=41, 7.1/2998=36, 3.1/3114=31, 3.1/4272=26...(15) HG2 GLU 67 + QB LEU 384 OK 22 68 45 71 4.0-12.0 4.1/3008=70 HB VAL 88 - QB LEU 84 far 2 71 3 - 4.8-9.1 HG2 GLU 67 - QB LEU 84 far 2 68 3 - 5.3-12.2 HB VAL 88 - QB LEU 384 far 0 71 0 - 6.6-9.6 Violated in 3 structures by 0.02 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 1 out of 6 assignments used, quality = 0.30: HG2 MET 83 + QD1 LEU 84 OK 30 100 30 99 2.9-5.1 3.3/1636=74, 2.9/3004=63, 1068/1074=46, 2.9/2962=38...(10) HG2 MET 83 - QD1 LEU 384 far 7 100 8 - 3.1-11.1 HB2 CYS 69 - QD1 LEU 84 far 2 97 3 - 3.9-7.6 HB2 CYS 69 - QD1 LEU 384 far 0 97 0 - 4.8-8.2 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 6.8-9.5 HD3 ARG 44 - QD1 LEU 384 far 0 87 0 - 7.4-11.0 Violated in 20 structures by 1.50 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 67 + QD1 LEU 384 far 0 89 0 - 6.0-12.0 HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 6.2-9.7 HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 6.3-12.3 HG2 GLU 76 + QD1 LEU 384 far 0 57 0 - 6.7-11.3 Violated in 20 structures by 2.88 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.61 A increased from 3.40 A): 1 out of 6 assignments used, quality = 0.73: HB2 MET 83 + QD1 LEU 84 OK 73 85 88 99 2.2-4.2 2.9/3002=52, 2977/1636=51, 1078/1080=50, 1.8/2962=39...(13) HB2 MET 83 - QD1 LEU 384 far 2 85 3 - 2.6-9.1 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 4.4-9.4 HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 4.7-6.8 HB VAL 77 - QD1 LEU 384 far 0 97 0 - 5.1-10.5 HG3 GLU 81 - QD1 LEU 384 far 0 85 0 - 6.3-13.7 Violated in 5 structures by 0.11 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.25: HB2 CYS 69 + QB LEU 384 OK 25 73 45 75 4.0-8.4 4.7/4249=50, 8.9/3008=20, 8.0/285=15, 2563/4272=10...(7) HG2 MET 83 - QB LEU 84 far 15 87 18 - 5.1-7.3 HB2 CYS 69 - QB LEU 84 far 13 73 18 - 4.7-6.7 HG2 MET 83 - QB LEU 384 far 2 87 3 - 5.1-12.2 Violated in 11 structures by 0.60 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 2 out of 6 assignments used, quality = 0.44: HD2 PRO 75 + QD1 LEU 84 OK 29 100 30 95 2.2-5.2 1.8/2680=62, 3.6/3007=42, 2683=36, 2.9/2697=29...(11) HA GLN 71 + QD1 LEU 384 OK 22 68 45 71 2.5-8.9 2.9/4322=50, ~285=14, 4.9/2573=10, 6.8/2574=8...(9) HD2 PRO 75 - QD1 LEU 384 far 0 100 0 - 3.9-6.9 HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 4.0-6.5 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 4.0-8.6 HB3 SER 79 - QD1 LEU 384 far 0 99 0 - 5.4-12.5 Violated in 12 structures by 0.33 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 1 out of 2 assignments used, quality = 0.63: HA PRO 75 + QD1 LEU 84 OK 63 99 65 98 2.9-5.0 1643/1636=53, 3.6/2680=51, 2.2/2697=40, 2695=36...(11) HA PRO 75 - QD1 LEU 384 far 0 99 0 - 5.1-9.3 Violated in 10 structures by 0.13 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 1 out of 6 assignments used, quality = 0.23: HA GLU 67 + QB LEU 384 OK 23 93 45 56 0.7-9.1 196/4249=26, 220/285=19, 1785/1782=15, 4.1/3001=6...(6) HA GLU 67 - QB LEU 84 far 2 93 3 - 2.7-9.0 HA LEU 86 - QB LEU 384 far 0 99 0 - 4.5-9.9 HA LEU 86 - QB LEU 84 far 0 99 0 - 5.6-7.2 HA GLU 76 - QB LEU 384 far 0 100 0 - 9.0-13.4 HA GLU 76 - QB LEU 84 far 0 100 0 - 9.1-11.1 Violated in 11 structures by 2.21 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.84 A increased from 3.87 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + QB LEU 84 OK 99 99 100 100 3.4-5.1 383/2.5=79, 358/3012=77, 361/3.1=68, 3023/2.3=54...(17) H LEU 86 + QB LEU 384 OK 27 99 28 98 3.2-9.2 3.9/2999=77, 3077/2998=75, 1097/3114=21, 1101/2938=19...(11) HZ PHE 47 - QB LEU 84 far 0 90 0 - 7.2-9.4 HZ PHE 47 - QB LEU 384 far 0 90 0 - 7.5-9.6 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 8.0-10.9 HD1 TRP 72 - QB LEU 384 far 0 85 0 - 8.9-11.2 Violated in 2 structures by 0.02 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.88 A increased from 4.34 A): 2 out of 2 assignments used, quality = 0.96: H LEU 87 + QB LEU 84 OK 94 97 98 100 2.9-4.9 3017/2.5=79, 1104/3117=60, 357/3012=50, 364/3015=49...(16) H LEU 87 + QB LEU 384 OK 26 97 28 98 2.2-7.1 4.6/2999=67, 1105/2998=66, 1103/2939=23, 1104/4272=22...(13) Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 7 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 1.7-3.4 1087=86, 354/3.1=63, 3021/321=52, 3024/2.3=40...(13) HE21 GLN 71 - QB LEU 384 far 12 97 13 - 3.0-12.9 H GLU 85 - QB LEU 384 far 0 100 0 - 4.2-9.9 H GLN 82 - QB LEU 84 far 0 73 0 - 5.1-6.4 H GLN 82 - QB LEU 384 far 0 73 0 - 7.0-13.7 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.1-11.5 H ALA 43 - QB LEU 384 far 0 92 0 - 9.2-15.0 Violated in 0 structures by 0.00 A. Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 1 out of 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 0 100 0 - 4.1-9.5 H ARG 78 - QB LEU 84 far 0 68 0 - 7.4-9.6 H ARG 78 - QB LEU 384 far 0 68 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 5.26 A increased from 4.68 A): 1 out of 2 assignments used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.2-5.3 353/3.1=94, 1074/2.3=84, 356/3012=69, 6.2=60...(11) H MET 83 - QB LEU 384 far 2 90 3 - 5.3-11.6 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 = 0.43: H VAL 88 + QB LEU 84 OK 43 93 48 98 4.3-6.4 372/5.3=58, 5.0/3117=55, 364/3011=55, 362/3009=40...(10) H VAL 88 - QB LEU 384 far 14 93 15 - 5.3-7.8 Violated in 18 structures by 0.47 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 5 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 2.8-4.2 383=86, 358/3.6=84, 361/3.0=70, 363/3017=62...(16) H LEU 86 - HA LEU 384 far 0 93 0 - 5.8-11.1 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 6.4-9.7 HZ PHE 47 - HA LEU 84 far 0 73 0 - 7.3-10.4 HZ PHE 47 - HA LEU 384 far 0 73 0 - 9.2-11.1 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 = 0.82: H LEU 87 + HA LEU 84 OK 82 85 98 99 3.0-3.7 1104/3123=60, 363/383=45, 3011/2.5=44, 357/3.6=38...(14) H LEU 87 - HA LEU 384 far 4 85 5 - 4.6-8.9 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 5 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.2-3.6 3.6=100 H GLU 85 - HA LEU 384 lone 5 100 25 19 3.8-10.9 3012/319=9, 3021/812=4, 1091/318=3, 5.2/816=3 HE21 GLN 71 - HA LEU 384 far 0 97 0 - 5.9-15.6 H GLN 82 - HA LEU 84 far 0 73 0 - 6.5-7.5 H GLN 82 - HA LEU 384 far 0 73 0 - 6.6-14.8 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 2.7-2.9 3.0=100 H LEU 84 - HA LEU 384 far 0 100 0 - 4.3-10.1 H ARG 78 - HA LEU 84 far 0 68 0 - 9.1-10.1 H ARG 78 - HA LEU 384 far 0 68 0 - 10.0-13.5 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 0 out of 2 assignments used, quality = 0.00: H VAL 88 + HA LEU 84 far 7 93 8 - 4.9-6.5 H VAL 88 + HA LEU 384 far 0 93 0 - 7.4-9.7 Violated in 20 structures by 0.75 A. Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 1 out of 5 assignments used, quality = 0.55: H GLU 85 + HG LEU 84 OK 55 97 58 98 2.7-5.5 3012/321=73, 354/3022=62, 3024/2.1=53, 5.5=42...(6) H GLU 85 - HG LEU 384 far 5 97 5 - 4.1-12.8 HE21 GLN 71 - HG LEU 384 lone 2 85 28 8 3.1-16.4 3024/2.1=8 HE21 GLN 71 - HG LEU 84 far 0 85 0 - 8.5-14.5 H ALA 43 - HG LEU 384 far 0 73 0 - 8.6-17.5 Violated in 11 structures by 0.25 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 = 0.97: H LEU 84 + HG LEU 84 OK 97 100 98 100 1.6-4.0 3.1/321=79, 3025/2.1=79, 354/3021=46, 5.3=37...(12) H LEU 84 - HG LEU 384 far 17 100 18 - 3.1-12.1 H ARG 78 - HG LEU 84 far 0 68 0 - 6.0-10.1 H ARG 78 - HG LEU 384 far 0 68 0 - 8.3-15.1 Violated in 4 structures by 0.03 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.42 A increased from 4.57 A): 1 out of 6 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 3.9-5.7 361/1080=73, 383/4.0=69, 358/5.2=68, 3009/2.3=66...(9) H LEU 86 - QD1 LEU 384 poor 8 93 28 33 4.7-9.9 3009/2.3=18, 1101/3067=11, 3016/816=4, 3009/322=3 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 6.3-9.4 HZ PHE 47 - QD1 LEU 384 far 0 73 0 - 7.7-10.2 HD1 TRP 72 - QD1 LEU 384 far 0 65 0 - 8.2-9.5 HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 8.3-10.1 Violated in 5 structures by 0.04 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 = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 2.0-4.4 3012/2.3=84, 3021/2.1=80, 354/1080=80, 5.2=68...(14) HE21 GLN 71 - QD1 LEU 384 poor 15 85 35 49 4.0-12.2 6.6/4322=31, 5.5/3006=19, 8.5/2573=6, 3021/2.1=3 H GLU 85 - QD1 LEU 384 far 5 97 5 - 4.4-10.1 HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.4-11.0 H ALA 43 - QD1 LEU 384 far 0 73 0 - 8.6-12.7 H ALA 43 - QD1 LEU 84 far 0 73 0 - 9.0-12.4 Violated in 0 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.0-2.6 1080=100, 3022/2.1=54, 3.0/816=43, 1078/3004=39...(17) H LEU 84 - QD1 LEU 384 far 7 100 8 - 2.8-9.1 H ARG 78 - QD1 LEU 84 far 0 68 0 - 4.3-6.7 H ARG 78 - QD1 LEU 384 far 0 68 0 - 6.5-10.5 Violated in 5 structures by 0.03 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 5.01 A increased from 4.22 A): 2 out of 4 assignments used, quality = 0.77: H ARG 74 + QD1 LEU 84 OK 61 63 98 100 1.6-4.9 4.8/2680=60, 5.0/2997=53, 5.0/3067=51, 4.8/2683=46...(15) H GLN 71 + QD1 LEU 384 OK 42 93 45 99 1.7-8.4 277=87, 285/2.3=48, 2.9/3006=39, 5.0/2574=34...(10) H GLN 71 - QD1 LEU 84 poor 19 93 20 - 4.5-8.0 H ARG 74 - QD1 LEU 384 poor 12 63 33 58 4.2-6.0 5.0/2997=16, 305/1008=15, 5.0/3067=11, 2604/2572=8...(11) Violated in 0 structures by 0.00 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: HE ARG 44 + QD1 LEU 84 far 0 71 0 - 5.7-7.9 HE ARG 44 + QD1 LEU 384 far 0 71 0 - 6.2-10.7 H ARG 66 + QD1 LEU 384 far 0 87 0 - 7.1-10.3 H ARG 66 + QD1 LEU 84 far 0 87 0 - 7.4-10.6 H LEU 65 + QD1 LEU 384 far 0 60 0 - 8.7-12.7 H LEU 65 + QD1 LEU 84 far 0 60 0 - 9.3-12.9 Violated in 20 structures by 1.47 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 8 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 4.7-6.8 QD1 LEU 84 + HG3 GLU 381 far 0 96 0 - 6.3-13.7 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 6.7-9.6 QD1 LEU 87 + HG3 GLU 381 far 0 96 0 - 7.6-12.6 QD1 LEU 65 + HG3 GLU 81 far 0 100 0 - 7.7-15.2 QD2 LEU 89 + HG3 GLU 81 far 0 93 0 - 8.2-13.5 QD1 LEU 65 + HG3 GLU 381 far 0 100 0 - 9.8-15.4 Violated in 20 structures by 1.50 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: QD1 LEU 84 + HG2 GLU 85 far 10 58 18 - 4.2-6.5 QD1 LEU 84 + HG2 GLU 81 far 5 96 5 - 4.4-6.9 QD1 LEU 87 + HG2 GLU 385 far 0 58 0 - 4.6-10.2 QD1 LEU 87 + HG2 GLU 85 far 0 58 0 - 4.7-6.1 QD1 LEU 84 + HG2 GLU 385 far 0 58 0 - 5.6-12.3 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 6.2-8.9 QD1 LEU 84 + HG2 GLU 381 far 0 96 0 - 6.9-13.9 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 7.3-10.1 QD1 LEU 87 + HG2 GLU 381 far 0 96 0 - 7.3-12.9 QD1 LEU 65 + HG2 GLU 385 far 0 65 0 - 7.8-12.2 QD2 LEU 89 + HG2 GLU 385 far 0 56 0 - 8.1-16.4 QD1 LEU 65 + HG2 GLU 81 far 0 100 0 - 9.0-15.9 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 9.2-11.7 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 9.5-13.6 Violated in 15 structures by 0.21 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.54 A increased from 4.03 A): 1 out of 7 assignments used, quality = 0.60: QD2 LEU 86 + HG3 GLU 85 OK 60 68 90 98 1.5-4.8 3031/1.8=70, 2.1/3057=69, 6.6/1389=30, 1098/5.8=28...(8) QD2 LEU 86 - HG3 GLU 385 far 2 68 3 - 4.1-13.4 QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 5.6-8.7 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 8.3-14.5 QG1 VAL 88 - HG3 GLU 385 far 0 98 0 - 8.5-11.2 QD1 LEU 93 - HG3 GLU 385 far 0 85 0 - 9.5-20.0 Violated in 6 structures by 0.13 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.90 A increased from 4.35 A): 1 out of 11 assignments used, quality = 0.61: QD2 LEU 86 + HG2 GLU 85 OK 61 68 90 99 2.1-4.9 3030/1.8=88, ~3057=59, 1098/5.8=34, 1090/1085=33...(7) QD2 LEU 86 - HG2 GLU 385 poor 17 68 25 - 3.2-14.2 QD2 LEU 86 - HG2 GLU 381 far 2 37 5 - 4.7-15.5 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 5.6-8.6 QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 5.9-8.9 QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 7.6-14.8 QG1 VAL 88 - HG2 GLU 385 far 0 98 0 - 9.2-12.1 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 9.7-15.1 QD1 LEU 93 - HG2 GLU 385 far 0 85 0 - 9.8-20.6 Violated in 5 structures by 0.14 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 0 out of 6 assignments used, quality = 0.00: QG1 VAL 88 + HA GLU 85 far 7 90 8 - 2.9-6.1 QG1 VAL 88 + HA GLU 385 far 0 90 0 - 6.5-9.1 QD1 LEU 93 + HA GLU 385 far 0 96 0 - 8.7-17.7 QD1 LEU 93 + HA GLU 85 far 0 96 0 - 9.2-13.1 Violated in 19 structures by 0.96 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 0 out of 8 assignments used, quality = 0.00: QG1 VAL 88 + QB GLU 85 far 7 90 8 - 4.1-6.6 QD1 LEU 93 + QB GLU 385 far 0 96 0 - 7.0-17.1 QG1 VAL 88 + QB GLU 385 far 0 90 0 - 7.0-9.9 QD1 LEU 93 + QB GLU 85 far 0 96 0 - 7.3-11.6 QD1 LEU 118 + QB GLU 85 far 0 98 0 - 8.9-14.0 QD2 LEU 118 + QB GLU 85 far 0 99 0 - 9.7-13.5 Violated in 18 structures by 0.70 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 5.50 A increased from 4.82 A): 1 out of 5 assignments used, quality = 0.35: HB2 SER 79 + HG2 GLU 81 OK 35 52 93 73 2.0-5.9 342/5.0=51, 344/4.9=34, 331/7.3=16 HA SER 79 - HG2 GLU 81 lone 4 52 40 18 3.5-7.3 6.9/2912=17 HB2 SER 79 - HG2 GLU 85 far 0 89 0 - 5.9-8.3 HA SER 79 - HG2 GLU 85 far 0 89 0 - 8.4-10.4 HB2 SER 79 - HG2 GLU 381 far 0 52 0 - 9.5-23.2 Violated in 4 structures by 0.04 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 5.9-9.8 HA SER 79 + HG3 GLU 85 far 0 89 0 - 8.6-11.8 Violated in 20 structures by 3.06 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG3 GLU 85 far 0 100 0 - 6.9-13.9 Violated in 20 structures by 5.61 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 7 assignments used, quality = 0.81: H GLU 85 + HG3 GLU 85 OK 81 83 100 98 1.9-3.7 1085/1.8=76, 3.0/1389=59, 5.2=43, 358/5.8=24...(12) H GLU 85 - HG3 GLU 385 far 0 83 0 - 4.3-15.6 H GLN 82 - HG3 GLU 85 far 0 100 0 - 4.6-6.5 HE21 GLN 71 - HG3 GLU 385 far 0 97 0 - 5.6-18.7 H GLU 114 - HG3 GLU 85 far 0 76 0 - 8.0-14.1 HE21 GLN 71 - HG3 GLU 85 far 0 97 0 - 8.4-15.4 H GLN 82 - HG3 GLU 385 far 0 100 0 - 8.5-19.9 Violated in 0 structures by 0.00 A. Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG2 GLU 85 far 0 99 0 - 8.6-14.1 Violated in 20 structures by 6.39 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 2 out of 12 assignments used, quality = 0.97: H GLU 85 + HG2 GLU 85 OK 94 96 100 98 1.7-3.0 1085=75, 3037/1.8=62, ~1389=31, ~325=28...(11) H GLN 82 + HG2 GLU 81 OK 56 60 98 97 1.8-3.5 1058/1.8=63, 1062/2.9=41, 5.0=37, 2922/2.9=34...(10) H GLN 82 - HG2 GLU 85 far 7 97 8 - 3.6-5.1 HE21 GLN 71 - HG2 GLU 381 far 0 65 0 - 4.1-21.9 H GLU 85 - HG2 GLU 81 far 0 58 0 - 4.7-8.3 H GLU 85 - HG2 GLU 385 far 0 96 0 - 6.0-16.2 HE21 GLN 71 - HG2 GLU 81 far 0 65 0 - 6.4-20.2 HE21 GLN 71 - HG2 GLU 385 far 0 100 0 - 6.5-18.7 H GLU 85 - HG2 GLU 381 far 0 58 0 - 7.8-19.3 H GLN 82 - HG2 GLU 385 far 0 97 0 - 8.1-20.1 HE21 GLN 71 - HG2 GLU 85 far 0 100 0 - 9.2-16.4 H GLN 82 - HG2 GLU 381 far 0 60 0 - 9.6-22.5 Violated in 0 structures by 0.00 A. Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + QB GLU 85 far 0 99 0 - 6.6-10.3 Violated in 20 structures by 4.05 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 2.2-2.9 3.3=100 H GLN 82 - QB GLU 85 far 17 100 18 - 3.5-6.6 H GLU 85 - QB GLU 385 far 0 65 0 - 4.9-14.0 HE21 GLN 71 - QB GLU 385 far 0 87 0 - 5.6-15.9 H GLU 114 - QB GLU 85 far 0 90 0 - 6.3-10.3 HE21 GLN 71 - QB GLU 85 far 0 87 0 - 8.4-14.2 H GLN 82 - QB GLU 385 far 0 100 0 - 8.5-17.9 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 0 out of 3 assignments used, quality = 0.00: H GLU 113 + QB GLU 85 far 2 100 3 - 4.7-8.8 H GLY 110 + QB GLU 85 far 0 99 0 - 7.8-12.2 H GLU 113 + QB GLU 385 far 0 100 0 - 9.2-15.9 Violated in 19 structures by 2.03 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 7 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.5-2.9 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 5.5-8.2 H GLU 85 - HA GLU 385 far 0 83 0 - 6.1-13.5 HE21 GLN 71 - HA GLU 385 far 0 97 0 - 6.5-16.7 H GLU 114 - HA GLU 85 far 0 76 0 - 8.1-11.5 HE21 GLN 71 - HA GLU 85 far 0 97 0 - 8.8-14.0 H GLN 82 - HA GLU 385 far 0 100 0 - 9.9-18.0 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.35: H VAL 88 + HA GLU 85 OK 35 100 35 100 3.6-5.2 372=98, 1121/3151=35, 362/3.6=34, 3015/5.3=24...(10) H VAL 88 - HA GLU 385 far 0 100 0 - 5.0-11.1 Violated in 18 structures by 0.69 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.7-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 67 100 78 86 1.8-4.1 1886=52, 1.8/1888=36, 1131/3088=30, 1146/408=30 HB3 LEU 86 - HA LEU 386 far 0 99 0 - 5.3-16.0 HB3 LEU 89 - HA LEU 386 far 0 100 0 - 5.9-16.3 HB3 LEU 62 - HA LEU 386 far 0 87 0 - 6.8-13.8 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 6.8-10.0 HB3 LEU 62 - HA LEU 86 far 0 87 0 - 7.8-10.8 HB3 LEU 65 - HA LEU 386 far 0 89 0 - 8.4-13.3 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 2.0-3.1 3.1=100 ?HB3 LEU 73 - HB3 LEU 86 far 9 92 10 - 3.4-7.8 QD1 LEU 86 - HB3 LEU 386 far 0 78 0 - 5.8-14.3 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 8 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 1.9-3.1 3.1=100 ?HB3 LEU 73 - HB3 LEU 86 far 2 100 3 - 3.4-7.8 QD2 LEU 86 - HB3 LEU 386 far 0 100 0 - 4.6-12.5 QG1 VAL 88 - HB3 LEU 386 far 0 83 0 - 4.7-12.0 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 6.2-7.9 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.9-11.2 QG1 VAL 77 - HB3 LEU 86 far 0 90 0 - 9.7-12.1 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 0 out of 13 assignments used, quality = 0.00: QD1 LEU 87 - QD2 LEU 86 poor 16 99 35 46 1.5-4.4 1104/1105=16, 3123/8.8=10, 4271/4187=10, 3117/8.1=7...(8) ?HB3 LEU 73 - QD2 LEU 86 far 14 96 15 - 2.0-6.6 QD1 LEU 84 - QD2 LEU 86 far 0 99 0 - 3.2-5.5 QD1 LEU 87 - QD2 LEU 386 far 0 99 0 - 3.3-7.6 QD1 LEU 84 - QD2 LEU 386 far 0 99 0 - 3.8-8.6 QD2 LEU 89 - QD2 LEU 86 far 0 99 0 - 4.8-7.7 QD2 LEU 89 - QD2 LEU 386 far 0 99 0 - 6.8-14.1 QD1 LEU 65 - QD2 LEU 86 far 0 99 0 - 6.9-8.8 QD1 LEU 65 - QD2 LEU 386 far 0 99 0 - 7.0-10.5 QD2 LEU 89 - QD2 LEU 122 far 0 75 0 - 9.1-13.7 QD2 LEU 45 - QD2 LEU 86 far 0 90 0 - 9.4-12.6 QD1 LEU 65 - QD2 LEU 122 far 0 75 0 - 9.7-15.5 Violated in 11 structures by 0.41 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 1 out of 24 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 - QD2 LEU 122 poor 15 54 28 - 1.7-5.8 HB ILE 100 - QD2 LEU 122 poor 8 77 38 28 1.9-7.0 ~4005=14, 3.0/425=8, 431=6, 431/2.1=2 HG2 ARG 123 - QD2 LEU 122 far 5 72 8 - 2.4-7.8 HB3 ARG 124 - QD2 LEU 122 far 4 71 5 - 2.9-7.7 HG LEU 87 - QD2 LEU 86 far 2 100 3 - 3.0-6.5 HG LEU 84 - QD2 LEU 386 far 0 99 0 - 3.9-11.1 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 4.2-6.7 HB3 GLU 41 - QD2 LEU 86 far 0 92 0 - 4.2-10.2 HG LEU 86 - QD2 LEU 386 far 0 100 0 - 4.3-13.8 HB3 GLU 53 - QD2 LEU 422 far 0 58 0 - 4.4-17.1 HG LEU 87 - QD2 LEU 386 far 0 100 0 - 4.7-8.9 HB ILE 100 - QD2 LEU 422 far 0 77 0 - 5.9-16.1 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 6.1-10.6 HB3 ARG 74 - QD2 LEU 86 far 0 95 0 - 6.8-10.0 HG2 ARG 123 - QD2 LEU 422 far 0 72 0 - 7.2-14.9 HG3 PRO 112 - QD2 LEU 386 far 0 97 0 - 7.6-15.1 HG2 GLN 91 - QD2 LEU 86 far 0 65 0 - 8.1-11.5 QB ARG 48 - QD2 LEU 86 far 0 63 0 - 8.2-12.6 HG2 GLN 91 - QD2 LEU 386 far 0 65 0 - 8.3-13.2 HB3 ARG 74 - QD2 LEU 386 far 0 95 0 - 8.8-12.8 HB3 ARG 124 - QD2 LEU 422 far 0 71 0 - 8.9-18.9 HB3 GLU 53 - QD2 LEU 122 far 0 58 0 - 9.2-17.3 HG2 ARG 103 - QD2 LEU 422 far 0 54 0 - 9.4-20.3 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.1 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 poor 12 84 48 30 2.0-6.6 191/193=16, 255/259=9, 3169/3049=8 HB3 LEU 89 - QD2 LEU 86 far 2 99 3 - 3.2-6.4 HB3 LEU 86 - QD2 LEU 386 far 0 100 0 - 4.6-12.5 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 6.2-14.3 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 6.5-10.4 HB3 LEU 89 - QD2 LEU 386 far 0 99 0 - 6.9-14.2 HB3 LEU 62 - QD2 LEU 386 far 0 68 0 - 8.1-13.1 HB3 LEU 62 - QD2 LEU 86 far 0 68 0 - 8.5-11.6 HB3 LEU 65 - QD2 LEU 386 far 0 98 0 - 8.7-12.8 HB3 LEU 93 - QD2 LEU 422 far 0 40 0 - 9.0-22.4 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 0 out of 13 assignments used, quality = 0.00: QG GLU 125 + QD2 LEU 122 far 14 78 18 - 2.4-8.1 HB2 LEU 87 + QD2 LEU 86 far 12 78 15 - 2.6-5.9 QB GLN 107 + QD2 LEU 122 far 2 76 3 - 3.7-8.2 HB2 PRO 126 + QD2 LEU 122 far 2 76 3 - 3.8-12.0 HG2 PRO 97 + QD2 LEU 422 far 1 56 3 - 3.0-15.0 HG2 PRO 97 + QD2 LEU 122 far 0 56 0 - 4.9-10.6 HB2 LEU 87 + QD2 LEU 386 far 0 78 0 - 5.5-9.1 HB VAL 88 + QD2 LEU 86 far 0 87 0 - 5.7-8.5 HG2 GLU 41 + QD2 LEU 86 far 0 97 0 - 6.0-12.5 QG GLU 125 + QD2 LEU 422 far 0 78 0 - 7.3-19.3 HB VAL 88 + QD2 LEU 386 far 0 87 0 - 7.4-11.8 HB2 GLN 64 + QD2 LEU 386 far 0 78 0 - 7.4-15.9 HG3 GLU 76 + QD2 LEU 386 far 0 81 0 - 9.3-14.6 Violated in 10 structures by 0.22 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-3.1 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 12 99 13 - 3.2-7.2 HB3 LEU 86 - QD1 LEU 386 far 0 100 0 - 5.8-14.3 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 6.4-11.1 HB3 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.6-15.7 HB3 LEU 65 - QD1 LEU 386 far 0 98 0 - 6.9-12.9 HB3 LEU 62 - QD1 LEU 386 far 0 68 0 - 7.1-14.7 HB3 LEU 62 - QD1 LEU 86 far 0 68 0 - 8.6-12.5 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 14 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 84 - QD1 LEU 386 poor 20 99 20 - 1.9-12.1 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 3.5-6.9 HG LEU 87 - QD1 LEU 386 far 0 100 0 - 4.1-10.6 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 4.3-8.2 HB3 GLU 41 - QD1 LEU 86 far 0 92 0 - 4.7-8.4 HG LEU 86 - QD1 LEU 386 far 0 100 0 - 5.3-15.7 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 5.5-11.1 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 7.3-10.9 HG2 GLN 91 - QD1 LEU 86 far 0 65 0 - 7.6-11.8 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 7.7-12.6 HG3 PRO 112 - QD1 LEU 386 far 0 97 0 - 7.9-16.4 HB3 ARG 74 - QD1 LEU 386 far 0 95 0 - 9.1-12.9 HG2 GLN 91 - QD1 LEU 386 far 0 65 0 - 9.8-14.3 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): 1 out of 18 assignments used, quality = 0.99: HB2 LEU 86 + QD1 LEU 86 OK 99 99 100 100 1.9-2.7 3.1=100 QB LEU 84 - QD1 LEU 386 poor 18 90 28 74 1.2-9.2 2998/2.1=48, 2999/3.1=43, 3009/1099=4, 4272/7.0=3 QB LEU 84 - QD1 LEU 86 poor 18 90 28 70 2.4-6.6 5.4/3062=20, 3009/3080=17, 3011/5.0=13, 6.8/3056=11...(12) HG2 ARG 70 - QD1 LEU 86 far 2 65 3 - 2.6-9.6 QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.4-6.1 HB3 GLU 41 - QD1 LEU 86 far 0 73 0 - 4.7-8.4 QE MET 83 - QD1 LEU 386 far 0 100 0 - 5.4-11.8 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 5.5-11.1 HB2 LEU 86 - QD1 LEU 386 far 0 99 0 - 6.1-15.6 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.5-10.8 HG2 ARG 70 - QD1 LEU 386 far 0 65 0 - 6.6-9.1 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 7.7-12.6 HB2 LEU 45 - QD1 LEU 86 far 0 90 0 - 7.9-11.8 HB2 LEU 62 - QD1 LEU 386 far 0 85 0 - 8.4-15.3 HB3 ARG 74 - QD1 LEU 386 far 0 68 0 - 9.1-12.9 HB2 LEU 62 - QD1 LEU 86 far 0 85 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.91 A increased from 4.14 A): 1 out of 10 assignments used, quality = 0.86: HG3 MET 83 + QD1 LEU 86 OK 86 99 98 89 2.0-4.9 3.8/3062=75, 1.8/3058=45, 2954/8.6=8, 2954/6.9=7 QG GLU 90 - QD1 LEU 86 lone 0 89 60 1 2.4-6.9 QG GLU 90 - QD1 LEU 386 far 0 89 0 - 6.0-16.1 HG3 MET 83 - QD1 LEU 386 far 0 99 0 - 6.8-15.6 QB GLN 71 - QD1 LEU 386 far 0 90 0 - 7.1-11.5 HB3 GLN 64 - QD1 LEU 386 far 0 90 0 - 8.1-15.2 QB GLN 71 - QD1 LEU 86 far 0 90 0 - 8.2-10.7 HB2 LEU 68 - QD1 LEU 86 far 0 99 0 - 8.6-11.7 HB2 LEU 68 - QD1 LEU 386 far 0 99 0 - 9.2-13.2 HB3 GLN 64 - QD1 LEU 86 far 0 90 0 - 9.7-15.8 Violated in 2 structures by 0.00 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.80 A increased from 4.04 A): 1 out of 10 assignments used, quality = 0.84: HG3 GLU 85 + QD1 LEU 86 OK 84 100 85 99 1.7-5.6 3030/2.1=81, ~3031=55, 5.8/3080=45, 1389/6.6=34...(9) HG2 PRO 40 - QD1 LEU 86 far 17 98 18 - 2.8-8.5 HG3 GLU 85 - QD1 LEU 386 far 15 100 15 - 4.0-14.8 HB2 LEU 89 - QD1 LEU 86 far 12 99 13 - 3.8-7.5 HG3 GLU 67 - QD1 LEU 386 far 0 100 0 - 6.0-13.2 HB2 LEU 89 - QD1 LEU 386 far 0 99 0 - 6.1-16.0 HB2 GLN 64 - QD1 LEU 386 far 0 71 0 - 7.4-14.7 HG3 GLU 114 - QD1 LEU 86 far 0 96 0 - 8.9-16.2 HG3 GLU 67 - QD1 LEU 86 far 0 100 0 - 9.2-13.9 HB2 PRO 38 - QD1 LEU 86 far 0 98 0 - 9.6-15.4 Violated in 5 structures by 0.14 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 5.45 A increased from 4.59 A): 2 out of 6 assignments used, quality = 0.82: HG2 MET 83 + QD1 LEU 86 OK 73 73 100 99 2.6-5.6 1.8/3056=91, 3.8/3062=86, 2948/8.6=14, 6.8/3055=6 HD3 ARG 44 + QD1 LEU 86 OK 36 97 45 83 3.2-7.0 ~1818=66, 186/3081=33, 1836/260=20, 1832/3080=3 HB2 CYS 69 - QD1 LEU 86 far 4 87 5 - 5.4-8.4 HB2 CYS 69 - QD1 LEU 386 far 2 87 3 - 5.1-11.9 HG2 MET 83 - QD1 LEU 386 far 0 73 0 - 7.0-15.4 HD3 ARG 44 - QD1 LEU 386 far 0 97 0 - 7.6-15.3 Violated in 0 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 0 out of 8 assignments used, quality = 0.00: QB PRO 40 + QD1 LEU 86 far 5 90 5 - 3.8-8.1 HD3 ARG 78 + QD1 LEU 86 far 0 83 0 - 5.0-10.8 HB3 TRP 72 + QD1 LEU 86 far 0 97 0 - 5.5-8.9 HA ARG 44 + QD1 LEU 86 far 0 85 0 - 6.2-10.5 HG2 GLN 64 + QD1 LEU 386 far 0 68 0 - 8.5-14.9 QB PRO 40 + QD1 LEU 386 far 0 90 0 - 9.0-15.4 HB3 TRP 72 + QD1 LEU 386 far 0 97 0 - 9.4-15.3 HA ARG 44 + QD1 LEU 386 far 0 85 0 - 9.8-15.6 Violated in 18 structures by 1.18 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 9 assignments used, quality = 0.00: HD2 ARG 66 + QD1 LEU 386 far 0 100 0 - 5.1-11.7 HE2 LYS 80 + QD1 LEU 386 far 0 99 0 - 5.2-17.1 HD2 ARG 78 + QD1 LEU 86 far 0 68 0 - 5.8-10.1 HA CYS 69 + QD1 LEU 86 far 0 65 0 - 6.3-8.7 HA CYS 69 + QD1 LEU 386 far 0 65 0 - 7.4-13.0 HE2 LYS 80 + QD1 LEU 86 far 0 99 0 - 7.6-10.4 HB2 PHE 92 + QD1 LEU 86 far 0 95 0 - 8.1-11.2 HD2 ARG 66 + QD1 LEU 86 far 0 100 0 - 8.5-13.2 HD2 ARG 78 + QD1 LEU 386 far 0 68 0 - 9.6-18.0 Violated in 20 structures by 1.70 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 4 assignments used, quality = 0.00: HD2 ARG 70 + QD1 LEU 86 far 2 100 3 - 2.7-11.0 HA LEU 73 + QD1 LEU 86 far 0 100 0 - 4.0-7.0 HD2 ARG 70 + QD1 LEU 386 far 0 100 0 - 4.5-10.8 HA LEU 73 + QD1 LEU 386 far 0 100 0 - 7.3-14.3 Violated in 20 structures by 1.14 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.57: HA MET 83 + QD1 LEU 86 OK 57 90 75 85 1.6-3.3 2975/2.1=53, 382/3080=41, 3.8/3056=31, 3.8/3058=17 HD3 PRO 40 - QD1 LEU 86 far 0 85 0 - 4.1-10.7 HA MET 83 - QD1 LEU 386 far 0 90 0 - 5.6-15.0 Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 16 assignments used, quality = 0.99: HB2 LEU 86 + HB3 LEU 86 OK 99 99 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 386 poor 18 90 25 81 2.2-9.0 2999=68, 2998/3.1=33, 3055/3.1=6, 3114/7.3=2 QB LEU 84 - HB3 LEU 86 far 0 90 0 - 4.2-7.5 HB2 LEU 86 - HB3 LEU 386 far 0 99 0 - 5.0-16.5 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.5-7.8 HG2 ARG 70 - HB3 LEU 86 far 0 65 0 - 5.7-9.9 HG2 ARG 70 - HB3 LEU 386 far 0 65 0 - 5.8-12.3 HB3 GLU 41 - HB3 LEU 86 far 0 73 0 - 6.0-9.7 QE MET 83 - HB3 LEU 386 far 0 100 0 - 7.9-12.4 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 7.9-15.2 HB2 LEU 62 - HB3 LEU 386 far 0 85 0 - 8.1-15.9 HB3 ARG 74 - HB3 LEU 86 far 0 68 0 - 8.9-11.7 HB2 LEU 45 - HB3 LEU 86 far 0 90 0 - 8.9-14.3 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.8-12.9 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 86 far 5 97 5 - 3.3-6.2 HG LEU 87 - HB3 LEU 386 far 0 97 0 - 3.5-10.2 HG LEU 84 - HB3 LEU 386 far 0 100 0 - 4.1-12.3 HG LEU 86 - HB3 LEU 386 far 0 95 0 - 5.7-17.2 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.0-9.7 HB3 GLU 41 - HB3 LEU 86 far 0 76 0 - 6.0-9.7 HG3 PRO 112 - HB3 LEU 386 far 0 100 0 - 6.8-17.2 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 7.1-11.7 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.2-12.7 HB3 ARG 74 - HB3 LEU 86 far 0 81 0 - 8.9-11.7 HG2 GLN 91 - HB3 LEU 386 far 0 85 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.38: QD2 LEU 73 + HB3 LEU 86 OK 38 83 53 87 2.8-5.5 1788/1108=36, 1786/3.9=33, 198/191=24, 2938/2999=21...(12) QD2 LEU 73 - HB3 LEU 386 far 0 83 0 - 4.9-9.1 Violated in 13 structures by 0.32 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + HG LEU 86 far 17 100 18 - 3.1-6.4 QD2 LEU 73 + HG LEU 386 far 2 100 3 - 3.4-10.7 Violated in 15 structures by 0.59 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + QD1 LEU 84 OK 97 100 98 100 1.2-3.3 2.1/2997=64, 2937/1636=54, 1932=35, 2938/2.3=28...(31) QD2 LEU 73 + QD1 LEU 384 OK 20 100 28 73 1.3-5.9 2.1/2997=20, 2938/2.3=19, ~2993=14, ~2939=13...(15) Violated in 0 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 73 + QD1 LEU 86 far 2 100 3 - 2.8-4.4 QD2 LEU 73 + QD1 LEU 386 far 2 100 3 - 3.2-9.4 Violated in 20 structures by 0.95 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 9 assignments used, quality = 0.73: HB3 LEU 86 + HB2 LEU 86 OK 73 73 100 100 1.8-1.8 1.8=100 HB3 LEU 89 - HB2 LEU 86 far 0 60 0 - 3.6-6.1 HB3 LEU 86 - HB2 LEU 386 far 0 73 0 - 5.0-16.5 HB3 LEU 89 - HB2 LEU 386 far 0 60 0 - 5.3-17.7 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 7.5-11.5 HB3 LEU 65 - HB2 LEU 386 far 0 95 0 - 7.9-14.7 HB3 LEU 45 - HB2 LEU 86 far 0 63 0 - 9.8-15.1 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 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.1-3.4 3.9=100 H LEU 86 - HB3 LEU 386 far 2 100 3 - 3.5-14.0 HZ PHE 47 - HB3 LEU 86 far 2 95 3 - 4.1-9.7 HD1 TRP 72 - HB3 LEU 86 far 2 90 3 - 4.0-8.3 HZ PHE 47 - HB3 LEU 386 far 0 95 0 - 8.7-15.5 HD1 TRP 72 - HB3 LEU 386 far 0 90 0 - 9.6-18.1 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 2 out of 8 assignments used, quality = 0.71: HZ2 TRP 72 + HB3 LEU 86 OK 49 78 63 100 1.1-5.7 191=45, 138/2.9=44, 3078/3.1=43, 198/3065=42...(17) HH2 TRP 72 + HB3 LEU 86 OK 43 97 45 100 1.6-7.2 2.5/191=50, 207/3065=49, ~3081=41, 120/6.1=38...(18) QE PHE 47 - HB3 LEU 86 far 13 87 15 - 3.8-9.4 HH2 TRP 72 - HB3 LEU 386 far 2 97 3 - 4.4-13.4 HZ2 TRP 72 - HB3 LEU 386 far 2 78 3 - 4.8-15.8 H GLU 67 - HB3 LEU 386 far 0 100 0 - 6.8-12.3 QE PHE 47 - HB3 LEU 386 far 0 87 0 - 7.3-13.2 H GLU 67 - HB3 LEU 86 far 0 100 0 - 9.7-12.2 Violated in 4 structures by 0.07 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 6 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 3.2-3.7 3.9=100 H LEU 86 - HB2 LEU 386 far 2 97 3 - 2.5-15.6 HZ PHE 47 - HB2 LEU 86 far 2 83 3 - 4.0-9.4 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 4.4-8.2 HZ PHE 47 - HB2 LEU 386 far 0 83 0 - 9.4-16.3 HD1 TRP 72 - HB2 LEU 386 far 0 76 0 - 9.8-19.3 Violated in 1 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 2 out of 7 assignments used, quality = 0.71: HZ2 TRP 72 + HB2 LEU 86 OK 54 93 58 100 1.5-7.1 138/2.9=57, 191/1.8=52, 193/3.1=51, 3081/3.1=40...(19) HH2 TRP 72 + HB2 LEU 86 OK 38 85 45 100 2.8-8.9 ~3081=44, ~191=39, 3072/1.8=39, ~138=38...(19) QE PHE 47 - HB2 LEU 86 poor 13 97 23 60 2.8-9.5 3154/8.9=17, 316/8.4=17, 1838/1818=16, 314/6.9=14...(6) HZ2 TRP 72 - HB2 LEU 386 far 2 93 3 - 5.0-16.9 HH2 TRP 72 - HB2 LEU 386 far 2 85 3 - 5.2-14.6 H GLU 67 - HB2 LEU 386 far 0 98 0 - 7.8-13.8 QE PHE 47 - HB2 LEU 386 far 0 97 0 - 8.3-13.9 Violated in 6 structures by 0.27 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.96 A increased from 3.52 A): 1 out of 5 assignments used, quality = 0.92: H LEU 86 + HG LEU 86 OK 92 100 93 100 1.4-3.9 3077/2.1=78, 3080/2.1=75, 1096/3.0=65, 3.9/342=63...(15) H LEU 86 - HG LEU 386 far 2 100 3 - 3.1-15.9 HD1 TRP 72 - HG LEU 86 far 0 90 0 - 4.7-8.5 HZ PHE 47 - HG LEU 86 far 0 95 0 - 6.2-9.8 HD1 TRP 72 - HG LEU 386 far 0 90 0 - 9.3-19.3 Violated in 7 structures by 0.10 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 5.02 A increased from 4.46 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 3.5-5.2 1105/2.1=93, 1108/3.0=83, 359/3075=80, 3084/342=80...(12) H LEU 87 - HG LEU 386 far 2 100 3 - 3.7-14.2 Violated in 4 structures by 0.03 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.2-2.7 1098=98, 3.0/827=69, 3080/2.1=65, 3075/2.1=59...(20) HD1 TRP 72 - QD2 LEU 86 far 7 90 8 - 3.3-7.9 H LEU 86 - QD2 LEU 386 far 0 100 0 - 3.9-11.7 HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 5.5-8.8 HZ PHE 47 - QD2 LEU 386 far 0 95 0 - 8.6-12.4 HD1 TRP 72 - QD2 LEU 386 far 0 90 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 2 out of 12 assignments used, quality = 0.81: HZ2 TRP 72 + QD2 LEU 86 OK 64 93 70 99 1.6-4.7 193=59, 191/3.1=32, 3081/2.1=32, 138/4.0=31...(18) HH2 TRP 72 + QD2 LEU 86 OK 47 85 58 97 1.7-6.3 2.5/193=44, ~3081=36, 3095/3049=29, 3072/3.1=21...(16) H ARG 103 - QD2 LEU 122 poor 18 54 33 - 2.0-7.0 H ILE 100 - QD2 LEU 122 far 9 63 15 - 3.8-9.1 H ILE 100 - QD2 LEU 422 far 0 63 0 - 4.7-16.3 H GLU 67 - QD2 LEU 386 far 0 98 0 - 4.8-12.5 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 5.0-8.5 HH2 TRP 72 - QD2 LEU 386 far 0 85 0 - 5.1-10.5 HZ2 TRP 72 - QD2 LEU 386 far 0 93 0 - 5.6-12.4 H GLU 67 - QD2 LEU 86 far 0 98 0 - 8.1-10.5 QE PHE 47 - QD2 LEU 386 far 0 97 0 - 8.3-10.9 H ARG 103 - QD2 LEU 422 far 0 54 0 - 8.5-20.2 Violated in 4 structures by 0.04 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 6 assignments used, quality = 0.00: H ARG 124 - QD2 LEU 122 poor 18 78 40 56 2.2-4.9 609/5.1=24, 1340=18, 3.6/934=18, 7.1/3991=7...(6) H LEU 73 - QD2 LEU 86 far 2 97 3 - 3.6-7.8 H ARG 108 - QD2 LEU 122 far 0 68 0 - 6.7-11.6 H ARG 78 - QD2 LEU 86 far 0 73 0 - 7.1-10.9 H ARG 124 - QD2 LEU 422 far 0 78 0 - 7.2-17.9 H LEU 73 - QD2 LEU 386 far 0 97 0 - 8.6-11.3 Violated in 12 structures by 0.41 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.87: H LEU 86 + QD1 LEU 86 OK 87 100 88 100 1.6-3.7 1099=82, 3077/2.1=72, 3075/2.1=64, 1096/3.1=57...(20) H LEU 86 - QD1 LEU 386 far 2 100 3 - 4.0-13.6 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 4.4-7.4 HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 5.4-8.6 HD1 TRP 72 - QD1 LEU 386 far 0 90 0 - 8.6-15.8 HZ PHE 47 - QD1 LEU 386 far 0 95 0 - 8.8-14.4 Violated in 9 structures by 0.12 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 1 out of 6 assignments used, quality = 0.61: HZ2 TRP 72 + QD1 LEU 86 OK 61 98 63 100 1.7-5.8 193/2.1=57, 138/4.0=43, 191/3.1=42, 121/6.3=32...(18) HZ2 TRP 72 - QD1 LEU 386 far 5 98 5 - 4.5-14.2 QE PHE 47 - QD1 LEU 86 far 2 95 3 - 4.8-8.5 H TRP 72 - QD1 LEU 86 far 0 97 0 - 6.9-9.0 QE PHE 47 - QD1 LEU 386 far 0 95 0 - 7.3-12.4 H TRP 72 - QD1 LEU 386 far 0 97 0 - 8.0-12.0 Violated in 8 structures by 0.16 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 3 assignments used, quality = 0.97: H LEU 87 + QD1 LEU 86 OK 97 100 98 100 1.5-4.8 5.0=93, 1105/2.1=92, 359/3080=81, 1108/3.1=79...(17) H LEU 87 - QD1 LEU 386 far 5 100 5 - 4.3-12.6 H ARG 46 - QD1 LEU 86 far 0 63 0 - 9.2-12.3 Violated in 5 structures by 0.03 A. Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 1.6-3.6 1108=100, 3084/1.8=78, 359/1096=69, 1105/3.1=68...(16) H LEU 87 - HB3 LEU 386 far 5 100 5 - 3.1-12.8 H ARG 46 - HB3 LEU 86 far 0 63 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.44 A increased from 4.18 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.8-4.4 4.6=91, 1108/1.8=87, 359/3.9=68, 1105/3.1=68...(15) H LEU 87 - HB2 LEU 386 far 2 100 3 - 2.9-13.9 H ARG 46 - HB2 LEU 86 far 0 63 0 - 9.2-14.4 Violated in 4 structures by 0.02 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 8 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 2 98 3 - 3.7-6.7 QE PHE 47 - HA LEU 86 far 2 95 3 - 3.4-8.3 H ILE 100 - HA ARG 103 far 0 67 0 - 6.8-8.2 HZ2 TRP 72 - HA LEU 386 far 0 98 0 - 7.1-16.0 H ILE 100 - HA ARG 403 far 0 67 0 - 9.3-24.6 QE PHE 47 - HA LEU 386 far 0 95 0 - 9.3-13.0 H TRP 72 - HA LEU 86 far 0 97 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 1 out of 5 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.8-2.9 3.0=100 HZ PHE 47 - HA LEU 86 poor 10 95 23 48 3.7-8.4 3103/6.1=21, 321/6.9=17, 3153/8.3=12, 3105/6.1=5 H LEU 86 - HA LEU 386 far 0 100 0 - 4.6-14.8 HD1 TRP 72 - HA LEU 86 far 0 90 0 - 6.1-9.6 HZ PHE 47 - HA LEU 386 far 0 95 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.64 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.64: H GLU 90 + HA LEU 86 OK 64 73 90 97 2.3-5.4 408=69, 4.6/1886=48, 412/3088=47, 4.6/1888=42...(7) H GLU 90 - HA LEU 386 far 0 73 0 - 7.2-16.6 H GLY 94 - HA LEU 86 far 0 100 0 - 9.0-12.8 H ALA 117 - HA ARG 403 far 0 63 0 - 9.6-22.6 H GLY 94 - HA LEU 386 far 0 100 0 - 9.9-19.9 Violated in 4 structures by 0.07 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.95 A increased from 4.40 A): 1 out of 7 assignments used, quality = 0.91: H LEU 89 + HA LEU 86 OK 91 97 95 99 3.1-5.2 1131/1886=65, 404/408=59, 3.9/1888=54, 366/3.6=53...(8) H LEU 89 - HA LEU 386 far 2 97 3 - 5.1-14.1 H GLY 127 - HA ARG 103 far 1 34 3 - 5.2-18.3 H GLN 101 - HA ARG 103 far 0 47 0 - 6.3-7.2 H LEU 68 - HA LEU 86 far 0 99 0 - 9.0-12.1 H LEU 68 - HA LEU 386 far 0 99 0 - 9.0-15.5 H GLN 101 - HA ARG 403 far 0 47 0 - 9.1-25.1 Violated in 3 structures by 0.06 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 4.21 A increased from 3.75 A): 3 out of 4 assignments used, quality = 0.90: HZ3 TRP 72 + QD2 LEU 87 OK 67 78 90 95 1.5-4.8 2.4/3090=49, ~3094=41, 215=28, ~203=21...(13) HZ3 TRP 72 + QD2 LEU 387 OK 47 78 80 76 2.9-5.2 2.4/3090=25, 217/4280=24, 215=20, 218/3134=16...(10) HE3 TRP 72 + QD2 LEU 87 OK 44 99 53 84 3.5-6.0 3094/2.1=40, 4.3/3090=33, 2.5/215=27, 210/3110=17...(8) HE3 TRP 72 - QD2 LEU 387 far 0 99 0 - 4.8-6.8 Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.92 A increased from 3.30 A): 2 out of 6 assignments used, quality = 0.94: HH2 TRP 72 + QD2 LEU 87 OK 90 100 93 97 1.2-4.4 120/847=54, 204=34, 203/2.1=31, 205/2.1=31...(19) HH2 TRP 72 + QD2 LEU 387 OK 45 100 55 82 1.6-5.1 204=24, 206/4280=20, 207/3134=18, 2.4/3089=18...(12) H GLU 67 - QD2 LEU 87 poor 20 99 20 - 3.7-6.4 H GLU 67 - QD2 LEU 387 far 10 99 10 - 3.1-7.7 QE PHE 47 - QD2 LEU 87 far 5 65 8 - 3.0-6.2 QE PHE 47 - QD2 LEU 387 far 0 65 0 - 4.6-6.9 Violated in 3 structures by 0.01 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 4.04 A increased from 3.60 A): 2 out of 2 assignments used, quality = 0.98: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.2-4.2 1104/2.1=81, 2.9/847=76, 3100/2.1=74, 1110/3.1=67...(20) H LEU 87 + QD2 LEU 387 OK 34 97 38 95 2.4-5.2 1103/4280=40, 1106=32, 1104/3109=28, 1110/354=25...(14) 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 - 5.3-7.9 H GLU 90 + QD2 LEU 387 far 0 100 0 - 5.9-8.8 H ALA 63 + QD2 LEU 87 far 0 93 0 - 7.0-9.1 H ALA 63 + QD2 LEU 387 far 0 93 0 - 7.2-10.0 Violated in 20 structures by 1.07 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 = 0.99: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 1.8-5.1 5.0=100 H VAL 88 + QD2 LEU 387 OK 62 97 73 88 2.6-6.3 1118/3111=35, 4.2/354=33, 5.0/3109=30, 364/1106=27...(8) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.21: HE3 TRP 72 + QD1 LEU 87 OK 21 57 43 86 3.5-6.1 210/3115=26, 4.3/3095=24, ~3089=20, ~215=18...(13) HE3 TRP 72 - QD1 LEU 387 far 0 57 0 - 5.3-7.8 Violated in 13 structures by 0.53 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 1.1-3.5 120/4.0=55, 3090/2.1=53, 4.3/3094=47, 205=43...(25) HZ2 TRP 72 + QD1 LEU 87 OK 56 76 75 99 1.4-4.9 3078/3049=41, 5.0/3094=40, 121/4.0=38, 2.5/205=34...(21) HH2 TRP 72 + QD1 LEU 387 OK 44 97 48 95 1.9-7.6 ~4227=49, 207/4186=40, 3090/2.1=27, 3090/3109=19...(21) H GLU 67 - QD1 LEU 387 far 15 100 15 - 3.7-7.7 HZ2 TRP 72 - QD1 LEU 387 far 13 76 18 - 2.8-9.6 QE PHE 47 - QD1 LEU 87 far 13 85 15 - 4.1-6.4 H GLU 67 - QD1 LEU 87 far 0 100 0 - 4.8-8.0 QE PHE 47 - QD1 LEU 387 far 0 85 0 - 5.5-8.5 Violated in 0 structures by 0.00 A. Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 2 out of 3 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.2-2.6 1104=99, 3100/2.1=69, 1110/3.1=63, 1105/3049=60...(21) H LEU 87 + QD1 LEU 387 OK 24 100 30 79 2.0-7.3 1102/4186=35, 1106/2.1=22, 4.7/3109=18, 3100/3126=12...(13) H ARG 46 - QD1 LEU 87 far 0 60 0 - 9.1-11.9 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 5 assignments used, quality = 0.86: H LEU 84 + QD1 LEU 87 OK 86 89 98 100 3.2-4.9 3.0/3123=87, 3.1/3117=64, 1081/3115=37, ~3124=31...(16) H LEU 84 - QD1 LEU 387 far 13 89 15 - 4.0-7.7 H ARG 78 - QD1 LEU 87 far 0 100 0 - 8.1-10.8 H ARG 78 - QD1 LEU 387 far 0 100 0 - 9.3-12.2 H CYS 49 - QD1 LEU 87 far 0 100 0 - 9.7-13.7 Violated in 3 structures by 0.04 A. Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.7-4.3 1118/2.1=87, 5.0=77, 364/1104=72, 1119/3.1=69...(19) H VAL 88 - QD1 LEU 387 poor 16 97 23 74 4.1-7.8 3093/2.1=24, 5.0/3109=24, 1118/3126=16, 364/3096=13...(10) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 0 out of 6 assignments used, quality = 0.00: H LEU 86 + HG LEU 87 far 17 100 18 - 3.3-6.2 HD1 TRP 72 + HG LEU 87 far 2 87 3 - 4.6-10.1 HZ PHE 47 + HG LEU 87 far 0 92 0 - 4.9-7.7 H LEU 86 + HG LEU 387 far 0 100 0 - 5.3-9.4 HZ PHE 47 + HG LEU 387 far 0 92 0 - 5.5-10.7 HD1 TRP 72 + HG LEU 387 far 0 87 0 - 8.2-13.2 Violated in 16 structures by 0.37 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 3 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 1.7-4.0 1104/2.1=77, 1110/3.0=65, 3091/2.1=45, 369/1118=45...(18) H LEU 87 - HG LEU 387 far 2 100 3 - 3.6-7.7 H ARG 46 - HG LEU 87 far 0 60 0 - 9.9-14.4 Violated in 1 structures by 0.01 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 = 0.95: H VAL 88 + HG LEU 87 OK 95 97 98 100 1.6-5.3 1118=93, 1119/3.0=81, 364/3100=77, 3098/2.1=73...(12) H VAL 88 - HG LEU 387 far 15 97 15 - 3.0-9.0 Violated in 4 structures by 0.02 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 = 0.73: HZ PHE 47 + HB3 LEU 87 OK 73 92 88 91 3.0-6.1 3153/5.8=56, 321/4.2=55, 2.2/314=41, 3105/1.8=20 H LEU 86 - HB3 LEU 87 far 15 100 15 - 5.0-6.3 HD1 TRP 72 - HB3 LEU 87 far 13 87 15 - 4.3-10.8 HZ PHE 47 - HB3 LEU 387 far 7 92 8 - 5.4-11.8 H LEU 86 - HB3 LEU 387 far 0 100 0 - 6.1-9.1 HD1 TRP 72 - HB3 LEU 387 far 0 87 0 - 9.0-14.2 Violated in 8 structures by 0.12 A. Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 1 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 1.8-4.3 4.2=100 H VAL 88 - HB3 LEU 387 poor 20 100 20 - 2.5-8.6 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 5.09 A increased from 4.79 A): 2 out of 6 assignments used, quality = 0.95: H LEU 86 + HB2 LEU 87 OK 93 96 98 100 3.6-5.2 363/1110=88, 1097/3.1=71, 377/3.0=56, 362/4.2=48...(14) HZ PHE 47 + HB2 LEU 87 OK 27 78 38 94 4.2-6.4 3103/1.8=70, 3153/5.8=47, 321/4.2=41, ~314=30 HD1 TRP 72 - HB2 LEU 87 far 7 71 10 - 3.9-11.0 HZ PHE 47 - HB2 LEU 387 far 0 78 0 - 5.6-12.4 H LEU 86 - HB2 LEU 387 far 0 96 0 - 6.4-9.8 HD1 TRP 72 - HB2 LEU 387 far 0 71 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 2.3-2.9 4.0=100 H LEU 87 - HB2 LEU 387 far 5 97 5 - 3.8-8.4 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 = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 1.6-4.3 4.2=100 H VAL 88 - HB2 LEU 387 far 2 100 3 - 4.3-9.3 Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 3.4-3.6 4.0=100 H LEU 87 - HB3 LEU 387 far 2 97 3 - 4.4-7.7 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 11 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD1 LEU 87 + QD2 LEU 387 OK 64 100 73 89 1.3-3.4 3115/4280=29, 3116=28, 2.1/3111=18, 3.1/3113=11...(25) QD1 LEU 84 - QD2 LEU 387 far 17 100 18 - 1.4-4.3 QD1 LEU 84 - QD2 LEU 87 far 7 100 8 - 2.4-5.0 ?HB3 LEU 73 - QD2 LEU 87 far 2 95 3 - 2.3-5.7 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 3.2-6.9 QD1 LEU 65 - QD2 LEU 387 far 0 96 0 - 4.1-7.4 QD2 LEU 89 - QD2 LEU 387 far 0 100 0 - 6.4-9.4 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 7.0-8.6 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 9.9-11.8 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 = 0.98: QD1 LEU 73 + QD2 LEU 387 OK 87 99 88 100 2.7-4.1 4280=100, 4278/2.1=81, ~4186=46, ~4271=41...(22) QD1 LEU 73 + QD2 LEU 87 OK 84 99 85 100 1.8-4.8 3115/2.1=91, 2.1/3134=33, 3130/3.1=32, 1103/4.7=31...(25) ?HB3 LEU 73 - QD2 LEU 87 poor 13 39 33 - 2.3-5.7 ?HB3 LEU 73 - QD2 LEU 387 far 7 39 18 - 3.0-6.3 HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 5.3-9.9 HB3 ARG 44 - QD2 LEU 387 far 0 81 0 - 5.5-11.5 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 6.1-8.6 QD2 LEU 62 - QD2 LEU 387 far 0 96 0 - 6.1-8.6 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 68 100 78 88 1.3-3.7 2.1/3109=28, 3127=24, 3.0/3113=16, 3126/2.1=13...(19) HG LEU 84 - QD2 LEU 87 far 7 92 8 - 2.8-6.2 HG LEU 84 - QD2 LEU 387 far 2 92 3 - 1.9-5.9 HG LEU 86 - QD2 LEU 87 far 0 100 0 - 3.6-8.0 HG LEU 86 - QD2 LEU 387 far 0 100 0 - 3.8-8.7 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 5.0-9.1 HG3 PRO 112 - QD2 LEU 387 far 0 87 0 - 6.1-10.6 HB3 ARG 74 - QD2 LEU 387 far 0 99 0 - 6.4-9.4 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 7.1-9.9 QB ARG 48 - QD2 LEU 387 far 0 81 0 - 7.3-11.7 HB3 GLU 41 - QD2 LEU 87 far 0 99 0 - 8.2-12.0 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 8.3-11.3 HB3 GLU 41 - QD2 LEU 387 far 0 99 0 - 9.5-13.5 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 4 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-3.1 3.1=100 HB2 LEU 87 + QD2 LEU 387 OK 65 100 70 94 1.4-4.8 354=32, 3.1/3109=27, 3.0/3111=25, 3130/4280=24...(21) HB VAL 88 - QD2 LEU 87 far 7 100 8 - 3.3-6.8 HB VAL 88 - QD2 LEU 387 far 0 100 0 - 4.0-7.8 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): 3 out of 19 assignments used, quality = 0.99: QB LEU 84 + QD2 LEU 87 OK 94 100 95 99 1.1-4.1 3117/2.1=62, ~3123=42, 2.5/3124=37, ~3097=27...(21) QB LEU 84 + QD2 LEU 387 OK 78 100 93 85 1.4-3.6 2.5/3124=22, 3117/3109=22, 4272/2.1=20, 2939/4280=20...(17) HG2 ARG 70 + QD2 LEU 87 OK 35 97 55 65 1.5-5.7 2574/2.1=33, 5.0/278=18, ~2572=14, ~2573=14...(8) HG2 ARG 70 - QD2 LEU 387 poor 15 97 43 36 1.8-6.8 2574/3109=12, ~2570=7, ~2573=6, ~2567=6...(6) ?HB3 LEU 73 - QD2 LEU 87 poor 8 28 28 - 2.3-5.7 HB2 LEU 86 - QD2 LEU 87 far 7 98 8 - 3.5-7.5 ?HB3 LEU 73 - QD2 LEU 387 far 4 28 15 - 3.0-6.3 HB2 LEU 86 - QD2 LEU 387 far 0 98 0 - 4.5-8.5 QE MET 83 - QD2 LEU 87 far 0 87 0 - 5.0-7.2 QE MET 83 - QD2 LEU 387 far 0 87 0 - 5.6-7.6 HB2 LEU 62 - QD2 LEU 87 far 0 100 0 - 6.3-10.6 HB2 LEU 62 - QD2 LEU 387 far 0 100 0 - 6.6-11.2 QD LYS 80 - QD2 LEU 387 far 0 93 0 - 6.7-9.9 HG LEU 89 - QD2 LEU 387 far 0 73 0 - 6.8-10.5 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 7.1-9.4 QB ARG 48 - QD2 LEU 387 far 0 65 0 - 7.3-11.7 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 7.8-11.4 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 8.3-11.3 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 8 assignments used, quality = 0.41: QD1 LEU 73 + QD1 LEU 87 OK 41 99 45 91 1.8-4.5 2.1/3133=27, 3110/2.1=19, 1918=17, 4280/3109=16...(22) ?HB3 LEU 73 - QD1 LEU 87 poor 11 39 28 - 2.4-5.4 QD1 LEU 73 - QD1 LEU 387 far 5 99 5 - 2.3-5.3 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 5.1-9.4 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 5.3-9.4 QD2 LEU 62 - QD1 LEU 387 far 0 96 0 - 6.1-9.6 HB3 ARG 44 - QD1 LEU 387 far 0 81 0 - 8.1-12.8 Violated in 14 structures by 0.47 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 6 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 78 100 85 93 1.3-3.4 3109=39, 3111/2.1=23, 3113/3.1=14, 2.1/3126=12...(28) ?HB3 LEU 73 - QD1 LEU 87 poor 16 100 28 57 2.4-5.4 1895/3115=24, 1894/3133=13, 204/205=9, 1933=9...(10) HG LEU 65 - QD1 LEU 87 far 0 63 0 - 4.7-9.4 HG LEU 65 - QD1 LEU 387 far 0 63 0 - 5.9-10.0 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 2 out of 20 assignments used, quality = 0.94: QB LEU 84 + QD1 LEU 87 OK 93 100 95 98 1.2-3.4 2.5/3123=51, 322=40, 3.1/3097=26, 8.1/3049=20...(24) QB LEU 84 + QD1 LEU 387 OK 20 100 30 68 1.3-4.9 3114/2.1=16, 2938/4186=13, 4248/2431=11, 322=9...(17) HG2 ARG 70 - QD1 LEU 387 poor 19 97 20 - 2.5-7.5 HG2 ARG 70 - QD1 LEU 87 poor 16 97 28 61 1.3-5.2 2574=28, 2.5/2573=15, 1.8/2572=15, 3114/2.1=7...(9) ?HB3 LEU 73 - QD1 LEU 87 poor 10 28 38 - 2.4-5.4 HB2 LEU 86 - QD1 LEU 387 far 2 98 3 - 2.2-10.7 HB2 LEU 86 - QD1 LEU 87 far 0 98 0 - 3.9-5.8 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.2-6.6 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 5.9-8.0 QE MET 83 - QD1 LEU 387 far 0 87 0 - 5.9-8.7 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 6.1-11.4 QD LYS 80 - QD1 LEU 387 far 0 93 0 - 6.4-12.0 HB2 LEU 62 - QD1 LEU 387 far 0 100 0 - 6.7-12.2 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 7.4-10.6 HG LEU 89 - QD1 LEU 387 far 0 73 0 - 7.4-11.9 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 8.4-11.7 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 8.8-11.6 QB ARG 48 - QD1 LEU 387 far 0 65 0 - 9.4-12.7 HB2 LEU 45 - QD1 LEU 87 far 0 100 0 - 9.5-12.7 Violated in 1 structures by 0.01 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 2 out of 13 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 OK 25 100 28 90 1.7-5.3 2.1/3109=29, 3111/2.1=26, 3126=21, 3132/4186=15...(22) HG LEU 84 - QD1 LEU 387 far 11 92 13 - 2.2-7.3 HG LEU 84 - QD1 LEU 87 far 9 92 10 - 2.4-5.0 HG LEU 86 - QD1 LEU 387 far 2 100 3 - 2.1-10.6 HG LEU 86 - QD1 LEU 87 far 2 100 3 - 3.3-6.0 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 4.3-9.8 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 5.4-9.8 HB3 GLU 41 - QD1 LEU 87 far 0 99 0 - 5.9-11.6 HB3 ARG 74 - QD1 LEU 387 far 0 99 0 - 6.5-10.5 HG3 PRO 112 - QD1 LEU 387 far 0 87 0 - 7.1-11.5 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 8.4-11.7 QB ARG 48 - QD1 LEU 387 far 0 81 0 - 9.4-12.7 Violated in 0 structures by 0.00 A. Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 1 out of 5 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.0-3.1 3.1=100 HB2 LEU 87 - QD1 LEU 387 far 17 99 18 - 3.0-6.2 HB VAL 88 - QD1 LEU 87 far 10 97 10 - 2.2-6.8 HB VAL 88 - QD1 LEU 387 far 0 97 0 - 3.9-8.9 HG2 GLU 41 - QD1 LEU 87 far 0 89 0 - 7.7-13.1 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 7 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 1.2-3.5 318=49, 2.5/3117=46, 3.0/3097=33, 3124/2.1=31...(19) HA LEU 84 - QD1 LEU 387 poor 20 100 20 - 2.2-6.0 HA LEU 62 - QD1 LEU 87 far 0 81 0 - 6.3-10.3 HA LEU 62 - QD1 LEU 387 far 0 81 0 - 6.9-11.0 HA2 GLY 94 - QD1 LEU 387 far 0 100 0 - 8.6-16.2 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 9.0-12.0 HA3 GLY 94 - QD1 LEU 387 far 0 63 0 - 9.7-17.1 Violated in 1 structures by 0.01 A. Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 2 out of 9 assignments used, quality = 0.99: HA LEU 84 + QD2 LEU 87 OK 97 100 98 100 1.8-4.2 3123/2.1=86, 3017/4.7=38, ~3117=35, 3128/2.1=34...(17) HA LEU 84 + QD2 LEU 387 OK 58 100 65 89 2.1-4.6 2940/4280=33, 3123/3109=31, 2.5/3114=25, 3128/2.1=14...(15) HA LEU 62 - QD2 LEU 87 far 0 81 0 - 5.9-9.2 HA LEU 62 - QD2 LEU 387 far 0 81 0 - 6.6-10.1 HA2 GLY 94 - QD2 LEU 87 far 0 100 0 - 8.5-14.2 HA LEU 45 - QD2 LEU 87 far 0 100 0 - 9.2-12.0 HA2 GLY 94 - QD2 LEU 387 far 0 100 0 - 9.7-15.2 HA LEU 45 - QD2 LEU 387 far 0 100 0 - 9.8-13.9 HA3 GLY 94 - QD2 LEU 87 far 0 63 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 5.36 A increased from 4.51 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + HG LEU 87 OK 92 99 93 100 2.9-5.7 3115/2.1=100, 1103/3100=68, 3130/3.0=66, 2.1/3132=61...(19) QD1 LEU 73 + HG LEU 387 OK 74 99 75 100 3.9-6.7 4280/2.1=100, 4278=99, ~4229=85, ~4186=78...(18) ?HB3 LEU 73 - HG LEU 387 far 6 39 15 - 5.2-9.8 ?HB3 LEU 73 - HG LEU 87 poor 6 39 68 22 3.1-6.4 1777/3132=8, 206/203=7, 195/190=6, 2940/3128=1 HB3 ARG 44 - HG LEU 87 far 2 81 3 - 5.5-12.2 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 6.8-10.1 QD2 LEU 62 - HG LEU 387 far 0 96 0 - 7.5-11.1 HB3 ARG 44 - HG LEU 387 far 0 81 0 - 8.6-14.7 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 + HG LEU 387 OK 28 100 30 95 1.7-5.3 3115/4278=46, 3109/2.1=30, 2.1/3111=27, 3121=20...(24) ?HB3 LEU 73 - HG LEU 87 far 14 95 15 - 3.1-6.4 QD1 LEU 84 - HG LEU 387 far 2 100 3 - 3.2-7.0 QD1 LEU 84 - HG LEU 87 far 0 100 0 - 3.8-6.0 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 4.1-8.3 QD1 LEU 65 - HG LEU 387 far 0 96 0 - 4.6-9.9 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 7.4-9.6 QD2 LEU 89 - HG LEU 387 far 0 100 0 - 8.4-13.0 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 95 100 98 98 1.3-3.7 3111=40, 3109/2.1=36, 354/3.0=24, 3110/4278=24...(26) ?HB3 LEU 73 - HG LEU 87 poor 15 100 28 54 3.1-6.4 1894/3132=18, 1933/2.1=17, 1895/3125=11, 204/203=11...(6) HG LEU 65 - HG LEU 87 far 0 63 0 - 5.4-10.5 HG LEU 65 - HG LEU 387 far 0 63 0 - 6.9-12.8 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 5.10 A increased from 4.53 A): 2 out of 6 assignments used, quality = 0.90: HA LEU 84 + HG LEU 87 OK 85 100 85 100 1.7-5.0 3123/2.1=98, 3124/2.1=58, 3017/3100=56, ~3117=53...(18) HA LEU 84 + HG LEU 387 OK 35 100 38 93 3.7-7.3 2940/4278=50, 3124/2.1=35, ~3114=23, 3124/3111=21...(12) HA LEU 62 - HG LEU 87 far 0 92 0 - 6.7-11.7 HA LYS 80 - HG LEU 87 far 0 73 0 - 7.5-12.0 HA LEU 62 - HG LEU 387 far 0 92 0 - 7.6-12.8 HA LYS 80 - HG LEU 387 far 0 73 0 - 8.0-12.4 Violated in 0 structures by 0.00 A. Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 8 assignments used, quality = 0.00: HG2 ARG 70 + HB2 LEU 87 far 4 73 5 - 3.1-7.8 ?HB3 LEU 73 + HB2 LEU 87 far 3 32 10 - 3.4-7.2 HG2 ARG 70 + HB2 LEU 387 far 0 73 0 - 5.0-10.6 HG LEU 89 + HB2 LEU 87 far 0 97 0 - 7.2-9.9 HG LEU 89 + HB2 LEU 387 far 0 97 0 - 9.0-14.3 QD LYS 80 + HB2 LEU 87 far 0 81 0 - 9.6-13.2 QD LYS 80 + HB2 LEU 387 far 0 81 0 - 9.7-14.5 Violated in 18 structures by 1.39 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 = 0.52: QD1 LEU 73 + HB2 LEU 87 OK 52 100 53 100 3.5-6.5 3115/3.1=98, 1103/1110=77, 3110/3.1=44, ~3133=43...(19) ?HB3 LEU 73 - HB2 LEU 87 poor 14 39 35 - 3.4-7.2 QD1 LEU 73 - HB2 LEU 387 far 10 100 10 - 4.8-7.3 QD2 LEU 62 - HB2 LEU 87 far 5 99 5 - 5.2-10.8 QD2 LEU 62 - HB2 LEU 387 far 2 99 3 - 5.7-11.7 HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 6.0-11.7 HB3 ARG 44 - HB2 LEU 387 far 0 92 0 - 8.9-15.8 Violated in 12 structures by 0.30 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 5.23 A increased from 4.41 A): 2 out of 10 assignments used, quality = 0.94: HA LEU 84 + HB2 LEU 87 OK 88 97 90 100 2.5-5.1 3123/3.1=82, 3017/4.0=69, 3128/3.0=49, 3124/3.1=47...(14) HA ARG 66 + HB2 LEU 87 OK 48 65 83 90 1.6-5.2 4226/3.1=58, 4234/6.7=37, 4273/3.1=28, 3845/6.7=25...(8) HA ARG 66 - HB2 LEU 387 poor 12 65 43 42 3.2-8.0 4226/354=23, 4226/3.1=12, ~2427=10, ~2413=5 HA LEU 84 - HB2 LEU 387 far 0 97 0 - 6.0-8.3 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 6.3-10.3 HA LEU 62 - HB2 LEU 387 far 0 99 0 - 6.9-11.7 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 7.0-11.5 HA2 GLY 94 - HB2 LEU 387 far 0 90 0 - 8.9-18.3 HA LYS 80 - HB2 LEU 387 far 0 89 0 - 9.2-13.2 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HG LEU 87 OK 85 100 85 100 1.4-5.5 ~3115=70, 3133/2.1=58, 1102/3100=52, 3134/2.1=41...(22) QD2 LEU 73 + HG LEU 387 OK 45 100 45 100 3.1-6.3 2.1/4278=94, 4186/2.1=83, ~4270=69, ~4229=67...(19) Violated in 5 structures by 0.14 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + QD1 LEU 87 OK 92 100 93 100 1.2-3.7 2.1/3115=88, 1102/1104=37, 3132/2.1=34, 3134/2.1=31...(27) QD2 LEU 73 + QD1 LEU 387 OK 50 100 50 100 1.7-5.4 4186=92, 4187/3049=57, ~4229=48, ~4278=45...(26) Violated in 3 structures by 0.03 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 4.04 A increased from 3.40 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + QD2 LEU 387 OK 87 100 88 100 1.6-5.3 2.1/4280=83, 4186/2.1=73, ~4270=57, ~4278=52...(21) QD2 LEU 73 + QD2 LEU 87 OK 85 100 85 100 1.3-5.1 ~3115=58, 3133/2.1=50, 3132/2.1=39, 2.1/3110=37...(29) Violated in 3 structures by 0.10 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 12 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 88 - HB VAL 388 far 2 100 3 - 3.5-7.5 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.7-8.5 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 5.9-12.7 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.1-10.1 QD2 LEU 86 - HB VAL 388 far 0 83 0 - 7.4-11.8 QD1 LEU 93 - HB VAL 388 far 0 71 0 - 8.9-15.3 QD2 LEU 118 - HB VAL 88 far 0 100 0 - 8.9-13.9 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 9.3-18.2 HB3 LEU 96 - HB VAL 88 far 0 97 0 - 9.7-15.2 Violated in 0 structures by 0.00 A. Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 1 out of 9 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG2 VAL 88 - QG1 VAL 388 poor 20 100 20 - 1.9-6.3 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.1-10.0 QG1 VAL 119 - QG1 VAL 388 far 0 76 0 - 8.8-11.6 QG2 VAL 88 - QG1 VAL 377 far 0 99 0 - 9.3-12.8 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 15 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 17 100 18 - 1.9-6.3 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.0-6.3 QD2 LEU 86 - QG2 VAL 388 far 0 83 0 - 4.6-8.7 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.2-9.8 QD1 LEU 93 - QG2 VAL 388 far 0 71 0 - 8.1-12.3 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.8-12.7 QG2 VAL 77 - QG2 VAL 388 far 0 73 0 - 8.8-14.6 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 8.8-12.5 HB3 LEU 96 - QG2 VAL 388 far 0 97 0 - 9.3-14.9 QG1 VAL 77 - QG2 VAL 388 far 0 99 0 - 9.3-12.8 HB3 LEU 96 - QG2 VAL 88 far 0 97 0 - 9.8-13.5 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 0 out of 12 assignments used, quality = 0.00: HB2 LEU 62 + HA VAL 388 far 4 87 5 - 2.2-10.7 HB2 LEU 62 + HA VAL 88 far 4 87 5 - 4.2-8.0 HG LEU 89 + HA VAL 88 far 0 100 0 - 5.6-7.8 HG2 ARG 70 + HA VAL 88 far 0 97 0 - 5.7-11.6 QB LEU 84 + HA VAL 88 far 0 81 0 - 6.4-8.9 HB2 LEU 86 + HA VAL 88 far 0 57 0 - 6.4-8.2 HB2 LEU 86 + HA VAL 388 far 0 57 0 - 6.9-14.7 QB LEU 84 + HA VAL 388 far 0 81 0 - 7.1-9.1 HB2 LEU 45 + HA VAL 88 far 0 81 0 - 8.9-12.0 HG2 ARG 70 + HA VAL 388 far 0 97 0 - 9.5-13.2 Violated in 18 structures by 0.54 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 5.50 A increased from 4.67 A): 3 out of 6 assignments used, quality = 0.91: QB ARG 66 + HA VAL 88 OK 74 85 88 100 2.6-6.1 4199/3.2=66, ~4234=66, ~3844=62, ~2429=62...(23) QB ARG 66 + HA VAL 388 OK 45 85 55 97 3.3-6.6 ~2440=46, 4199/3.2=30, 2448/3.0=25, 2425/676=22...(17) HB3 PRO 112 + HA VAL 88 OK 33 63 53 100 4.2-7.0 ~3777=63, ~4232=63, ~3794=62, ~3789=58...(13) QB ALA 61 - HA VAL 88 poor 20 95 28 75 4.4-9.0 1597/3140=58, 6.0/3141=29, 1166/3158=16 HB3 PRO 112 - HA VAL 388 far 0 63 0 - 6.5-12.3 QB ALA 61 - HA VAL 388 far 0 95 0 - 6.5-10.6 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 = 0.93: QD2 LEU 65 + HA VAL 88 OK 93 97 98 99 1.2-5.0 291/3153=59, 2405/3154=52, 1153/3155=48, ~2365=38...(12) HG2 ARG 44 - HA VAL 88 far 4 89 5 - 3.6-9.0 QD2 LEU 65 - HA VAL 388 far 0 97 0 - 6.0-8.6 Violated in 1 structures by 0.01 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.50 A increased from 5.12 A): 2 out of 8 assignments used, quality = 0.76: QD2 LEU 62 + HA VAL 88 OK 65 97 68 100 1.9-7.1 3148/676=90, 4207/3.2=89, 2314/3.6=78, 1124/3.0=69...(15) QD2 LEU 62 + HA VAL 388 OK 32 97 38 88 2.7-8.8 ~4300=70, 2262/3.2=25, 2310/95=21, ~2270=18...(6) HB3 ARG 44 - HA VAL 88 far 12 100 13 - 3.9-9.1 QD1 LEU 73 - HA VAL 88 far 0 90 0 - 7.6-10.0 QD1 LEU 73 - HA VAL 388 far 0 90 0 - 8.7-10.8 HB3 ARG 44 - HA VAL 388 far 0 100 0 - 9.6-18.3 Violated in 2 structures by 0.01 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 87 + QG2 VAL 88 OK 34 100 58 60 2.3-4.7 4.2/1121=27, 1110/1107=19, 5.8/676=13, 6.4/1138=10...(6) HB2 LEU 87 - QG2 VAL 388 far 7 100 8 - 2.6-7.4 HB VAL 88 - QG2 VAL 388 far 0 100 0 - 3.5-6.5 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 9 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 2 100 3 - 3.1-6.5 HB2 LEU 87 - QG1 VAL 388 far 0 100 0 - 3.4-9.5 HB VAL 88 - QG1 VAL 388 far 0 99 0 - 3.5-7.5 HG3 GLU 60 - QG1 VAL 388 far 0 73 0 - 6.2-11.0 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 7.0-10.9 HB2 LEU 87 - QG1 VAL 377 far 0 100 0 - 9.1-12.9 HB2 LEU 87 - QG1 VAL 77 far 0 100 0 - 9.4-11.8 HG2 GLU 41 - QG1 VAL 77 far 0 93 0 - 9.8-15.2 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 14 assignments used, quality = 0.95: QG ARG 66 + QG2 VAL 88 OK 91 99 93 100 1.4-4.5 3.4/4234=75, 2.1/3145=71, 2411=64, 942/944=41...(19) QG ARG 66 + QG2 VAL 388 OK 46 99 55 86 1.3-6.9 2411=33, 2.1/2425=23, 2.5/3150=19, ~4199=18...(15) QB ALA 95 - QG2 VAL 388 far 0 95 0 - 5.3-8.7 QB ALA 95 - QG2 VAL 88 far 0 95 0 - 5.5-7.7 QG ARG 48 - QG2 VAL 88 far 0 85 0 - 5.9-10.7 QG ARG 74 - QG2 VAL 88 far 0 95 0 - 6.0-10.8 QG ARG 48 - QG2 VAL 388 far 0 85 0 - 6.7-11.4 QB ALA 43 - QG2 VAL 88 far 0 97 0 - 6.9-8.7 QG ARG 74 - QG2 VAL 388 far 0 95 0 - 7.2-11.8 QB ALA 43 - QG2 VAL 388 far 0 97 0 - 7.6-10.7 HG2 LYS 80 - QG2 VAL 88 far 0 76 0 - 7.9-13.8 HG LEU 45 - QG2 VAL 88 far 0 90 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 2 out of 11 assignments used, quality = 0.91: QB ARG 66 + QG2 VAL 88 OK 88 95 95 98 1.5-3.4 2.5/4234=60, 2425=41, 3147/2.1=36, 3.3/944=28...(18) QB ARG 66 + QG2 VAL 388 OK 27 95 45 64 1.3-6.1 2425=16, 3147/2.1=16, 2.1/3144=14, 3.2/3150=9...(12) HG2 GLN 91 - QG2 VAL 388 far 15 97 15 - 2.2-7.4 HG2 GLN 91 - QG2 VAL 88 far 7 97 8 - 3.2-5.9 HG3 PRO 112 - QG2 VAL 88 far 3 68 5 - 2.8-6.6 HG LEU 84 - QG2 VAL 88 far 0 60 0 - 4.8-8.1 HG3 PRO 112 - QG2 VAL 388 far 0 68 0 - 5.0-9.3 HG LEU 84 - QG2 VAL 388 far 0 60 0 - 6.6-8.8 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 8.5-13.6 HG LEU 96 - QG2 VAL 88 far 0 68 0 - 9.3-13.5 HB2 LYS 80 - QG2 VAL 388 far 0 71 0 - 9.5-13.8 Violated in 2 structures by 0.01 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 4.00 A increased from 3.20 A): 4 out of 21 assignments used, quality = 0.92: QB GLU 76 + QG1 VAL 77 OK 72 77 98 95 3.0-3.9 4.0/2763=41, 2.5/2779=38, 5.6=36, 5.5/672=35...(10) QB GLU 76 + QG1 VAL 377 OK 51 77 73 92 1.7-3.7 2.5/2779=45, ~4159=40, 1731/2.1=35, 2.5/2753=24...(10) HB2 LEU 65 + QG1 VAL 88 OK 30 78 40 97 1.7-5.4 2365=68, 1.8/2364=54, 4.2/945=28, 6.1/3845=22...(11) QG PRO 75 + QG1 VAL 377 OK 21 86 58 42 1.7-5.6 4.8/2770=13, ~1735=13, 7.5/2779=8, 1731/2.1=6...(7) QG PRO 75 - QG1 VAL 77 far 11 86 13 - 4.0-4.9 QB ARG 70 - QG1 VAL 377 far 2 97 3 - 3.7-7.9 HB2 LEU 65 - QG1 VAL 388 far 0 78 0 - 4.5-7.9 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 5.5-8.0 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 5.6-8.5 QB ARG 70 - QG1 VAL 388 far 0 97 0 - 6.1-9.5 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 6.3-14.6 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.3-10.2 HG LEU 93 - QG1 VAL 388 far 0 63 0 - 7.0-14.7 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 8.2-11.3 HB VAL 104 - QG1 VAL 88 far 0 100 0 - 8.9-12.6 HB3 GLN 101 - QG1 VAL 88 far 0 87 0 - 9.3-13.9 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 9.5-12.5 HB3 GLU 81 - QG1 VAL 77 far 0 59 0 - 9.9-12.0 HB3 GLU 81 - QG1 VAL 377 far 0 59 0 - 9.9-13.7 QG PRO 75 - QG1 VAL 388 far 0 87 0 - 10.0-12.5 HB3 GLU 81 - QG1 VAL 388 far 0 60 0 - 10.0-15.4 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 1 out of 10 assignments used, quality = 0.37: QB ARG 66 + QG1 VAL 88 OK 37 100 38 98 1.8-4.5 3145/2.1=48, ~4234=29, ~3844=27, ~2429=27...(22) QB ARG 66 - QG1 VAL 388 poor 16 100 23 71 1.6-7.0 2.1/4198=15, 3145/2.1=15, 6.3/4282=13, 2426=11...(15) HG2 GLN 91 - QG1 VAL 388 far 15 87 18 - 1.6-7.9 HG2 GLN 91 - QG1 VAL 88 poor 11 87 28 44 2.5-6.1 5.4/1169=15, 5.2/1159=15, 7.8/2760=7, 1.8/4197=6...(7) HB2 LYS 80 - QG1 VAL 377 far 0 88 0 - 5.4-9.8 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 6.2-8.8 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 7.2-10.2 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 7.5-12.0 QB ARG 66 - QG1 VAL 377 far 0 99 0 - 8.3-12.2 HG LEU 96 - QG1 VAL 388 far 0 87 0 - 9.8-13.4 Violated in 19 structures by 1.19 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.40: QD2 LEU 62 + QG2 VAL 88 OK 40 100 40 99 1.8-5.7 4207/2.1=84, 2314/4.1=37, 1124/1121=33, ~2288=28...(12) QD2 LEU 62 - QG2 VAL 388 far 10 100 10 - 3.1-5.9 HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 4.4-10.1 QD1 LEU 73 - QG2 VAL 88 far 0 99 0 - 5.1-7.7 QD1 LEU 73 - QG2 VAL 388 far 0 99 0 - 6.1-8.1 HB3 ARG 44 - QG2 VAL 388 far 0 99 0 - 6.5-13.6 Violated in 17 structures by 0.59 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QG2 VAL 88 far 17 100 18 - 2.8-5.3 HG2 PRO 112 + QG2 VAL 388 far 0 100 0 - 4.0-8.5 Violated in 20 structures by 0.94 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 5.03 A increased from 4.03 A): 2 out of 7 assignments used, quality = 0.94: HD2 ARG 66 + QG2 VAL 88 OK 88 96 93 100 1.7-5.5 3.2/3145=71, 184/4234=64, 2.5/3144=58, 2441/944=43...(13) HD2 ARG 66 + QG2 VAL 388 OK 52 96 63 88 1.5-9.4 2.5/2411=29, 3.2/2425=24, ~4198=19, ~4199=19...(14) HA CYS 69 - QG2 VAL 88 far 9 92 10 - 4.8-7.5 HA CYS 69 - QG2 VAL 388 far 2 92 3 - 5.3-9.8 HB2 PHE 92 - QG2 VAL 88 far 0 100 0 - 5.6-7.5 HB2 PHE 92 - QG2 VAL 388 far 0 100 0 - 6.6-9.3 HB2 CYS 49 - QG2 VAL 88 far 0 83 0 - 9.5-12.2 Violated in 1 structures by 0.00 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 GLU 85 - QG2 VAL 88 poor 19 100 35 56 2.0-5.0 3045/1121=46, 6.6/1107=14, 8.6/3142=3, 325/6.4=2 HA ALA 63 - QG2 VAL 88 poor 10 63 35 44 2.8-5.8 5.9/3148=22, 2319/944=14, ~4205=9, 2418/2411=5 HA ALA 63 - QG2 VAL 388 poor 6 63 45 21 1.7-7.2 ~4198=6, ~4205=5, 2319/3162=4, 2.1/4230=4 HA GLU 85 - QG2 VAL 388 far 0 100 0 - 5.6-8.3 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 5.9-8.5 HA LEU 68 - QG2 VAL 388 far 0 99 0 - 7.2-10.2 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 8.4-12.6 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.1-11.2 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 9.6-12.4 HA TYR 52 - QG2 VAL 388 far 0 63 0 - 9.8-13.0 Violated in 6 structures by 0.11 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.22: H GLY 128 + HB2 PRO 126 OK 22 89 100 25 2.3-4.4 7.1=24 H ARG 70 - HB VAL 88 far 0 96 0 - 4.8-9.0 H ARG 70 - HB VAL 388 far 0 96 0 - 6.9-11.3 H ALA 115 - HB VAL 88 far 0 100 0 - 8.3-12.2 H VAL 104 - HB2 PRO 126 far 0 80 0 - 9.3-18.3 Violated in 4 structures by 0.02 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.90: HZ PHE 47 + HA VAL 88 OK 90 96 95 100 1.8-4.3 88=89, 2.2/3154=67, 321/3.0=35, 1150/3155=34...(10) HZ PHE 47 - HA VAL 388 far 0 96 0 - 4.4-12.7 H LEU 86 - HA VAL 88 far 0 100 0 - 6.5-7.8 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 7.3-12.6 H LEU 86 - HA VAL 388 far 0 100 0 - 8.9-12.2 Violated in 1 structures by 0.02 A. Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 1 out of 9 assignments used, quality = 0.97: QE PHE 47 + HA VAL 88 OK 97 100 98 100 1.3-3.6 95=96, 2.2/3153=78, 316/3.2=49, ~3165=36...(14) QE PHE 47 - HA VAL 388 far 2 100 3 - 4.5-10.8 H GLU 67 - HA VAL 88 far 0 87 0 - 5.9-7.9 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.0-9.0 H GLU 67 - HA VAL 388 far 0 87 0 - 6.4-10.0 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 6.4-9.1 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.4-12.3 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.6-14.6 H TRP 72 - HA VAL 88 far 0 73 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.99: H GLN 91 + HA VAL 88 OK 99 99 100 100 2.6-4.3 1150/3153=64, 413/3158=56, 1159/3.2=56, 1153/3140=47...(11) H GLN 91 - HA VAL 388 far 2 99 3 - 5.0-13.2 H ALA 115 - HA VAL 88 far 0 76 0 - 9.4-12.7 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 6 assignments used, quality = 0.96: H LEU 89 + HA VAL 88 OK 96 96 100 100 3.2-3.6 3.6=100 H LEU 68 - HA VAL 88 far 0 99 0 - 5.7-7.1 H LEU 89 - HA VAL 388 far 0 96 0 - 6.2-10.9 H LEU 68 - HA VAL 388 far 0 99 0 - 8.2-12.1 H ALA 116 - HA VAL 88 far 0 93 0 - 9.2-12.2 H ALA 116 - HA VAL 388 far 0 93 0 - 10.0-15.9 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.4-2.9 3.0=100 H VAL 88 - HA VAL 388 far 0 92 0 - 5.8-10.3 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 2 assignments used, quality = 0.89: H PHE 92 + HA VAL 88 OK 89 92 98 100 2.6-4.9 413/3155=63, 1169/3.2=60, 1165/3.0=54, 425/3154=46...(11) H PHE 92 - HA VAL 388 far 0 92 0 - 6.7-12.7 Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 5 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 1.6-4.2 4.5=92, 3166/2.1=83, 365/3.9=58, 1138/2.1=43...(10) H LEU 68 - HB VAL 388 far 0 90 0 - 5.3-13.5 H LEU 68 - HB VAL 88 far 0 90 0 - 5.3-9.5 H LEU 89 - HB VAL 388 far 0 81 0 - 6.2-10.4 H ALA 116 - HB VAL 88 far 0 76 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 4.12 A increased from 3.87 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.3-3.9 3.9=100 H VAL 88 - HB VAL 388 far 0 92 0 - 5.1-9.5 Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 2 assignments used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.4-2.7 1121=92, 3.0/676=55, 2768/2.1=50, 401/4.1=33...(15) H VAL 88 - QG2 VAL 388 far 2 92 3 - 3.2-6.4 Violated in 0 structures by 0.00 A. Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.92: H ARG 66 + QG2 VAL 88 OK 89 97 93 100 1.4-4.0 3.0/4234=80, 944=75, 3.3/3145=54, 4.6/4235=45...(18) H ARG 66 + QG2 VAL 388 OK 29 97 40 74 2.3-7.9 944=22, 941/2425=18, 942/2411=17, 2767/2.1=15...(12) Violated in 0 structures by 0.00 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 1.4-3.6 4.1=100 H LEU 68 - QG2 VAL 88 far 9 73 13 - 4.0-6.5 H LEU 89 - QG2 VAL 388 far 0 60 0 - 4.6-7.2 H LEU 68 - QG2 VAL 388 far 0 73 0 - 4.9-9.8 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.50 A increased from 4.00 A): 3 out of 8 assignments used, quality = 0.99: QE PHE 47 + QG2 VAL 88 OK 96 98 98 100 1.8-4.4 316=82, 2.2/3165=80, 95/3.2=69, 2762/2.1=43...(18) H GLU 67 + QG2 VAL 88 OK 65 97 68 98 3.6-5.3 3.6/4234=79, 3.8/3145=55, 210/944=49, 4.5/3144=33...(7) QE PHE 47 + QG2 VAL 388 OK 25 98 30 85 2.3-6.7 2.2/294=81, 316=14, 2432/2411=3, 2432/2411=2...(6) H GLU 67 - QG2 VAL 388 poor 15 97 28 56 3.3-9.0 952/2425=19, 4.5/2411=17, 210/3162=15, 949/3150=13...(6) HH2 TRP 72 - QG2 VAL 388 far 10 83 13 - 3.7-8.2 HH2 TRP 72 - QG2 VAL 88 far 8 83 10 - 4.4-6.9 HZ2 TRP 72 - QG2 VAL 388 far 7 95 8 - 4.2-10.0 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 4.8-8.4 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.23: QD PHE 47 + QG2 VAL 88 OK 23 87 28 96 2.8-5.3 2.2/316=55, ~95=35, ~3154=35, ~3154=34...(8) QD PHE 47 - QG2 VAL 388 far 4 87 5 - 4.1-7.9 Violated in 14 structures by 0.40 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 8 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 1.3-3.6 4.1=83, 1130/2.1=68, 365/1122=46, 3813/3777=37...(18) H LEU 89 - QG1 VAL 388 far 0 81 0 - 4.6-8.4 H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.1-7.6 H LEU 68 - QG1 VAL 388 far 0 90 0 - 5.3-11.4 H SER 79 - QG1 VAL 77 far 0 95 0 - 5.6-6.7 H ALA 116 - QG1 VAL 88 far 0 76 0 - 5.6-8.4 H SER 79 - QG1 VAL 377 far 0 95 0 - 7.6-10.0 H ALA 116 - QG1 VAL 388 far 0 76 0 - 8.4-10.9 Violated in 0 structures by 0.00 A. Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 2.0-4.0 4.0=98, 3161/2.1=82, 401/4.1=42, ~676=40...(19) H VAL 88 - QG1 VAL 388 far 4 76 5 - 3.7-8.4 Violated in 1 structures by 0.00 A. Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.25 A increased from 4.00 A): 1 out of 9 assignments used, quality = 0.79: HB2 PHE 92 + HA LEU 89 OK 79 100 88 91 2.9-4.7 2.4/3192=47, 3185/856=46, 473/3.0=32, 4.0/2935=26...(6) HD2 ARG 66 - HA LEU 389 far 7 89 8 - 3.4-14.3 HE2 LYS 80 - HA GLN 82 far 0 52 0 - 5.9-8.8 HB2 PHE 92 - HA LEU 389 far 0 100 0 - 6.2-14.7 HD2 ARG 66 - HA LEU 89 far 0 89 0 - 6.2-12.6 HD2 ARG 66 - HA GLN 382 far 0 67 0 - 6.4-17.3 HE2 LYS 80 - HA GLN 382 far 0 52 0 - 7.3-22.4 HD2 ARG 66 - HA GLN 82 far 0 67 0 - 9.5-16.1 HA CYS 69 - HA LEU 89 far 0 97 0 - 9.6-12.0 Violated in 1 structures by 0.02 A. Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 1 out of 16 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-3.2 3.1=100 QD1 LEU 87 -?HB3 LEU 73 poor 12 51 63 39 2.4-5.4 3133/1781=27, 3049/3051=10, 3095/191=6 QD1 LEU 84 -?HB3 LEU 73 poor 8 51 40 39 2.1-4.7 3067/1781=38, 8.6/3051=2 QD1 LEU 87 - HB3 LEU 89 far 2 100 3 - 3.9-6.5 QD1 LEU 84 -?HB3 LEU 373 far 1 51 3 - 4.1-7.7 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 5.1-7.4 QD1 LEU 87 - HB3 LEU 389 far 0 100 0 - 6.5-10.1 QD1 LEU 65 - HB3 LEU 389 far 0 96 0 - 6.6-10.3 QD2 LEU 89 - HB3 LEU 389 far 0 100 0 - 7.0-15.3 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.5-9.9 QD1 LEU 84 - HB3 LEU 389 far 0 100 0 - 8.6-12.5 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 22 assignments used, quality = 0.96: HG LEU 89 + HB3 LEU 89 OK 96 96 100 100 2.2-2.8 3.0=100 HB2 LEU 86 - HB3 LEU 89 far 14 81 18 - 3.6-6.1 HG2 ARG 70 -?HB3 LEU 373 poor 11 51 23 - 2.5-7.0 QB LEU 84 -?HB3 LEU 73 far 8 45 18 - 3.5-6.4 HB2 LEU 86 - HB3 LEU 389 far 0 81 0 - 5.3-17.7 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 5.8-10.3 QB LEU 84 - HB3 LEU 89 far 0 96 0 - 5.9-8.4 HB2 LEU 62 - HB3 LEU 389 far 0 98 0 - 6.2-13.3 QB LEU 84 - HB3 LEU 389 far 0 96 0 - 6.8-11.1 HG2 ARG 70 - HB3 LEU 89 far 0 100 0 - 6.9-13.6 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 7.8-11.3 HG LEU 89 - HB3 LEU 389 far 0 96 0 - 8.0-17.9 HG2 ARG 70 - HB3 LEU 389 far 0 100 0 - 9.8-14.7 Violated in 0 structures by 0.00 A. Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 1 out of 16 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 far 7 96 8 - 3.7-6.6 HB2 GLN 64 - HB3 LEU 389 far 2 96 3 - 3.5-17.5 HG3 GLU 67 - HB3 LEU 389 far 0 89 0 - 6.1-18.6 HB2 LEU 89 - HB3 LEU 389 far 0 100 0 - 6.8-15.6 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 6.9-12.4 HG3 GLU 85 - HB3 LEU 389 far 0 96 0 - 7.7-16.8 HG2 PRO 40 - HB3 LEU 89 far 0 100 0 - 8.2-14.5 HG3 GLU 67 - HB3 LEU 89 far 0 89 0 - 9.8-15.1 QB GLN 107 - HB3 LEU 89 far 0 63 0 - 9.9-14.0 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 9 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 389 far 0 100 0 - 5.1-16.2 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 5.2-8.4 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 5.2-7.8 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 5.8-9.7 HB3 LEU 62 - HB2 LEU 389 far 0 76 0 - 6.2-12.2 HB3 LEU 89 - HB2 LEU 389 far 0 100 0 - 6.8-15.6 HB3 LEU 65 - HB2 LEU 389 far 0 96 0 - 6.8-13.0 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 9 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-2.8 3.0=100 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 5.1-9.5 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 5.4-8.6 HB3 LEU 86 - HG LEU 389 far 0 100 0 - 6.3-18.4 HB3 LEU 62 - HG LEU 389 far 0 76 0 - 6.8-13.7 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 7.1-11.5 HB3 LEU 89 - HG LEU 389 far 0 100 0 - 8.0-17.9 HB3 LEU 65 - HG LEU 389 far 0 96 0 - 9.3-14.7 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 0 100 0 - 5.0-16.4 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 5.5-8.7 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 5.9-8.0 QD1 LEU 87 - HG LEU 389 far 0 100 0 - 7.4-11.9 QD1 LEU 65 - HG LEU 389 far 0 96 0 - 7.9-11.1 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.0-11.6 QD2 LEU 45 - HG LEU 89 far 0 96 0 - 9.5-14.3 QD1 LEU 84 - HG LEU 389 far 0 100 0 - 10.0-13.9 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 10 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.2-3.0 3.0=100 HB2 GLN 64 - HG LEU 389 far 5 100 5 - 3.5-19.2 HG3 GLU 85 - HG LEU 89 far 2 85 3 - 4.6-8.2 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 5.2-11.2 HB2 LEU 89 - HG LEU 389 far 0 96 0 - 6.2-17.2 HG3 GLU 67 - HG LEU 389 far 0 73 0 - 7.2-20.3 HG3 GLU 85 - HG LEU 389 far 0 85 0 - 7.9-19.0 QB GLN 107 - HG LEU 89 far 0 81 0 - 8.1-13.2 HG3 GLU 114 - HG LEU 389 far 0 99 0 - 8.8-24.0 HG2 PRO 40 - HG LEU 89 far 0 97 0 - 9.5-16.2 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.44: QD2 LEU 62 + HA LEU 89 OK 44 100 45 99 1.7-7.8 2314/3.0=71, 4207/5.8=44, 3148/5.8=41, ~2297=34...(12) QD2 LEU 62 - HA LEU 389 far 7 100 8 - 2.8-8.3 QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.8-9.3 HB3 ARG 44 - HA LEU 89 far 0 100 0 - 7.4-12.4 QD1 LEU 73 - HA GLN 382 far 0 77 0 - 8.0-10.7 Violated in 20 structures by 1.50 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 13 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 1.9-2.9 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 4.3-7.6 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 5.2-9.0 HB3 LEU 86 - QD1 LEU 389 far 0 100 0 - 6.4-15.9 HB3 LEU 89 - QD1 LEU 389 far 0 100 0 - 6.5-15.8 HB3 LEU 65 - QD1 LEU 389 far 0 96 0 - 6.6-13.0 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 6.9-10.0 HB3 LEU 62 - QD1 LEU 389 far 0 76 0 - 7.2-12.9 HB3 LEU 86 - QD1 LEU 45 far 0 61 0 - 8.9-13.7 HB3 LEU 65 - QD1 LEU 45 far 0 54 0 - 9.3-11.5 HB3 LEU 89 - QD1 LEU 45 far 0 60 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 20 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD1 LEU 45 OK 45 45 100 100 1.9-2.4 3.1=96, ~1942=39, 3183/2.1=25, 1.8/1939=25...(13) HB2 LEU 86 - QD1 LEU 89 far 3 63 5 - 3.1-6.9 HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 5.2-8.2 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 5.5-8.7 HB2 LEU 86 - QD1 LEU 389 far 0 63 0 - 5.6-16.8 HG LEU 89 - QD1 LEU 389 far 0 100 0 - 5.9-16.7 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.1-11.1 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 6.5-10.1 HG2 ARG 70 - QD1 LEU 89 far 0 99 0 - 6.9-12.8 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 7.2-11.5 HB2 LEU 62 - QD1 LEU 389 far 0 90 0 - 7.3-12.8 QB LEU 84 - QD1 LEU 389 far 0 85 0 - 7.5-11.3 HB2 LEU 86 - QD1 LEU 45 far 0 31 0 - 7.6-13.0 HB2 LEU 45 - QD1 LEU 89 far 0 85 0 - 7.6-15.5 HG3 PRO 109 - QD1 LEU 389 far 0 96 0 - 8.8-19.9 HG LEU 89 - QD1 LEU 45 far 0 60 0 - 9.0-15.8 QD LYS 80 - QD1 LEU 89 far 0 100 0 - 9.8-14.4 HB3 ARG 108 - QD1 LEU 45 far 0 33 0 - 10.0-22.2 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 18 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 1.9-3.1 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 11 85 13 - 2.8-6.8 HB2 GLN 64 - QD1 LEU 389 far 2 100 3 - 2.8-16.7 HB2 PRO 38 - QD1 LEU 45 far 1 56 3 - 3.6-8.0 HG3 GLU 67 - QD1 LEU 389 far 0 73 0 - 4.2-17.6 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 5.4-8.5 HB2 LEU 89 - QD1 LEU 389 far 0 96 0 - 5.6-15.1 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 6.6-10.1 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 6.8-10.3 HG3 GLU 114 - QD1 LEU 389 far 0 99 0 - 7.2-20.1 HG3 GLU 67 - QD1 LEU 345 far 0 38 0 - 7.2-20.3 HG2 PRO 40 - QD1 LEU 89 far 0 97 0 - 7.4-13.5 HG3 GLU 67 - QD1 LEU 45 far 0 38 0 - 7.5-14.3 HG3 GLU 85 - QD1 LEU 389 far 0 85 0 - 7.7-16.2 HB2 GLN 64 - QD1 LEU 45 far 0 60 0 - 8.0-16.0 HG3 GLU 67 - QD1 LEU 89 far 0 73 0 - 9.3-15.1 HB2 GLN 64 - QD1 LEU 345 far 0 60 0 - 9.3-20.8 HG2 PRO 58 - QD1 LEU 389 far 0 89 0 - 9.8-15.7 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 6 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 5.7-8.7 QD1 LEU 89 - HG LEU 389 far 0 100 0 - 5.9-16.7 QD2 LEU 93 - HG LEU 389 far 0 81 0 - 7.1-19.5 QD1 LEU 45 - HG LEU 89 far 0 100 0 - 9.0-15.8 Violated in 0 structures by 0.00 A. Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 1 out of 21 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 1.9-2.9 3.1=100 HB2 GLN 64 - QD2 LEU 389 far 5 100 5 - 1.4-15.4 HG3 GLU 114 - QD2 LEU 89 far 5 99 5 - 3.6-7.5 HG3 GLU 67 - QD2 LEU 389 far 0 73 0 - 5.0-17.1 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 5.3-7.7 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 5.5-9.7 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 5.6-10.4 HB2 LEU 89 - QD2 LEU 389 far 0 96 0 - 6.0-14.4 HG3 GLU 114 - QD2 LEU 389 far 0 99 0 - 7.3-19.3 HG3 GLU 67 - QD2 LEU 345 far 0 70 0 - 7.6-19.6 HB2 GLN 64 - QD2 LEU 45 far 0 98 0 - 7.8-14.1 HB2 GLN 64 - QD2 LEU 345 far 0 98 0 - 8.0-19.5 HG3 GLU 85 - QD2 LEU 389 far 0 85 0 - 8.1-16.0 HG2 PRO 58 - QD2 LEU 389 far 0 89 0 - 8.2-13.5 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 8.6-12.2 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 8.6-13.6 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 9.2-11.0 HG3 GLU 67 - QD2 LEU 45 far 0 70 0 - 9.3-13.7 HG2 PRO 40 - QD2 LEU 89 far 0 97 0 - 9.4-15.2 QB GLN 107 - QD2 LEU 389 far 0 81 0 - 9.9-20.0 HB2 GLN 64 - QD2 LEU 89 far 0 100 0 - 10.0-13.6 Violated in 0 structures by 0.00 A. Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 2 out of 18 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 60 81 75 99 3.1-3.2 3.1=79, 1.8/1942=69, 2.9/764=37, ~1939=31...(11) HG3 PRO 109 - QD2 LEU 89 far 0 96 0 - 3.5-7.0 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 4.7-8.3 HG LEU 89 - QD2 LEU 389 far 0 100 0 - 5.0-16.4 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 5.3-8.2 HB2 LEU 86 - QD2 LEU 389 far 0 63 0 - 5.5-16.9 HB2 LEU 62 - QD2 LEU 389 far 0 90 0 - 5.9-11.0 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.4-10.9 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.1-11.3 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 7.1-9.2 HG3 PRO 109 - QD2 LEU 389 far 0 96 0 - 7.9-19.5 QB LEU 84 - QD2 LEU 389 far 0 85 0 - 8.1-11.6 HG2 ARG 70 - QD2 LEU 89 far 0 99 0 - 8.4-13.8 HB2 LEU 86 - QD2 LEU 45 far 0 59 0 - 8.6-14.2 HB2 LEU 45 - QD2 LEU 89 far 0 85 0 - 9.2-14.7 HG LEU 89 - QD2 LEU 45 far 0 98 0 - 9.5-14.3 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 3.36 A increased from 2.99 A): 1 out of 11 assignments used, quality = 1.00: HB3 LEU 89 + QD2 LEU 89 OK 100 100 100 100 2.4-3.2 3.1=100 HB3 LEU 62 - QD2 LEU 89 far 2 76 3 - 3.6-7.2 HB3 LEU 62 - QD2 LEU 389 far 0 76 0 - 5.7-11.3 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 5.9-9.2 HB3 LEU 86 - QD2 LEU 389 far 0 100 0 - 6.2-16.0 HB3 LEU 65 - QD2 LEU 389 far 0 96 0 - 6.4-12.2 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 6.4-8.5 HB3 LEU 89 - QD2 LEU 389 far 0 100 0 - 7.0-15.3 HB3 LEU 65 - QD2 LEU 45 far 0 92 0 - 8.6-11.0 HB3 LEU 86 - QD2 LEU 45 far 0 98 0 - 9.1-14.7 Violated in 0 structures by 0.00 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.78 A increased from 4.25 A): 1 out of 9 assignments used, quality = 0.92: HB2 PHE 92 + QD2 LEU 89 OK 92 100 93 99 2.1-4.8 3168/856=74, 2.4/3200=63, 3234=62, 473/3198=35...(9) HB2 CYS 49 - QD2 LEU 45 poor 12 83 30 47 2.4-6.8 2002/6.3=25, 7.3/748=25, 6.1/1944=3, 6.5/1943=2 HD2 ARG 66 - QD2 LEU 389 far 2 97 3 - 3.3-14.0 HD2 ARG 66 - QD2 LEU 89 far 0 97 0 - 5.1-12.7 HB2 PHE 92 - QD2 LEU 389 far 0 100 0 - 5.2-14.3 HD2 ARG 66 - QD2 LEU 345 far 0 94 0 - 6.8-16.1 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 8.4-10.9 HA CYS 69 - QD2 LEU 89 far 0 89 0 - 9.4-11.7 HB2 PHE 92 - QD2 LEU 45 far 0 98 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 7 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 2.4-5.1 1145=83, 3.6/363=80, 1146/3.0=73, 1144/3.0=71...(9) H GLY 94 - HG LEU 389 far 0 98 0 - 5.9-19.7 H GLU 90 - HG LEU 389 far 0 85 0 - 6.8-18.3 H GLY 94 - HG LEU 89 far 0 98 0 - 7.7-11.1 H ALA 117 - HG LEU 389 far 0 99 0 - 9.1-20.9 H ALA 61 - HG LEU 389 far 0 76 0 - 9.3-16.5 H ALA 117 - HG LEU 89 far 0 99 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 3.1-4.7 5.2=94, 3198/2.1=93, 1131/3.0=92, 3196/2.1=90...(12) H LEU 89 - HG LEU 389 far 0 100 0 - 7.3-15.4 H ALA 116 - HG LEU 89 far 0 100 0 - 7.3-10.7 H ALA 116 - HG LEU 389 far 0 100 0 - 7.7-19.4 H GLN 59 - HG LEU 389 far 0 85 0 - 8.1-15.0 H LEU 68 - HG LEU 389 far 0 100 0 - 8.5-18.9 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 10 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.1-3.0 3.9=100 H LEU 68 - HB3 LEU 389 far 0 95 0 - 6.8-17.3 H LEU 89 - HB3 LEU 389 far 0 99 0 - 7.7-13.8 H ALA 116 - HB3 LEU 89 far 0 99 0 - 7.9-11.2 H LEU 68 - HB3 LEU 89 far 0 95 0 - 8.8-12.0 H GLN 59 - HB3 LEU 389 far 0 97 0 - 9.2-14.7 H ALA 116 - HB3 LEU 389 far 0 99 0 - 9.9-18.3 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 6 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.2-3.0 3.9=100 H LEU 68 - HB2 LEU 389 far 0 100 0 - 5.7-16.9 H LEU 89 - HB2 LEU 389 far 0 100 0 - 7.1-13.0 H ALA 116 - HB2 LEU 89 far 0 100 0 - 8.3-10.4 H LEU 68 - HB2 LEU 89 far 0 100 0 - 9.4-12.8 H ALA 116 - HB2 LEU 389 far 0 100 0 - 9.8-17.6 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 2 out of 8 assignments used, quality = 0.85: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.7-2.9 3.0=100 H GLU 85 + HA GLN 82 OK 39 75 60 86 2.9-4.2 385=67, 356/3.6=35, 355/6.7=17, 1087/8.0=9...(6) HE21 GLN 71 - HA GLN 382 far 0 82 0 - 6.3-20.4 H GLU 85 - HA LEU 89 far 0 96 0 - 6.9-9.7 H GLU 85 - HA GLN 382 far 0 75 0 - 7.1-17.5 H GLN 82 - HA GLN 382 far 0 76 0 - 9.3-21.4 H LEU 118 - HA LEU 89 far 0 65 0 - 9.4-12.4 H GLU 85 - HA LEU 389 far 0 96 0 - 9.5-15.3 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 10 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-2.8 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.3-8.6 H LEU 68 - HA GLN 382 far 0 82 0 - 7.0-19.3 H LEU 89 - HA LEU 389 far 0 100 0 - 7.1-12.9 H GLN 59 - HA LEU 389 far 0 85 0 - 7.5-12.5 H LEU 68 - HA LEU 389 far 0 100 0 - 7.7-16.8 H ALA 116 - HA LEU 389 far 0 100 0 - 8.0-15.9 H LEU 89 - HA GLN 82 far 0 83 0 - 8.3-10.4 H LEU 68 - HA LEU 89 far 0 100 0 - 9.4-12.0 H GLN 59 - HA LEU 89 far 0 85 0 - 10.0-12.4 Violated in 0 structures by 0.00 A. Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 5.31 A increased from 4.99 A): 1 out of 9 assignments used, quality = 0.93: QD PHE 92 + HA LEU 89 OK 93 98 95 100 3.6-5.5 2.4/3168=92, 150/5.8=53, 3200/856=50, 2308/3177=49...(7) QD PHE 92 - HA LEU 389 far 2 98 3 - 5.5-11.7 HZ PHE 92 - HA LEU 89 far 0 89 0 - 6.9-9.1 HE22 GLN 59 - HA LEU 389 far 0 100 0 - 7.7-13.4 HZ PHE 92 - HA LEU 389 far 0 89 0 - 8.0-15.1 H LEU 96 - HA LEU 389 far 0 68 0 - 8.5-17.1 H PHE 50 - HA LEU 89 far 0 93 0 - 9.3-13.0 H LEU 96 - HA LEU 89 far 0 68 0 - 9.4-11.6 HE22 GLN 59 - HA LEU 89 far 0 100 0 - 9.9-14.6 Violated in 1 structures by 0.01 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.94: HA SER 111 + QD1 LEU 89 OK 94 96 100 99 1.9-3.9 3737=88, 3.0/3194=38, ~3199=32, 3.8/3753=29...(8) HA SER 111 - QD1 LEU 389 far 0 96 0 - 5.3-17.5 Violated in 0 structures by 0.00 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 = 0.95: H SER 111 + QD1 LEU 89 OK 95 100 95 100 3.3-5.2 3199/2.1=92, 3.0/3193=90, 3.5/3713=57, 3.5/3715=44...(7) H SER 111 - QD1 LEU 389 far 0 100 0 - 6.8-19.2 H GLN 107 - QD1 LEU 89 far 0 99 0 - 7.7-12.5 Violated in 0 structures by 0.00 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 1 out of 9 assignments used, quality = 0.59: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.2-4.2 4.4=100 H LEU 93 - QD1 LEU 89 far 3 60 5 - 4.3-7.9 H GLN 64 - QD1 LEU 389 far 0 73 0 - 5.0-14.3 H LEU 93 - QD1 LEU 389 far 0 60 0 - 7.3-16.8 H LEU 45 - QD1 LEU 89 far 0 99 0 - 7.4-13.8 H LEU 62 - QD1 LEU 89 far 0 92 0 - 7.4-11.4 H LEU 93 - QD1 LEU 45 far 0 30 0 - 8.1-14.5 H LEU 62 - QD1 LEU 389 far 0 92 0 - 8.8-12.2 H GLN 64 - QD1 LEU 89 far 0 73 0 - 9.0-13.0 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 9 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.9-4.4 4.7=84, 3198/2.1=79, 1131/3.1=76, 3187/2.1=58...(13) H LEU 68 - QD1 LEU 389 far 0 100 0 - 5.5-16.5 H ALA 116 - QD1 LEU 89 far 0 100 0 - 7.2-9.3 H LEU 89 - QD1 LEU 389 far 0 100 0 - 7.4-13.5 H ALA 116 - QD1 LEU 389 far 0 100 0 - 7.4-16.4 H LEU 68 - QD1 LEU 45 far 0 60 0 - 7.4-12.4 H LEU 68 - QD1 LEU 345 far 0 60 0 - 8.4-20.1 H GLN 59 - QD1 LEU 389 far 0 85 0 - 8.5-13.4 H LEU 68 - QD1 LEU 89 far 0 100 0 - 8.9-11.8 Violated in 1 structures by 0.01 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 4.56 A increased from 3.84 A): 2 out of 10 assignments used, quality = 0.99: H LEU 45 + QD2 LEU 45 OK 98 98 100 100 3.8-4.4 4.4=100 H LEU 93 + QD2 LEU 89 OK 38 83 58 80 3.5-5.7 4.6/3200=40, 444/3185=40, 1863/8.6=14, 4.7/3233=13...(7) H GLN 64 - QD2 LEU 389 far 9 92 10 - 3.5-13.0 H LEU 93 - QD2 LEU 389 far 0 83 0 - 5.1-15.7 H LEU 62 - QD2 LEU 89 far 0 99 0 - 5.6-9.8 H LEU 62 - QD2 LEU 389 far 0 99 0 - 6.8-10.4 H LEU 93 - QD2 LEU 45 far 0 79 0 - 8.1-12.2 H GLN 64 - QD2 LEU 89 far 0 92 0 - 8.4-12.1 H GLN 64 - QD2 LEU 345 far 0 88 0 - 8.4-17.1 H LEU 45 - QD2 LEU 89 far 0 100 0 - 8.6-13.1 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 11 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 3.6-4.2 3.0/856=84, 4.7=70, 1131/3.1=70, 3196/2.1=67...(13) H ALA 116 - QD2 LEU 89 far 0 100 0 - 5.4-7.2 H LEU 68 - QD2 LEU 389 far 0 100 0 - 5.7-16.0 H ALA 116 - QD2 LEU 389 far 0 100 0 - 6.6-15.3 H GLN 59 - QD2 LEU 389 far 0 85 0 - 6.7-11.5 H LEU 89 - QD2 LEU 389 far 0 100 0 - 7.2-12.9 H LEU 68 - QD2 LEU 345 far 0 98 0 - 8.3-19.2 H GLN 59 - QD2 LEU 89 far 0 85 0 - 8.3-12.2 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.0-11.5 H LEU 68 - QD2 LEU 89 far 0 100 0 - 9.6-11.9 H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.93: H SER 111 + QD2 LEU 89 OK 93 100 95 98 2.1-4.9 3194/2.1=58, ~3737=49, ~3193=48, 5.9/3744=34...(9) H SER 111 - QD2 LEU 389 far 0 100 0 - 6.9-18.4 H GLN 107 - QD2 LEU 89 far 0 99 0 - 6.9-11.6 Violated in 1 structures by 0.02 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 5.21 A increased from 4.17 A): 1 out of 8 assignments used, quality = 0.94: QD PHE 92 + QD2 LEU 89 OK 94 97 98 99 2.6-5.3 2.4/3185=73, 3192/856=47, 1687/1680=44, 150/6.5=42...(11) QD PHE 92 - QD2 LEU 389 far 2 97 3 - 5.3-11.4 HE22 GLN 59 - QD2 LEU 389 far 0 93 0 - 6.9-12.8 H LEU 96 - QD2 LEU 389 far 0 99 0 - 7.0-15.8 H LEU 96 - QD2 LEU 89 far 0 99 0 - 8.1-10.5 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.4-13.0 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 9.2-14.0 QD PHE 92 - QD2 LEU 45 far 0 94 0 - 9.8-12.8 Violated in 1 structures by 0.00 A. Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 1 out of 9 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 1.9-2.1 2.1=100 HG2 GLU 113 - QG GLU 390 far 7 99 8 - 2.5-16.4 QB GLU 90 - QG GLU 390 far 0 100 0 - 5.2-17.6 HG3 GLN 64 - QG GLU 390 far 0 97 0 - 6.5-15.7 QG GLN 82 - QG GLU 90 far 0 68 0 - 6.7-12.0 QG GLN 82 - QG GLU 390 far 0 68 0 - 6.8-18.6 HG3 GLN 59 - QG GLU 390 far 0 78 0 - 8.3-15.8 HG3 GLN 71 - QG GLU 90 far 0 78 0 - 9.7-15.5 HG2 GLU 113 - QG GLU 90 far 0 99 0 - 9.7-14.2 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 6 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.0-3.0 3.4=100 HA ALA 42 - QG GLU 90 far 0 90 0 - 5.9-12.2 HA GLU 90 - QG GLU 390 far 0 99 0 - 6.4-20.2 HA2 GLY 39 - QG GLU 90 far 0 85 0 - 7.2-15.6 HA ALA 43 - QG GLU 90 far 0 100 0 - 7.5-12.6 HA LEU 68 - QG GLU 90 far 0 73 0 - 8.6-13.2 Violated in 0 structures by 0.00 A. Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.50 A increased from 5.15 A): 1 out of 7 assignments used, quality = 0.69: HA LEU 87 + QB GLU 90 OK 69 100 80 86 2.1-6.3 407/1143=85, 838/5.2=6 HA LEU 87 - QB GLU 390 far 10 100 10 - 5.4-13.6 HA GLU 41 - QB GLU 90 lone 0 68 40 1 3.8-8.2 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.8-11.6 HA GLU 41 - QB GLU 390 far 0 68 0 - 9.5-21.7 HA ALA 95 - QB GLU 390 far 0 100 0 - 9.6-17.4 HA PRO 38 - QB GLU 90 far 0 60 0 - 9.8-15.2 Violated in 8 structures by 0.18 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 8 assignments used, quality = 0.55: QE PHE 47 + QB GLU 90 OK 55 81 73 94 1.8-4.8 402/1143=64, 98/4.0=35, 425/1164=27, 314/5.2=23...(8) HZ2 TRP 72 - QB GLU 90 poor 19 71 28 - 4.3-7.8 HH2 TRP 72 - QB GLU 90 far 2 99 3 - 5.0-9.6 QE PHE 47 - QB GLU 390 far 2 81 3 - 5.3-13.4 HZ2 TRP 72 - QB GLU 390 far 0 71 0 - 5.9-16.7 HH2 TRP 72 - QB GLU 390 far 0 99 0 - 6.4-14.5 H GLU 67 - QB GLU 390 far 0 100 0 - 6.6-12.8 H GLU 67 - QB GLU 90 far 0 100 0 - 9.1-11.4 Violated in 0 structures by 0.00 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 6 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.4 3.3=100 H GLU 90 - QB GLU 390 far 7 96 8 - 3.8-16.8 H GLY 94 - QB GLU 90 far 0 90 0 - 5.9-8.0 H GLY 94 - QB GLU 390 far 0 90 0 - 7.8-19.4 H ALA 61 - QB GLU 390 far 0 57 0 - 8.3-13.6 H ALA 117 - QB GLU 390 far 0 100 0 - 8.5-19.3 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.0-3.7 4.0=100 H GLN 91 - QB GLU 390 far 5 100 5 - 4.6-16.3 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 8 assignments used, quality = 0.87: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.9 2.9=100 H GLY 94 - HA GLU 90 far 0 97 0 - 5.3-7.5 H GLU 90 - HA GLU 390 far 0 87 0 - 5.5-18.9 H GLY 94 - HA GLU 390 far 0 97 0 - 6.6-21.4 H ALA 117 - HA GLU 390 far 0 100 0 - 9.1-20.7 H ALA 61 - HA GLU 390 far 0 73 0 - 9.5-13.9 H ALA 61 - HA GLU 90 far 0 73 0 - 9.5-15.1 H ALA 117 - HA GLU 90 far 0 100 0 - 9.8-15.3 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 5 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLN 91 - HG2 GLN 391 far 10 100 10 - 2.5-12.1 QG2 THR 56 - HG2 GLN 391 far 0 100 0 - 6.5-12.8 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 7.4-11.1 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 HG2 GLN 91 - HG3 GLN 391 far 7 99 8 - 2.5-12.1 QB ARG 66 - HG3 GLN 391 far 4 89 5 - 3.0-9.0 QB ARG 66 - HG3 GLN 91 far 2 89 3 - 4.2-8.6 HG3 PRO 112 - HG3 GLN 391 far 2 78 3 - 3.4-11.4 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 6.1-11.3 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.8-15.7 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 91 - HG3 GLN 391 far 10 100 10 - 2.6-12.6 HB3 LEU 87 - HG3 GLN 91 far 2 100 3 - 4.2-8.7 HB3 LEU 87 - HG3 GLN 391 far 0 100 0 - 6.0-12.1 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 12 100 13 - 2.6-12.7 HB3 LEU 87 - HG2 GLN 91 far 2 99 3 - 3.5-8.7 HB3 LEU 87 - HG2 GLN 391 far 0 99 0 - 5.7-12.2 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 2 out of 11 assignments used, quality = 0.98: QD1 LEU 65 + HG2 GLN 91 OK 97 100 98 100 1.1-4.1 2.1/4296=92, 3215/1.8=63, ~3216=63, 3218/2.5=57...(14) QD1 LEU 65 + HG2 GLN 391 OK 27 100 28 100 1.9-8.7 4284=98, ~4294=71, 4289/7.7=25, 3219/3.8=22...(8) QD2 LEU 89 - HG2 GLN 391 far 2 81 3 - 5.0-12.5 QD2 LEU 89 - HG2 GLN 91 far 2 81 3 - 5.1-8.1 QD1 LEU 87 - HG2 GLN 391 far 0 85 0 - 5.2-10.7 QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 5.7-9.5 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 8.1-10.4 QD1 LEU 84 - HG2 GLN 391 far 0 85 0 - 8.5-13.3 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 9.1-12.7 QD2 LEU 45 - HG2 GLN 391 far 0 60 0 - 10.0-19.3 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 5 assignments used, quality = 0.95: QD2 LEU 65 + HG2 GLN 91 OK 95 100 95 100 1.5-4.0 4296=100, 3216/1.8=73, 3217/2.5=54, 2.1/3213=47...(12) QD2 LEU 65 - HG2 GLN 391 far 10 100 10 - 2.3-9.3 HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 5.7-11.8 HG2 ARG 44 - HG2 GLN 391 far 0 99 0 - 8.6-18.3 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 2 out of 10 assignments used, quality = 0.96: QD1 LEU 65 + HG3 GLN 91 OK 95 100 95 100 1.4-4.1 2.1/3216=82, ~4296=67, ~3214=62, 3213/1.8=59...(16) QD1 LEU 65 + HG3 GLN 391 OK 27 100 28 99 1.3-8.3 4284/1.8=91, 2.1/4294=68, 4289/7.7=23, 3219/3.8=21...(8) QD1 LEU 87 - HG3 GLN 391 far 2 95 3 - 3.7-11.1 QD2 LEU 89 - HG3 GLN 391 far 2 92 3 - 3.6-13.1 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 5.2-8.3 QD1 LEU 87 - HG3 GLN 91 far 0 95 0 - 5.4-9.9 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 7.5-10.9 QD1 LEU 84 - HG3 GLN 391 far 0 95 0 - 9.2-13.5 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.45 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.89: QD2 LEU 65 + HG3 GLN 91 OK 89 100 90 100 1.1-4.6 4296/1.8=87, 3217/2.5=57, 2.1/3215=52, 1153/1155=41...(11) QD2 LEU 65 - HG3 GLN 391 far 15 100 15 - 3.3-8.8 HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 6.4-12.4 HG2 ARG 44 - HG3 GLN 391 far 0 100 0 - 9.0-18.0 Violated in 1 structures by 0.01 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 6 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 1.5-5.0 4296/2.5=90, 3216/2.5=80, 1153/3.3=68, 291/288=65...(14) QD2 LEU 65 - QB GLN 391 far 17 100 18 - 2.8-9.5 HG2 ARG 44 - QB GLN 91 far 7 99 8 - 3.6-9.0 HG2 ARG 44 - QB GLN 391 far 0 99 0 - 6.9-17.1 Violated in 1 structures by 0.01 A. Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 1.7-4.6 2.1/3217=73, 292/288=63, 2401/4.0=60, ~4296=59...(16) QD1 LEU 65 + QB GLN 391 OK 27 100 28 98 1.3-9.0 4284/2.5=84, ~4294=60, 4289/6.0=45, 3219/2.5=27 QD1 LEU 87 - QB GLN 391 far 11 85 13 - 4.1-9.7 QD1 LEU 87 - QB GLN 91 far 6 85 8 - 4.8-8.0 QD2 LEU 89 - QB GLN 391 far 6 81 8 - 4.0-12.9 QD2 LEU 89 - QB GLN 91 far 4 81 5 - 5.1-6.7 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 5.5-7.8 QD1 LEU 84 - QB GLN 391 far 0 85 0 - 7.0-10.2 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.8-11.0 QD2 LEU 45 - QB GLN 391 far 0 60 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.32: QD1 LEU 65 + HA GLN 91 OK 32 100 33 100 3.4-6.5 2401/3.6=60, 292/87=54, 3218/2.5=50, 2394/5.4=48...(13) QD1 LEU 65 - HA GLN 391 poor 18 100 23 82 2.8-11.4 4284/3.8=61, 4289/6.1=38, 3218/2.5=14, 3215/3.8=12 QD2 LEU 89 - HA GLN 391 far 8 81 10 - 2.8-15.9 QD1 LEU 87 - HA GLN 391 far 2 85 3 - 4.5-12.7 QD2 LEU 89 - HA GLN 91 far 0 81 0 - 5.3-7.4 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 5.5-8.3 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 6.5-10.3 QD1 LEU 84 - HA GLN 391 far 0 85 0 - 9.0-13.0 Violated in 14 structures by 0.68 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 9 assignments used, quality = 0.27: HA2 GLY 94 + HA GLN 91 OK 27 100 45 60 3.4-6.5 3.4/1860=34, 2.9/1861=23, 5.9/1863=21 HA LEU 62 - HA GLN 391 far 7 65 10 - 3.3-13.3 HA LEU 45 - HA GLN 91 far 5 98 5 - 3.6-8.6 HA2 GLY 94 - HA GLN 391 far 0 100 0 - 5.5-21.2 HA LEU 62 - HA GLN 91 far 0 65 0 - 5.8-8.4 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.1-7.0 HA LEU 93 - HA GLN 391 far 0 100 0 - 6.1-20.6 HA LEU 84 - HA GLN 391 far 0 98 0 - 8.7-15.1 HA LEU 84 - HA GLN 91 far 0 98 0 - 9.9-13.3 Violated in 14 structures by 0.62 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 1 out of 18 assignments used, quality = 0.83: HA LEU 62 + HG2 GLN 91 OK 83 100 90 92 2.6-5.1 2369/4296=68, 428/5.4=42, 2368/3213=35, 1852/7.8=29 HA ARG 66 - HG2 GLN 91 poor 18 85 30 70 3.6-8.2 6.3/4296=49, 6.3/3213=34, 3845/3147=9 HA2 GLY 94 - HG2 GLN 91 poor 17 73 30 79 2.4-8.4 ~446=35, 3220/3.9=33, 3305/8.0=20, ~433=19...(6) HA LEU 62 - HG2 GLN 391 poor 14 100 28 52 1.6-9.8 2368/4284=51 HA3 GLY 94 - HG2 GLN 91 far 12 99 13 - 4.1-9.6 HA ARG 66 - HG2 GLN 391 far 6 85 8 - 3.9-11.0 HA2 GLY 94 - HG2 GLN 391 far 2 73 3 - 5.4-18.1 HA LEU 93 - HG2 GLN 91 far 0 60 0 - 5.8-8.9 HA GLU 113 - HG2 GLN 391 far 0 89 0 - 5.9-12.0 HD3 PRO 112 - HG2 GLN 391 far 0 71 0 - 6.0-13.2 HA LEU 93 - HG2 GLN 391 far 0 60 0 - 6.0-17.1 HD3 PRO 112 - HG2 GLN 91 far 0 71 0 - 6.3-9.6 HA LEU 45 - HG2 GLN 91 far 0 87 0 - 6.6-10.7 HA3 GLY 94 - HG2 GLN 391 far 0 99 0 - 7.1-18.8 HA GLU 113 - HG2 GLN 91 far 0 89 0 - 7.9-12.9 HA LEU 84 - HG2 GLN 391 far 0 87 0 - 8.8-14.3 HA LEU 84 - HG2 GLN 91 far 0 87 0 - 9.2-12.8 HA LEU 45 - HG2 GLN 391 far 0 87 0 - 9.8-20.7 Violated in 0 structures by 0.00 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 HE22 GLN 91 - HG3 GLN 391 far 14 96 15 - 3.6-14.0 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-4.1 3.5=100 HE21 GLN 91 - HG3 GLN 391 lone 0 100 23 1 2.2-14.4 HE22 GLN 105 - HG3 GLN 91 far 0 78 0 - 8.2-12.0 HE22 GLN 105 - HG3 GLN 391 far 0 78 0 - 9.7-21.9 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 20 - 3.0-14.3 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-4.1 3.5=100 HE21 GLN 91 - HG2 GLN 391 far 17 99 18 - 1.6-14.2 HE22 GLN 105 - HG2 GLN 91 far 0 92 0 - 9.2-13.2 HE22 GLN 105 - HG2 GLN 391 far 0 92 0 - 9.5-21.8 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 2 out of 3 assignments used, quality = 0.92: QD2 LEU 62 + HA PHE 92 OK 87 97 90 100 1.5-7.1 2308/3.7=53, 2261/2394=53, 4212/3.0=51, 166/5.6=48...(20) QD2 LEU 62 + HA PHE 392 OK 36 97 38 99 1.0-7.8 4215/3.7=82, 4216/5.6=50, 4281/2394=25, 1173/3.6=23...(18) HB3 ARG 44 - HA PHE 92 far 0 83 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 5.18 A increased from 4.36 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 65 + HA PHE 92 OK 94 99 95 100 2.1-5.5 2.1/3230=100, 281/3240=76, 2402/3.7=75, 1171/3.0=66...(21) QD2 LEU 65 - HA PHE 392 far 0 99 0 - 5.8-9.1 HG2 ARG 44 - HA PHE 92 far 0 100 0 - 8.4-15.0 Violated in 2 structures by 0.03 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 7 assignments used, quality = 0.50: QD1 LEU 65 + HA PHE 92 OK 50 100 50 100 1.7-5.1 2394=100, 4286/3.0=41, 2401/3.0=38, 4168/3232=30...(20) QD1 LEU 65 - HA PHE 392 far 0 100 0 - 4.0-8.5 QD2 LEU 89 - HA PHE 92 far 0 90 0 - 4.4-7.1 QD2 LEU 89 - HA PHE 392 far 0 90 0 - 5.5-13.3 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 7.9-10.8 QD1 LEU 87 - HA PHE 392 far 0 93 0 - 8.4-13.1 QD2 LEU 45 - HA PHE 92 far 0 73 0 - 9.6-12.4 Violated in 9 structures by 0.45 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 7 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 5.5-7.1 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 7.7-9.3 QQG VAL 104 + HA PHE 392 far 0 100 0 - 8.0-13.8 QD1 ILE 100 + HA PHE 392 far 0 98 0 - 8.8-13.6 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 9.2-13.3 QD2 LEU 86 + HA PHE 92 far 0 85 0 - 9.3-12.0 QD2 LEU 122 + HA PHE 92 far 0 100 0 - 9.9-15.2 Violated in 20 structures by 1.90 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.31 A increased from 4.06 A): 1 out of 7 assignments used, quality = 0.91: QB ALA 95 + HA PHE 92 OK 91 98 93 100 1.8-4.8 2.9/449=62, 1716=62, 4168/2394=59, 1728/3.0=42...(17) QB ALA 95 - HA PHE 392 far 7 98 8 - 2.5-9.9 QG ARG 48 - HA PHE 92 far 0 92 0 - 5.9-9.4 QG ARG 66 - HA PHE 392 far 0 96 0 - 6.3-11.3 QG ARG 66 - HA PHE 92 far 0 96 0 - 6.4-10.5 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 8.7-11.4 QG ARG 48 - HA PHE 392 far 0 92 0 - 9.3-17.4 Violated in 3 structures by 0.04 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 5.01 A increased from 4.22 A): 2 out of 14 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 92 OK 89 99 90 100 1.9-5.4 4286/1.8=95, 2394/3.0=91, 2401/4.0=64, ~2402=61...(15) QD2 LEU 89 + HB3 PHE 92 OK 59 76 85 91 2.3-5.5 3234/1.8=61, 3200/2.4=52, 3744/685=25, 1170/4.0=17...(6) QD1 LEU 65 - HB3 PHE 47 far 8 64 13 - 4.7-7.6 QD2 LEU 89 - HB3 PHE 392 far 2 76 3 - 4.6-13.2 QD1 LEU 65 - HB3 PHE 392 far 0 99 0 - 5.8-7.4 QD1 LEU 65 - HB3 PHE 347 far 0 64 0 - 6.0-12.3 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 6.6-10.1 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 6.9-9.7 QD2 LEU 89 - HB3 PHE 347 far 0 43 0 - 7.7-15.3 QD1 LEU 84 - HB3 PHE 347 far 0 47 0 - 8.2-11.4 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 8.5-13.0 QD1 LEU 87 - HB3 PHE 392 far 0 81 0 - 8.5-13.2 QD1 LEU 87 - HB3 PHE 347 far 0 47 0 - 8.6-11.4 Violated in 0 structures by 0.00 A. Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.53 A increased from 4.26 A): 2 out of 7 assignments used, quality = 0.89: QD2 LEU 89 + HB2 PHE 92 OK 82 90 93 98 2.1-4.8 3185=68, 856/3168=62, 3200/2.4=51, 4.7/473=28...(9) QD1 LEU 65 + HB2 PHE 92 OK 37 100 38 100 2.4-6.7 4286=97, 2394/3.0=83, 2401/429=55, ~2402=51...(14) QD2 LEU 89 - HB2 PHE 392 far 0 90 0 - 5.2-14.3 QD1 LEU 65 - HB2 PHE 392 far 0 100 0 - 5.3-8.8 QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 7.3-10.6 QD1 LEU 87 - HB2 PHE 392 far 0 93 0 - 7.9-13.5 QD2 LEU 45 - HB2 PHE 92 far 0 73 0 - 9.6-13.0 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): 2 out of 13 assignments used, quality = 0.66: QB ALA 95 + HB3 PHE 92 OK 53 73 73 100 3.1-6.7 3232/3.0=73, ~449=52, ~3241=49, 1728/4.0=44...(15) QB ALA 43 + HB3 PHE 47 OK 27 47 68 85 3.7-6.4 1633/2508=49, 4.8/1809=48, 1653/7.0=30, 9.0/3236=13 QG ARG 66 - HB3 PHE 347 far 12 66 18 - 1.9-10.8 QB ALA 95 - HB3 PHE 392 far 7 73 10 - 3.7-11.2 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 5.8-11.6 QG ARG 66 - HB3 PHE 392 far 0 100 0 - 5.9-11.2 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 6.4-9.0 HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.5-9.5 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 7.1-10.3 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 8.5-13.4 QB ALA 95 - HB3 PHE 347 far 0 42 0 - 9.0-16.0 HG12 ILE 100 - HB3 PHE 92 far 0 97 0 - 9.2-12.7 Violated in 5 structures by 0.08 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 2 out of 16 assignments used, quality = 0.70: QB ARG 46 + HB3 PHE 47 OK 54 54 100 99 3.5-4.6 677/675=79, 2505/2508=64, 3.4/662=59, 6.1=54...(8) HB2 LEU 65 + HB3 PHE 47 OK 36 65 55 100 3.2-6.2 ~302=64, 2383/4.4=52, ~102=50, ~303=47...(11) HB2 LEU 65 - HB3 PHE 92 poor 20 99 20 - 3.9-8.4 HB2 LEU 93 - HB3 PHE 92 far 17 97 18 - 3.8-6.2 HB3 GLU 113 - HB3 PHE 392 far 4 78 5 - 4.4-14.0 HB2 LEU 93 - HB3 PHE 392 far 2 97 3 - 4.9-18.1 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 6.1-10.6 HB3 GLU 113 - HB3 PHE 347 far 0 45 0 - 6.1-18.6 HG LEU 118 - HB3 PHE 392 far 0 99 0 - 7.2-17.7 HB3 GLN 101 - HB3 PHE 92 far 0 97 0 - 7.3-12.0 HB3 GLU 81 - HB3 PHE 347 far 0 67 0 - 7.5-21.0 HB2 LEU 65 - HB3 PHE 347 far 0 65 0 - 7.8-17.2 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 7.8-10.6 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 7.9-10.9 HB2 LEU 65 - HB3 PHE 392 far 0 99 0 - 8.1-12.0 HB3 GLU 81 - HB3 PHE 47 far 0 67 0 - 9.0-22.4 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 = 0.90: QD2 LEU 62 + HB3 PHE 92 OK 84 97 88 100 1.3-7.0 2308/2.4=63, 166/4.4=61, 4212=47, 3238/1.8=46...(20) QD2 LEU 62 + HB3 PHE 392 OK 36 97 38 100 2.3-7.3 4215/2.5=96, 4216/4.4=65, 3238/1.8=20, 1173/4.5=19...(15) HB3 ARG 44 - HB3 PHE 47 poor 11 48 23 - 3.8-7.6 QD2 LEU 62 - HB3 PHE 347 far 0 61 0 - 6.9-13.7 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 7.3-11.1 QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 8.2-10.9 HB3 ARG 44 - HB3 PHE 347 far 0 48 0 - 8.3-21.8 HB3 ARG 44 - HB3 PHE 92 far 0 83 0 - 8.9-13.0 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 5.50 A increased from 4.87 A): 2 out of 3 assignments used, quality = 0.81: QD2 LEU 62 + HB2 PHE 92 OK 72 97 75 100 1.9-7.6 166/4.4=72, 4212/1.8=68, 2308/2.4=68, 3228/3.0=55...(21) QD2 LEU 62 + HB2 PHE 392 OK 31 97 33 100 1.5-8.7 4215/2.5=99, 4216/4.4=77, 3237/1.8=28, 1173/444=27...(15) HB3 ARG 44 - HB2 PHE 92 far 0 83 0 - 8.8-13.3 Violated in 0 structures by 0.00 A. Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 1 out of 10 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 1.8-3.2 3.7=100 QD PHE 92 - HA PHE 392 far 7 100 8 - 2.6-9.8 HE22 GLN 59 - HA PHE 392 far 2 100 3 - 3.0-9.0 HZ PHE 92 - HA PHE 392 far 2 71 3 - 3.2-12.5 H LEU 96 - HA PHE 92 far 0 87 0 - 4.4-5.8 H PHE 50 - HA PHE 92 far 0 78 0 - 5.0-8.4 H LEU 96 - HA PHE 392 far 0 87 0 - 5.6-15.6 HZ PHE 92 - HA PHE 92 far 0 71 0 - 5.7-6.3 HE22 GLN 59 - HA PHE 92 far 0 100 0 - 6.8-12.0 H PHE 50 - HA PHE 392 far 0 78 0 - 9.2-16.3 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.23: QD PHE 50 + HA PHE 92 OK 23 99 25 94 3.4-6.2 284/2394=70, 278/3232=53, 281/3229=46, 277/1604=8...(6) QD PHE 50 - HA PHE 392 far 0 99 0 - 6.9-11.5 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 7.4-13.2 Violated in 16 structures by 0.66 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 11 assignments used, quality = 0.96: H ALA 95 + HA PHE 92 OK 96 98 98 100 2.6-4.5 449=97, 2.9/3232=73, 426/3.0=52, 439/3.6=48...(15) HE21 GLN 59 - HA PHE 392 far 10 100 10 - 3.2-9.6 HE21 GLN 64 - HA PHE 392 far 5 60 8 - 4.3-10.5 H ALA 95 - HA PHE 392 far 2 98 3 - 2.7-14.4 HE21 GLN 101 - HA PHE 92 far 0 100 0 - 5.7-8.9 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 7.1-12.1 HE21 GLN 59 - HA PHE 92 far 0 100 0 - 7.4-13.2 H GLY 57 - HA PHE 392 far 0 99 0 - 7.9-12.5 H GLY 57 - HA PHE 92 far 0 99 0 - 8.1-13.3 HE21 GLN 101 - HA PHE 392 far 0 100 0 - 8.4-17.9 H PHE 47 - HA PHE 92 far 0 65 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 7 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 2.9-3.6 3.6=100 H LEU 62 + HA PHE 92 OK 58 90 68 96 2.3-6.5 887/2394=51, 186/3.7=36, ~428=36, 4.4/3228=31...(14) H LEU 62 - HA PHE 392 poor 9 90 28 36 2.7-8.5 4.4/3228=13, 186/3.7=11, 187/5.6=9, 2313/2289=4...(7) H GLN 64 - HA PHE 392 far 0 99 0 - 5.3-9.6 H GLN 64 - HA PHE 92 far 0 99 0 - 5.4-9.3 H LEU 93 - HA PHE 392 far 0 100 0 - 6.7-14.8 HE1 HIS 51 - HA PHE 92 far 0 78 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.3-2.7 3.0=100 H PHE 92 - HA PHE 392 far 0 99 0 - 5.1-13.3 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 7 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 HE22 GLN 59 - HB3 PHE 392 far 2 96 3 - 3.7-10.8 QD PHE 92 - HB3 PHE 392 far 0 99 0 - 4.8-10.6 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.1-7.8 H LEU 96 - HB3 PHE 392 far 0 98 0 - 6.1-15.9 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 6.9-11.8 QD PHE 92 - HB3 PHE 47 far 0 63 0 - 9.3-12.4 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 16 assignments used, quality = 0.70: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.8 4.1=100 H ALA 95 + HB3 PHE 92 OK 22 68 33 99 4.5-6.8 3241/3.0=55, ~1716=44, ~3232=44, 439/4.7=41...(14) HE21 GLN 64 - HB3 PHE 392 far 12 96 13 - 3.0-12.8 H ALA 95 - HB3 PHE 392 far 3 68 5 - 3.1-16.0 HE21 GLN 59 - HB3 PHE 392 far 2 78 3 - 4.6-10.0 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 7.0-12.9 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 7.3-10.6 H ALA 95 - HB3 PHE 47 far 0 38 0 - 7.6-12.8 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 7.8-13.7 HE21 GLN 101 - HB3 PHE 392 far 0 85 0 - 8.1-18.1 HE21 GLN 64 - HB3 PHE 47 far 0 60 0 - 8.2-13.5 HE21 GLN 64 - HB3 PHE 347 far 0 60 0 - 8.3-17.6 H GLY 57 - HB3 PHE 392 far 0 73 0 - 9.2-13.6 H PHE 47 - HB3 PHE 347 far 0 62 0 - 9.2-21.6 H GLY 57 - HB3 PHE 92 far 0 73 0 - 9.6-14.4 H PHE 47 - HB3 PHE 92 far 0 97 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 11 assignments used, quality = 0.98: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 1.7-3.8 444/1.8=93, 4.7=91, 440/2.4=78, 419/4.0=59...(19) H LEU 62 + HB3 PHE 92 OK 33 71 53 88 0.8-7.2 ~1852=34, 186/2.4=34, 4.4/3237=31, 3242/3.0=21...(9) H GLN 64 - HB3 PHE 392 far 7 90 8 - 4.2-11.5 H LEU 62 - HB3 PHE 392 far 5 71 8 - 4.7-8.5 H GLN 64 - HB3 PHE 92 far 2 90 3 - 4.6-11.3 H LEU 93 - HB3 PHE 392 far 0 97 0 - 5.4-16.0 H GLN 64 - HB3 PHE 347 far 0 54 0 - 6.0-14.6 H GLN 64 - HB3 PHE 47 far 0 54 0 - 6.3-11.4 H LEU 62 - HB3 PHE 47 far 0 40 0 - 9.4-13.2 H LEU 93 - HB3 PHE 47 far 0 61 0 - 9.4-13.3 H LEU 62 - HB3 PHE 347 far 0 40 0 - 9.8-15.1 Violated in 0 structures by 0.00 A. Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 1 out of 3 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.3-2.9 4.0=100 H PHE 92 - HB3 PHE 392 far 2 99 3 - 3.5-13.7 H PHE 92 - HB3 PHE 47 far 0 63 0 - 6.9-10.2 Violated in 0 structures by 0.00 A. Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.7 2.4=100 QD PHE 92 - HB2 PHE 392 far 5 99 5 - 3.9-11.5 HE22 GLN 59 - HB2 PHE 392 far 2 96 3 - 4.1-11.6 H LEU 96 - HB2 PHE 392 far 0 98 0 - 4.8-15.6 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.0-7.7 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 7.0-12.9 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 6 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 1.6-3.3 444=95, 440/2.4=75, 419/429=59, 3246/1.8=56...(20) H LEU 62 - HB2 PHE 92 far 9 71 13 - 1.5-8.4 H GLN 64 - HB2 PHE 392 far 0 90 0 - 4.8-11.4 H LEU 93 - HB2 PHE 392 far 0 97 0 - 5.1-16.0 H LEU 62 - HB2 PHE 392 far 0 71 0 - 5.3-8.9 H GLN 64 - HB2 PHE 92 far 0 90 0 - 5.5-11.4 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.2-3.2 4.0=99, 129/2.4=58, 419/444=46, 2401/4286=37...(12) H PHE 92 - HB2 PHE 392 far 0 89 0 - 4.8-14.1 Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.1-3.2 3.1=100 QD2 LEU 93 - HB3 LEU 393 far 0 99 0 - 4.2-20.2 QD1 LEU 89 - HB3 LEU 393 far 0 71 0 - 5.8-19.3 QD1 LEU 89 - HB3 LEU 93 far 0 71 0 - 6.4-10.0 QD1 LEU 45 - HB3 LEU 93 far 0 60 0 - 8.0-14.0 Violated in 0 structures by 0.00 A. Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 1 out of 7 assignments used, quality = 0.93: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.0-3.2 3.1=100 QB ALA 115 - QD1 LEU 93 poor 18 78 35 66 1.7-5.2 1682/3270=24, 3253/2.1=24, 1687/3296=18, ~3293=10...(9) QB ALA 115 - QD1 LEU 393 far 4 78 5 - 1.4-15.5 HB3 LEU 93 - QD1 LEU 393 far 2 93 3 - 3.6-21.0 HG LEU 62 - QD1 LEU 393 far 0 97 0 - 5.7-13.9 HG LEU 62 - QD1 LEU 93 far 0 97 0 - 5.7-11.0 HB3 LEU 45 - QD1 LEU 93 far 0 99 0 - 7.6-14.3 Violated in 0 structures by 0.00 A. Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.32 A increased from 3.13 A): 2 out of 7 assignments used, quality = 0.97: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.1-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 54 78 88 78 1.6-4.4 1687/3289=27, 1682/3266=24, 1688/3290=21, 1679/3318=17...(10) QB ALA 115 - QD2 LEU 393 far 2 78 3 - 1.6-14.7 HB3 LEU 93 - QD2 LEU 393 far 0 93 0 - 4.2-20.2 HG LEU 62 - QD2 LEU 93 far 0 97 0 - 4.4-10.5 HG LEU 62 - QD2 LEU 393 far 0 97 0 - 5.1-13.1 HB3 LEU 45 - QD2 LEU 93 far 0 99 0 - 9.1-15.9 Violated in 0 structures by 0.00 A. Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 1 out of 8 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.0-3.2 3.1=100 QD1 LEU 93 - HB3 LEU 393 far 2 99 3 - 3.6-21.0 QD1 LEU 118 - HB3 LEU 393 far 0 98 0 - 3.7-20.3 QD2 LEU 118 - HB3 LEU 393 far 0 68 0 - 4.4-19.5 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 4.7-9.4 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 5.6-11.0 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 5.8-9.3 HB3 LEU 96 - HB3 LEU 393 far 0 81 0 - 8.0-20.9 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 GLU 113 - HB3 LEU 393 far 11 85 13 - 1.7-17.5 HB3 GLN 101 - HB3 LEU 93 far 9 95 10 - 2.9-8.9 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 4.5-9.0 HG LEU 118 - HB3 LEU 393 far 0 100 0 - 4.8-22.2 HB3 PRO 112 - HB3 LEU 393 far 0 60 0 - 5.2-17.6 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 5.6-9.9 HB VAL 104 - HB3 LEU 393 far 0 63 0 - 6.3-24.2 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 6.6-11.4 HB2 LEU 93 - HB3 LEU 393 far 0 99 0 - 6.7-23.0 HG LEU 122 - HB3 LEU 93 far 0 100 0 - 8.7-15.1 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 8.8-14.1 HB2 LEU 65 - HB3 LEU 93 far 0 98 0 - 9.0-12.8 HG LEU 122 - HB3 LEU 393 far 0 100 0 - 9.3-24.8 HB3 GLN 101 - HB3 LEU 393 far 0 95 0 - 9.6-24.8 HB3 GLU 113 - HB3 LEU 93 far 0 85 0 - 10.0-15.8 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 13 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 GLU 113 - HB3 LEU 393 far 4 71 5 - 3.2-17.1 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 4.5-9.0 HB2 PRO 109 - HB3 LEU 393 far 0 100 0 - 4.6-23.7 HB VAL 104 - HB3 LEU 393 far 0 68 0 - 6.3-24.2 HG LEU 93 - HB3 LEU 393 far 0 100 0 - 6.4-24.9 HB3 PRO 98 - HB3 LEU 93 far 0 100 0 - 6.5-13.2 HB3 GLU 60 - HB3 LEU 393 far 0 95 0 - 6.7-13.4 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 7.7-13.0 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 7.8-10.2 HB3 PRO 98 - HB3 LEU 393 far 0 100 0 - 9.2-28.9 QB ARG 123 - HB3 LEU 393 far 0 87 0 - 9.8-21.0 HB2 GLU 113 - HB3 LEU 93 far 0 71 0 - 10.0-15.4 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 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 4.2-12.4 HG LEU 62 - HB2 LEU 393 far 0 73 0 - 4.3-14.5 HB3 LEU 93 - HB2 LEU 393 far 0 100 0 - 6.7-23.0 HB3 LEU 45 - HB2 LEU 93 far 0 81 0 - 7.7-16.0 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 7.9-11.6 HB3 LEU 65 - HB2 LEU 393 far 0 83 0 - 9.4-17.0 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 5.50 A increased from 4.93 A): 1 out of 2 assignments used, quality = 0.70: QD1 LEU 96 + HB2 LEU 93 OK 70 100 70 100 4.4-6.3 3318/3.1=92, 3332/2.9=92, 3357/4.0=60, 1181/3280=56...(12) QD1 LEU 96 - HB2 LEU 393 far 0 100 0 - 6.0-17.4 Violated in 9 structures by 0.13 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 5.50 A increased from 4.78 A): 1 out of 2 assignments used, quality = 0.87: QD2 LEU 96 + HA LEU 93 OK 87 99 88 100 4.0-6.0 2.1/3261=99, ~3357=51, ~3258=51, ~768=51...(12) QD2 LEU 96 - HA LEU 393 far 5 99 5 - 4.1-14.3 Violated in 5 structures by 0.11 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.93 A increased from 3.70 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 2.1-3.9 3332=94, 3318/881=57, 2.1/3260=36, 3357/2.9=34...(14) QD1 LEU 96 - HA LEU 393 far 0 100 0 - 5.6-16.1 Violated in 0 structures by 0.00 A. Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 1 out of 8 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 4.5-12.6 HG LEU 62 - HG LEU 393 far 0 73 0 - 6.2-16.5 HB3 LEU 93 - HG LEU 393 far 0 100 0 - 6.4-24.9 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 8.3-14.3 HB3 LEU 45 - HG LEU 93 far 0 81 0 - 9.2-17.5 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 10 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 lone 2 96 25 9 2.4-6.4 5.4/995=7, ~2679=2 HG LEU 73 - QG PRO 75 far 0 96 0 - 4.0-6.6 QD1 LEU 89 - HG LEU 93 far 0 87 0 - 4.4-9.9 QD1 LEU 89 - HG LEU 393 far 0 87 0 - 4.8-20.2 QD2 LEU 93 - HG LEU 393 far 0 100 0 - 6.5-21.5 QD1 LEU 45 - HG LEU 93 far 0 78 0 - 8.0-15.3 QD1 LEU 45 - QG PRO 75 far 0 73 0 - 9.6-17.1 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 86 + QG PRO 375 far 0 63 0 - 5.3-9.5 QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.6-9.8 QD1 LEU 86 + HG LEU 93 far 0 68 0 - 9.5-13.6 Violated in 20 structures by 2.04 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 12 100 13 - 2.9-6.2 QD1 LEU 96 + HG LEU 393 far 0 100 0 - 6.7-18.5 Violated in 18 structures by 0.27 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 4.43 A increased from 3.73 A): 1 out of 12 assignments used, quality = 0.96: HG3 PRO 109 + QD2 LEU 93 OK 96 100 98 99 1.7-4.7 2.3/3276=77, 3270/2.1=76, ~3275=43, ~3670=25...(9) HG3 PRO 109 - QD2 LEU 393 far 2 100 3 - 4.0-20.5 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 4.9-10.8 HG LEU 89 - QD2 LEU 93 far 0 83 0 - 5.7-8.7 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 6.5-9.4 HB2 LEU 62 - QD2 LEU 393 far 0 100 0 - 6.7-12.1 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.7-10.7 HG LEU 89 - QD2 LEU 393 far 0 83 0 - 7.1-19.5 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.4-14.3 HB2 LEU 86 - QD2 LEU 93 far 0 95 0 - 8.8-12.6 HB2 ARG 108 - QD2 LEU 393 far 0 96 0 - 9.5-26.3 HB2 LEU 45 - QD2 LEU 93 far 0 100 0 - 9.5-15.5 Violated in 2 structures by 0.02 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 15 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.1-3.2 3.1=100 HB3 GLU 113 - QD2 LEU 393 far 5 96 5 - 2.8-16.2 HB3 GLN 101 - QD2 LEU 93 far 4 83 5 - 2.4-7.1 HG LEU 118 - QD2 LEU 393 far 2 100 3 - 3.6-18.9 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.2-7.3 HB3 PRO 112 - QD2 LEU 393 far 0 78 0 - 4.4-15.4 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 4.5-8.0 HB2 LEU 93 - QD2 LEU 393 far 0 100 0 - 4.9-19.8 HB3 GLN 101 - QD2 LEU 393 far 0 83 0 - 5.4-20.5 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.6-9.6 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 6.6-11.4 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 6.8-11.2 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.0-10.5 HG LEU 122 - QD2 LEU 393 far 0 100 0 - 9.1-20.8 HB2 LEU 65 - QD2 LEU 393 far 0 90 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 1 out of 14 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD2 LEU 393 far 2 97 3 - 3.4-15.8 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 3.7-6.2 HB2 PRO 109 - QD2 LEU 393 far 0 92 0 - 4.4-20.5 HB3 GLU 60 - QD2 LEU 393 far 0 100 0 - 5.6-10.6 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 5.6-8.8 HB3 PRO 98 - QD2 LEU 393 far 0 89 0 - 5.7-23.4 HG LEU 93 - QD2 LEU 393 far 0 98 0 - 6.5-21.5 HB3 PRO 97 - QD2 LEU 393 far 0 60 0 - 6.6-19.2 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 6.8-11.2 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 7.0-10.6 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.3-11.2 HB3 GLU 60 - QD2 LEU 93 far 0 100 0 - 8.5-14.3 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 9.6-13.7 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.99 A increased from 3.99 A): 2 out of 12 assignments used, quality = 0.91: HG2 GLN 101 + QD2 LEU 93 OK 76 100 85 90 1.8-6.1 3503/3318=67, 1174/3292=35, 3.5/3291=28, 3273/2.1=15...(6) QG GLN 105 + QD2 LEU 93 OK 61 68 90 100 2.3-5.0 3273/2.1=75, 2.3/1231=73, 2.3/1342=66, ~1230=56...(10) HB2 PRO 58 - QD2 LEU 93 far 15 85 18 - 3.9-10.4 HG2 GLU 114 - QD2 LEU 93 far 7 90 8 - 4.8-7.7 HB2 PRO 58 - QD2 LEU 393 far 6 85 8 - 3.1-13.4 HG2 GLN 101 - QD2 LEU 393 far 3 100 3 - 4.5-19.2 HG2 GLU 114 - QD2 LEU 393 far 2 90 3 - 3.3-20.7 HG3 GLU 60 - QD2 LEU 393 far 2 83 3 - 4.4-11.7 HB2 PRO 98 - QD2 LEU 393 far 0 71 0 - 7.0-22.9 QG GLN 105 - QD2 LEU 393 far 0 68 0 - 7.0-22.2 HB2 PRO 98 - QD2 LEU 93 far 0 71 0 - 7.3-11.4 HG3 GLU 60 - QD2 LEU 93 far 0 83 0 - 8.7-15.0 Violated in 0 structures by 0.00 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 4.33 A increased from 3.46 A): 1 out of 11 assignments used, quality = 0.89: HG3 PRO 109 + QD1 LEU 93 OK 89 100 93 96 3.2-4.4 3266/2.1=71, 2.3/3275=60, ~3276=48, 3681=26...(6) HG3 PRO 109 - QD1 LEU 393 far 2 100 3 - 1.8-21.9 HG LEU 89 - QD1 LEU 93 far 2 83 3 - 4.3-9.3 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 5.8-11.0 HG LEU 89 - QD1 LEU 393 far 0 83 0 - 5.8-19.5 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.6-8.5 HB2 LEU 62 - QD1 LEU 393 far 0 100 0 - 6.9-13.4 HB2 ARG 108 - QD1 LEU 393 far 0 96 0 - 7.0-27.1 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 7.3-11.4 HB2 LEU 45 - QD1 LEU 93 far 0 100 0 - 7.9-15.0 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 8.6-11.7 Violated in 1 structures by 0.01 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 15 assignments used, quality = 0.93: HB2 LEU 93 + QD1 LEU 93 OK 93 95 100 98 2.0-3.1 3.1=92, 4.0/3300=23, ~881=21, ~391=21...(8) HB3 GLU 113 - QD1 LEU 393 far 11 71 15 - 1.7-17.2 HB2 LEU 93 - QD1 LEU 393 far 0 95 0 - 3.9-20.8 HG LEU 118 - QD1 LEU 393 far 0 98 0 - 3.9-19.9 HB VAL 104 - QD1 LEU 93 far 0 78 0 - 4.0-6.6 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 4.9-8.4 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 5.7-8.4 HB VAL 104 - QD1 LEU 393 far 0 78 0 - 6.5-21.7 HB3 GLN 101 - QD1 LEU 393 far 0 99 0 - 6.6-22.1 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 7.4-11.7 HG LEU 122 - QD1 LEU 393 far 0 98 0 - 7.7-21.8 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 7.9-10.7 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 7.9-12.9 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 8.1-11.9 QB ARG 46 - QD1 LEU 93 far 0 85 0 - 9.7-14.2 Violated in 3 structures by 0.01 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 14 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 GLU 113 - QD1 LEU 393 far 7 97 8 - 3.0-16.8 HB2 PRO 109 - QD1 LEU 393 far 2 92 3 - 2.4-21.7 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 5.2-6.4 HG LEU 93 - QD1 LEU 393 far 0 98 0 - 5.5-22.6 HB3 GLU 60 - QD1 LEU 393 far 0 100 0 - 6.4-12.7 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 7.1-9.9 HB3 PRO 98 - QD1 LEU 393 far 0 89 0 - 7.6-24.4 HB3 PRO 98 - QD1 LEU 93 far 0 89 0 - 7.7-12.1 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 7.7-12.1 HB3 PRO 97 - QD1 LEU 393 far 0 60 0 - 9.0-19.9 QB GLN 82 - QD1 LEU 93 far 0 99 0 - 9.3-16.0 QB GLN 82 - QD1 LEU 393 far 0 99 0 - 9.8-20.6 HB3 PRO 97 - QD1 LEU 93 far 0 60 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 4.28 A increased from 3.81 A): 1 out of 13 assignments used, quality = 0.62: QG GLN 105 + QD1 LEU 93 OK 62 68 93 99 1.8-4.6 2.3/1230=54, 3.3/3279=51, 2.3/3297=50, ~1231=38...(9) HG2 GLN 101 - QD1 LEU 93 poor 13 100 23 56 3.7-6.5 3269/2.1=31, 1174/5.0=24, 1228/1230=8, 3503/4292=7 HG2 GLU 114 - QD1 LEU 393 far 2 90 3 - 1.8-21.6 HB2 PRO 58 - QD1 LEU 393 far 0 85 0 - 5.0-14.3 HG2 GLN 101 - QD1 LEU 393 far 0 100 0 - 5.2-20.5 HG3 GLU 60 - QD1 LEU 393 far 0 83 0 - 5.3-13.7 HG2 GLU 114 - QD1 LEU 93 far 0 90 0 - 5.9-8.2 HB2 PRO 58 - QD1 LEU 93 far 0 85 0 - 6.4-12.0 QG GLN 105 - QD1 LEU 393 far 0 68 0 - 6.9-23.0 HB2 PRO 98 - QD1 LEU 93 far 0 71 0 - 8.5-12.6 HB2 PRO 98 - QD1 LEU 393 far 0 71 0 - 8.9-24.6 HG2 GLU 85 - QD1 LEU 93 far 0 90 0 - 9.7-15.1 HG2 GLU 85 - QD1 LEU 393 far 0 90 0 - 9.8-20.6 Violated in 1 structures by 0.02 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 95 + HA LEU 93 far 12 100 13 - 4.2-5.5 QB ALA 95 + HA LEU 393 far 2 100 3 - 4.6-12.7 QG ARG 48 + HA LEU 93 far 0 100 0 - 5.0-9.5 QG ARG 66 + HA LEU 393 far 0 73 0 - 9.6-15.3 Violated in 19 structures by 0.40 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.84 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.82: HD3 PRO 109 + QD1 LEU 93 OK 82 87 95 99 3.3-4.7 3276/2.1=87, 2.3/3270=84, ~3266=56, 3670=30 HD3 PRO 109 - QD1 LEU 393 far 2 87 3 - 3.7-23.7 Violated in 0 structures by 0.00 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.30: HD3 PRO 109 + QD2 LEU 93 OK 30 71 45 93 2.5-5.6 2.3/3266=63, 3275/2.1=55, ~3270=42, ~3681=16...(6) HD3 PRO 109 - QD2 LEU 393 far 0 71 0 - 6.1-22.7 Violated in 12 structures by 0.46 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.50 A increased from 5.10 A): 1 out of 7 assignments used, quality = 0.53: HA PHE 92 + HB2 LEU 93 OK 53 63 88 97 4.9-5.7 6.1=73, 6.4/3271=52, 6.8/3280=42, 1716/8.1=29...(6) HA GLU 90 - HB2 LEU 93 lone 6 89 83 8 2.9-6.2 8.4/144=7 HB3 SER 111 - HB2 LEU 393 far 0 65 0 - 6.4-21.9 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 6.6-13.0 HA PHE 92 - HB2 LEU 393 far 0 63 0 - 6.9-17.4 HA GLU 90 - HB2 LEU 393 far 0 89 0 - 7.5-22.3 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 9.7-14.2 Violated in 16 structures by 0.18 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 4.69 A increased from 3.75 A): 3 out of 16 assignments used, quality = 0.92: HA GLN 105 + QD2 LEU 93 OK 81 93 88 99 2.3-4.5 3279/2.1=66, 3.0/3295=53, 5.4/1231=37, ~3301=37...(9) HA ALA 115 + QD2 LEU 93 OK 43 76 68 84 3.0-6.9 3887/3266=41, 2.1/3253=36, 3.0/3293=35, ~1684=12...(8) HA PRO 112 + QD2 LEU 93 OK 29 83 50 69 3.7-6.7 108/3289=22, 3804/3293=22, 3742/3253=18, 111/3290=16...(9) HA GLN 59 - QD2 LEU 393 far 17 100 18 - 3.2-11.0 HA LEU 89 - QD2 LEU 93 far 4 73 5 - 4.7-7.8 HA PRO 112 - QD2 LEU 393 far 2 83 3 - 2.8-16.2 HA ALA 115 - QD2 LEU 393 far 2 76 3 - 2.8-18.5 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 5.0-10.7 HA GLN 91 - QD2 LEU 393 far 0 97 0 - 5.3-19.1 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 5.4-7.2 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 5.4-7.4 HA LEU 89 - QD2 LEU 393 far 0 73 0 - 6.3-16.7 QA GLY 121 - QD2 LEU 393 far 0 89 0 - 8.0-17.9 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 8.4-11.6 HA GLN 105 - QD2 LEU 393 far 0 93 0 - 8.7-23.5 QA GLY 127 - QD2 LEU 93 far 0 99 0 - 9.7-17.3 Violated in 0 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 4.26 A increased from 3.79 A): 1 out of 18 assignments used, quality = 0.86: HA GLN 105 + QD1 LEU 93 OK 86 100 93 93 1.8-4.3 3.3/3273=48, 3.0/3301=42, ~3295=30, 3278/2.1=29...(7) HA PRO 112 - QD1 LEU 93 poor 11 99 23 48 3.3-7.8 108/3296=17, 3278/2.1=10, 442/3300=10, 3742/3252=8...(7) HA GLN 91 - QD1 LEU 93 far 5 100 5 - 4.5-6.9 HA PRO 112 - QD1 LEU 393 far 2 99 3 - 3.4-17.1 HB3 SER 111 - QD1 LEU 393 far 2 81 3 - 3.6-20.2 HA PHE 92 - QD1 LEU 93 far 0 83 0 - 4.6-6.8 HA GLN 59 - QD1 LEU 393 far 0 89 0 - 4.9-11.8 HA GLN 91 - QD1 LEU 393 far 0 100 0 - 4.9-19.8 QA GLY 106 - QD1 LEU 93 far 0 81 0 - 5.0-7.7 HB3 SER 111 - QD1 LEU 93 far 0 81 0 - 5.7-9.7 HA PHE 92 - QD1 LEU 393 far 0 83 0 - 6.6-16.6 QA GLY 121 - QD1 LEU 393 far 0 100 0 - 6.9-19.1 HA GLN 59 - QD1 LEU 93 far 0 89 0 - 7.4-11.8 HA GLN 105 - QD1 LEU 393 far 0 100 0 - 7.5-24.7 QA GLY 106 - QD1 LEU 393 far 0 81 0 - 8.9-24.6 QA GLY 127 - QD1 LEU 93 far 0 100 0 - 9.0-18.6 HA ARG 46 - QD1 LEU 93 far 0 99 0 - 9.5-14.5 QA GLY 121 - QD1 LEU 93 far 0 100 0 - 9.8-12.7 Violated in 1 structures by 0.00 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 8 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.1-4.0 1176=89, 3283/1.8=78, 1179/3.1=65, 438/4.0=63...(16) H ALA 117 - HB2 LEU 393 far 7 95 8 - 3.0-18.7 H GLY 94 - HB2 LEU 393 far 0 100 0 - 5.0-21.1 H GLU 90 - HB2 LEU 93 far 0 68 0 - 5.6-7.9 H ALA 117 - HB2 LEU 93 far 0 95 0 - 7.0-13.0 H GLU 90 - HB2 LEU 393 far 0 68 0 - 7.8-20.3 H ALA 61 - HB2 LEU 393 far 0 90 0 - 7.9-12.2 H ALA 61 - HB2 LEU 93 far 0 90 0 - 8.3-13.7 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 6 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.1 4.0=100 H LEU 93 - HB2 LEU 393 far 0 100 0 - 5.8-20.0 H LEU 62 - HB2 LEU 93 far 0 93 0 - 6.1-11.9 H LEU 62 - HB2 LEU 393 far 0 93 0 - 6.4-12.9 H LEU 45 - HB2 LEU 93 far 0 76 0 - 8.7-15.0 H GLN 64 - HB2 LEU 393 far 0 100 0 - 9.2-13.9 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 3.3-3.6 765=98, 767/3.1=57, 3300/3.1=45, 3285/3.0=44...(17) H LEU 93 - HB3 LEU 393 far 0 99 0 - 6.3-20.9 H LEU 62 - HB3 LEU 393 far 0 78 0 - 6.4-13.6 H LEU 62 - HB3 LEU 93 far 0 78 0 - 7.4-12.8 Violated in 0 structures by 0.00 A. Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 1 out of 6 assignments used, quality = 0.97: H GLY 94 + HB3 LEU 93 OK 97 99 98 100 2.3-4.4 1178=88, 1176/1.8=82, 438/765=66, 1179/3.1=62...(15) H ALA 117 - HB3 LEU 393 far 8 81 10 - 1.9-18.7 H GLY 94 - HB3 LEU 393 far 0 99 0 - 6.2-21.8 H ALA 117 - HB3 LEU 93 far 0 81 0 - 7.7-13.3 H ALA 61 - HB3 LEU 393 far 0 99 0 - 7.8-12.8 H ALA 61 - HB3 LEU 93 far 0 99 0 - 9.3-14.4 Violated in 4 structures by 0.03 A. Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 1 out of 6 assignments used, quality = 0.37: QD PHE 92 + HG LEU 93 OK 37 83 45 100 2.5-6.0 3289/2.1=85, ~164=65, 3296/2.1=60, ~3290=49...(12) HE22 GLN 59 - HG LEU 393 far 2 73 3 - 4.1-13.3 QD PHE 92 - HG LEU 393 far 0 83 0 - 5.6-16.5 H LEU 96 - HG LEU 393 far 0 100 0 - 5.9-21.7 H LEU 96 - HG LEU 93 far 0 100 0 - 6.4-8.9 HE22 GLN 59 - HG LEU 93 far 0 73 0 - 8.6-17.9 Violated in 11 structures by 0.49 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 5 assignments used, quality = 0.91: H LEU 93 + HG LEU 93 OK 91 99 93 100 1.7-5.0 767/2.1=91, 765/3.0=81, 2.9/389=80, 766/2.1=77...(15) H LEU 62 - HG LEU 93 far 0 78 0 - 6.2-12.6 H LEU 62 - HG LEU 393 far 0 78 0 - 7.8-15.0 H LEU 93 - HG LEU 393 far 0 99 0 - 8.0-22.1 H GLN 64 - HG LEU 393 far 0 95 0 - 9.2-15.8 Violated in 3 structures by 0.05 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.89: H VAL 77 + QG PRO 75 OK 86 90 100 95 4.0-4.5 294/4.8=56, 304/2.2=46, 1017/5.9=29, 7.1=28...(9) H GLY 94 + HG LEU 93 OK 26 73 35 100 4.1-5.8 3.6/389=70, 1179/2.1=67, 5.5=63, 3292/2.1=60...(12) H VAL 77 - QG PRO 375 poor 7 90 28 29 4.0-7.9 4.0/1731=10, 4.0/3146=7, 304/2.2=6, 2756/6.1=6 H GLY 94 - HG LEU 393 far 0 73 0 - 5.9-23.2 H ALA 61 - HG LEU 393 far 0 95 0 - 7.8-13.8 H ALA 61 - HG LEU 93 far 0 95 0 - 8.4-15.4 H ARG 123 - HG LEU 93 far 0 95 0 - 9.9-16.9 Violated in 0 structures by 0.00 A. Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 114 + QD1 LEU 393 far 16 92 18 - 1.9-19.3 HA ALA 102 + QD1 LEU 93 far 0 57 0 - 4.6-8.4 HD2 PRO 58 + QD1 LEU 393 far 0 97 0 - 6.6-14.3 HA GLU 114 + QD1 LEU 93 far 0 92 0 - 7.1-10.7 HA GLN 64 + QD1 LEU 393 far 0 87 0 - 7.2-15.4 HA ALA 63 + QD1 LEU 393 far 0 100 0 - 7.7-13.0 HD2 PRO 58 + QD1 LEU 93 far 0 97 0 - 7.8-14.6 HA GLU 85 + QD1 LEU 393 far 0 60 0 - 8.7-17.7 HA ALA 102 + QD1 LEU 393 far 0 57 0 - 9.1-24.7 HA GLU 85 + QD1 LEU 93 far 0 60 0 - 9.2-13.1 HA ALA 63 + QD1 LEU 93 far 0 100 0 - 9.5-14.0 Violated in 13 structures by 1.11 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 12 assignments used, quality = 0.00: HA GLU 114 + QD2 LEU 393 far 7 100 8 - 3.5-18.1 HD2 PRO 58 + QD2 LEU 393 far 5 100 5 - 4.0-12.9 HA LEU 96 + QD2 LEU 93 far 0 83 0 - 4.8-8.3 HA LEU 96 + QD2 LEU 393 far 0 83 0 - 5.1-16.1 HD2 PRO 58 + QD2 LEU 93 far 0 100 0 - 5.4-12.9 HA GLU 114 + QD2 LEU 93 far 0 100 0 - 6.1-10.0 HA ALA 63 + QD2 LEU 393 far 0 92 0 - 8.0-11.2 HA ALA 63 + QD2 LEU 93 far 0 92 0 - 8.4-13.8 HA TYR 52 + QD2 LEU 93 far 0 92 0 - 9.0-11.6 HA TYR 52 + QD2 LEU 393 far 0 92 0 - 9.0-13.4 HA GLU 85 + QD2 LEU 93 far 0 95 0 - 9.1-12.9 HA GLU 85 + QD2 LEU 393 far 0 95 0 - 9.7-18.2 Violated in 16 structures by 1.06 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.93: QD PHE 92 + QD2 LEU 93 OK 93 96 98 99 1.6-4.0 3284/2.1=53, 2.2/3290=52, 149=48, 3296/2.1=43...(13) HE22 GLN 59 - QD2 LEU 393 far 16 90 18 - 2.8-11.4 H LEU 96 - QD2 LEU 393 far 2 100 3 - 2.9-17.0 H LEU 96 - QD2 LEU 93 far 0 100 0 - 4.3-6.1 QD PHE 92 - QD2 LEU 393 far 0 96 0 - 4.5-13.2 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 6.0-13.7 Violated in 2 structures by 0.01 A. Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.69 A increased from 4.42 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 1.8-4.8 2.2/3289=89, 165/3318=68, 164=60, ~3284=52...(14) QE PHE 92 - QD2 LEU 393 far 17 100 18 - 4.0-12.6 QD PHE 50 - QD2 LEU 93 far 0 65 0 - 7.0-9.5 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 7.2-14.0 QD PHE 50 - QD2 LEU 393 far 0 65 0 - 8.9-13.6 Violated in 2 structures by 0.01 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.50 A increased from 5.25 A): 2 out of 12 assignments used, quality = 0.90: HE21 GLN 101 + QD2 LEU 93 OK 73 92 83 96 2.7-6.5 1201/3318=65, 1199/3.1=63, 3.5/3269=40, 455/6.2=24...(6) H ALA 95 + QD2 LEU 93 OK 62 78 80 100 4.4-6.5 431/3292=67, 439/3294=57, 6.6/881=50, 1113/3318=47...(11) HE21 GLN 64 - QD2 LEU 393 far 5 90 5 - 4.3-13.5 HE21 GLN 59 - QD2 LEU 393 lone 4 87 25 18 2.6-10.6 3355/3318=13, 4163/7.2=3, 1865/391=2 HE21 GLN 101 - QD2 LEU 393 far 2 92 3 - 3.1-18.9 H ALA 95 - QD2 LEU 393 far 2 78 3 - 4.1-16.9 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 5.9-14.2 H GLY 57 - QD2 LEU 93 far 0 83 0 - 7.5-14.3 H GLY 57 - QD2 LEU 393 far 0 83 0 - 7.6-11.9 H LEU 122 - QD2 LEU 93 far 0 98 0 - 7.8-11.5 H LEU 122 - QD2 LEU 393 far 0 98 0 - 8.7-19.8 H PHE 47 - QD2 LEU 93 far 0 93 0 - 9.8-14.2 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 8 assignments used, quality = 0.97: H GLY 94 + QD2 LEU 93 OK 97 99 98 100 3.5-4.6 1180=96, 1179/2.1=86, 3.6/881=81, 1176/3.1=74...(18) H ALA 117 - QD2 LEU 393 far 14 81 18 - 2.5-16.3 H ALA 117 - QD2 LEU 93 far 10 81 13 - 3.9-9.0 H GLY 94 - QD2 LEU 393 far 2 99 3 - 3.7-18.6 H ALA 61 - QD2 LEU 393 far 0 99 0 - 6.4-10.6 H ALA 61 - QD2 LEU 93 far 0 99 0 - 6.8-11.6 H ARG 123 - QD2 LEU 93 far 0 76 0 - 8.3-12.6 H ARG 123 - QD2 LEU 393 far 0 76 0 - 9.6-19.7 Violated in 2 structures by 0.03 A. Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 2 out of 7 assignments used, quality = 0.50: H ALA 115 + QD2 LEU 93 OK 31 97 40 81 3.9-7.1 3698/3266=41, 2.9/3253=32, 3.0/3278=19, ~1684=11...(9) H VAL 104 + QD2 LEU 93 OK 28 99 35 80 3.9-6.7 637/3295=50, 725/3318=45, 6.5/3278=16, 7.3/3269=10 H ALA 115 - QD2 LEU 393 far 7 97 8 - 1.1-17.4 H GLY 121 - QD2 LEU 393 far 0 99 0 - 7.1-18.5 H GLY 121 - QD2 LEU 93 far 0 99 0 - 7.5-11.3 H GLY 128 - QD2 LEU 93 far 0 87 0 - 9.6-19.8 H VAL 104 - QD2 LEU 393 far 0 99 0 - 9.8-21.3 Violated in 6 structures by 0.10 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 8 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.7-4.0 767=85, 2.9/881=74, 765/3.1=65, 3300/2.1=62...(20) H LEU 62 - QD2 LEU 93 far 0 93 0 - 5.5-10.4 H LEU 93 - QD2 LEU 393 far 0 100 0 - 6.1-17.8 H LEU 62 - QD2 LEU 393 far 0 93 0 - 6.5-11.9 H GLN 64 - QD2 LEU 393 far 0 100 0 - 7.6-12.5 H GLN 64 - QD2 LEU 93 far 0 100 0 - 9.0-13.7 HE1 HIS 51 - QD2 LEU 93 far 0 73 0 - 9.3-16.0 H LEU 45 - QD2 LEU 93 far 0 76 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 5.41 A increased from 4.81 A): 1 out of 4 assignments used, quality = 0.92: H GLN 105 + QD2 LEU 93 OK 92 98 95 99 2.2-5.4 3301/2.1=61, 1220/3318=58, ~3279=55, 3.0/3278=43...(8) H GLU 60 - QD2 LEU 393 far 7 97 8 - 4.9-9.5 H GLU 60 - QD2 LEU 93 far 0 97 0 - 7.6-12.3 H GLN 105 - QD2 LEU 393 far 0 98 0 - 9.3-22.8 Violated in 1 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 5.16 A increased from 4.86 A): 1 out of 6 assignments used, quality = 0.91: QD PHE 92 + QD1 LEU 93 OK 91 96 95 100 2.1-5.2 3289/2.1=97, 3284/2.1=85, ~164=78, 440/3300=64...(16) HE22 GLN 59 - QD1 LEU 393 far 5 90 5 - 5.0-12.9 H LEU 96 - QD1 LEU 393 far 2 100 3 - 4.6-18.1 QD PHE 92 - QD1 LEU 393 far 2 96 3 - 5.3-13.9 H LEU 96 - QD1 LEU 93 far 0 100 0 - 5.7-8.2 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 8.3-15.0 Violated in 1 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 3 assignments used, quality = 0.97: HE21 GLN 105 + QD1 LEU 93 OK 97 99 98 100 2.0-5.2 1224=88, 1.7/1230=81, 1342/2.1=81, 2.3/3273=76...(8) HE21 GLN 105 - QD1 LEU 393 far 0 99 0 - 5.8-24.2 QD PHE 47 - QD1 LEU 93 far 0 99 0 - 7.1-10.8 Violated in 1 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 5.48 A increased from 4.62 A): 1 out of 8 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 3.5-5.3 5.0=100 H ALA 117 - QD1 LEU 393 poor 16 81 20 - 1.6-17.0 H GLY 94 - QD1 LEU 393 far 2 99 3 - 3.1-19.4 H ALA 117 - QD1 LEU 93 far 2 81 3 - 5.8-10.7 H ALA 61 - QD1 LEU 393 far 0 99 0 - 7.8-11.8 H ALA 61 - QD1 LEU 93 far 0 99 0 - 8.6-13.0 H ARG 123 - QD1 LEU 393 far 0 76 0 - 9.4-21.1 H ARG 123 - QD1 LEU 93 far 0 76 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 0 out of 6 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 393 far 17 100 18 - 1.7-18.3 H ALA 115 + QD1 LEU 93 far 17 100 18 - 4.4-8.3 H VAL 104 + QD1 LEU 93 far 5 90 5 - 4.7-7.5 H GLY 121 + QD1 LEU 393 far 0 90 0 - 6.3-19.9 H VAL 104 + QD1 LEU 393 far 0 90 0 - 8.9-23.1 H GLY 121 + QD1 LEU 93 far 0 90 0 - 9.2-12.8 Violated in 12 structures by 0.40 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.43 A increased from 4.17 A): 1 out of 7 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 1.8-4.6 766=91, 767/2.1=88, 765/3.1=75, 4.0/3271=70...(21) H LEU 93 - QD1 LEU 393 far 0 100 0 - 6.1-18.7 H LEU 62 - QD1 LEU 93 far 0 93 0 - 7.2-11.5 H LEU 62 - QD1 LEU 393 far 0 93 0 - 7.5-12.8 H LEU 45 - QD1 LEU 93 far 0 76 0 - 8.1-14.1 H GLN 64 - QD1 LEU 393 far 0 100 0 - 8.5-13.8 HE1 HIS 51 - QD1 LEU 93 far 0 73 0 - 8.8-17.2 Violated in 1 structures by 0.01 A. Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.50 A increased from 5.09 A): 1 out of 4 assignments used, quality = 0.65: H GLN 105 + QD1 LEU 93 OK 65 71 93 99 3.1-5.8 3.0/3279=79, 3295/2.1=64, 4.4/3273=59, 6.5/3297=40...(7) H GLU 60 - QD1 LEU 393 far 0 68 0 - 7.2-10.6 H GLN 105 - QD1 LEU 393 far 0 71 0 - 8.7-24.0 H GLU 60 - QD1 LEU 93 far 0 68 0 - 9.8-13.8 Violated in 6 structures by 0.06 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 5.50 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.88: HE22 GLN 101 + HA2 GLY 94 OK 88 99 90 99 2.7-5.4 456/1.8=64, ~455=43, 433/2.9=41, ~3307=38...(9) HE22 GLN 105 - HA2 GLY 94 poor 16 71 23 - 4.7-8.4 HE22 GLN 105 - HA2 GLY 394 far 0 71 0 - 7.0-25.5 HE22 GLN 101 - HA2 GLY 394 far 0 99 0 - 7.1-23.1 Violated in 0 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 2 out of 11 assignments used, quality = 0.95: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 2.4-3.4 3.4=100 HE21 GLN 101 + HA2 GLY 94 OK 23 99 25 94 2.8-5.8 ~3306=35, 1.7/3302=32, ~456=31, 455/1.8=29...(15) HE21 GLN 59 - HA2 GLY 394 far 2 97 3 - 3.4-10.7 H ALA 95 - HA2 GLY 394 far 0 93 0 - 4.2-18.9 HE21 GLN 101 - HA2 GLY 394 far 0 99 0 - 6.3-21.7 H PHE 47 - HA2 GLY 94 far 0 78 0 - 6.5-11.7 H GLY 57 - HA2 GLY 394 far 0 96 0 - 6.5-15.1 HE21 GLN 64 - HA2 GLY 94 far 0 73 0 - 7.7-15.7 HE21 GLN 64 - HA2 GLY 394 far 0 73 0 - 8.4-13.4 HE21 GLN 59 - HA2 GLY 94 far 0 97 0 - 9.5-18.0 H GLY 57 - HA2 GLY 94 far 0 96 0 - 9.6-16.2 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 2.3-2.4 2.9=100 H ALA 61 - HA2 GLY 394 far 5 99 5 - 3.8-12.1 H GLY 94 - HA2 GLY 394 far 0 99 0 - 3.9-20.7 H ALA 117 - HA2 GLY 394 far 0 81 0 - 5.4-15.8 H ALA 61 - HA2 GLY 94 far 0 99 0 - 7.7-12.7 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 5.50 A increased from 4.95 A): 1 out of 7 assignments used, quality = 0.94: H LEU 93 + HA2 GLY 94 OK 94 99 95 100 4.9-5.8 422/2.9=97, 5.9=79, 439/3.4=65, 765/5.9=57...(16) H LEU 62 - HA2 GLY 394 poor 20 78 25 - 1.5-12.9 H LEU 93 - HA2 GLY 394 far 10 99 10 - 1.7-19.8 HE1 HIS 51 - HA2 GLY 94 far 0 90 0 - 6.2-14.5 H LEU 62 - HA2 GLY 94 far 0 78 0 - 6.8-11.2 H GLN 64 - HA2 GLY 394 far 0 95 0 - 7.2-14.4 H GLN 64 - HA2 GLY 94 far 0 95 0 - 7.8-12.8 Violated in 6 structures by 0.06 A. Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.93: HE22 GLN 101 + HA3 GLY 94 OK 93 99 98 96 1.8-3.8 456=58, 1.7/3307=41, 456/1.8=32, 433/2.9=31...(9) HE22 GLN 105 - HA3 GLY 94 poor 11 71 30 54 3.3-7.1 1230/6.2=22, 1231/6.2=21, 521/5.3=20, 521/1.8=6 HE22 GLN 105 - HA3 GLY 394 far 0 71 0 - 6.1-25.6 HE22 GLN 101 - HA3 GLY 394 far 0 99 0 - 7.1-23.2 Violated in 0 structures by 0.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 2 out of 12 assignments used, quality = 0.98: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 3.0-3.6 3.4=100 HE21 GLN 101 + HA3 GLY 94 OK 71 99 75 96 1.6-4.4 1.7/3306=48, 455=30, 1198/3340=30, ~3302=29...(15) HE21 GLN 59 - HA3 GLY 394 far 10 97 10 - 3.2-10.9 H ALA 95 - HA3 GLY 394 far 0 93 0 - 5.1-19.4 H GLY 57 - HA3 GLY 394 far 0 96 0 - 6.1-14.1 HE21 GLN 101 - HA3 GLY 394 far 0 99 0 - 6.3-21.7 H PHE 47 - HA3 GLY 94 far 0 78 0 - 7.5-13.4 HE21 GLN 64 - HA3 GLY 94 far 0 73 0 - 9.0-16.2 HE21 GLN 64 - HA3 GLY 394 far 0 73 0 - 9.2-13.9 HE21 GLN 59 - HA3 GLY 94 far 0 97 0 - 9.4-18.0 H LEU 122 - HA3 GLY 394 far 0 89 0 - 9.7-20.8 H GLY 57 - HA3 GLY 94 far 0 96 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 6 assignments used, quality = 0.93: H GLY 94 + HA3 GLY 94 OK 93 93 100 100 2.7-3.0 2.9=100 H ALA 117 - HA3 GLY 394 far 3 60 5 - 3.7-16.1 H ALA 61 - HA3 GLY 394 far 0 100 0 - 4.6-12.5 H GLY 94 - HA3 GLY 394 far 0 93 0 - 4.8-20.7 H ALA 61 - HA3 GLY 94 far 0 100 0 - 8.4-13.0 H ALA 117 - HA3 GLY 94 far 0 60 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 5.50 A increased from 4.90 A): 1 out of 7 assignments used, quality = 0.96: H LEU 93 + HA3 GLY 94 OK 96 99 98 100 5.2-5.7 422/2.9=97, 5.9=79, 439/3.4=65, 765/5.9=57...(15) H LEU 62 - HA3 GLY 394 far 8 78 10 - 3.3-13.2 H LEU 93 - HA3 GLY 394 far 5 99 5 - 2.8-20.2 HE1 HIS 51 - HA3 GLY 94 far 0 90 0 - 6.4-14.8 H LEU 62 - HA3 GLY 94 far 0 78 0 - 8.0-11.6 H GLN 64 - HA3 GLY 394 far 0 95 0 - 8.9-15.4 H GLN 64 - HA3 GLY 94 far 0 95 0 - 9.3-14.0 Violated in 8 structures by 0.07 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.94 A increased from 3.71 A): 2 out of 11 assignments used, quality = 0.65: QB ALA 61 + QB ALA 95 OK 49 65 90 83 1.3-4.3 1667/1723=34, 1597/1711=25, 1666/278=21, 1665/246=20...(12) HG LEU 96 + QB ALA 95 OK 32 99 35 91 2.5-5.7 1185/3.6=52, 2.1/3311=39, ~1113=30, ~1112=23...(10) QB ALA 61 - QB ALA 395 poor 18 65 28 - 1.2-6.3 HG LEU 96 - QB ALA 395 far 10 99 10 - 2.8-11.9 HG2 GLN 91 - QB ALA 95 far 6 63 10 - 3.9-5.8 HG2 GLN 91 - QB ALA 395 far 3 63 5 - 2.7-11.1 QB ARG 66 - QB ALA 95 far 0 100 0 - 7.3-10.0 HB3 PRO 109 - QB ALA 95 far 0 83 0 - 7.4-12.4 QB ARG 66 - QB ALA 395 far 0 100 0 - 7.9-10.4 HB3 PRO 109 - QB ALA 395 far 0 83 0 - 9.3-13.6 HB2 LEU 122 - QB ALA 95 far 0 87 0 - 9.7-13.5 Violated in 1 structures by 0.00 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.84 A increased from 4.31 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + QB ALA 95 OK 95 100 95 100 1.9-4.8 1189/3.6=64, 5.7=62, 4179/2059=58, 1112/1111=51...(23) QD2 LEU 96 + QB ALA 395 OK 25 100 28 90 2.6-8.7 4183/246=48, 4179/2059=41, 2060/2059=39, 4182/234=22...(10) Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA LEU 96 OK 97 99 98 100 1.7-3.5 3.7=100 QD2 LEU 96 - HA LEU 396 far 12 99 13 - 1.6-11.0 Violated in 4 structures by 0.05 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 QD1 LEU 96 - HG LEU 396 far 0 99 0 - 5.1-14.0 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 - 4.2-10.1 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 11 assignments used, quality = 0.92: HB2 GLN 101 + HB3 LEU 96 OK 88 98 90 100 1.6-5.4 3506/3.1=61, ~4096=52, 3.0/3335=49, 4060/3.1=48...(31) HG3 GLN 101 + HB3 LEU 96 OK 35 100 35 100 3.0-6.5 4090/1.8=82, ~4096=69, 4092/3.1=65, ~3337=57...(28) HB3 PRO 58 - HB3 LEU 96 poor 20 65 30 - 2.6-7.4 HB3 PRO 58 - HB3 LEU 396 far 11 65 18 - 3.0-10.3 HB3 PRO 97 - HB3 LEU 396 far 2 95 3 - 4.6-19.2 HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.5-7.0 HB2 GLN 101 - HB3 LEU 396 far 0 98 0 - 6.1-18.1 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.4-9.4 HG3 GLN 101 - HB3 LEU 396 far 0 100 0 - 7.4-20.3 QB GLU 99 - HB3 LEU 396 far 0 100 0 - 9.1-19.0 HB2 GLU 125 - HB3 LEU 96 far 0 97 0 - 9.4-17.4 Violated in 2 structures by 0.02 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 3.21 A increased from 2.85 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-3.2 3.1=100 QD1 LEU 118 - QD1 LEU 96 far 5 90 5 - 3.1-6.1 QD2 LEU 118 - QD1 LEU 396 far 2 100 3 - 2.4-14.0 QD1 LEU 118 - QD1 LEU 396 far 2 90 3 - 1.8-14.5 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 3.5-5.8 QG2 ILE 100 - QD1 LEU 96 far 0 90 0 - 3.7-6.1 HB3 LEU 96 - QD1 LEU 396 far 0 100 0 - 4.1-13.4 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 4.2-6.8 QD1 LEU 93 - QD1 LEU 396 far 0 85 0 - 6.1-16.1 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.2-9.0 QG2 ILE 100 - QD1 LEU 396 far 0 90 0 - 6.7-12.3 QG1 VAL 88 - QD1 LEU 396 far 0 98 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.81 A increased from 3.05 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 93 + QD1 LEU 96 OK 97 100 100 97 1.8-4.0 881/3261=52, 164/165=39, 3289/148=32, 3.1/3258=31...(14) QD2 LEU 93 - QD1 LEU 396 far 0 100 0 - 5.3-14.8 QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 7.4-10.3 QD1 LEU 89 - QD1 LEU 396 far 0 76 0 - 8.5-15.1 Violated in 2 structures by 0.02 A. Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.55 A increased from 3.34 A): 1 out of 4 assignments used, quality = 0.95: QG1 VAL 119 + QD1 LEU 96 OK 95 100 95 100 1.3-3.6 3951=95, 3949/2.1=74, 3952/2.1=70, 2.1/1754=65...(13) QG1 VAL 119 - QD1 LEU 396 far 2 100 3 - 3.2-11.2 QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.1-10.6 QG2 VAL 88 - QD1 LEU 396 far 0 78 0 - 9.4-11.6 Violated in 4 structures by 0.06 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.87 A increased from 4.10 A): 2 out of 6 assignments used, quality = 0.96: QB ALA 115 + QD1 LEU 96 OK 93 98 95 100 1.8-5.4 1679=79, 1688/165=72, 1687/148=58, 178/182=53...(10) HB3 LEU 93 + QD1 LEU 96 OK 43 65 65 100 3.6-5.6 2.9/3261=82, 3.1/3318=82, 1.8/3258=65, 4.0/3357=48...(12) QB ALA 115 - QD1 LEU 396 far 2 98 3 - 1.6-12.2 HB3 LEU 93 - QD1 LEU 396 far 0 65 0 - 5.3-17.3 HG LEU 62 - QD1 LEU 96 far 0 100 0 - 5.6-10.5 HG LEU 62 - QD1 LEU 396 far 0 100 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 11 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 1.9-2.5 3.1=100 HG12 ILE 100 + QD1 LEU 96 OK 29 63 48 99 1.5-5.2 2.9/3463=40, ~3472=39, 3468=28, 1.8/3470=26...(21) QB ALA 117 - QD1 LEU 396 far 5 65 8 - 3.1-12.0 HB2 LEU 96 - QD1 LEU 396 far 0 100 0 - 4.1-14.5 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 4.4-8.0 QB ALA 63 - QD1 LEU 396 far 0 100 0 - 5.4-10.2 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 6.3-10.7 HG12 ILE 100 - QD1 LEU 396 far 0 63 0 - 6.3-14.1 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.6-9.7 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.4-11.3 HB3 LEU 122 - QD1 LEU 396 far 0 83 0 - 8.9-18.1 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 10 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 7 92 8 - 2.1-6.8 QB ALA 61 - QD1 LEU 396 far 0 92 0 - 4.8-8.4 HG LEU 96 - QD1 LEU 396 far 0 100 0 - 5.1-14.0 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 5.2-8.7 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.5-8.9 HB3 PRO 109 - QD1 LEU 396 far 0 99 0 - 6.2-17.4 HB2 LEU 122 - QD1 LEU 396 far 0 57 0 - 8.1-17.7 HB2 ARG 124 - QD1 LEU 96 far 0 85 0 - 8.7-13.8 QB ARG 66 - QD1 LEU 96 far 0 89 0 - 9.6-13.2 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 2 out of 11 assignments used, quality = 0.99: HB2 GLN 101 + QD1 LEU 96 OK 93 98 95 100 1.5-3.8 3.0/3331=57, 3506=51, 3.0/3503=48, 1.8/3513=48...(35) HG3 GLN 101 + QD1 LEU 96 OK 90 100 90 100 2.0-4.1 1.8/3503=62, 4092=54, 4089/3331=47, 4090/3.1=44...(31) HB3 PRO 58 - QD1 LEU 396 far 8 65 13 - 3.3-9.9 HB3 PRO 58 - QD1 LEU 96 far 3 65 5 - 3.5-7.5 HB3 PRO 97 - QD1 LEU 396 far 0 95 0 - 4.3-15.3 HG3 GLN 101 - QD1 LEU 396 far 0 100 0 - 5.3-17.4 HB2 GLN 101 - QD1 LEU 396 far 0 98 0 - 5.5-15.6 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 5.8-7.4 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.0-8.4 QB GLU 99 - QD1 LEU 396 far 0 100 0 - 7.8-16.0 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.3-14.1 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 = 1.00: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 1.3-3.5 3503=92, 4096/3.1=65, 1.8/4092=65, 3596/3591=63...(29) HB2 PRO 58 + QD1 LEU 96 OK 24 71 38 92 2.2-7.1 168/182=37, 2170/165=29, 2131/1754=29, 2133/3319=28...(13) HG3 GLU 60 - QD1 LEU 396 far 16 93 18 - 1.8-10.1 HB2 PRO 58 - QD1 LEU 396 far 7 71 10 - 2.6-9.6 QG GLU 99 - QD1 LEU 96 far 0 57 0 - 4.6-7.5 HG2 GLN 101 - QD1 LEU 396 far 0 99 0 - 4.9-16.0 HG2 GLU 114 - QD1 LEU 396 far 0 78 0 - 5.4-17.8 HG3 GLU 60 - QD1 LEU 96 far 0 93 0 - 6.1-11.7 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 6.2-10.3 QG GLU 99 - QD1 LEU 396 far 0 57 0 - 8.0-14.3 Violated in 0 structures by 0.00 A. Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 1 out of 7 assignments used, quality = 0.97: HD3 PRO 97 + QD1 LEU 96 OK 97 100 98 100 3.3-4.6 4.8=97, 3327/2.1=91, 241/251=55, ~3413=51...(20) HD3 PRO 97 - QD1 LEU 396 far 2 100 3 - 4.4-13.3 HB2 PHE 50 - QD1 LEU 96 far 2 68 3 - 4.0-10.0 QD ARG 103 - QD1 LEU 96 far 0 97 0 - 5.7-8.7 HB2 PHE 50 - QD1 LEU 396 far 0 68 0 - 8.5-14.6 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 8.7-13.4 QD ARG 103 - QD1 LEU 396 far 0 97 0 - 9.0-18.4 Violated in 0 structures by 0.00 A. Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.2-3.2 3.1=100 HG12 ILE 100 + QD2 LEU 96 OK 59 63 95 100 1.5-4.2 2.1/3472=78, 2.9/3464=41, 1.8/3471=36, 3468/2.1=32...(20) HB2 LEU 96 - QD2 LEU 396 far 10 100 10 - 3.0-12.3 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 4.6-8.3 QB ALA 117 - QD2 LEU 396 far 0 65 0 - 4.7-10.5 HG12 ILE 100 - QD2 LEU 396 far 0 63 0 - 4.8-12.0 QB ALA 63 - QD2 LEU 396 far 0 100 0 - 5.7-9.8 HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 5.9-9.4 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 6.3-11.4 HB3 LEU 122 - QD2 LEU 396 far 0 83 0 - 8.2-16.0 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 8 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.2-4.1 3414=89, 2728/3472=63, 3325/2.1=53, 1.8/3413=51...(21) HD3 PRO 97 - QD2 LEU 396 far 2 100 3 - 2.6-11.5 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 5.1-10.7 QD ARG 103 - QD2 LEU 96 far 0 97 0 - 5.9-9.2 HB2 PHE 50 - QD2 LEU 396 far 0 68 0 - 7.8-13.9 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 8.7-12.4 QD ARG 103 - QD2 LEU 396 far 0 97 0 - 9.0-16.3 QD ARG 124 - QD2 LEU 396 far 0 96 0 - 9.4-16.5 Violated in 1 structures by 0.01 A. Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 2 out of 8 assignments used, quality = 0.98: 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 60 83 73 100 1.7-5.0 ~3472=60, 3468/2.1=56, 3469/2.1=50, ~3471=41...(12) HB2 LEU 96 - HG LEU 396 far 0 95 0 - 5.6-16.6 HG12 ILE 100 - HG LEU 396 far 0 83 0 - 6.6-16.2 QB ALA 63 - HG LEU 396 far 0 99 0 - 6.8-12.4 QB ALA 63 - HG LEU 96 far 0 99 0 - 7.5-13.7 HB3 LEU 122 - HG LEU 96 far 0 96 0 - 7.7-12.1 HB3 LEU 122 - HG LEU 396 far 0 96 0 - 8.6-20.9 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 1 out of 12 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.2-3.0 3.0=100 QG2 ILE 100 - HG LEU 96 far 11 73 15 - 3.5-6.8 QD1 LEU 118 - HG LEU 396 far 2 99 3 - 2.7-16.6 QD2 LEU 118 - HG LEU 396 far 2 98 3 - 4.1-16.0 QD1 LEU 118 - HG LEU 96 far 0 99 0 - 4.6-9.3 HB3 LEU 96 - HG LEU 396 far 0 100 0 - 5.4-15.1 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 5.5-7.9 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 6.0-9.8 QG2 ILE 100 - HG LEU 396 far 0 73 0 - 6.8-13.9 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 7.5-12.0 QD1 LEU 93 - HG LEU 396 far 0 97 0 - 7.7-18.5 QG1 VAL 88 - HG LEU 396 far 0 89 0 - 9.8-13.4 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 9 assignments used, quality = 0.00: HA LEU 93 + HG LEU 96 poor 20 98 20 - 3.9-6.5 HA2 GLY 94 + HG LEU 396 far 5 100 5 - 3.9-19.5 HA3 GLY 94 + HG LEU 396 far 3 65 5 - 3.3-19.8 HA3 GLY 94 + HG LEU 96 far 0 65 0 - 4.6-8.7 HA2 GLY 94 + HG LEU 96 far 0 100 0 - 5.7-9.0 HA LEU 93 + HG LEU 396 far 0 98 0 - 6.3-18.9 HA LEU 62 + HG LEU 96 far 0 83 0 - 7.2-12.3 HA LEU 62 + HG LEU 396 far 0 83 0 - 9.8-13.8 HD3 PRO 126 + HG LEU 96 far 0 60 0 - 10.0-19.7 Violated in 18 structures by 0.67 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 1.5-3.5 3500=90, 3501/3591=57, 3509/3.1=42, 656/3503=41...(32) HA GLN 101 - QD1 LEU 396 far 0 100 0 - 6.9-16.1 Violated in 0 structures by 0.00 A. Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 4.01 A increased from 3.38 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 93 + QD1 LEU 96 OK 100 100 100 100 2.1-3.9 3261=100, 881/3318=59, 3260/2.1=38, 2.9/3357=36...(14) HA2 GLY 94 - QD1 LEU 96 far 15 100 15 - 3.6-7.4 HA2 GLY 94 - QD1 LEU 396 far 7 100 8 - 3.7-16.4 HA LEU 93 - QD1 LEU 396 far 0 100 0 - 5.6-16.1 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 6.3-9.2 HA LEU 62 - QD1 LEU 396 far 0 65 0 - 8.8-11.5 HA LEU 45 - QD1 LEU 96 far 0 98 0 - 9.6-14.0 HD3 PRO 126 - QD1 LEU 96 far 0 78 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 9 assignments used, quality = 1.00: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 1.7-4.9 4096/1.8=98, 3503/3.1=84, ~4090=73, 3505/3.1=63...(25) HB2 PRO 58 + HB3 LEU 96 OK 22 71 43 72 2.7-8.0 ~4178=30, ~1747=21, 3324/3.1=16, ~1751=12...(10) QG GLU 99 - HB3 LEU 96 poor 17 57 30 - 4.9-7.5 HB2 PRO 58 - HB3 LEU 396 poor 14 71 20 - 1.4-10.4 HG3 GLU 60 - HB3 LEU 396 far 12 93 13 - 2.6-10.1 HG3 GLU 60 - HB3 LEU 96 far 0 93 0 - 5.9-13.1 HG2 GLN 101 - HB3 LEU 396 far 0 99 0 - 6.7-18.7 HG2 GLU 114 - HB3 LEU 396 far 0 78 0 - 7.7-20.2 QG GLU 99 - HB3 LEU 396 far 0 57 0 - 7.8-17.3 Violated in 0 structures by 0.00 A. Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 1.8-3.8 4.8=100 HD3 PRO 97 - HB3 LEU 396 far 0 100 0 - 5.5-16.2 HB2 PHE 50 - HB3 LEU 96 far 0 68 0 - 6.5-13.0 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 7.9-11.7 QD ARG 124 - HB3 LEU 96 far 0 96 0 - 9.1-15.9 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 3 assignments used, quality = 0.93: HA GLN 101 + HB3 LEU 96 OK 93 98 95 100 2.3-5.3 3509/1.8=96, 3331/3.1=91, 3502/3.1=71, 462/3.8=70...(29) HA GLN 101 - HB3 LEU 396 far 0 98 0 - 7.3-18.3 HD3 PRO 109 - HB3 LEU 396 far 0 60 0 - 8.4-22.4 Violated in 4 structures by 0.06 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 2 out of 13 assignments used, quality = 0.75: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 2.6-4.6 4.8=100 HD3 PRO 58 + HB3 LEU 396 OK 23 76 33 93 2.3-7.2 4242=73, 843/851=34, 1751/3.1=22, 3341/2.8=14...(13) HD3 PRO 58 - HB3 LEU 96 poor 15 76 20 - 3.8-10.5 HA3 GLY 94 - HB3 LEU 96 far 10 100 10 - 4.3-7.8 HA3 GLY 94 - HB3 LEU 396 far 5 100 5 - 3.8-20.1 HD2 PRO 97 - HB3 LEU 396 far 3 68 5 - 3.8-16.3 HA GLU 113 - HB3 LEU 396 far 0 99 0 - 5.7-13.4 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 6.7-10.5 HA GLU 113 - HB3 LEU 96 far 0 99 0 - 6.8-13.6 HA LEU 62 - HB3 LEU 96 far 0 97 0 - 7.2-12.1 HA VAL 104 - HB3 LEU 396 far 0 100 0 - 7.6-20.0 HA LEU 62 - HB3 LEU 396 far 0 97 0 - 8.4-15.3 HD3 PRO 112 - HB3 LEU 396 far 0 93 0 - 9.7-18.7 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.4-4.0 3503/3.1=73, 1.8/4090=72, 4096=70, 1194/1198=62...(25) HB2 PRO 58 - HB2 LEU 96 poor 16 71 23 - 4.1-9.0 HB2 PRO 58 - HB2 LEU 396 far 12 71 18 - 1.9-11.4 QG GLU 99 - HB2 LEU 96 far 10 57 18 - 4.5-7.1 HG3 GLU 60 - HB2 LEU 396 far 5 93 5 - 4.2-11.5 HG2 GLN 101 - HB2 LEU 396 far 0 99 0 - 6.5-19.6 HG2 GLU 114 - HB2 LEU 396 far 0 78 0 - 7.3-21.2 HG3 GLU 60 - HB2 LEU 96 far 0 93 0 - 7.4-14.1 QG GLU 99 - HB2 LEU 396 far 0 57 0 - 8.3-18.0 Violated in 1 structures by 0.01 A. Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 1.4-4.0 4.8=100 HD3 PRO 97 - HB2 LEU 396 far 0 97 0 - 6.0-16.8 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 7.4-10.7 QD ARG 103 - HB2 LEU 396 far 0 85 0 - 9.1-21.4 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 101 + HB2 LEU 96 OK 96 98 98 100 1.8-5.0 3509=97, 3331/3.1=80, 3335/1.8=63, 434/3337=61...(30) HA GLN 101 - HB2 LEU 396 far 0 98 0 - 6.7-19.3 HD3 PRO 109 - HB2 LEU 396 far 0 60 0 - 7.7-23.5 HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 8.9-12.5 Violated in 2 structures by 0.01 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 1 out of 10 assignments used, quality = 0.23: HA3 GLY 94 + HB2 LEU 96 OK 23 100 25 93 4.1-6.9 461/3.8=39, ~1113=31, ~1181=31, 3306/1206=28...(11) HA3 GLY 94 - HB2 LEU 396 far 2 100 3 - 3.9-20.0 HA2 GLY 94 - HB2 LEU 396 far 2 65 3 - 3.8-20.3 HA2 GLY 94 - HB2 LEU 96 far 0 65 0 - 5.6-8.2 HA GLU 113 - HB2 LEU 396 far 0 93 0 - 6.0-14.1 HA VAL 104 - HB2 LEU 396 far 0 95 0 - 6.0-21.2 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 6.5-9.6 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 7.7-12.3 HA GLU 113 - HB2 LEU 96 far 0 93 0 - 8.0-13.9 HA LEU 62 - HB2 LEU 396 far 0 100 0 - 9.5-15.0 Violated in 16 structures by 1.51 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 12 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.2-2.5 3.8=100 HD3 PRO 58 - HA LEU 396 poor 17 90 28 68 1.1-6.8 4242/2.8=47, 1751/4.1=13, 2.3/3344=7, 2162/3.0=7...(11) HD3 PRO 58 - HA LEU 96 far 14 90 15 - 2.9-9.6 HA3 GLY 94 - HA LEU 96 far 0 97 0 - 5.6-7.4 HD2 PRO 97 - HA LEU 396 far 0 85 0 - 5.9-15.0 HA3 GLY 94 - HA LEU 396 far 0 97 0 - 6.2-19.2 HA VAL 104 - HA LEU 396 far 0 100 0 - 7.4-18.7 HA GLU 113 - HA LEU 396 far 0 100 0 - 7.9-11.4 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.0-11.4 HA LEU 62 - HA LEU 396 far 0 87 0 - 8.7-14.1 HA GLU 113 - HA LEU 96 far 0 100 0 - 8.9-14.4 HA VAL 104 - HA LEU 96 far 0 100 0 - 9.0-11.7 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 4 assignments used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.0-2.7 3.8=100 HD3 PRO 97 - HA LEU 396 far 0 97 0 - 5.7-14.7 QD ARG 103 - HA LEU 396 far 0 85 0 - 8.9-19.6 QD ARG 103 - HA LEU 96 far 0 85 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.63: QB TYR 52 + HA LEU 96 OK 63 87 80 91 1.3-4.7 3382/3.8=50, 2060/3.7=38, 2059/5.0=32, 1114/6.3=31...(6) QB TYR 52 - HA LEU 396 far 7 87 8 - 3.9-9.9 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 12 assignments used, quality = 0.91: HG2 PRO 97 + HA LEU 96 OK 91 100 100 91 4.2-4.8 5.7=58, 3411/3.7=48, 2.3/3345=23, ~3374=19...(6) HB VAL 119 - HA LEU 96 poor 19 93 20 - 3.6-7.6 HG2 PRO 58 - HA LEU 396 poor 16 76 30 70 1.2-7.8 ~4242=48, 2.3/3341=15, ~3336=11, ~2162=8...(9) HG2 PRO 58 - HA LEU 96 far 11 76 15 - 3.7-9.2 QG GLU 54 - HA LEU 96 far 6 83 8 - 4.2-7.4 HB VAL 119 - HA LEU 396 far 2 93 3 - 4.4-13.8 QG GLU 54 - HA LEU 396 far 2 83 3 - 4.4-12.5 HG2 PRO 97 - HA LEU 396 far 0 100 0 - 7.5-16.6 QB GLN 107 - HA LEU 396 far 0 92 0 - 8.4-17.7 QG GLU 125 - HA LEU 96 far 0 83 0 - 9.0-15.9 HB2 GLN 64 - HA LEU 96 far 0 100 0 - 9.5-14.4 QB GLN 107 - HA LEU 96 far 0 92 0 - 9.9-13.0 Violated in 2 structures by 0.00 A. Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.89 A increased from 4.60 A): 2 out of 9 assignments used, quality = 0.94: HB2 GLN 101 + HA LEU 96 OK 84 99 85 100 3.4-6.1 4062/3.7=63, 4060/3.7=52, 3535/3367=51, ~4096=43...(22) HB3 PRO 97 + HA LEU 96 OK 59 63 100 94 4.8-4.9 2.3/3344=65, 6.0=53, 7.1/931=27, ~3374=17...(7) HB3 PRO 58 - HA LEU 96 poor 19 96 50 40 2.7-6.7 1747/3.7=25, 2140/1760=11, ~3333=8, 2.3/978=1 HB3 PRO 58 - HA LEU 396 poor 15 96 23 71 1.7-10.1 ~4242=43, 3.0/3341=14, 2.3/3344=11, ~3336=10...(10) HG3 GLN 101 - HA LEU 96 far 5 97 5 - 4.0-7.1 HG3 GLN 101 - HA LEU 396 far 0 97 0 - 6.0-19.0 HB3 PRO 97 - HA LEU 396 far 0 63 0 - 6.5-18.0 QB GLU 99 - HA LEU 96 far 0 89 0 - 6.9-8.5 HB2 GLN 101 - HA LEU 396 far 0 99 0 - 8.1-17.2 Violated in 0 structures by 0.00 A. Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 1 out of 2 assignments used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 1.3-4.2 240=100, 2.2/252=73, 238/1753=66, 3485/3472=60...(18) QE TYR 52 - QD2 LEU 396 poor 20 100 20 - 2.8-6.4 Violated in 1 structures by 0.01 A. Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 4.20 A increased from 3.53 A): 3 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 1.6-4.1 1189=92, 1185/2.1=79, 1186/3.1=72, 3.8/1743=67...(20) HE22 GLN 59 + QD2 LEU 396 OK 42 89 53 89 1.8-6.1 ~849=39, ~851=29, 3360/2.1=18, 3353/2.1=13...(18) QD PHE 92 + QD2 LEU 96 OK 30 95 33 99 3.5-6.4 2.2/3349=64, 148/2.1=54, ~165=50, ~3354=44...(11) H LEU 96 - QD2 LEU 396 poor 20 100 20 - 1.4-11.8 HE22 GLN 59 - QD2 LEU 96 poor 18 89 20 - 3.4-8.7 QD PHE 92 - QD2 LEU 396 far 0 95 0 - 4.7-9.7 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 - 5.7-12.2 HE22 GLN 64 + QD2 LEU 96 far 0 73 0 - 8.2-13.7 Violated in 20 structures by 4.49 A. Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.52 A increased from 4.26 A): 1 out of 6 assignments used, quality = 0.90: QE PHE 92 + QD2 LEU 96 OK 90 100 90 100 1.7-5.3 167=94, 165/2.1=88, 163/3949=69, 2.2/183=54...(17) HD2 HIS 51 - QD2 LEU 96 far 5 98 5 - 3.1-10.6 QE PHE 92 - QD2 LEU 396 far 2 100 3 - 2.8-8.6 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.1-9.4 QD PHE 50 - QD2 LEU 396 far 0 78 0 - 7.7-10.6 HD2 HIS 51 - QD2 LEU 396 far 0 98 0 - 8.4-12.0 Violated in 2 structures by 0.04 A. Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 5.50 A increased from 4.89 A): 5 out of 12 assignments used, quality = 0.99: HE21 GLN 101 + QD2 LEU 96 OK 89 99 90 100 1.8-6.2 1202=91, 1201/2.1=90, 1198/3.1=86, 1194/3505=69...(21) H ALA 95 + QD2 LEU 96 OK 76 95 80 100 3.7-5.9 1113/2.1=89, 1112=87, 4.6/1189=67, 2.9/3311=64...(15) HE21 GLN 59 + QD2 LEU 396 OK 64 98 65 100 1.2-6.0 849/3.1=84, 851/3.1=65, 847/2060=34, 1.7/3347=24...(18) HE21 GLN 59 + QD2 LEU 96 OK 26 98 35 77 2.2-10.0 847/4179=61, 843/1751=15, 848/4178=14, 165/3352=14 H GLY 57 + QD2 LEU 396 OK 22 97 45 52 2.6-7.1 4.8/1751=21, 400/240=20, 399/3347=10, 7.6/3352=6...(7) H GLY 57 - QD2 LEU 96 poor 19 97 20 - 2.3-9.9 H ALA 95 - QD2 LEU 396 poor 18 95 28 68 2.2-12.4 1114/2060=57, 2.9/3311=17, 1112=7, 8.1/3413=3 HE21 GLN 101 - QD2 LEU 396 far 17 99 18 - 2.4-13.5 H LEU 122 - QD2 LEU 96 far 4 87 5 - 5.5-8.4 HE21 GLN 64 - QD2 LEU 396 far 2 71 3 - 5.7-11.2 H LEU 122 - QD2 LEU 396 far 0 87 0 - 6.2-13.4 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 7.6-13.1 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 = 0.92: H VAL 119 + QD2 LEU 96 OK 92 99 93 100 2.2-6.5 3969/3949=98, 1315=98, 3.9/1753=88, 1314/2.1=78...(9) H VAL 119 - QD2 LEU 396 far 5 99 5 - 2.0-11.7 H GLN 91 - QD2 LEU 96 far 0 99 0 - 8.4-11.4 H GLN 91 - QD2 LEU 396 far 0 99 0 - 8.4-15.2 Violated in 8 structures by 0.10 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 4 out of 7 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 97 99 98 100 2.1-5.5 1141=91, 1140/2.1=87, 3489/3472=76, 2.9/1752=74...(22) H GLN 59 + QD2 LEU 96 OK 51 100 65 79 3.5-8.6 841/1753=41, 3.9/4178=37, 133/3349=22, 834/1751=17...(6) H GLN 59 + QD2 LEU 396 OK 44 100 60 73 2.7-6.0 834/1751=20, 841/1753=19, 133/167=12, 167/3347=11...(13) H ALA 116 + QD2 LEU 96 OK 32 92 48 73 2.4-7.4 964/167=51, 965/153=30, 3358/2.1=21 H ALA 116 - QD2 LEU 396 far 2 92 3 - 3.7-10.9 H GLN 101 - QD2 LEU 396 far 0 99 0 - 5.9-13.8 H LEU 89 - QD2 LEU 96 far 0 89 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 4.63 A increased from 3.70 A): 3 out of 10 assignments used, quality = 1.00: H LEU 96 + QD1 LEU 96 OK 96 96 100 100 1.1-4.3 1188=90, 1185/2.1=82, 1186/3.1=79, 1189/2.1=78...(16) QD PHE 92 + QD1 LEU 96 OK 87 100 88 100 2.6-4.9 2.2/165=89, 148=86, 3289/3318=63, 153/2.1=55...(18) HE22 GLN 59 + QD1 LEU 396 OK 48 98 53 93 2.6-7.2 ~849=47, ~851=36, 3360/2.1=23, 3347/2.1=20...(16) H LEU 96 - QD1 LEU 396 far 14 96 15 - 1.9-13.8 HE22 GLN 59 - QD1 LEU 96 far 12 98 13 - 3.1-10.7 QD PHE 92 - QD1 LEU 396 far 2 100 3 - 4.9-11.0 H PHE 50 - QD1 LEU 96 far 0 63 0 - 5.2-9.9 HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 5.5-8.8 HE22 GLN 107 - QD1 LEU 396 far 0 76 0 - 6.8-19.8 H PHE 50 - QD1 LEU 396 far 0 63 0 - 9.9-16.4 Violated in 0 structures by 0.00 A. Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 1 out of 6 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 1.5-4.1 165=96, 3349/2.1=68, 2.2/182=65, 2.2/148=61...(21) HD2 HIS 51 - QD1 LEU 96 far 7 100 8 - 4.1-11.4 QE PHE 92 - QD1 LEU 396 far 2 97 3 - 3.4-10.1 QD PHE 50 - QD1 LEU 96 far 2 93 3 - 4.5-8.4 QD PHE 50 - QD1 LEU 396 far 0 93 0 - 8.0-11.9 HD2 HIS 51 - QD1 LEU 396 far 0 100 0 - 9.8-14.1 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 3 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 1.5-4.5 1201=94, 1198/3.1=71, 1194/3503=70, 1.7/1209=61...(23) H ALA 95 + QD1 LEU 96 OK 67 100 68 100 2.3-6.1 1113=80, 1112/2.1=55, 431/1181=51, 1111/5.7=50...(19) HE21 GLN 59 + QD1 LEU 396 OK 53 100 55 96 1.7-6.7 849/3.1=71, 851/3.1=52, ~3360=17, 1.7/3353=17...(14) HE21 GLN 59 - QD1 LEU 96 far 17 100 18 - 2.8-11.7 HE21 GLN 101 - QD1 LEU 396 far 17 100 18 - 3.1-15.6 H ALA 95 - QD1 LEU 396 far 10 100 10 - 3.9-14.3 H GLY 57 - QD1 LEU 396 far 7 100 8 - 4.1-9.4 H GLY 57 - QD1 LEU 96 far 7 100 8 - 4.2-10.5 H LEU 122 - QD1 LEU 96 far 0 68 0 - 6.0-8.9 H LEU 122 - QD1 LEU 396 far 0 68 0 - 6.5-15.6 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 5.23 A increased from 4.92 A): 1 out of 7 assignments used, quality = 0.80: H VAL 104 + QD1 LEU 96 OK 80 87 93 100 3.6-5.7 3.2/3591=96, 725=80, 4.0/3589=69, 3.0/3590=64...(9) H ALA 115 - QD1 LEU 96 poor 20 100 25 79 4.6-8.3 2.9/1679=63, 3293/3318=34, 630/3358=16 H ALA 115 - QD1 LEU 396 far 2 100 3 - 4.0-14.6 H GLY 121 - QD1 LEU 96 far 2 87 3 - 5.4-8.3 H GLY 121 - QD1 LEU 396 far 2 87 3 - 5.4-14.3 H VAL 104 - QD1 LEU 396 far 0 87 0 - 8.5-17.7 H GLY 128 - QD1 LEU 96 far 0 99 0 - 9.4-18.6 Violated in 3 structures by 0.04 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 = 0.85: H LEU 93 + QD1 LEU 96 OK 85 97 88 100 3.7-6.1 2.9/3261=93, 768=83, 767/3318=78, 440/148=67...(16) H LEU 62 - QD1 LEU 96 far 5 100 5 - 5.1-8.3 H LEU 93 - QD1 LEU 396 far 0 97 0 - 6.8-15.3 H LEU 62 - QD1 LEU 396 far 0 100 0 - 6.8-9.4 H GLN 64 - QD1 LEU 96 far 0 100 0 - 7.7-12.6 H GLN 64 - QD1 LEU 396 far 0 100 0 - 8.3-12.4 Violated in 5 structures by 0.07 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 2 out of 7 assignments used, quality = 0.98: H GLN 101 + QD1 LEU 96 OK 97 99 98 100 2.6-4.9 1140=99, 2.9/3331=84, 1141/2.1=67, 1136/3463=67...(23) H ALA 116 + QD1 LEU 96 OK 37 92 48 84 3.2-6.8 964/165=48, 3.6/1679=48, 965/148=28, 630/3356=10 H GLN 59 - QD1 LEU 396 poor 16 100 28 59 4.0-8.1 841/1754=14, 3352/2.1=12, 165/3355=12, 133/165=11...(10) H GLN 59 - QD1 LEU 96 far 15 100 15 - 3.0-8.3 H ALA 116 - QD1 LEU 396 far 5 92 5 - 2.1-12.6 H GLN 101 - QD1 LEU 396 far 0 99 0 - 6.7-15.9 H LEU 89 - QD1 LEU 96 far 0 89 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 1 out of 4 assignments used, quality = 0.76: H GLN 105 + QD1 LEU 96 OK 76 98 78 100 4.1-6.1 1220=97, 3.5/3591=96, 4.4/3589=69, 637/725=67...(8) H GLU 60 - QD1 LEU 396 poor 10 97 43 25 3.8-7.0 6.6/3355=10, 6.6/3353=9, 4.7/3358=7 H GLU 60 - QD1 LEU 96 far 2 97 3 - 5.7-9.3 H GLN 105 - QD1 LEU 396 far 0 98 0 - 9.1-19.2 Violated in 12 structures by 0.20 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.55 A increased from 3.83 A): 2 out of 9 assignments used, quality = 0.97: H LEU 96 + HG LEU 96 OK 96 96 100 100 1.3-4.5 1185=86, 1186/3.0=79, 1189/2.1=76, 1188/2.1=67...(8) HE22 GLN 59 + HG LEU 396 OK 40 98 45 91 2.1-6.6 ~849=47, ~851=36, 3347/2.1=19, 1.7/3361=15...(13) QD PHE 92 - HG LEU 96 poor 20 100 20 - 3.4-7.4 H LEU 96 - HG LEU 396 far 10 96 10 - 3.5-16.0 HE22 GLN 59 - HG LEU 96 far 7 98 8 - 3.2-11.7 QD PHE 92 - HG LEU 396 far 0 100 0 - 6.3-13.4 HE22 GLN 107 - HG LEU 96 far 0 76 0 - 6.9-12.1 H PHE 50 - HG LEU 96 far 0 63 0 - 7.7-12.2 HE22 GLN 107 - HG LEU 396 far 0 76 0 - 7.8-23.4 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.50 A increased from 4.98 A): 3 out of 12 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 96 OK 97 99 98 100 1.4-5.8 1201/2.1=89, 1198/3.0=87, 1202/2.1=78, ~1209=62...(8) H ALA 95 + HG LEU 96 OK 66 95 70 100 3.1-7.4 1113/2.1=89, 4.6/1185=71, 1112/2.1=68, 1111/6.8=47...(8) HE21 GLN 59 + HG LEU 396 OK 63 98 65 99 1.8-6.6 849/2.9=86, 851/2.9=66, 1.7/3360=29, 3355/2.1=21...(11) HE21 GLN 59 - HG LEU 96 poor 20 98 20 - 3.0-12.4 H GLY 57 - HG LEU 396 far 14 97 15 - 3.7-9.4 H GLY 57 - HG LEU 96 far 12 97 13 - 5.1-12.3 HE21 GLN 101 - HG LEU 396 far 7 99 8 - 5.2-18.3 H ALA 95 - HG LEU 396 far 7 95 8 - 3.5-16.9 H LEU 122 - HG LEU 396 far 0 87 0 - 6.2-17.9 HE21 GLN 64 - HG LEU 396 far 0 71 0 - 7.1-14.6 H LEU 122 - HG LEU 96 far 0 87 0 - 7.2-10.7 HE21 GLN 64 - HG LEU 96 far 0 71 0 - 8.4-16.0 Violated in 0 structures by 0.00 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 2 out of 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.9 3.8=100 HE22 GLN 59 + HB3 LEU 396 OK 23 89 28 95 1.7-6.9 ~849=56, 1.7/851=47, 866/4242=36, 3360/2.9=17...(13) H LEU 96 - HB3 LEU 396 far 15 100 15 - 2.7-16.3 QD PHE 92 - HB3 LEU 96 far 14 95 15 - 2.9-7.7 QD PHE 92 - HB3 LEU 396 far 2 95 3 - 3.5-13.3 HE22 GLN 59 - HB3 LEU 96 far 0 89 0 - 5.2-11.7 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 2.2-3.5 3.8=100 HE22 GLN 59 + HB2 LEU 396 OK 21 89 25 93 1.7-7.8 1.7/849=71, ~851=38, 3360/2.9=16, 3347/3.1=15...(12) QD PHE 92 - HB2 LEU 96 far 9 95 10 - 4.2-7.3 H LEU 96 - HB2 LEU 396 far 2 100 3 - 4.2-17.1 QD PHE 92 - HB2 LEU 396 far 0 95 0 - 4.6-13.5 HE22 GLN 59 - HB2 LEU 96 far 0 89 0 - 6.0-13.2 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 3 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 1.6-4.6 1198=93, 1194/3337=73, 1201/3.1=71, 3.5/4090=63...(16) HE21 GLN 59 + HB2 LEU 396 OK 50 100 50 100 1.8-7.8 849=98, 851/1.8=71, 3355/3.1=17, ~3360=17...(14) H ALA 95 + HB2 LEU 96 OK 37 100 38 100 3.4-6.3 1113/3.1=75, 3.4/3340=70, 445/3.8=62, 1111/5.7=58...(11) H GLY 57 - HB2 LEU 396 far 15 100 15 - 4.0-11.6 H GLY 57 - HB2 LEU 96 far 5 100 5 - 4.8-11.5 H ALA 95 - HB2 LEU 396 far 2 100 3 - 4.5-17.5 HE21 GLN 59 - HB2 LEU 96 far 0 100 0 - 5.5-14.3 HE21 GLN 101 - HB2 LEU 396 far 0 100 0 - 5.6-19.3 H LEU 122 - HB2 LEU 396 far 0 68 0 - 8.1-17.8 H LEU 122 - HB2 LEU 96 far 0 68 0 - 8.3-11.8 Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 7 assignments used, quality = 0.96: H GLN 101 + HB2 LEU 96 OK 96 98 98 100 2.7-5.2 2.9/3509=83, 1140/3.1=77, 1141/3.1=70, 3367/3.0=64...(16) H GLN 59 - HB2 LEU 396 poor 15 90 23 76 2.7-9.7 165/849=64, 3352/3.1=11, 167/3363=8, 3358/3.1=7...(7) H ALA 116 - HB2 LEU 396 far 5 100 5 - 4.2-14.9 H GLN 59 - HB2 LEU 96 far 0 90 0 - 5.8-10.5 H ALA 116 - HB2 LEU 96 far 0 100 0 - 5.8-10.5 H GLN 101 - HB2 LEU 396 far 0 98 0 - 8.6-19.4 H GLY 127 - HB2 LEU 96 far 0 90 0 - 10.0-20.3 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 3.0=100 HE22 GLN 59 - HA LEU 396 poor 19 89 25 84 1.9-6.4 ~849=45, ~851=34, 3360/4.3=13, 3347/4.1=13...(10) H LEU 96 - HA LEU 396 far 2 100 3 - 4.3-15.1 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.1-7.8 QD PHE 92 - HA LEU 396 far 0 95 0 - 5.1-12.2 HE22 GLN 59 - HA LEU 96 far 0 89 0 - 5.8-12.6 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 = 0.69: H GLN 101 + HA LEU 96 OK 69 89 78 100 4.5-6.3 1140/3.7=66, 1141/3.7=61, 3365/3.0=61, ~3509=51...(12) H GLN 59 - HA LEU 396 poor 18 73 25 - 1.5-8.0 H GLN 59 - HA LEU 96 far 2 73 3 - 5.5-10.2 H ALA 116 - HA LEU 396 far 0 99 0 - 5.9-12.1 H ALA 116 - HA LEU 96 far 0 99 0 - 6.8-11.2 H GLN 101 - HA LEU 396 far 0 89 0 - 8.1-17.1 Violated in 14 structures by 0.29 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 8 assignments used, quality = 0.00: H ALA 61 + HA LEU 96 far 7 98 8 - 5.4-9.2 H ALA 117 + HA LEU 396 far 4 83 5 - 5.7-11.7 H GLY 94 + HA LEU 96 far 2 100 3 - 5.8-7.9 H ALA 61 + HA LEU 396 far 2 98 3 - 5.3-10.1 H GLY 94 + HA LEU 396 far 0 100 0 - 7.0-18.0 H ARG 123 + HA LEU 396 far 0 73 0 - 7.9-14.7 H ALA 117 + HA LEU 96 far 0 83 0 - 8.3-12.5 H ARG 123 + HA LEU 96 far 0 73 0 - 8.9-12.9 Violated in 12 structures by 0.45 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 6 assignments used, quality = 0.00: H LEU 62 + HA LEU 396 far 0 97 0 - 6.3-11.6 H LEU 93 + HA LEU 96 far 0 71 0 - 6.4-9.4 H LEU 62 + HA LEU 96 far 0 97 0 - 6.7-9.4 H ALA 102 + HA LEU 96 far 0 65 0 - 6.9-8.3 H LEU 93 + HA LEU 396 far 0 71 0 - 8.1-17.6 H ALA 102 + HA LEU 396 far 0 65 0 - 9.7-19.7 Violated in 20 structures by 0.97 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 - 6.8-21.5 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 97 - HB3 PRO 397 far 0 100 0 - 7.4-20.7 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 7 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 - 4.8-17.8 QD ARG 103 - HB3 PRO 397 far 0 95 0 - 5.0-20.3 QD ARG 124 - HB3 PRO 397 far 0 97 0 - 6.9-20.9 QD ARG 103 - HB3 PRO 97 far 0 95 0 - 9.0-11.9 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 9.0-16.1 HB2 PHE 50 - HB3 PRO 97 far 0 63 0 - 9.3-13.2 Violated in 0 structures by 0.00 A. Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 3 out of 10 assignments used, quality = 0.97: HB3 LEU 96 + HD3 PRO 97 OK 75 90 85 98 1.8-3.8 3.1/3327=47, 4.8=43, 3.1/3325=36, 3412/1.8=23...(18) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 1.3-2.5 2728=73, 3405/2.3=47, 3412/1.8=46, 2.1/3478=38...(23) QG2 ILE 100 + HD3 PRO 97 OK 50 100 50 100 2.5-4.4 3.0/2728=59, 1614=46, 3385/2.3=35, 2.1/3459=34...(25) QD1 ILE 100 - HD3 PRO 397 far 2 73 3 - 3.3-11.0 QD1 LEU 118 - HD3 PRO 397 far 2 63 3 - 3.8-14.8 QD2 LEU 118 - HD3 PRO 397 far 0 97 0 - 5.3-15.5 HB3 LEU 96 - HD3 PRO 397 far 0 90 0 - 5.5-16.2 QG2 ILE 100 - HD3 PRO 397 far 0 100 0 - 6.0-12.4 QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.6-10.7 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 8.2-11.4 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 5.16 A increased from 4.35 A): 1 out of 6 assignments used, quality = 0.85: HG12 ILE 100 + HD2 PRO 97 OK 85 100 85 100 1.7-5.9 3481=98, 3386/2.3=89, ~2728=83, 2.1/2731=82...(22) HG12 ILE 100 - HD2 PRO 397 far 2 100 3 - 3.8-15.3 HB3 LEU 122 - HD2 PRO 397 far 0 98 0 - 7.0-18.0 QB ALA 63 - HD2 PRO 397 far 0 60 0 - 9.3-12.0 HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 9.8-13.2 QB ALA 63 - HD2 PRO 97 far 0 60 0 - 9.9-13.7 Violated in 6 structures by 0.16 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 2 assignments used, quality = 0.98: QD1 LEU 96 + HD3 PRO 97 OK 98 100 98 100 3.3-4.6 4.8=100 QD1 LEU 96 - HD3 PRO 397 far 3 100 3 - 4.4-13.3 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 7 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 1.7-4.1 2.1/2728=91, 3386/2.3=72, 1.8/3478=63, 3481/1.8=56...(23) HB2 LEU 96 + HD3 PRO 97 OK 64 65 98 100 1.4-4.0 4.8=75, 3.1/3327=67, 3.1/3325=53, 1186/4.8=50...(15) HG12 ILE 100 - HD3 PRO 397 far 0 99 0 - 5.2-15.3 HB2 LEU 96 - HD3 PRO 397 far 0 65 0 - 6.0-16.8 HB3 LEU 122 - HD3 PRO 397 far 0 100 0 - 7.2-18.8 HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 8.3-11.4 QB ALA 63 - HD3 PRO 397 far 0 78 0 - 9.4-12.4 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 5.28 A increased from 4.23 A): 1 out of 9 assignments used, quality = 0.97: HB ILE 100 + HD3 PRO 97 OK 97 100 98 100 4.0-5.5 3459=100, 631/2728=94, 2.1/1614=89, 2.9/3478=76...(22) HG2 ARG 123 - HD3 PRO 97 far 7 100 8 - 5.2-9.9 HB ILE 100 - HD3 PRO 397 far 2 100 3 - 5.3-15.2 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 6.4-10.1 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 7.3-9.8 HB3 GLU 53 - HD3 PRO 397 far 0 68 0 - 7.9-15.3 HG2 ARG 123 - HD3 PRO 397 far 0 100 0 - 8.3-13.0 HB3 ARG 124 - HD3 PRO 97 far 0 87 0 - 9.6-14.8 HG2 GLN 91 - HD3 PRO 397 far 0 81 0 - 9.7-19.7 Violated in 3 structures by 0.03 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 13 assignments used, quality = 0.95: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 + HD3 PRO 97 OK 36 63 73 79 3.0-5.2 4062/3325=20, 6.5/1614=18, 4060/3327=18, 6.4/3459=17...(11) HB3 PRO 58 - HD3 PRO 97 far 7 97 8 - 3.1-7.8 HB3 PRO 58 - HD3 PRO 397 far 2 97 3 - 3.0-10.6 QB GLN 59 - HD3 PRO 397 far 2 71 3 - 4.0-8.9 HG3 PRO 98 - HD3 PRO 397 far 0 89 0 - 5.7-22.5 HG3 PRO 97 - HD3 PRO 397 far 0 92 0 - 5.9-15.9 HB2 GLN 101 - HD3 PRO 397 far 0 63 0 - 6.8-17.9 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 7.8-16.0 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 7.9-8.1 QB GLN 59 - HD3 PRO 97 far 0 71 0 - 8.1-12.2 QG PRO 126 - HD3 PRO 97 far 0 89 0 - 8.7-17.1 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 8.9-11.2 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 10 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 - HD3 PRO 97 far 14 96 15 - 3.0-6.9 HG2 PRO 58 - HD3 PRO 397 far 14 81 18 - 1.4-8.9 QG GLU 54 - HD3 PRO 97 far 13 87 15 - 3.1-6.1 HB VAL 119 - HD3 PRO 397 far 2 96 3 - 3.5-14.0 QG GLU 54 - HD3 PRO 397 far 2 87 3 - 3.9-12.3 HG2 PRO 58 - HD3 PRO 97 far 2 81 3 - 4.1-9.3 QG GLU 125 - HD3 PRO 97 far 0 78 0 - 6.7-14.6 HG2 PRO 97 - HD3 PRO 397 far 0 100 0 - 7.3-16.0 QB GLN 107 - HD3 PRO 397 far 0 89 0 - 8.3-18.2 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 3.9-4.0 3.0=100 HB2 PRO 97 - HD3 PRO 397 far 0 99 0 - 6.3-18.1 HB3 PHE 50 - HD3 PRO 97 far 0 71 0 - 8.2-13.5 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.50 A increased from 5.00 A): 1 out of 2 assignments used, quality = 0.55: QB TYR 52 + HD3 PRO 97 OK 55 89 63 100 3.7-6.3 2.1/241=95, 3.9/228=74, ~3426=71, 3343/3.8=71...(13) QB TYR 52 - HD3 PRO 397 far 2 89 3 - 5.2-10.6 Violated in 6 structures by 0.10 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 2.0-2.7 3.8=100 HA LEU 96 - HD3 PRO 397 far 0 99 0 - 5.7-14.7 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 = 0.97: HA PRO 97 + HD2 PRO 97 OK 97 100 98 100 3.6-3.6 3.6=100 HA PRO 97 - HD2 PRO 397 far 0 100 0 - 4.8-18.5 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.77 A increased from 3.55 A): 2 out of 10 assignments used, quality = 1.00: QG2 ILE 100 + HG2 PRO 97 OK 100 100 100 100 1.5-3.7 1614/2.3=47, 3.2/3386=47, 3.0/2726=43, ~2728=31...(26) QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 1.6-3.6 2.1/3386=58, 3405/1.8=56, 2728/2.3=55, 2726=52...(23) HB3 LEU 96 - HG2 PRO 97 far 14 90 15 - 3.9-5.9 QD1 ILE 100 - HG2 PRO 397 far 2 73 3 - 3.4-12.3 QD1 LEU 118 - HG2 PRO 397 far 0 63 0 - 4.4-16.0 QG2 ILE 100 - HG2 PRO 397 far 0 100 0 - 5.1-13.6 QD2 LEU 118 - HG2 PRO 397 far 0 97 0 - 5.5-17.1 HB3 LEU 96 - HG2 PRO 397 far 0 90 0 - 6.5-18.1 QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.6-11.6 QD2 LEU 118 - HG2 PRO 97 far 0 97 0 - 9.5-12.3 Violated in 0 structures by 0.00 A. Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.26 A increased from 4.00 A): 1 out of 6 assignments used, quality = 0.97: HG12 ILE 100 + HG2 PRO 97 OK 97 99 98 100 1.4-4.2 2.1/2726=61, ~2728=54, 3481/2.3=51, ~3395=43...(24) HB2 LEU 96 - HG2 PRO 97 poor 20 65 30 - 3.4-5.8 HB3 LEU 122 - HG2 PRO 397 far 0 100 0 - 5.2-20.2 HG12 ILE 100 - HG2 PRO 397 far 0 99 0 - 5.2-17.0 HB2 LEU 96 - HG2 PRO 397 far 0 65 0 - 6.7-18.8 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 8.1-11.6 Violated in 5 structures by 0.05 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 10 assignments used, quality = 0.98: HG3 PRO 97 + HG2 PRO 97 OK 98 98 100 100 1.8-1.8 1.8=100 HB3 PRO 58 - HG2 PRO 397 far 0 90 0 - 4.8-12.5 HG3 PRO 98 - HG2 PRO 397 far 0 97 0 - 4.9-23.8 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 5.1-10.0 QB GLN 59 - HG2 PRO 397 far 0 85 0 - 6.1-10.9 HG3 PRO 98 - HG2 PRO 97 far 0 97 0 - 6.4-6.9 HG3 PRO 97 - HG2 PRO 397 far 0 98 0 - 6.7-17.1 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 6.9-15.8 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.1-10.5 QB GLN 59 - HG2 PRO 97 far 0 85 0 - 9.5-14.0 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 97 - HG2 PRO 397 far 0 100 0 - 6.7-19.5 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 2.3-2.3 2.3=100 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 6.6-9.6 QD ARG 103 - HG2 PRO 397 far 0 95 0 - 6.7-19.9 HD3 PRO 97 - HG2 PRO 397 far 0 100 0 - 7.3-16.0 QD ARG 124 - HG2 PRO 397 far 0 97 0 - 7.5-20.1 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 7.7-13.7 Violated in 0 structures by 0.00 A. Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 1 out of 12 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 QG GLU 54 - HB2 PRO 397 far 4 87 5 - 3.0-15.2 QG GLU 54 - HB2 PRO 97 far 4 87 5 - 3.3-8.1 HG2 PRO 58 - HB2 PRO 397 far 0 81 0 - 4.2-12.5 HB VAL 119 - HB2 PRO 397 far 0 96 0 - 5.6-17.2 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 6.0-15.0 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 6.5-10.4 HG2 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.7-19.5 QG GLU 125 - HB2 PRO 397 far 0 78 0 - 7.7-20.5 HG2 PRO 58 - HB2 PRO 97 far 0 81 0 - 7.8-13.0 QB GLN 107 - HB2 PRO 397 far 0 89 0 - 7.9-20.8 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 7.9-19.3 Violated in 0 structures by 0.00 A. Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 1 out of 12 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 7 98 8 - 2.6-4.0 QB GLU 54 - HB2 PRO 397 far 2 85 3 - 3.0-15.5 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 4.2-8.2 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 4.6-5.6 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 4.7-7.9 HG3 GLN 101 - HB2 PRO 397 far 0 90 0 - 6.8-24.0 HB3 PRO 97 - HB2 PRO 397 far 0 100 0 - 7.4-20.7 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 7.5-16.7 QB GLU 99 - HB2 PRO 397 far 0 98 0 - 7.5-19.6 HB2 GLN 101 - HB2 PRO 397 far 0 83 0 - 7.7-21.8 HB2 GLU 125 - HB2 PRO 397 far 0 78 0 - 7.7-22.6 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 2.7-2.7 2.3=100 HG3 PRO 98 - HB2 PRO 97 far 0 97 0 - 4.3-4.9 HB3 PRO 58 - HB2 PRO 397 far 0 90 0 - 5.6-14.4 HG3 PRO 97 - HB2 PRO 397 far 0 98 0 - 6.3-18.6 HG3 PRO 98 - HB2 PRO 397 far 0 97 0 - 6.7-25.6 HB3 PRO 58 - HB2 PRO 97 far 0 90 0 - 7.0-11.7 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 7.1-16.5 QB GLN 59 - HB2 PRO 397 far 0 85 0 - 7.5-12.5 QB GLN 105 - HB2 PRO 97 far 0 100 0 - 9.4-11.3 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 0 out of 8 assignments used, quality = 0.00: HB ILE 100 + HB2 PRO 397 far 2 87 3 - 2.4-18.7 HB ILE 100 + HB2 PRO 97 far 0 87 0 - 5.7-6.9 HG2 ARG 123 + HB2 PRO 397 far 0 71 0 - 6.1-15.4 HG2 ARG 123 + HB2 PRO 97 far 0 71 0 - 6.4-11.2 HB3 ARG 124 + HB2 PRO 397 far 0 100 0 - 7.2-22.2 HB3 GLU 53 + HB2 PRO 97 far 0 99 0 - 7.3-11.9 HB3 ARG 124 + HB2 PRO 97 far 0 100 0 - 8.2-15.4 HB3 GLU 53 + HB2 PRO 397 far 0 99 0 - 8.3-19.2 Violated in 19 structures by 1.68 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.7-8.8 QB ALA 95 + HB2 PRO 397 far 0 93 0 - 8.0-15.4 Violated in 20 structures by 3.58 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 2 assignments used, quality = 0.92: HG13 ILE 100 + HB2 PRO 97 OK 92 100 93 100 2.9-5.5 3478/3.0=62, ~3386=60, 2.1/2727=57, 233/3416=56...(23) HG13 ILE 100 - HB2 PRO 397 far 0 100 0 - 5.1-19.0 Violated in 4 structures by 0.08 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 2 out of 10 assignments used, quality = 0.49: QD1 ILE 100 + HB2 PRO 97 OK 32 100 33 100 3.1-5.5 2728/3.0=75, 2726/2.3=59, 2.1/3395=59, 2731/3.0=58...(22) QG2 ILE 100 + HB2 PRO 97 OK 24 89 28 100 3.2-5.4 3.2/3395=49, 1614/3.0=47, 4.0/3416=40, 3.0/2727=38...(26) QD1 ILE 100 - HB2 PRO 397 far 12 100 13 - 3.2-14.0 QG2 ILE 100 - HB2 PRO 397 far 4 89 5 - 3.9-15.1 QQG VAL 104 - HB2 PRO 397 far 2 97 3 - 3.7-15.9 QD1 LEU 122 - HB2 PRO 397 far 2 93 3 - 1.6-17.4 QD2 LEU 122 - HB2 PRO 397 far 2 92 3 - 2.5-16.2 QD2 LEU 122 - HB2 PRO 97 far 0 92 0 - 6.7-12.2 QQG VAL 104 - HB2 PRO 97 far 0 97 0 - 6.7-8.0 QD1 LEU 122 - HB2 PRO 97 far 0 93 0 - 7.2-10.8 Violated in 10 structures by 0.10 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-4.0 3.0=100 QD ARG 103 - HB2 PRO 397 far 2 95 3 - 4.6-21.1 HD3 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.3-18.1 QD ARG 124 - HB2 PRO 397 far 0 97 0 - 6.3-21.6 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 7.6-10.7 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 7.6-15.2 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.80 A increased from 3.58 A): 2 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 HD3 PRO 98 + HB2 PRO 97 OK 85 90 95 99 3.1-3.7 3.8=99, 3399/1.8=35, 465/6.5=15, 8.5/3416=9 HA GLU 54 - HB2 PRO 397 far 2 96 3 - 4.0-15.4 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 4.6-10.2 HA VAL 104 - HB2 PRO 397 far 0 78 0 - 5.7-22.0 HD3 PRO 58 - HB2 PRO 397 far 0 100 0 - 5.8-11.2 HD3 PRO 98 - HB2 PRO 397 far 0 90 0 - 6.0-23.8 HD3 PRO 58 - HB2 PRO 97 far 0 100 0 - 6.6-14.1 HD2 PRO 97 - HB2 PRO 397 far 0 100 0 - 6.8-18.4 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 7.0-21.0 HD2 PRO 126 - HB2 PRO 97 far 0 100 0 - 8.8-16.7 QA GLY 128 - HB2 PRO 397 far 0 85 0 - 9.5-26.2 HD2 PRO 126 - HB2 PRO 397 far 0 100 0 - 10.0-24.2 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 13 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.0-3.0 3.0=100 HD3 PRO 98 + HB3 PRO 97 OK 81 90 95 95 3.5-3.9 3.8=90, 3398/1.8=32, 465/6.5=14, ~3403=5 HA GLU 54 - HB3 PRO 397 far 7 96 8 - 2.4-15.1 HA GLU 54 - HB3 PRO 97 far 2 96 3 - 3.5-9.3 HD2 PRO 97 - HB3 PRO 397 far 0 100 0 - 5.3-17.9 HD3 PRO 58 - HB3 PRO 397 far 0 100 0 - 5.3-10.6 HD3 PRO 58 - HB3 PRO 97 far 0 100 0 - 5.8-13.7 HA VAL 104 - HB3 PRO 397 far 0 78 0 - 6.4-20.8 HD3 PRO 98 - HB3 PRO 397 far 0 90 0 - 6.5-23.4 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 8.2-22.5 QA GLY 128 - HB3 PRO 397 far 0 85 0 - 9.3-25.8 HD2 PRO 126 - HB3 PRO 397 far 0 100 0 - 9.9-23.8 HD2 PRO 126 - HB3 PRO 97 far 0 100 0 - 9.9-18.2 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 - 6.8-21.3 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 2.7-2.7 2.3=100 HB2 PRO 97 - HG3 PRO 98 far 0 99 0 - 4.3-4.9 HB2 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.3-18.6 HB2 PRO 97 - HG3 PRO 398 far 0 99 0 - 6.7-25.6 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 14 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 103 - HG3 PRO 398 far 2 97 3 - 2.2-24.7 HD3 PRO 97 - HG3 PRO 398 far 0 98 0 - 5.7-22.5 HD3 PRO 97 - HG3 PRO 397 far 0 100 0 - 5.9-15.9 QD ARG 124 - HG3 PRO 398 far 0 85 0 - 6.2-25.6 QD ARG 103 - HG3 PRO 397 far 0 99 0 - 6.8-18.9 QD ARG 124 - HG3 PRO 397 far 0 89 0 - 7.3-19.3 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 7.7-12.7 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 7.8-11.2 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 7.9-8.1 QD ARG 103 - HG3 PRO 98 far 0 97 0 - 8.1-12.6 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 8.3-18.2 QD ARG 124 - HG3 PRO 97 far 0 89 0 - 8.5-14.3 HB2 PHE 50 - HG3 PRO 97 far 0 81 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 4.0-4.0 3.8=100 HA PRO 97 + HG3 PRO 98 OK 20 98 23 91 4.4-4.7 4.6=79, 1190/5.0=30, ~3398=22, ~3399=22 HA PRO 97 - HG3 PRO 397 far 2 100 3 - 4.5-19.4 HA PRO 97 - HG3 PRO 398 far 0 98 0 - 8.6-25.8 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 2.3-2.3 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA GLU 54 - HG3 PRO 97 far 14 96 15 - 2.5-7.7 HA GLU 54 - HG3 PRO 397 far 5 96 5 - 2.9-13.0 HA VAL 104 - HG3 PRO 398 far 0 75 0 - 3.7-25.9 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 3.8-8.4 HD3 PRO 98 - HG3 PRO 397 far 0 90 0 - 4.3-21.4 HD3 PRO 58 - HG3 PRO 397 far 0 100 0 - 4.3-9.0 HD3 PRO 58 - HG3 PRO 97 far 0 100 0 - 4.4-12.2 HA2 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.6-6.4 HA GLU 113 - HG2 PRO 409 far 0 79 0 - 4.8-19.1 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 5.3-22.9 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.5-5.9 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.0-8.6 HA GLU 54 - HG3 PRO 398 far 0 93 0 - 6.2-19.6 HD2 PRO 97 - HG3 PRO 397 far 0 100 0 - 6.7-16.1 HD2 PRO 97 - HG3 PRO 398 far 0 99 0 - 6.7-22.5 HD3 PRO 58 - HG3 PRO 398 far 0 98 0 - 6.7-15.3 HD3 PRO 112 - HG2 PRO 409 far 0 93 0 - 7.7-21.8 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.9 HA VAL 104 - HG3 PRO 397 far 0 78 0 - 7.8-19.6 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.9-9.7 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 8.2-21.5 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 8.4-16.8 HA GLU 54 - HG3 PRO 98 far 0 93 0 - 8.7-14.5 HD3 PRO 58 - HG2 PRO 409 far 0 99 0 - 8.9-16.0 HA2 GLY 110 - HG2 PRO 409 far 0 99 0 - 9.0-28.0 QA GLY 128 - HG3 PRO 398 far 0 81 0 - 9.0-30.3 HD2 PRO 126 - HG3 PRO 398 far 0 98 0 - 9.6-28.1 HD3 PRO 98 - HG3 PRO 398 far 0 87 0 - 9.8-28.1 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 27 assignments used, quality = 0.63: QD1 ILE 100 + HG3 PRO 97 OK 49 73 68 99 2.1-4.1 2728/2.3=42, 3412/2.3=33, 2726/1.8=32, ~3386=28...(20) QG2 ILE 100 + HG3 PRO 97 OK 27 100 28 98 2.8-4.6 1614/2.3=32, 3385/1.8=31, 4.0/3418=26, ~2728=21...(25) QD1 LEU 118 - HG2 PRO 109 poor 14 61 23 - 1.9-5.1 QG2 ILE 100 - HG3 PRO 398 far 12 98 13 - 1.5-18.8 QD2 LEU 118 - HG2 PRO 109 far 7 95 8 - 2.1-6.2 QD1 ILE 100 - HG3 PRO 397 far 4 73 5 - 2.3-11.9 QD1 ILE 100 - HG3 PRO 398 far 3 70 5 - 2.4-17.6 QG2 ILE 100 - HG3 PRO 397 far 0 100 0 - 4.0-13.0 HB3 LEU 96 - HG3 PRO 97 far 0 90 0 - 4.5-6.4 HB3 LEU 96 - HG3 PRO 397 far 0 90 0 - 5.2-17.7 QD1 LEU 118 - HG3 PRO 398 far 0 60 0 - 5.4-20.0 QD1 LEU 118 - HG3 PRO 397 far 0 63 0 - 5.6-15.1 QD2 LEU 118 - HG3 PRO 398 far 0 94 0 - 5.7-20.5 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 6.4-8.9 QD2 LEU 118 - HG2 PRO 409 far 0 95 0 - 6.7-20.9 QD2 LEU 118 - HG3 PRO 397 far 0 97 0 - 6.8-16.2 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 6.9-10.4 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 6.9-8.6 HB3 LEU 96 - HG3 PRO 398 far 0 87 0 - 6.9-24.1 HB3 LEU 96 - HG2 PRO 409 far 0 89 0 - 7.5-20.7 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 7.6-15.3 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.0-12.5 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.4-10.1 QD1 LEU 118 - HG2 PRO 409 far 0 61 0 - 8.5-21.4 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.6-11.4 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 9.4-12.8 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 9.7-12.6 Violated in 3 structures by 0.01 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 14 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 397 far 0 76 0 - 4.1-22.1 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 4.3-8.5 HA GLU 54 - HG2 PRO 397 far 0 85 0 - 4.3-13.1 HD3 PRO 58 - HG2 PRO 397 far 0 100 0 - 4.9-9.5 HD3 PRO 58 - HG2 PRO 97 far 0 100 0 - 4.9-12.0 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.2-5.5 HD2 PRO 97 - HG2 PRO 397 far 0 99 0 - 6.6-16.5 HA VAL 104 - HG2 PRO 397 far 0 92 0 - 6.8-20.6 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 7.8-20.3 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 8.0-15.9 HA3 GLY 94 - HG2 PRO 397 far 0 73 0 - 8.2-22.2 HA3 GLY 94 - HG2 PRO 97 far 0 73 0 - 8.2-10.3 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 96 + HG2 PRO 97 far 0 100 0 - 4.2-4.8 HD2 PRO 58 + HG2 PRO 397 far 0 68 0 - 4.5-10.8 HD2 PRO 58 + HG2 PRO 97 far 0 68 0 - 5.8-11.6 HA LEU 96 + HG2 PRO 397 far 0 100 0 - 7.5-16.6 Violated in 20 structures by 0.66 A. Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-3.9 3.8=100 HA PRO 97 - HG2 PRO 397 far 0 100 0 - 4.6-19.8 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.50 A increased from 5.09 A): 1 out of 6 assignments used, quality = 0.80: QD2 LEU 96 + HG3 PRO 97 OK 80 99 80 100 3.2-6.3 3327/2.3=97, 3411/1.8=83, 3413/2.3=80, ~3325=65...(15) QD2 LEU 96 - HG3 PRO 397 far 10 99 10 - 3.2-12.7 QD2 LEU 96 - HG3 PRO 398 far 5 97 5 - 4.4-17.6 QD2 LEU 96 - HG2 PRO 109 far 2 98 3 - 5.6-10.6 QD2 LEU 96 - HG3 PRO 98 far 2 97 3 - 5.4-9.9 QD2 LEU 96 - HG2 PRO 409 far 0 98 0 - 8.4-16.7 Violated in 9 structures by 0.17 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.47 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.94: QD2 LEU 96 + HG2 PRO 97 OK 94 99 95 100 2.5-6.0 3327/2.3=97, 1748=83, 3410/1.8=81, 3413/2.3=80...(16) QD2 LEU 96 - HG2 PRO 397 far 7 99 8 - 3.8-12.9 Violated in 2 structures by 0.03 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 2 out of 14 assignments used, quality = 0.87: QD1 ILE 100 + HD2 PRO 97 OK 79 90 88 100 1.8-3.6 2731=75, 2728/1.8=73, 3405/2.3=47, 2726/2.3=44...(22) HB3 LEU 96 + HD2 PRO 97 OK 40 73 55 98 2.6-4.6 4.8=46, 3.1/3413=34, ~3327=31, ~3414=30...(17) QG2 ILE 100 - HD2 PRO 97 far 7 100 8 - 3.6-5.6 QD1 ILE 100 - HD2 PRO 397 far 7 90 8 - 1.8-11.1 HB3 LEU 96 - HD2 PRO 397 far 2 73 3 - 3.8-16.3 QD2 LEU 122 - HD2 PRO 397 far 2 63 3 - 3.5-13.9 QQG VAL 104 - HD2 PRO 397 far 0 73 0 - 4.3-13.0 QD1 LEU 122 - HD2 PRO 397 far 0 65 0 - 4.6-14.4 QG2 ILE 100 - HD2 PRO 397 far 0 100 0 - 4.9-12.3 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 5.4-7.6 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 6.0-11.9 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.0-10.7 QD2 LEU 118 - HD2 PRO 397 far 0 85 0 - 6.7-14.7 QD2 LEU 118 - HD2 PRO 97 far 0 85 0 - 9.4-12.7 Violated in 4 structures by 0.04 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.67 A increased from 4.15 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HD2 PRO 97 OK 97 99 98 100 2.5-4.8 3327/1.8=92, 4.8=90, 3472/2731=63, 1743/4.8=62...(18) QD2 LEU 96 - HD2 PRO 397 poor 12 99 23 55 1.6-11.7 4183/40=25, 4182/49=21, 4179/2061=15, 3311/6.1=6...(6) Violated in 6 structures by 0.04 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.2-4.1 3327=100, 3472/2728=65, 2.1/3325=57, 3413/1.8=52...(21) QD2 LEU 96 - HD3 PRO 397 far 2 100 3 - 2.6-11.5 Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.50 A increased from 5.26 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.0-5.6 4.8=100 QD1 LEU 96 - HD2 PRO 397 far 5 96 5 - 3.7-12.9 Violated in 1 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.0-3.7 3418/2.3=83, 246=75, 3419/2.3=69, 233/3395=63...(15) H ILE 100 - HB2 PRO 397 far 0 98 0 - 6.0-20.7 H ARG 103 - HB2 PRO 397 far 0 93 0 - 6.9-23.4 H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: H GLU 125 + HB2 PRO 397 far 0 100 0 - 8.9-20.3 H GLU 125 + HB2 PRO 97 far 0 100 0 - 9.0-13.8 Violated in 20 structures by 5.45 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 10 assignments used, quality = 0.97: H ILE 100 + HG3 PRO 97 OK 97 100 98 99 3.8-4.4 246/2.3=75, 3419/1.8=58, 240/2.3=34, 4.9/3405=33...(12) H ILE 100 - HG3 PRO 398 far 2 98 3 - 4.5-25.1 H ARG 103 - HG3 PRO 398 far 2 96 3 - 3.0-27.6 H ILE 100 - HG3 PRO 98 far 0 98 0 - 5.9-7.0 H ILE 100 - HG3 PRO 397 far 0 100 0 - 6.8-18.2 H ARG 103 - HG3 PRO 98 far 0 96 0 - 7.6-10.2 H ARG 103 - HG2 PRO 109 far 0 97 0 - 8.2-12.6 H ARG 103 - HG3 PRO 97 far 0 99 0 - 8.3-9.3 H ARG 103 - HG3 PRO 397 far 0 99 0 - 9.0-20.9 QE PHE 47 - HG2 PRO 109 far 0 99 0 - 9.5-14.1 Violated in 1 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 4 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.1-2.8 3418/1.8=93, 246/2.3=86, 3492/3386=73, 3488/2726=57...(13) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.6-7.5 H ILE 100 - HG2 PRO 397 far 0 98 0 - 7.8-18.7 H ARG 103 - HG2 PRO 397 far 0 93 0 - 8.9-21.6 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 2 assignments used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 1.6-3.3 2.2/241=92, 228=91, 3423/1.8=86, 3485/2728=80...(16) QE TYR 52 - HD3 PRO 397 lone 2 96 23 10 3.4-9.3 234/6.1=6, 3423/1.8=3 Violated in 0 structures by 0.00 A. Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.90: QD TYR 52 + HD3 PRO 97 OK 90 92 98 100 2.3-3.9 241=91, 2.2/228=81, 3426/1.8=78, 3486/2728=64...(15) QD TYR 52 - HD3 PRO 397 far 0 92 0 - 5.4-9.7 Violated in 0 structures by 0.00 A. Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 1 out of 11 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.4-4.8 4.8=100 HE22 GLN 59 - HD3 PRO 397 far 13 100 13 - 3.6-7.8 H LEU 96 - HD3 PRO 397 far 2 81 3 - 4.2-16.1 HZ PHE 92 - HD3 PRO 397 far 0 78 0 - 5.7-13.9 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 5.8-9.4 HE22 GLN 59 - HD3 PRO 97 far 0 100 0 - 6.2-13.4 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 6.8-9.1 QD PHE 92 - HD3 PRO 397 far 0 100 0 - 6.9-13.7 HE22 GLN 107 - HD3 PRO 397 far 0 93 0 - 8.1-21.4 H PHE 50 - HD3 PRO 97 far 0 85 0 - 9.7-13.2 HE22 GLN 107 - HD3 PRO 97 far 0 93 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 1.6-3.6 228/1.8=79, 2.2/3426=75, ~241=60, ~3421=55...(17) QE TYR 52 - HD2 PRO 397 lone 3 87 28 13 2.4-9.6 240/3413=6, 234/6.1=5, 3420/1.8=1 Violated in 0 structures by 0.00 A. Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 1.7-3.0 3421/1.8=79, 2.2/3423=72, ~228=62, 3432/2.3=61...(17) QD TYR 52 - HD2 PRO 397 far 10 81 13 - 4.2-10.0 Violated in 0 structures by 0.00 A. Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 1 out of 7 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.3-5.1 4.8=100 HE22 GLN 59 - HD2 PRO 397 far 7 95 8 - 2.9-8.2 H LEU 96 - HD2 PRO 397 far 2 99 3 - 5.4-16.0 QD PHE 92 - HD2 PRO 397 far 0 98 0 - 6.8-13.7 HE22 GLN 59 - HD2 PRO 97 far 0 95 0 - 7.0-13.9 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.2-9.8 HE22 GLN 107 - HD2 PRO 397 far 0 65 0 - 8.8-20.7 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.50 A increased from 5.07 A): 2 out of 11 assignments used, quality = 0.73: HE21 GLN 101 + HD2 PRO 97 OK 61 99 63 98 5.4-6.7 1198/4.8=65, 1201/4.8=59, 1202/4.8=52, 3436/6.4=39...(7) HE21 GLN 59 + HD2 PRO 397 OK 31 97 35 92 3.1-8.3 849/4.5=67, 851/4.5=52, 847/2061=16, 3355/4.7=14...(8) H GLY 57 - HD2 PRO 97 far 14 96 15 - 4.0-9.8 H GLY 57 - HD2 PRO 397 lone 3 96 23 12 2.4-12.3 400/49=6, 3350/4.7=4, 400/3423=1 HE21 GLN 59 - HD2 PRO 97 far 2 97 3 - 5.5-15.3 H LEU 122 - HD2 PRO 397 far 0 89 0 - 6.1-14.9 H ALA 95 - HD2 PRO 97 far 0 93 0 - 6.2-7.7 HE21 GLN 101 - HD2 PRO 397 far 0 99 0 - 7.1-19.1 H ALA 95 - HD2 PRO 397 far 0 93 0 - 7.1-17.6 H LEU 122 - HD2 PRO 97 far 0 89 0 - 9.2-12.6 HE21 GLN 64 - HD2 PRO 97 far 0 73 0 - 9.9-14.0 Violated in 4 structures by 0.05 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.89: QE TYR 52 + HG2 PRO 97 OK 89 99 90 100 3.2-4.6 228/2.3=88, ~241=59, ~3421=55, ~3426=55...(14) QE TYR 52 - HG2 PRO 397 far 7 99 8 - 4.9-10.7 Violated in 0 structures by 0.00 A. Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 0 assignments used, quality = 0.00: Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 0 out of 9 assignments used, quality = 0.00: HE22 GLN 59 + HG2 PRO 397 far 0 99 0 - 5.7-10.0 H LEU 96 + HG2 PRO 397 far 0 92 0 - 6.0-17.8 H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.4-6.8 HZ PHE 92 + HG2 PRO 397 far 0 63 0 - 6.7-16.1 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 7.5-11.3 HE22 GLN 107 + HG2 PRO 397 far 0 83 0 - 7.6-23.0 HE22 GLN 59 + HG2 PRO 97 far 0 99 0 - 7.9-15.4 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 8.7-10.9 QD PHE 92 + HG2 PRO 397 far 0 100 0 - 8.8-15.7 Violated in 20 structures by 1.29 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.35 A increased from 5.03 A): 1 out of 5 assignments used, quality = 0.79: QD TYR 52 + HG3 PRO 97 OK 79 85 93 100 3.1-5.2 3426/2.3=86, 3421/2.3=86, ~228=68, ~3429=64...(15) QD TYR 52 - HG3 PRO 397 far 0 85 0 - 6.1-11.1 QD TYR 52 - HG3 PRO 398 far 0 81 0 - 7.2-16.9 QD TYR 52 - HG3 PRO 98 far 0 81 0 - 8.5-10.2 QD TYR 52 - HG2 PRO 409 far 0 83 0 - 9.7-16.1 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 0 out of 3 assignments used, quality = 0.00: HA GLN 101 + HA PRO 98 far 7 89 8 - 4.4-5.8 HA GLN 101 + HA PRO 398 far 0 89 0 - 5.9-23.9 HD3 PRO 109 + HA PRO 398 far 0 81 0 - 7.8-27.6 Violated in 20 structures by 0.67 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 - 7.4-24.9 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 5.11 A increased from 4.81 A): 2 out of 4 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 3.7-5.1 224/3.6=82, 454/3438=81, 3453/5.4=54, 246/5.0=54...(19) H ARG 103 + HA PRO 98 OK 42 95 48 94 4.2-6.4 1794/3448=69, 458/3437=64, 8.0/3438=25, 4102/4094=23 H ARG 103 - HA PRO 398 far 0 95 0 - 6.2-26.2 H ILE 100 - HA PRO 398 far 0 99 0 - 6.9-23.3 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 5.50 A increased from 4.94 A): 1 out of 6 assignments used, quality = 0.81: HE21 GLN 101 + HA PRO 98 OK 81 99 83 100 2.9-5.7 476=99, 1.7/478=82, 481/3438=44, 3.5/4094=41...(13) H LEU 122 - HA PRO 398 far 7 90 8 - 5.0-21.9 HE21 GLN 59 - HA PRO 398 far 0 97 0 - 6.0-12.9 H GLY 57 - HA PRO 398 far 0 95 0 - 7.2-17.2 H ALA 95 - HA PRO 98 far 0 92 0 - 8.1-9.9 HE21 GLN 101 - HA PRO 398 far 0 99 0 - 10.0-24.5 Violated in 6 structures by 0.04 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 4 assignments used, quality = 0.93: H ALA 102 + HA PRO 98 OK 93 93 100 100 1.6-3.6 467/3438=65, 2.9/3448=65, ~1796=42, ~1796=42...(13) H GLY 106 - HA PRO 398 far 0 60 0 - 5.1-29.1 H GLY 106 - HA PRO 98 far 0 60 0 - 7.9-10.2 H ALA 102 - HA PRO 398 far 0 93 0 - 8.4-26.4 Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.29 A increased from 4.03 A): 1 out of 5 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 3.0-4.3 469=74, 467/3437=48, 453/3.6=48, 1793/3448=37...(18) H GLY 127 - HA PRO 98 far 0 98 0 - 6.3-20.7 H GLN 101 - HA PRO 398 far 0 100 0 - 7.6-23.7 H GLN 59 - HA PRO 398 far 0 98 0 - 7.7-15.1 H ALA 116 - HA PRO 398 far 0 99 0 - 7.9-19.4 Violated in 2 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.2-3.6 3.6=100 H GLU 99 - HA PRO 398 far 0 78 0 - 9.4-25.6 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 2.3-4.4 3.9=100 H GLU 99 - HB2 PRO 398 far 0 95 0 - 9.0-26.6 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 3.5-4.5 3.9=100 H GLU 99 - HB VAL 404 far 0 65 0 - 6.8-22.9 H GLU 99 - HB VAL 104 far 0 65 0 - 7.6-10.8 H GLU 99 - HB3 PRO 398 far 0 95 0 - 7.7-26.7 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 8 assignments used, quality = 0.46: H ARG 103 + HB VAL 104 OK 46 65 70 100 4.3-6.2 3583/1.9=95, 486/4.0=91, 3572/3.0=70, 495/4.4=67...(15) H ILE 100 - HB3 PRO 98 far 15 99 15 - 5.4-6.8 H ILE 100 - HB3 PRO 398 far 5 99 5 - 5.5-25.1 H ARG 103 - HB3 PRO 398 far 2 95 3 - 4.4-28.1 H ARG 103 - HB3 PRO 98 far 0 95 0 - 6.0-8.7 H ILE 100 - HB VAL 104 far 0 71 0 - 6.1-9.1 H ILE 100 - HB VAL 404 far 0 71 0 - 7.3-21.8 H ARG 103 - HB VAL 404 far 0 65 0 - 9.1-24.9 Violated in 5 structures by 0.12 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 107 + HB2 PRO 398 far 2 97 3 - 3.8-28.8 H LEU 96 + HB2 PRO 98 far 0 73 0 - 8.7-10.2 HZ PHE 92 + HB2 PRO 398 far 0 85 0 - 9.8-20.8 HE22 GLN 59 + HB2 PRO 398 far 0 100 0 - 9.9-15.2 Violated in 19 structures by 3.90 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 2.6-3.1 5.6=88, 465/1.8=86, 1190/2.5=85, 1192/8.2=26...(6) H GLU 99 - HD2 PRO 398 far 0 95 0 - 7.2-24.0 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 3.8-4.1 5.6=95, 1190/2.5=87, 3444/1.8=85, 1192/8.2=28...(8) H GLU 99 - HD3 PRO 398 far 0 95 0 - 6.5-24.9 H GLU 99 - HD2 PRO 126 far 0 86 0 - 8.0-15.6 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.2-2.7 2.5=100 HA PRO 97 - HD2 PRO 398 far 0 100 0 - 8.3-23.1 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 2.3-2.5 2.5=100 HA PRO 97 - HD3 PRO 398 far 0 100 0 - 7.6-24.0 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 102 + HA PRO 98 OK 99 100 100 99 1.5-3.9 1796/2.3=75, 2.9/3437=68, 1793/3438=53, 7.4/3436=23...(10) HB3 LEU 118 - HA PRO 398 far 2 73 3 - 4.9-23.2 QB ALA 55 - HA PRO 398 far 0 98 0 - 6.8-17.7 QB ALA 102 - HA PRO 398 far 0 100 0 - 8.0-24.1 Violated in 0 structures by 0.00 A. Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 0 out of 10 assignments used, quality = 0.00: QG2 ILE 100 + HA PRO 398 far 9 76 13 - 3.0-17.7 QD1 LEU 118 + HA PRO 398 far 2 98 3 - 3.9-19.6 QD2 LEU 118 + HA PRO 398 far 0 99 0 - 5.2-20.0 QG2 ILE 100 + HA PRO 98 far 0 76 0 - 5.3-7.0 HB3 LEU 96 + HA PRO 98 far 0 100 0 - 5.6-7.6 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 6.7-10.4 QD1 LEU 93 + HA PRO 398 far 0 96 0 - 7.1-23.3 HB3 LEU 96 + HA PRO 398 far 0 100 0 - 7.2-22.1 QD1 LEU 118 + HA PRO 98 far 0 98 0 - 8.2-11.8 QD2 LEU 118 + HA PRO 98 far 0 99 0 - 9.6-13.6 Violated in 14 structures by 0.61 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 8 assignments used, quality = 0.95: H ILE 100 + QG GLU 99 OK 95 95 100 100 1.6-2.4 243=88, 3453/2.1=76, 3.6/416=66, 1674/1613=51...(17) H ARG 103 - QG GLU 99 far 0 87 0 - 5.6-6.4 QE PHE 47 - HG3 GLU 360 far 0 89 0 - 7.0-13.1 H ILE 100 - HG3 GLU 360 far 0 81 0 - 8.0-15.1 H ARG 103 - HG3 GLU 360 far 0 73 0 - 8.6-18.0 H ILE 100 - QG GLU 399 far 0 95 0 - 8.7-17.3 H ARG 103 - QG GLU 399 far 0 87 0 - 9.0-20.4 QE PHE 47 - HG3 GLU 60 far 0 89 0 - 9.6-14.1 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 1.7-3.6 4.3=100 H GLU 99 - QG GLU 399 far 0 99 0 - 7.0-18.8 H GLU 99 - HG3 GLU 360 far 0 89 0 - 10.0-16.7 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.1-2.9 3.2=100 H GLU 99 - QB GLU 399 far 0 100 0 - 8.3-20.3 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 8 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.5-3.5 4.0=85, 243/2.1=76, 224/3.2=57, 1674/1612=42...(15) H ARG 103 - QB GLU 99 far 0 99 0 - 5.6-6.7 H GLU 67 - HB2 GLU 413 far 0 38 0 - 6.7-15.7 H GLU 67 - HB2 GLU 113 far 0 38 0 - 6.8-16.4 H ARG 103 - QB GLU 399 far 0 99 0 - 7.4-22.1 H ILE 100 - QB GLU 399 far 0 100 0 - 7.6-18.9 QE PHE 47 - HB2 GLU 413 far 0 58 0 - 8.4-12.3 QE PHE 47 - HB2 GLU 113 far 0 58 0 - 8.9-13.8 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 23 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 58 - HG3 GLU 360 far 0 53 0 - 2.8-9.7 HB3 PRO 97 - QG GLU 99 far 0 95 0 - 3.2-5.5 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 4.0-12.5 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 4.6-6.9 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 4.7-8.5 QG PRO 126 - QG GLU 99 far 0 83 0 - 4.8-12.6 HB3 PRO 97 - QG GLU 399 far 0 95 0 - 5.3-17.8 HB2 GLN 101 - HG3 GLU 360 far 0 86 0 - 5.9-13.8 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 6.0-9.0 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 6.5-11.8 HG3 GLN 101 - HG3 GLU 360 far 0 89 0 - 6.8-15.3 HB2 GLU 125 - QG GLU 399 far 0 97 0 - 6.9-19.4 QB GLU 99 - QG GLU 399 far 0 100 0 - 7.1-16.5 HB3 PRO 58 - QG GLU 399 far 0 65 0 - 7.6-12.7 HB2 GLN 101 - QG GLU 399 far 0 98 0 - 8.2-18.6 HB3 PRO 97 - HG3 GLU 360 far 0 81 0 - 8.7-15.5 HG3 GLN 101 - QG GLU 399 far 0 100 0 - 8.9-21.0 QG PRO 126 - QG GLU 399 far 0 83 0 - 8.9-19.2 HB2 GLN 101 - HG3 GLU 60 far 0 86 0 - 9.1-16.6 HG3 GLN 101 - HG3 GLU 60 far 0 89 0 - 9.3-18.0 HG LEU 68 - HG3 GLU 60 far 0 87 0 - 9.5-15.3 HB3 PRO 97 - HG3 GLU 60 far 0 81 0 - 9.6-15.9 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 12 assignments used, quality = 0.54: HB2 ARG 103 + HA ILE 100 OK 54 60 95 94 1.9-4.1 2.9/3548=63, 2.9/3549=58, 3.3/3461=29, 4.0/3496=22...(8) QB ARG 123 - HA ILE 100 far 15 99 15 - 1.9-9.5 HB3 PRO 98 - HA ILE 400 far 6 78 8 - 3.5-25.6 HB VAL 104 - HA ILE 100 far 0 100 0 - 4.7-7.9 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 5.0-14.9 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.6-6.3 QB ARG 123 - HA ILE 400 far 0 99 0 - 6.9-16.7 HB3 GLN 101 - HA ILE 400 far 0 90 0 - 7.2-22.5 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.7-8.8 HB2 ARG 103 - HA ILE 400 far 0 60 0 - 9.1-22.3 HB VAL 104 - HA ILE 400 far 0 100 0 - 9.3-22.5 HB2 PRO 109 - HA ILE 400 far 0 73 0 - 9.5-24.2 Violated in 3 structures by 0.06 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 12 assignments used, quality = 0.00: HB3 PRO 97 + HB ILE 400 far 5 99 5 - 1.5-17.8 HB2 GLN 101 + HB ILE 100 far 0 90 0 - 4.5-6.1 QB GLU 99 + HB ILE 400 far 0 100 0 - 4.9-17.9 HG3 GLN 101 + HB ILE 100 far 0 96 0 - 5.2-7.9 QB GLU 99 + HB ILE 100 far 0 100 0 - 5.2-5.8 HG3 GLN 101 + HB ILE 400 far 0 96 0 - 5.4-21.1 HB2 GLN 101 + HB ILE 400 far 0 90 0 - 5.7-18.7 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 5.9-11.8 QB GLU 54 + HB ILE 100 far 0 76 0 - 6.0-10.4 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 6.9-7.8 QB GLU 54 + HB ILE 400 far 0 76 0 - 7.2-13.5 QG PRO 126 + HB ILE 100 far 0 65 0 - 7.6-13.0 Violated in 20 structures by 0.81 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 1 out of 6 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.4-4.4 1613/2.1=79, 3475/2.9=67, 3477/2.9=65, ~1612=63...(12) QG GLU 125 - HB ILE 100 far 2 97 3 - 4.7-11.1 QG GLU 99 - HB ILE 400 far 0 73 0 - 5.7-16.2 QB GLN 107 - HB ILE 100 far 0 92 0 - 7.2-9.6 HB2 PRO 126 - HB ILE 100 far 0 100 0 - 7.6-16.2 QB GLN 107 - HB ILE 400 far 0 92 0 - 7.9-20.5 Violated in 0 structures by 0.00 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 400 far 5 99 5 - 2.4-18.7 HB2 PRO 97 + HB ILE 100 far 0 99 0 - 5.7-6.9 Violated in 20 structures by 1.34 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 5.15 A increased from 4.34 A): 1 out of 5 assignments used, quality = 0.95: HD3 PRO 97 + HB ILE 100 OK 95 100 95 100 4.0-5.5 3378=92, 2728/631=91, 1614/2.1=84, 3478/2.9=73...(22) QD ARG 103 - HB ILE 100 far 10 96 10 - 3.2-7.4 HD3 PRO 97 - HB ILE 400 far 2 100 3 - 5.3-15.2 QD ARG 124 - HB ILE 100 far 0 97 0 - 6.7-10.9 QD ARG 103 - HB ILE 400 far 0 96 0 - 9.0-20.3 Violated in 4 structures by 0.06 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 4.0-5.0 2.9/1136=98, 3331/3463=76, 6.1=71, ~1677=62...(18) HA GLN 101 - HB ILE 400 far 0 100 0 - 7.7-18.9 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): 2 out of 4 assignments used, quality = 0.95: QD ARG 103 + HA ILE 100 OK 93 97 95 100 2.3-5.6 2.5/3548=92, 2.5/3549=90, 3.3/3455=84, 4007/4005=65...(9) HD3 PRO 97 + HA ILE 100 OK 35 87 40 100 5.3-6.6 2728/4.2=68, 1614/422=67, 3378/3.0=62, ~3418=58...(14) HD3 PRO 97 - HA ILE 400 far 0 87 0 - 7.2-17.4 QD ARG 103 - HA ILE 400 far 0 97 0 - 8.3-21.9 Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.60: QD1 LEU 96 + HB ILE 100 OK 60 100 60 100 3.1-5.9 2.1/3464=65, 3468/2.9=61, 1140/1136=56, 3470/2.9=46...(18) QD1 LEU 96 - HB ILE 400 far 0 100 0 - 7.0-14.7 Violated in 12 structures by 0.48 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.85 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HB ILE 100 OK 97 100 98 100 2.4-5.1 3472/631=87, 2.1/3463=84, 3469/2.9=65, 3471/2.9=59...(17) QD2 LEU 96 - HB ILE 400 far 2 100 3 - 4.6-12.5 Violated in 2 structures by 0.03 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + QG2 ILE 100 far 10 100 10 - 3.0-5.3 QD2 LEU 96 + QG2 ILE 400 far 0 100 0 - 4.5-10.1 Violated in 19 structures by 0.88 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 - 6.7-16.3 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 3 out of 8 assignments used, quality = 0.88: QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 + HG12 ILE 100 OK 30 87 43 81 1.6-5.1 3.1/3468=21, 3.1/3469=18, ~3472=15, 4.8/3481=13...(14) QG2 ILE 100 + HG12 ILE 100 OK 22 100 23 98 2.2-3.2 3.2=69, 422/3.9=29, 2720/1.8=25, ~631=25...(20) QD2 LEU 118 - HG12 ILE 400 far 0 95 0 - 3.8-17.0 QD1 ILE 100 - HG12 ILE 400 far 0 78 0 - 5.0-11.7 HB3 LEU 96 - HG12 ILE 400 far 0 87 0 - 6.6-16.5 QG2 ILE 100 - HG12 ILE 400 far 0 100 0 - 6.7-13.2 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 6.8-10.6 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 = 0.92: QD1 LEU 96 + HG12 ILE 100 OK 92 100 93 100 1.5-5.2 3319/3953=69, 3463/2.9=69, 2.1/3469=67, ~3472=66...(23) QD1 LEU 96 - HG12 ILE 400 far 0 100 0 - 6.3-14.1 Violated in 1 structures by 0.03 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 1.5-4.2 3472/2.1=99, 2.1/3468=84, 3949/3953=80, 3471/1.8=72...(21) QD2 LEU 96 - HG12 ILE 400 far 5 100 5 - 4.8-12.0 Violated in 0 structures by 0.00 A. Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.50 A increased from 5.19 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HG13 ILE 100 OK 95 100 95 100 1.6-5.5 3468/1.8=96, 3463/2.9=87, ~3472=85, 2.1/3471=82...(20) QD1 LEU 96 - HG13 ILE 400 far 0 100 0 - 6.8-14.3 Violated in 1 structures by 0.00 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 1.7-4.9 3472/2.1=100, 3469/1.8=89, 3464/2.9=78, 2.1/3470=75...(18) QD2 LEU 96 - HG13 ILE 400 far 5 100 5 - 5.2-12.4 Violated in 0 structures by 0.00 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 1.2-3.1 3327/2728=39, 240/3485=36, 4182/4114=35, 4183/4115=32...(25) QD2 LEU 96 - QD1 ILE 400 far 2 100 3 - 2.7-8.7 Violated in 0 structures by 0.00 A. Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 1 out of 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 400 far 0 96 0 - 5.0-19.9 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 6.0-10.1 HG12 ILE 100 - HG13 ILE 400 far 0 100 0 - 6.7-16.3 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 4.86 A increased from 3.89 A): 3 out of 13 assignments used, quality = 0.99: HB2 GLN 101 + HG13 ILE 100 OK 90 100 90 100 2.9-4.8 3476/1.8=92, 1134/3491=66, 3532/233=65, 3506/3470=43...(13) QB GLU 99 + HG13 ILE 100 OK 63 97 65 100 3.4-6.1 2.1/3475=83, 3453/233=74, ~2230=61, ~3477=60...(13) HB3 PRO 97 + HG13 ILE 100 OK 62 81 78 100 4.2-6.4 1.8/3395=82, 3.0/3478=65, ~3386=62, ~2728=58...(22) HG3 GLN 101 - HG13 ILE 100 far 15 100 15 - 3.4-7.2 HB3 PRO 58 - HG13 ILE 100 far 8 85 10 - 5.0-10.6 HB3 PRO 97 - HG13 ILE 400 far 2 81 3 - 3.4-18.5 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 5.4-13.9 HB3 PRO 58 - HG13 ILE 400 far 0 85 0 - 5.6-11.3 HG3 GLN 101 - HG13 ILE 400 far 0 100 0 - 5.8-20.9 HB2 GLN 101 - HG13 ILE 400 far 0 100 0 - 5.9-18.6 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 7.0-14.9 QB GLU 99 - HG13 ILE 400 far 0 97 0 - 7.6-17.4 HB2 GLU 125 - HG13 ILE 400 far 0 100 0 - 9.2-22.0 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 7 assignments used, quality = 0.86: QG GLU 99 + HG13 ILE 100 OK 86 89 98 100 1.9-4.7 3477/1.8=76, 1613/3.2=68, 3457/2.9=60, 4.7/233=54...(13) QG GLU 125 - HG13 ILE 100 far 2 89 3 - 4.3-12.7 QB GLN 107 - HG13 ILE 400 far 0 78 0 - 7.7-19.5 QG GLU 99 - HG13 ILE 400 far 0 89 0 - 8.0-15.8 QG GLU 125 - HG13 ILE 400 far 0 89 0 - 8.3-20.4 HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 8.4-17.7 QB GLN 107 - HG13 ILE 100 far 0 78 0 - 8.6-11.8 Violated in 2 structures by 0.01 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 4.09 A increased from 3.63 A): 1 out of 12 assignments used, quality = 0.93: HB2 GLN 101 + HG12 ILE 100 OK 93 99 95 98 2.9-4.2 1134/3493=51, 3532/3492=42, 3506/3468=36, 6.1/3482=27...(15) HG3 GLN 101 - HG12 ILE 100 far 10 97 10 - 2.7-6.5 QB GLU 99 - HG12 ILE 100 far 9 89 10 - 3.3-6.5 HB3 PRO 97 - HG12 ILE 100 far 6 63 10 - 4.1-7.1 HB3 PRO 58 - HG12 ILE 100 far 2 96 3 - 4.4-9.4 HB3 PRO 97 - HG12 ILE 400 far 2 63 3 - 2.5-18.2 HB3 PRO 58 - HG12 ILE 400 far 0 96 0 - 6.2-11.2 HB2 GLN 101 - HG12 ILE 400 far 0 99 0 - 6.3-18.4 HB2 GLU 125 - HG12 ILE 100 far 0 100 0 - 6.8-14.1 HG3 GLN 101 - HG12 ILE 400 far 0 97 0 - 6.9-20.5 QB GLU 99 - HG12 ILE 400 far 0 89 0 - 6.9-17.9 QG PRO 126 - HG12 ILE 100 far 0 100 0 - 8.5-15.1 Violated in 2 structures by 0.01 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.60 A increased from 4.09 A): 1 out of 7 assignments used, quality = 0.86: QG GLU 99 + HG12 ILE 100 OK 86 89 98 100 2.3-4.8 3475/1.8=81, 1613/3.2=71, 3457/2.9=63, 3450/3492=55...(13) QG GLU 125 - HG12 ILE 100 far 0 89 0 - 5.4-12.7 QB GLN 107 - HG12 ILE 400 far 0 78 0 - 7.2-19.7 QG GLU 99 - HG12 ILE 400 far 0 89 0 - 7.7-16.2 QB GLN 107 - HG12 ILE 100 far 0 78 0 - 8.2-10.5 QG GLU 125 - HG12 ILE 400 far 0 89 0 - 9.6-21.5 HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 9.7-18.1 Violated in 5 structures by 0.04 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 1.8-3.8 2728/2.1=97, 3.0/3395=69, 1614/3.2=67, ~3386=64...(22) QD ARG 103 - HG13 ILE 100 far 2 96 3 - 5.1-8.7 HD3 PRO 97 - HG13 ILE 400 far 0 100 0 - 6.3-15.5 QD ARG 103 - HG13 ILE 400 far 0 96 0 - 6.5-19.7 QD ARG 124 - HG13 ILE 100 far 0 97 0 - 7.4-13.0 HB2 PHE 50 - HG13 ILE 100 far 0 65 0 - 9.1-15.1 QD ARG 124 - HG13 ILE 400 far 0 97 0 - 9.7-19.5 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 100 far 2 63 3 - 4.5-11.7 HD3 PRO 58 + HG13 ILE 400 far 2 63 3 - 4.6-8.5 HA3 GLY 94 + HG13 ILE 400 far 0 100 0 - 5.8-21.2 HA VAL 104 + HG13 ILE 400 far 0 97 0 - 6.8-20.4 HA3 GLY 94 + HG13 ILE 100 far 0 100 0 - 7.0-10.7 HA2 GLY 94 + HG13 ILE 400 far 0 57 0 - 7.0-21.1 HA VAL 104 + HG13 ILE 100 far 0 97 0 - 7.2-9.7 HA2 GLY 94 + HG13 ILE 100 far 0 57 0 - 8.4-11.9 Violated in 20 structures by 1.39 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 5.15 A increased from 4.57 A): 1 out of 14 assignments used, quality = 0.83: HD2 PRO 97 + HG12 ILE 100 OK 83 98 85 100 1.7-5.9 3375=97, 2.3/3386=90, ~2728=83, 2731/2.1=80...(22) HD3 PRO 98 - HG12 ILE 400 far 12 68 18 - 3.7-21.1 HD3 PRO 58 - HG12 ILE 400 far 10 99 10 - 4.0-8.7 HD3 PRO 58 - HG12 ILE 100 far 7 99 8 - 4.2-10.8 HD2 PRO 97 - HG12 ILE 400 far 2 98 3 - 3.8-15.3 HA3 GLY 94 - HG12 ILE 400 far 2 81 3 - 5.3-20.3 HD3 PRO 98 - HG12 ILE 100 far 2 68 3 - 5.4-8.5 HA GLU 54 - HG12 ILE 100 far 0 78 0 - 6.1-9.6 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 6.2-8.8 HA GLU 54 - HG12 ILE 400 far 0 78 0 - 6.5-12.3 HA VAL 104 - HG12 ILE 400 far 0 96 0 - 6.7-20.6 HA3 GLY 94 - HG12 ILE 100 far 0 81 0 - 7.1-10.6 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 7.9-19.2 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 8.3-15.1 Violated in 6 structures by 0.16 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.91: HA ILE 100 + HG12 ILE 100 OK 91 93 98 100 3.2-3.9 3.9=100 HA ILE 100 - HG12 ILE 400 far 0 93 0 - 7.5-18.2 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 0 out of 15 assignments used, quality = 0.00: HD3 PRO 98 + HB ILE 400 far 12 68 18 - 1.8-21.0 HD3 PRO 58 + HB ILE 100 far 2 99 3 - 4.4-11.6 HD2 PRO 97 + HB ILE 100 far 2 98 3 - 3.8-6.9 HD2 PRO 97 + HB ILE 400 far 2 98 3 - 4.3-15.1 HD3 PRO 58 + HB ILE 400 far 0 99 0 - 5.2-9.5 HA VAL 104 + HB ILE 100 far 0 96 0 - 5.8-7.7 HA GLU 54 + HB ILE 100 far 0 78 0 - 6.5-10.8 HA GLU 54 + HB ILE 400 far 0 78 0 - 6.9-13.5 HD2 PRO 126 + HB ILE 100 far 0 95 0 - 7.0-12.9 HA3 GLY 94 + HB ILE 400 far 0 81 0 - 7.2-20.8 QA GLY 128 + HB ILE 100 far 0 60 0 - 7.5-17.3 HD3 PRO 98 + HB ILE 100 far 0 68 0 - 8.3-9.5 HA VAL 104 + HB ILE 400 far 0 96 0 - 8.4-21.3 HA3 GLY 94 + HB ILE 100 far 0 81 0 - 8.6-12.6 QA GLY 128 + HB ILE 400 far 0 60 0 - 10.0-25.9 Violated in 20 structures by 0.68 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 5.50 A increased from 4.58 A): 1 out of 8 assignments used, quality = 0.72: HA ARG 123 + QD1 ILE 100 OK 72 89 85 95 3.3-6.1 4.4/2729=69, ~4039=66, 4021/3.0=31, 4021=17...(6) HB THR 56 - QD1 ILE 400 far 11 85 13 - 3.6-11.2 HA LEU 122 - QD1 ILE 400 far 2 100 3 - 3.9-15.3 HA ARG 123 - QD1 ILE 400 far 2 89 3 - 3.5-12.4 HB THR 56 - QD1 ILE 100 far 2 85 3 - 5.8-10.7 HA LEU 122 - QD1 ILE 100 far 0 100 0 - 6.1-8.6 HA ALA 61 - QD1 ILE 100 far 0 99 0 - 7.3-11.1 HA ALA 61 - QD1 ILE 400 far 0 99 0 - 7.6-11.6 Violated in 9 structures by 0.14 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.97: QE TYR 52 + QD1 ILE 100 OK 97 100 98 99 1.6-3.2 237=72, 240/3472=58, 2.2/3486=57, 228/2728=49...(11) QE TYR 52 - QD1 ILE 400 far 10 100 10 - 3.7-6.4 Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.53 A increased from 4.27 A): 1 out of 2 assignments used, quality = 0.93: QD TYR 52 + QD1 ILE 100 OK 93 98 95 100 2.7-4.6 2.2/3485=84, 252/3472=62, 241/2728=60, 249=45...(9) QD TYR 52 - QD1 ILE 400 far 5 98 5 - 4.4-7.2 Violated in 2 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 5.50 A increased from 4.92 A): 1 out of 9 assignments used, quality = 0.78: H LEU 96 + QD1 ILE 100 OK 78 95 83 100 4.1-6.1 1189/3472=79, 4.8/2728=77, 4.8/2731=61, 462/6.9=37...(11) HE22 GLN 59 - QD1 ILE 100 far 12 99 13 - 5.1-10.3 HE22 GLN 59 - QD1 ILE 400 lone 6 99 48 14 3.7-7.4 1.7/851=11, 866/2731=2 QD PHE 92 - QD1 ILE 100 far 2 100 3 - 5.8-7.7 H LEU 96 - QD1 ILE 400 lone 0 95 25 1 3.0-12.7 HE22 GLN 107 - QD1 ILE 100 far 0 78 0 - 6.7-9.8 QD PHE 92 - QD1 ILE 400 far 0 100 0 - 7.5-11.3 HE22 GLN 107 - QD1 ILE 400 far 0 78 0 - 7.6-17.3 H PHE 50 - QD1 ILE 100 far 0 65 0 - 9.4-12.6 Violated in 4 structures by 0.09 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 4 assignments used, quality = 0.97: H ILE 100 + QD1 ILE 100 OK 97 100 98 100 1.7-3.9 233/2.1=80, 3492/2.1=72, 1674/3.0=58, 3495/631=57...(21) H ARG 103 - QD1 ILE 100 far 2 98 3 - 4.2-6.9 H ILE 100 - QD1 ILE 400 far 0 100 0 - 5.7-13.0 H ARG 103 - QD1 ILE 400 far 0 98 0 - 7.6-15.6 Violated in 9 structures by 0.09 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 1.6-4.0 1136/631=81, 454/3488=72, 3491/2.1=64, 474/4.2=61...(18) H GLN 59 - QD1 ILE 400 far 2 100 3 - 4.5-7.9 H GLN 59 - QD1 ILE 100 far 0 100 0 - 4.9-8.9 H GLN 101 - QD1 ILE 400 far 0 99 0 - 4.9-13.5 H ALA 116 - QD1 ILE 100 far 0 89 0 - 6.0-8.9 H ALA 116 - QD1 ILE 400 far 0 89 0 - 7.1-11.7 H GLY 127 - QD1 ILE 100 far 0 100 0 - 8.4-15.2 Violated in 4 structures by 0.02 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.5-3.5 233=96, 3492/1.8=78, 3488/2.1=66, 3495/2.9=57...(20) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.3-6.7 H ILE 100 - HG13 ILE 400 far 0 96 0 - 8.5-17.9 H ARG 103 - HG13 ILE 400 far 0 89 0 - 9.2-21.0 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 7 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 2.1-3.7 1136/2.9=92, 454/233=87, 5.2=82, 3489/2.1=81...(20) H GLN 59 - HG13 ILE 400 far 0 99 0 - 5.7-11.1 H GLN 59 - HG13 ILE 100 far 0 99 0 - 7.0-12.9 H ALA 116 - HG13 ILE 100 far 0 97 0 - 7.7-12.5 H GLN 101 - HG13 ILE 400 far 0 100 0 - 8.0-18.3 H GLY 127 - HG13 ILE 100 far 0 99 0 - 8.6-17.4 H ALA 116 - HG13 ILE 400 far 0 97 0 - 9.0-15.6 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 1.5-3.6 233/1.8=77, 3488/2.1=62, 237=62, 3.0/3482=54...(19) H ARG 103 - HG12 ILE 100 far 0 89 0 - 4.4-6.3 H ILE 100 - HG12 ILE 400 far 0 96 0 - 7.3-17.8 H ARG 103 - HG12 ILE 400 far 0 89 0 - 9.7-20.8 Violated in 2 structures by 0.01 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 1.9-3.5 1136/2.9=79, 231/3492=73, 1677/3.2=65, 1134/3476=64...(20) H GLN 59 - HG12 ILE 400 far 0 81 0 - 6.7-10.9 H GLN 59 - HG12 ILE 100 far 0 81 0 - 7.2-11.9 H ALA 116 - HG12 ILE 400 far 0 100 0 - 7.3-15.6 H ALA 116 - HG12 ILE 100 far 0 100 0 - 7.4-11.0 H GLN 101 - HG12 ILE 400 far 0 93 0 - 7.4-18.3 H GLY 127 - HG12 ILE 100 far 0 81 0 - 9.0-17.4 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 4.32 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 3.1-4.2 1136=99, 1677/2.1=75, 474/3.0=74, 231/3495=71...(20) H GLN 101 - HB ILE 400 far 0 99 0 - 6.6-18.4 H GLN 59 - HB ILE 100 far 0 93 0 - 7.3-12.0 H GLY 127 - HB ILE 100 far 0 93 0 - 7.3-15.5 H GLN 59 - HB ILE 400 far 0 93 0 - 7.5-12.2 H ALA 116 - HB ILE 400 far 0 100 0 - 7.6-16.9 H ALA 116 - HB ILE 100 far 0 100 0 - 8.0-11.5 Violated in 5 structures by 0.02 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.88 A increased from 3.65 A): 1 out of 4 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 3.6-3.7 4.0=94, 454/1136=70, 1674/2.1=68, 233/2.9=66...(20) H ARG 103 - HB ILE 100 far 5 98 5 - 4.2-6.0 H ILE 100 - HB ILE 400 far 0 100 0 - 5.7-18.0 H ARG 103 - HB ILE 400 far 0 98 0 - 9.8-21.1 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 66 98 70 96 2.7-4.2 235/3548=44, 4.0/3455=39, 3994/4005=35, 3562/3549=34...(12) H ILE 100 - HA ILE 400 far 0 100 0 - 6.6-20.1 Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.44 A increased from 5.12 A): 1 out of 3 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 3.3-5.3 4.5/474=76, 6.9=49, 1214/6.1=44, 7.1/422=42...(16) H GLY 106 - HA ILE 100 far 0 99 0 - 7.6-9.3 H ALA 102 - HA ILE 400 far 0 81 0 - 9.5-23.1 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.2-3.5 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.4-14.8 H GLN 101 - HA ILE 400 far 0 99 0 - 7.4-20.6 H GLN 59 - HA ILE 400 far 0 93 0 - 9.5-14.2 H ALA 116 - HA ILE 400 far 0 100 0 - 9.6-18.9 H GLN 59 - HA ILE 100 far 0 93 0 - 9.8-14.5 H ALA 116 - HA ILE 100 far 0 100 0 - 9.9-12.9 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 0 assignments used, quality = 0.00: 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 1.5-3.5 3331=100, 3591/3501=60, 3.1/3509=46, 3506/3.0=43...(33) QD1 LEU 96 - HA GLN 401 far 0 100 0 - 6.9-16.1 Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 1 out of 11 assignments used, quality = 0.94: QQG VAL 104 + HA GLN 101 OK 94 95 100 99 1.5-3.0 3597=58, 3591/3331=44, 3.2/3526=37, 3596/656=34...(14) QD1 ILE 100 - HA GLN 101 far 12 100 13 - 2.4-5.0 QD1 LEU 122 - HA GLN 101 far 2 90 3 - 3.4-6.9 QD2 LEU 122 - HA GLN 101 far 2 89 3 - 3.6-8.5 QG2 ILE 100 - HA GLN 101 far 0 92 0 - 5.0-5.5 QD1 ILE 100 - HA GLN 401 far 0 100 0 - 5.2-13.7 QQG VAL 104 - HA GLN 401 far 0 95 0 - 5.2-15.8 QD1 LEU 122 - HA GLN 401 far 0 90 0 - 6.3-18.6 QG2 ILE 100 - HA GLN 401 far 0 92 0 - 7.2-15.8 QD2 LEU 122 - HA GLN 401 far 0 89 0 - 7.6-18.8 QG1 VAL 88 - HA GLN 101 far 0 78 0 - 9.6-13.0 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 1.6-4.8 2.1/3331=99, 1752=96, 3.1/3509=80, 1141/2.9=71...(30) QD2 LEU 96 - HA GLN 401 far 0 97 0 - 5.6-13.8 Violated in 0 structures by 0.00 A. Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 1.3-3.5 3324=65, 4092/1.8=64, 3.1/4096=61, 3331/656=53...(29) QD1 LEU 96 - QG GLN 105 far 2 61 3 - 4.0-7.3 QD1 LEU 96 - HG2 GLN 401 far 0 93 0 - 4.9-16.0 QD1 LEU 96 - QG GLN 405 far 0 61 0 - 7.7-19.1 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): 2 out of 23 assignments used, quality = 0.86: QQG VAL 104 + HG2 GLN 101 OK 77 94 83 99 2.1-4.8 3596=74, 4093/1.8=62, 3501/656=53, 3591/3503=42...(13) QQG VAL 104 + QG GLN 105 OK 39 62 65 97 2.2-4.8 3600/2.1=52, 3601/3.3=46, 1219/1215=43, 5.3=35...(10) QD1 ILE 100 - HG2 GLN 101 far 15 100 15 - 2.6-6.2 QD1 ILE 100 - HG2 GLN 401 far 2 100 3 - 3.8-14.3 QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 4.0-7.3 QQG VAL 104 - HG2 GLN 401 far 0 94 0 - 4.4-15.8 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 5.3-9.0 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 5.6-8.8 QQG VAL 104 - QG GLN 405 far 0 62 0 - 5.7-18.5 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 5.8-10.8 QD1 LEU 122 - QG GLN 405 far 0 58 0 - 6.2-22.0 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 6.4-10.5 QG2 ILE 100 - HG2 GLN 401 far 0 92 0 - 6.4-16.3 QD2 LEU 122 - HG2 GLN 401 far 0 89 0 - 6.6-19.1 QD2 LEU 122 - QG GLN 405 far 0 57 0 - 6.6-22.0 QD1 LEU 122 - HG2 GLN 401 far 0 90 0 - 6.7-19.0 QD1 ILE 100 - QG GLN 405 far 0 70 0 - 7.1-17.4 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 7.2-10.1 QG2 ILE 100 - QG GLN 405 far 0 60 0 - 7.5-19.0 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 7.6-10.4 QG1 VAL 88 - HG2 GLN 101 far 0 78 0 - 8.3-13.0 QG1 VAL 88 - QG GLN 105 far 0 48 0 - 9.0-12.7 QG1 VAL 88 - HG2 GLN 401 far 0 78 0 - 9.4-14.2 Violated in 0 structures by 0.00 A. Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 1.7-5.5 2.1/3503=98, 3.1/4096=91, ~4092=73, 3592/3596=69...(27) QD2 LEU 96 - HG2 GLN 401 far 15 100 15 - 4.1-13.8 QD2 LEU 96 - QG GLN 105 far 3 70 5 - 5.2-9.6 QD2 LEU 96 - QG GLN 405 far 0 70 0 - 6.9-17.1 Violated in 1 structures by 0.01 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 1.5-3.8 3331/3.0=80, 3513/1.8=76, 3503/3.0=67, 1140/1134=62...(36) QD1 LEU 96 - HB2 GLN 401 far 0 100 0 - 5.5-15.6 QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 96 + HB2 GLN 101 OK 88 90 98 100 1.5-5.8 2.1/3506=94, 4064/1.8=82, ~3513=73, ~4065=72...(37) QD2 LEU 96 - HB2 GLN 401 far 16 90 18 - 4.0-13.7 QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 7.0-13.4 Violated in 2 structures by 0.03 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 13 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.4-3.0 3.0=100 HB VAL 104 + HA GLN 101 OK 27 92 33 92 1.9-4.6 1.9/3501=64, 3576/3526=29, 3598=26, 3589/3331=26...(8) HG LEU 118 - HA GLN 401 far 2 90 3 - 2.9-20.0 HG LEU 122 - HA GLN 101 far 0 90 0 - 5.1-9.2 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 5.3-9.4 HG LEU 118 - HA GLN 101 far 0 90 0 - 5.3-9.7 HB VAL 104 - HA GLN 401 far 0 92 0 - 5.8-21.9 QB ARG 123 - HA GLN 101 far 0 76 0 - 6.1-11.0 HG LEU 122 - HA GLN 401 far 0 90 0 - 7.2-20.8 HB3 GLN 101 - HA GLN 401 far 0 100 0 - 7.3-22.3 QB ARG 123 - HA GLN 401 far 0 76 0 - 7.6-17.7 HB3 GLU 125 - HA GLN 101 far 0 92 0 - 8.2-14.5 HB2 LEU 93 - HA GLN 401 far 0 83 0 - 9.2-23.4 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 4.42 A increased from 3.93 A): 1 out of 6 assignments used, quality = 0.92: HB2 LEU 96 + HA GLN 101 OK 92 99 93 100 1.8-5.0 3339=76, 3.1/3331=75, 3337/434=53, 3.1/1752=52...(30) QB ALA 117 - HA GLN 401 far 7 90 8 - 3.9-15.2 HB2 LEU 96 - HA GLN 401 far 0 99 0 - 6.7-19.3 QB ALA 117 - HA GLN 101 far 0 90 0 - 7.1-12.1 QB ALA 63 - HA GLN 401 far 0 97 0 - 9.2-15.0 QG ARG 108 - HA GLN 101 far 0 97 0 - 9.9-12.4 Violated in 4 structures by 0.05 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 3.14 A increased from 2.96 A): 1 out of 12 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.5-3.0 3.0=100 QG GLN 105 - HB3 GLN 101 far 2 60 3 - 3.1-7.7 HB2 PRO 58 - HB3 GLN 401 far 0 78 0 - 4.2-14.7 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 4.4-5.8 HB2 PRO 98 - HB3 GLU 425 far 0 38 0 - 5.2-25.6 HB2 PRO 58 - HB3 GLN 101 far 0 78 0 - 6.9-13.7 HG2 GLU 114 - HB3 GLN 401 far 0 85 0 - 7.5-23.5 HG3 GLU 60 - HB3 GLN 401 far 0 89 0 - 7.6-15.5 QG GLN 105 - HB3 GLN 401 far 0 60 0 - 8.1-25.8 HB2 PRO 98 - HB3 GLU 125 far 0 38 0 - 8.3-18.1 HG2 GLN 101 - HB3 GLN 401 far 0 100 0 - 8.6-22.6 HB2 PRO 98 - HB3 GLN 401 far 0 63 0 - 9.0-27.3 Violated in 0 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.47 A increased from 3.58 A): 2 out of 27 assignments used, quality = 0.78: QQG VAL 104 + HB3 GLN 101 OK 69 71 98 100 2.3-4.5 3501/3.0=74, 4093/3.0=70, 1211/1214=53, 3596/3.0=50...(14) HB3 LEU 96 + HB3 GLN 101 OK 28 76 38 100 3.0-6.9 3.1/3513=59, ~4096=50, 3.1/3515=46, ~4090=44...(29) QD2 LEU 122 - HB3 GLU 125 poor 17 36 48 - 2.7-7.0 QD1 ILE 100 - HB3 GLN 101 far 11 89 13 - 3.5-6.1 QG2 ILE 100 - HB3 GLU 125 far 11 72 15 - 2.3-8.4 QD1 ILE 100 - HB3 GLN 401 far 7 89 8 - 3.4-14.9 QD1 LEU 122 - HB3 GLU 125 far 4 38 10 - 4.3-8.7 QG2 ILE 100 - HB3 GLN 401 far 2 100 3 - 4.7-16.6 QD2 LEU 118 - HB3 GLN 401 far 2 87 3 - 3.8-18.5 QQG VAL 104 - HB3 GLN 401 far 2 71 3 - 4.1-16.6 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 4.9-10.5 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.1-6.7 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 5.4-10.5 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 5.4-8.6 QD1 LEU 122 - HB3 GLN 401 far 0 63 0 - 5.9-19.1 QD2 LEU 122 - HB3 GLN 401 far 0 60 0 - 5.9-18.8 QD1 ILE 100 - HB3 GLU 425 far 0 58 0 - 6.1-16.4 HB3 LEU 96 - HB3 GLN 401 far 0 76 0 - 6.8-19.8 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 6.9-11.4 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.2-11.2 QG2 ILE 100 - HB3 GLU 425 far 0 72 0 - 7.2-17.1 QD2 LEU 122 - HB3 GLU 425 far 0 36 0 - 7.9-20.7 QD1 LEU 122 - HB3 GLU 425 far 0 38 0 - 8.0-20.5 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 8.3-14.1 HB3 LEU 96 - HB3 GLU 125 far 0 48 0 - 8.9-15.8 QG1 VAL 88 - HB3 GLN 101 far 0 97 0 - 9.3-13.9 QD2 LEU 118 - HB3 GLU 425 far 0 57 0 - 9.6-23.3 Violated in 0 structures by 0.00 A. Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.92: QD1 LEU 96 + HB3 GLN 101 OK 92 99 93 100 1.8-5.0 3331/3.0=81, 4062/1.8=81, 3503/3.0=75, 4092/3.0=68...(31) QD1 LEU 96 - HB3 GLN 401 far 0 99 0 - 5.9-17.0 QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 8.7-12.7 Violated in 2 structures by 0.03 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.68: QD2 LEU 96 + HB3 GLN 101 OK 68 85 80 100 2.9-5.9 2.1/3513=93, 4060/1.8=84, ~3506=74, ~4062=74...(32) QD2 LEU 96 - HB3 GLN 401 far 8 85 10 - 4.7-15.1 QD2 LEU 96 - HB3 GLU 125 far 0 55 0 - 6.4-12.0 QD2 LEU 96 - HB3 GLU 425 far 0 55 0 - 9.6-18.0 Violated in 9 structures by 0.12 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 2.4-3.0 3.0=100 HA GLN 101 - HB3 GLN 401 far 0 99 0 - 7.3-22.3 HA GLN 101 - HB3 GLU 125 far 0 71 0 - 8.2-14.5 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): 3 out of 26 assignments used, quality = 0.98: QD1 ILE 100 + HB2 GLN 101 OK 79 89 90 100 2.4-5.2 2.1/3476=82, 3489/1134=55, 3488/3532=46, 631/6.4=29...(12) QQG VAL 104 + HB2 GLN 101 OK 69 71 98 100 3.1-4.5 3501/3.0=75, 4093/3.0=70, 3512/1.8=56, 3596/437=52...(14) HB3 LEU 96 + HB2 GLN 101 OK 66 76 88 100 1.6-5.4 3.1/3506=60, 3316=51, ~4096=51, 3.1/3507=46...(33) QD1 ILE 100 - HB2 GLN 401 far 11 89 13 - 3.3-13.7 QD2 LEU 122 - HB2 GLU 125 poor 11 44 25 - 2.9-8.0 QG2 ILE 100 - HB2 GLU 125 far 10 84 13 - 2.9-9.2 QD1 LEU 122 - HB2 GLU 125 far 3 46 8 - 4.3-9.7 QG2 ILE 100 - HB2 GLN 101 far 2 100 3 - 4.4-5.9 QD2 LEU 118 - HB2 GLN 401 far 2 87 3 - 3.7-17.2 QQG VAL 104 - HB2 GLN 401 far 2 71 3 - 3.2-15.3 QD1 LEU 122 - HB2 GLN 401 far 0 63 0 - 5.1-17.9 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 5.2-10.4 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 5.2-11.6 QG2 ILE 100 - HB2 GLN 401 far 0 100 0 - 5.3-15.4 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 5.5-8.7 QD2 LEU 122 - HB2 GLN 401 far 0 60 0 - 6.1-17.8 HB3 LEU 96 - HB2 GLN 401 far 0 76 0 - 6.1-18.1 QD2 LEU 118 - HB2 GLN 101 far 0 87 0 - 7.4-11.1 QD1 ILE 100 - HB2 GLU 425 far 0 69 0 - 7.4-17.6 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 7.8-12.2 QD2 LEU 122 - HB2 GLU 425 far 0 44 0 - 8.4-21.4 QG2 ILE 100 - HB2 GLU 425 far 0 84 0 - 8.4-18.0 QD1 LEU 122 - HB2 GLU 425 far 0 46 0 - 8.5-21.5 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 9.0-14.8 HB3 LEU 96 - HB2 GLU 125 far 0 57 0 - 9.4-17.4 QG1 VAL 88 - HB2 GLN 101 far 0 97 0 - 9.7-13.8 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 4 assignments used, quality = 0.00: HA PRO 97 + HG2 GLN 101 far 12 100 13 - 3.2-6.2 HA PRO 97 + HG2 GLN 401 far 2 100 3 - 4.3-22.0 HA PRO 97 + QG GLN 105 far 0 71 0 - 7.9-11.0 HA PRO 97 + QG GLN 405 far 0 71 0 - 8.2-23.8 Violated in 16 structures by 1.03 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 1 out of 9 assignments used, quality = 0.41: H LEU 96 + HA GLN 101 OK 41 97 43 100 4.3-6.5 462=96, 3.8/3509=75, 4.9/3331=70, 1183/656=64...(13) QD PHE 92 - HA GLN 101 far 15 99 15 - 5.1-7.6 HE22 GLN 59 - HA GLN 401 far 7 97 8 - 5.0-10.7 H LEU 96 - HA GLN 401 far 2 97 3 - 5.4-18.9 HE22 GLN 107 - HA GLN 401 far 2 73 3 - 5.0-25.4 HE22 GLN 107 - HA GLN 101 far 0 73 0 - 6.2-8.4 HE22 GLN 59 - HA GLN 101 far 0 97 0 - 7.1-15.4 QD PHE 92 - HA GLN 401 far 0 99 0 - 7.8-15.6 H PHE 50 - HA GLN 101 far 0 60 0 - 9.6-14.0 Violated in 11 structures by 0.40 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 3 assignments used, quality = 0.97: H ARG 103 + HA GLN 101 OK 97 100 98 100 3.5-4.5 244=97, 230/3.6=75, 486/738=60, 242/5.0=52...(14) H ILE 100 - HA GLN 101 far 2 99 3 - 4.7-4.9 H ILE 100 - HA GLN 401 far 0 99 0 - 8.2-20.8 Violated in 1 structures by 0.02 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 3.8-5.0 475=98, 1194/656=87, 3.5/4089=82, 1197/3.0=81...(14) HE21 GLN 59 - HA GLN 401 far 10 99 10 - 4.1-10.3 HE21 GLN 101 - HA GLN 401 far 0 100 0 - 6.0-21.0 H GLY 57 - HA GLN 401 far 0 99 0 - 6.2-13.3 H ALA 95 - HA GLN 101 far 0 97 0 - 6.3-8.8 H LEU 122 - HA GLN 101 far 0 81 0 - 6.6-10.4 HE21 GLN 59 - HA GLN 101 far 0 99 0 - 6.8-16.4 H GLY 57 - HA GLN 101 far 0 99 0 - 7.6-14.2 H LEU 122 - HA GLN 401 far 0 81 0 - 7.7-20.4 H ALA 95 - HA GLN 401 far 0 97 0 - 7.7-19.4 HE21 GLN 64 - HA GLN 401 far 0 63 0 - 9.1-17.3 Violated in 0 structures by 0.00 A. Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.9 2.9=100 H ALA 116 - HA GLN 401 far 0 100 0 - 5.6-17.1 H ALA 116 - HA GLN 101 far 0 100 0 - 5.9-10.6 H GLN 59 - HA GLN 401 far 0 93 0 - 6.4-12.0 H GLN 101 - HA GLN 401 far 0 99 0 - 7.6-20.8 H GLN 59 - HA GLN 101 far 0 93 0 - 7.8-12.5 H GLY 127 - HA GLN 101 far 0 93 0 - 9.0-18.9 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 4 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.3-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.1-7.3 H GLY 106 - HA GLN 401 far 0 96 0 - 8.7-26.9 H ALA 102 - HA GLN 401 far 0 100 0 - 9.8-23.3 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 = 0.88: H VAL 104 + HA GLN 101 OK 88 90 98 100 2.8-3.6 738=82, 3.2/3501=72, 486/244=49, 3576/3598=40...(12) H GLY 121 - HA GLN 401 far 0 90 0 - 6.3-19.1 H GLY 121 - HA GLN 101 far 0 90 0 - 7.0-12.1 H ARG 124 - HA GLN 101 far 0 83 0 - 8.0-12.3 H VAL 104 - HA GLN 401 far 0 90 0 - 8.3-23.0 Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.16 A increased from 4.59 A): 2 out of 7 assignments used, quality = 0.99: H ARG 103 + HB3 GLN 101 OK 94 99 95 100 4.4-5.3 458/1214=87, 244/3.0=82, 4102/3.0=62, 242/5.6=60...(8) H ILE 100 + HB3 GLN 101 OK 87 100 88 100 4.2-5.2 3532/1.8=92, 231/3531=91, 234/3513=56, 6.8=45...(15) H ILE 100 - HB3 GLU 125 far 2 72 3 - 5.3-13.0 H ARG 103 - HB3 GLU 125 far 0 70 0 - 5.7-13.2 H ARG 103 - HB3 GLN 401 far 0 99 0 - 8.1-24.9 H ILE 100 - HB3 GLN 401 far 0 100 0 - 8.4-21.9 H ILE 100 - HB3 GLU 425 far 0 72 0 - 8.6-22.1 Violated in 0 structures by 0.00 A. Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.0-3.4 1214=97, 3533/1.8=79, 457/3531=58, 4104/3.0=51...(16) H GLY 106 - HB3 GLN 401 far 0 83 0 - 5.8-27.8 H ALA 102 - HB3 GLU 125 far 0 71 0 - 6.2-14.9 H GLY 106 - HB3 GLN 101 far 0 83 0 - 6.9-8.8 H GLY 106 - HB3 GLU 125 far 0 53 0 - 9.4-16.4 H ALA 102 - HB3 GLU 425 far 0 71 0 - 10.0-25.8 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 9 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.4-3.4 1134/1.8=85, 4.0=80, 457/1214=49, 4109/3.0=42...(21) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.4-8.1 H GLN 59 - HB3 GLN 401 far 0 81 0 - 6.5-12.9 H GLN 101 - HB3 GLU 125 far 0 63 0 - 6.8-13.9 H ALA 116 - HB3 GLN 401 far 0 100 0 - 6.8-17.6 H GLY 127 - HB3 GLN 101 far 0 81 0 - 7.5-20.8 H ALA 116 - HB3 GLN 101 far 0 100 0 - 7.6-12.7 H GLN 101 - HB3 GLN 401 far 0 93 0 - 8.8-22.1 H GLN 59 - HB3 GLN 101 far 0 81 0 - 8.9-14.6 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.58 A increased from 4.07 A): 1 out of 7 assignments used, quality = 0.95: H ILE 100 + HB2 GLN 101 OK 95 100 95 100 3.7-4.6 454/1134=89, 3492/3476=59, 234/3506=44, 3495/6.4=32...(16) H ARG 103 - HB2 GLN 101 far 7 99 8 - 4.6-6.0 H ILE 100 - HB2 GLU 125 far 2 84 3 - 4.9-13.6 H ARG 103 - HB2 GLU 125 far 0 82 0 - 6.3-13.5 H ARG 103 - HB2 GLN 401 far 0 99 0 - 7.7-23.3 H ILE 100 - HB2 GLN 401 far 0 100 0 - 8.5-20.5 H ILE 100 - HB2 GLU 425 far 0 84 0 - 9.7-23.2 Violated in 2 structures by 0.05 A. Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 1 out of 8 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.3-3.9 1214/1.8=86, 4.4=77, 467/1134=67, 4104/3.0=41...(19) H ALA 102 - HB2 GLU 125 far 0 77 0 - 6.1-14.9 H GLY 106 - HB2 GLN 401 far 0 65 0 - 6.6-26.2 H GLY 106 - HB2 GLN 101 far 0 65 0 - 8.0-9.4 H LEU 62 - HB2 GLN 101 far 0 68 0 - 8.2-12.8 H GLY 106 - HB2 GLU 125 far 0 49 0 - 9.0-17.1 H ALA 102 - HB2 GLN 401 far 0 96 0 - 9.3-23.1 H LEU 62 - HB2 GLN 401 far 0 68 0 - 9.6-14.3 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 12 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 4 83 5 - 4.3-9.5 H GLY 121 + HB2 GLN 401 far 0 81 0 - 5.0-17.6 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.1-5.8 H VAL 104 + HB2 GLN 401 far 0 81 0 - 5.7-22.4 H GLY 121 + HB2 GLU 425 far 0 62 0 - 7.1-25.1 H GLY 121 + HB2 GLU 125 far 0 62 0 - 7.6-13.7 H GLY 128 + HB2 GLN 101 far 0 100 0 - 7.6-21.9 H ALA 115 + HB2 GLN 401 far 0 100 0 - 7.7-18.2 H VAL 104 + HB2 GLU 125 far 0 62 0 - 7.8-14.0 H ALA 115 + HB2 GLN 101 far 0 100 0 - 8.5-14.3 H GLY 121 + HB2 GLN 101 far 0 81 0 - 8.7-14.2 H GLN 91 + HB2 GLN 101 far 0 65 0 - 9.8-12.8 Violated in 19 structures by 0.95 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 9 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.1-2.6 1134=78, 3531/1.8=65, 231/3532=38, 4.9/437=35...(22) H GLY 127 - HB2 GLU 125 far 6 44 13 - 2.7-7.9 H GLN 59 - HB2 GLN 401 far 0 60 0 - 5.3-11.2 H GLN 101 - HB2 GLU 125 far 0 59 0 - 6.2-13.9 H ALA 116 - HB2 GLN 101 far 0 95 0 - 6.8-12.9 H ALA 116 - HB2 GLN 401 far 0 95 0 - 6.9-16.0 H GLN 59 - HB2 GLN 101 far 0 60 0 - 7.2-13.3 H GLN 101 - HB2 GLN 401 far 0 78 0 - 8.4-20.5 H GLY 127 - HB2 GLN 101 far 0 60 0 - 8.9-20.3 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 10 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 HZ2 TRP 72 - HA LEU 86 far 2 67 3 - 3.7-6.7 QE PHE 47 - HA LEU 86 far 2 63 3 - 3.4-8.3 H GLU 67 - HA LEU 386 far 0 33 0 - 6.2-13.4 H ILE 100 - HA ARG 103 far 0 100 0 - 6.8-8.2 HZ2 TRP 72 - HA LEU 386 far 0 67 0 - 7.1-16.0 H GLU 67 - HA LEU 86 far 0 33 0 - 9.2-12.0 H ILE 100 - HA ARG 403 far 0 100 0 - 9.3-24.6 QE PHE 47 - HA LEU 386 far 0 63 0 - 9.3-13.0 H TRP 72 - HA LEU 86 far 0 62 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 1 out of 9 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.3-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 6.4-12.6 H ARG 70 - HA LEU 86 far 0 62 0 - 6.8-9.0 H GLY 121 - HA ARG 403 far 0 99 0 - 8.1-24.7 H LEU 73 - HA LEU 86 far 0 54 0 - 8.3-10.0 H GLU 41 - HA LEU 86 far 0 63 0 - 8.4-12.3 H ALA 115 - HA LEU 86 far 0 38 0 - 8.7-13.5 H GLY 121 - HA ARG 103 far 0 99 0 - 8.7-13.1 H ARG 70 - HA LEU 386 far 0 62 0 - 9.8-12.0 Violated in 0 structures by 0.00 A. Peak 3539 from c13no.peaks (1.74, 1.74, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 103 + HG3 ARG 103 OK 100 100 - 100 HG3 ARG 123 + HG3 ARG 123 OK 95 95 - 100 Peak 3540 from c13no.peaks (1.92, 1.92, 31.19 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 ARG 103 + HB3 ARG 103 OK 100 100 - 100 QB ARG 46 + QB ARG 46 OK 59 59 - 100 HB2 ARG 124 + HB2 ARG 124 OK 33 33 - 100 Peak 3541 from c13no.peaks (4.18, 1.92, 31.19 ppm; 3.63 A): 1 out of 13 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 118 - HB3 ARG 403 far 0 97 0 - 4.3-24.8 HA ARG 103 - HB2 ARG 124 far 0 46 0 - 5.2-15.7 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 5.9-9.5 HA PRO 98 - HB3 ARG 403 far 0 81 0 - 6.1-26.8 HA PRO 98 - HB2 ARG 424 far 0 31 0 - 7.4-25.6 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.6-10.0 HA GLU 67 - QB ARG 346 far 0 29 0 - 7.7-16.4 HA GLU 67 - QB ARG 46 far 0 29 0 - 7.9-10.3 HA2 GLY 57 - HB2 ARG 124 far 0 25 0 - 8.8-16.7 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.9-13.1 HA PRO 98 - HB2 ARG 124 far 0 31 0 - 9.6-17.5 HA2 GLY 57 - HB3 ARG 403 far 0 68 0 - 9.8-18.5 Violated in 0 structures by 0.00 A. Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 3 out of 12 assignments used, quality = 0.89: QD1 LEU 122 + HB2 ARG 103 OK 71 85 90 93 1.8-4.8 3556/1.8=36, 4007/3.3=32, 3994/3568=24, ~4008=19...(19) QD2 LEU 122 + HB2 ARG 103 OK 38 83 53 88 1.6-5.3 4008/3.3=29, 3556/1.8=23, ~3556=22, ~4007=20...(17) QQG VAL 104 + HB2 ARG 103 OK 37 90 45 91 2.9-4.7 3.2/3569=38, 5.2=25, 3583/3568=24, 5.8/448=19...(14) QG2 ILE 100 - HB2 ARG 103 far 5 96 5 - 3.0-5.6 QD2 LEU 118 - HB2 ARG 403 far 0 65 0 - 4.0-21.0 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.3-7.2 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 5.7-9.2 QD1 LEU 122 - HB2 ARG 403 far 0 85 0 - 6.5-20.0 QD1 ILE 100 - HB2 ARG 403 far 0 99 0 - 8.0-14.9 QD2 LEU 122 - HB2 ARG 403 far 0 83 0 - 8.0-20.2 QQG VAL 104 - HB2 ARG 403 far 0 90 0 - 8.3-17.8 QG2 ILE 100 - HB2 ARG 403 far 0 96 0 - 8.5-16.5 Violated in 1 structures by 0.02 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.88 A increased from 3.45 A): 1 out of 14 assignments used, quality = 0.97: HA ARG 103 + HG3 ARG 103 OK 97 100 98 100 2.4-4.0 3.9=97, 3552/2.5=65, 3.0/3562=55, ~448=46...(16) HA PRO 98 - HG3 ARG 423 far 2 76 3 - 2.2-19.6 HA2 GLY 57 - HG3 ARG 123 far 0 64 0 - 4.8-12.0 HA2 GLY 57 - HG3 ARG 423 far 0 64 0 - 5.0-13.8 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 5.4-9.8 HA PRO 98 - HG3 ARG 403 far 0 81 0 - 5.5-27.1 HA LEU 118 - HG3 ARG 403 far 0 97 0 - 5.8-24.5 HA LEU 118 - HG3 ARG 103 far 0 97 0 - 5.9-11.2 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 7.7-10.7 HA ARG 103 - HG3 ARG 123 far 0 98 0 - 8.1-15.2 HA PRO 98 - HG3 ARG 123 far 0 76 0 - 8.7-16.2 HA2 GLY 57 - HG3 ARG 103 far 0 68 0 - 9.1-18.3 HA2 GLY 57 - HG3 ARG 403 far 0 68 0 - 9.3-16.7 HA ARG 103 - HG3 ARG 423 far 0 98 0 - 9.8-23.4 Violated in 1 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.92 A increased from 3.48 A): 2 out of 19 assignments used, quality = 1.00: HA ARG 103 + HG2 ARG 103 OK 100 100 100 100 2.4-4.0 3.9=100 HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.6-4.0 3.7=100 HA PRO 98 - HG2 ARG 423 far 6 74 8 - 3.3-19.3 HA2 GLY 57 - HG2 ARG 123 far 2 62 3 - 4.1-11.8 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 5.2-8.8 HA2 GLY 57 - HG2 ARG 423 far 0 62 0 - 5.3-14.0 HA LEU 86 - HG LEU 386 far 0 62 0 - 5.8-17.6 HA GLU 67 - HG LEU 386 far 0 31 0 - 6.0-15.5 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.4-12.4 HA LEU 118 - HG2 ARG 403 far 0 97 0 - 6.5-24.8 HA PRO 98 - HG2 ARG 403 far 0 81 0 - 6.9-26.3 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 7.1-9.8 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 8.4-13.8 HA PRO 98 - HG2 ARG 123 far 0 74 0 - 8.7-14.7 HA3 GLY 39 - HG LEU 86 far 0 32 0 - 9.3-14.4 HA2 GLY 57 - HG2 ARG 103 far 0 68 0 - 9.3-17.7 HA GLU 67 - HG LEU 86 far 0 31 0 - 9.4-13.7 HA LEU 118 - HG2 ARG 423 far 0 92 0 - 9.4-19.8 HA2 GLY 57 - HG2 ARG 403 far 0 68 0 - 9.6-16.4 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.95 A increased from 3.16 A): 2 out of 15 assignments used, quality = 0.83: QD2 LEU 122 + QD ARG 103 OK 60 63 98 98 2.2-4.1 2.1/4007=70, 4008=55, ~3556=20, 3556/3.3=19...(16) QD1 LEU 122 + QD ARG 103 OK 58 65 90 99 1.8-4.3 2.1/4008=65, 4007=65, 3543/3.3=30, 3556/3.3=30...(20) QQG VAL 104 - QD ARG 103 far 7 73 10 - 2.3-6.0 QG2 ILE 100 - QD ARG 103 far 5 100 5 - 2.1-6.4 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 4.7-8.3 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 5.1-9.1 QD2 LEU 118 - QD ARG 403 far 0 85 0 - 5.7-21.0 QD1 ILE 100 - QD ARG 403 far 0 90 0 - 6.6-15.0 QG2 ILE 100 - QD ARG 403 far 0 100 0 - 7.3-16.4 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 7.9-11.7 QD1 LEU 122 - QD ARG 403 far 0 65 0 - 8.2-20.3 QQG VAL 104 - QD ARG 403 far 0 73 0 - 9.2-17.6 QD2 LEU 122 - QD ARG 403 far 0 63 0 - 9.4-19.6 QD2 LEU 86 - QD ARG 46 far 0 96 0 - 9.4-13.4 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 10.0-12.5 Violated in 0 structures by 0.00 A. Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 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 123 far 1 52 3 - 3.5-8.9 QD ARG 124 - HG2 ARG 423 far 0 52 0 - 4.3-20.8 HA LEU 73 - HG LEU 86 far 0 53 0 - 4.8-8.7 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 4.8-13.1 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 5.1-11.1 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 5.2-9.9 HD2 ARG 70 - HG LEU 86 far 0 42 0 - 5.4-13.2 HD2 ARG 70 - HG LEU 386 far 0 42 0 - 6.0-13.5 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 7.3-9.8 HA LEU 73 - HG LEU 386 far 0 53 0 - 8.0-16.6 HD3 PRO 97 - HG2 ARG 423 far 0 86 0 - 8.3-13.0 HB2 PHE 47 - HG LEU 86 far 0 44 0 - 9.3-15.1 QD ARG 103 - HG2 ARG 423 far 0 94 0 - 9.5-19.9 QD ARG 124 - HG2 ARG 403 far 0 57 0 - 9.7-24.8 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 16 assignments used, quality = 0.91: HA ILE 100 + HG2 ARG 103 OK 91 97 98 96 2.1-3.9 3549/1.8=65, 3455/2.9=56, 421=38, 3461/2.5=28...(9) HA ILE 100 - HG2 ARG 123 far 7 92 8 - 3.5-10.6 QA GLY 121 - HG2 ARG 123 far 0 67 0 - 4.5-7.2 QA GLY 121 - HG2 ARG 423 far 0 67 0 - 5.3-17.2 HB3 SER 79 - HG LEU 86 far 0 65 0 - 5.6-12.0 QA GLY 121 - HG2 ARG 403 far 0 73 0 - 5.8-21.9 HB3 SER 111 - HG LEU 86 far 0 63 0 - 6.4-14.7 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 6.9-9.4 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.0-12.1 HA ILE 100 - HG2 ARG 423 far 0 92 0 - 7.2-17.1 HD2 PRO 75 - HG LEU 86 far 0 65 0 - 8.8-13.0 HD2 PRO 75 - HG LEU 386 far 0 65 0 - 8.9-13.1 HA PRO 112 - HG LEU 86 far 0 46 0 - 9.0-14.5 HB3 SER 79 - HG LEU 386 far 0 65 0 - 9.2-20.2 HB3 SER 111 - HG LEU 386 far 0 63 0 - 9.6-23.6 HA GLN 71 - HG LEU 386 far 0 44 0 - 9.9-16.2 Violated in 4 structures by 0.05 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.46 A increased from 4.19 A): 1 out of 3 assignments used, quality = 0.91: HA ILE 100 + HG3 ARG 103 OK 91 100 93 99 2.4-4.9 3548/1.8=85, 3455/2.9=68, 3461/2.5=36, 4005/4036=23...(8) HA ILE 100 - HG3 ARG 123 far 7 98 8 - 4.1-12.3 HA ILE 100 - HG3 ARG 423 far 0 98 0 - 8.0-17.5 Violated in 3 structures by 0.07 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 11 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 - 3.6-9.3 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 4.1-13.3 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 4.2-12.0 QD ARG 124 - HG3 ARG 423 far 0 54 0 - 4.6-20.1 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 5.7-11.1 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 7.8-10.3 HD3 PRO 97 - HG3 ARG 423 far 0 88 0 - 8.1-14.0 HD3 PRO 97 - HG3 ARG 403 far 0 92 0 - 8.6-20.9 QD ARG 103 - HG3 ARG 423 far 0 96 0 - 9.5-19.7 QD ARG 124 - HG3 ARG 403 far 0 57 0 - 9.7-24.0 Violated in 0 structures by 0.00 A. Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.63 A increased from 3.42 A): 1 out of 4 assignments used, quality = 0.56: HA ARG 46 + QD ARG 46 OK 56 61 100 93 2.0-3.5 4.4=56, 2.9/661=51, ~664=33, ~1961=28...(6) HA ILE 100 - QD ARG 103 far 12 100 13 - 2.3-5.6 HA GLN 71 - QD ARG 46 far 0 55 0 - 7.9-11.9 HA ILE 100 - QD ARG 403 far 0 100 0 - 8.3-21.9 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 = 0.96: HA ARG 103 + QD ARG 103 OK 96 99 98 100 1.9-4.0 445=85, 3544/2.5=58, 3.0/3560=45, 3545/2.5=35...(15) HA GLU 99 - QD ARG 103 far 0 76 0 - 4.1-8.1 HA LEU 118 - QD ARG 103 far 0 87 0 - 4.8-9.6 HA GLU 99 - QD ARG 403 far 0 76 0 - 5.1-24.2 HA PRO 98 - QD ARG 403 far 0 95 0 - 5.4-24.7 HA LEU 118 - QD ARG 403 far 0 87 0 - 6.1-23.8 HA PRO 98 - QD ARG 103 far 0 95 0 - 6.2-9.6 Violated in 1 structures by 0.03 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 4.10 A increased from 3.28 A): 4 out of 26 assignments used, quality = 0.93: QG2 ILE 100 + HG3 ARG 123 OK 62 98 68 95 2.0-7.9 4039/2.5=78, ~2729=30, 625/1.8=25, ~4026=21...(8) QD1 LEU 122 + HG3 ARG 103 OK 58 65 90 99 1.8-4.6 4007/2.5=45, ~4008=40, 3543/2.9=35, 3556/2.9=35...(20) QD2 LEU 122 + HG3 ARG 103 OK 42 63 70 96 1.8-5.4 ~4007=42, 4008/2.5=40, ~3556=24, 3556/2.9=22...(15) QG2 ILE 100 + HG3 ARG 103 OK 24 100 28 86 3.3-6.0 422/3549=53, ~3548=38, ~3455=26, ~421=18...(6) QD1 ILE 100 - HG3 ARG 123 far 15 86 18 - 2.8-7.6 QQG VAL 104 - HG3 ARG 103 far 9 73 13 - 2.1-6.3 QD2 LEU 122 - HG3 ARG 123 far 7 59 13 - 3.1-8.3 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 5.2-8.1 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 5.5-7.7 QD1 ILE 100 - HG3 ARG 423 far 0 86 0 - 5.8-11.3 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 5.9-12.7 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 5.9-9.5 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.9-9.9 QD2 LEU 118 - HG3 ARG 403 far 0 85 0 - 6.0-22.1 QD2 LEU 122 - HG3 ARG 423 far 0 59 0 - 6.5-14.6 QG2 ILE 100 - HG3 ARG 423 far 0 98 0 - 6.8-12.2 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 7.0-11.7 QD1 LEU 122 - HG3 ARG 403 far 0 65 0 - 7.2-20.8 QQG VAL 104 - HG3 ARG 423 far 0 69 0 - 7.6-14.6 QD1 ILE 100 - HG3 ARG 403 far 0 90 0 - 7.7-16.4 QD1 LEU 122 - HG3 ARG 423 far 0 61 0 - 7.9-16.6 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.6-11.9 QD2 LEU 122 - HG3 ARG 403 far 0 63 0 - 8.6-20.0 HB3 LEU 96 - HG3 ARG 423 far 0 69 0 - 8.7-15.3 QG2 ILE 100 - HG3 ARG 403 far 0 100 0 - 8.8-17.5 QQG VAL 104 - HG3 ARG 403 far 0 73 0 - 9.7-19.0 Violated in 1 structures by 0.00 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 4 out of 28 assignments used, quality = 0.87: QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG2 ARG 123 OK 32 78 53 78 1.8-6.5 4039/2.5=49, 625=19, ~2729=15, 3554/1.8=11...(8) QD1 LEU 122 + HG2 ARG 103 OK 31 96 35 93 1.9-5.7 4007/2.5=37, 4005/3548=26, 3556/2.9=24, 3543/448=24...(17) QD2 LEU 122 + HG2 ARG 103 OK 30 95 38 85 1.7-5.8 4008/2.5=33, ~4007=22, 3556/2.9=15, 4036/1.8=13...(13) QD1 ILE 100 - HG2 ARG 123 far 12 97 13 - 2.4-6.3 QD2 LEU 122 - HG2 ARG 123 far 9 89 10 - 2.4-7.8 QQG VAL 104 - HG2 ARG 103 far 7 98 8 - 1.9-6.0 QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 3.5-5.6 QD2 LEU 86 - HG LEU 386 far 0 61 0 - 4.3-13.8 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.9-7.7 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 5.1-7.4 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 5.8-10.6 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.1-9.2 QG2 ILE 100 - HG2 ARG 423 far 0 78 0 - 6.5-11.8 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 6.6-9.2 QG1 VAL 88 - HG LEU 386 far 0 37 0 - 6.7-13.2 QD2 LEU 122 - HG2 ARG 423 far 0 89 0 - 7.2-14.9 QQG VAL 104 - HG2 ARG 423 far 0 93 0 - 7.4-14.4 QD1 LEU 122 - HG2 ARG 403 far 0 96 0 - 7.6-21.0 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 8.7-11.3 QD1 LEU 122 - HG2 ARG 423 far 0 90 0 - 8.8-16.7 QD1 ILE 100 - HG2 ARG 403 far 0 100 0 - 8.8-15.4 QD2 LEU 122 - HG2 ARG 403 far 0 95 0 - 9.4-20.3 QG1 VAL 77 - HG LEU 86 far 0 44 0 - 9.4-12.2 QG2 ILE 100 - HG2 ARG 403 far 0 85 0 - 9.4-16.7 QQG VAL 104 - HG2 ARG 403 far 0 98 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.66 A increased from 3.45 A): 2 out of 21 assignments used, quality = 0.94: QD1 LEU 122 + HB3 ARG 103 OK 86 96 93 97 1.6-3.9 4007/3.3=45, 3543/1.8=39, 3994/3566=34, ~4008=24...(20) QD2 LEU 122 + HB3 ARG 103 OK 56 95 63 94 1.8-6.0 4008/3.3=41, ~4007=26, ~3543=24, 3543/1.8=21...(17) QQG VAL 104 - HB3 ARG 103 far 2 98 3 - 3.0-5.4 QG2 ILE 100 - HB3 ARG 103 far 2 85 3 - 3.7-6.8 QD2 LEU 122 - HB2 ARG 124 far 1 40 3 - 3.8-7.6 QG2 ILE 100 - HB2 ARG 124 far 1 33 3 - 3.9-7.9 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.7-9.0 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 5.8-8.6 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 6.3-9.8 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 7.0-11.8 QD1 LEU 122 - HB3 ARG 403 far 0 96 0 - 7.8-21.2 QD1 ILE 100 - HB2 ARG 424 far 0 46 0 - 7.9-14.9 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 8.2-10.8 QG2 ILE 100 - HB2 ARG 424 far 0 33 0 - 8.5-16.2 QD2 LEU 86 - QB ARG 46 far 0 58 0 - 8.8-13.0 QD2 LEU 122 - HB3 ARG 403 far 0 95 0 - 9.0-21.4 QD1 ILE 100 - HB3 ARG 403 far 0 100 0 - 9.3-16.1 QQG VAL 104 - HB3 ARG 403 far 0 98 0 - 9.4-19.0 QG1 VAL 88 - QB ARG 346 far 0 35 0 - 9.5-13.0 QD2 LEU 122 - HB2 ARG 424 far 0 40 0 - 9.6-18.7 QG2 ILE 100 - HB3 ARG 403 far 0 85 0 - 9.8-17.6 Violated in 2 structures by 0.11 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 2 out of 10 assignments used, quality = 0.83: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.7-3.0 2.9=100 HB3 LEU 89 + HA LEU 86 OK 43 68 78 82 1.8-4.1 1886=52, 1.8/1888=32, 1146/408=32, 1131/3088=14 HB3 LEU 86 - HA LEU 386 far 0 69 0 - 5.3-16.0 HB3 LEU 89 - HA LEU 386 far 0 68 0 - 5.9-16.3 HB3 LEU 62 - HA LEU 386 far 0 45 0 - 6.8-13.8 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 6.8-10.0 HB3 LEU 62 - HA LEU 86 far 0 45 0 - 7.8-10.8 HB3 LEU 65 - HA LEU 386 far 0 62 0 - 8.4-13.3 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 7 assignments used, quality = 0.99: QB ALA 102 + HA ARG 103 OK 99 100 100 99 3.6-3.9 242/3.0=80, 5.1=54, ~230=32, ~458=32...(11) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.4-9.6 HB3 LEU 118 - HA ARG 403 far 0 85 0 - 6.9-27.5 QB ALA 55 - HA ARG 403 far 0 93 0 - 7.3-18.6 QB ALA 102 - HA ARG 403 far 0 100 0 - 8.1-25.1 Violated in 0 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.88 A increased from 3.10 A): 2 out of 18 assignments used, quality = 0.84: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 2.0-3.8 827=99, 2.1/825=67, 3077/3.0=63, 1105/3.6=48...(13) QD1 LEU 122 + HA ARG 103 OK 48 85 60 94 2.7-6.1 4007/3552=40, 3994/3.0=39, 3556/3.0=37, 3543/3.0=33...(15) QD2 LEU 122 - HA ARG 103 poor 17 83 20 - 3.3-7.4 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.3-4.9 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 4.6-6.6 QG1 VAL 88 - HA LEU 386 far 0 52 0 - 4.9-11.0 QD2 LEU 118 - HA ARG 403 far 0 65 0 - 5.1-23.2 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.4-7.7 QD2 LEU 86 - HA LEU 386 far 0 69 0 - 5.7-13.2 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.4-9.0 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.3-10.2 QD1 LEU 122 - HA ARG 403 far 0 85 0 - 8.6-22.4 QQG VAL 104 - HA LEU 86 far 0 57 0 - 9.4-12.7 QD2 LEU 118 - HA LEU 86 far 0 38 0 - 9.5-15.3 QQG VAL 104 - HA ARG 403 far 0 90 0 - 9.6-19.7 QD1 ILE 100 - HA ARG 403 far 0 99 0 - 9.9-17.3 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 2.6-4.5 235/2.5=93, 3.0/3552=77, 3562/2.5=73, 3568/3.3=70...(19) H ILE 100 - QD ARG 103 far 2 100 3 - 4.6-7.7 H ILE 100 - QD ARG 403 far 0 100 0 - 6.0-21.2 QE PHE 47 - QD ARG 46 far 0 97 0 - 6.5-8.7 H GLU 67 - QD ARG 46 far 0 75 0 - 8.3-12.7 H GLU 67 - QD ARG 346 far 0 75 0 - 8.6-18.0 H TRP 72 - QD ARG 46 far 0 75 0 - 8.6-11.9 H ARG 103 - QD ARG 403 far 0 97 0 - 9.4-24.9 Violated in 1 structures by 0.01 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 5.27 A increased from 4.44 A): 1 out of 7 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 3.1-5.1 729=91, 3.6/3552=85, 3569/3.3=84, 486/3560=77...(11) H ARG 124 - QD ARG 103 poor 12 71 33 52 2.5-9.3 7.7/4007=31, 7.7/4008=30 H GLY 121 - QD ARG 403 far 0 97 0 - 6.5-22.5 H GLY 121 - QD ARG 103 far 0 97 0 - 6.5-10.3 H GLU 41 - QD ARG 46 far 0 88 0 - 7.9-9.1 H ARG 70 - QD ARG 46 far 0 87 0 - 9.0-12.1 H LEU 73 - QD ARG 46 far 0 87 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 4.08 A increased from 3.84 A): 1 out of 7 assignments used, quality = 0.83: H ARG 103 + HG3 ARG 103 OK 83 85 98 100 1.9-4.3 235/1.8=90, 3.0/3544=64, 1963/2.5=56, 5.0=55...(20) H ILE 100 - HG3 ARG 103 far 0 93 0 - 4.7-7.2 H ILE 100 - HG3 ARG 123 far 0 89 0 - 4.9-12.7 H ILE 100 - HG3 ARG 423 far 0 89 0 - 6.8-16.2 H ARG 103 - HG3 ARG 123 far 0 81 0 - 7.1-14.4 H ILE 100 - HG3 ARG 403 far 0 93 0 - 7.2-23.2 H ARG 103 - HG3 ARG 423 far 0 81 0 - 7.7-20.9 Violated in 1 structures by 0.02 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.85 A increased from 4.09 A): 1 out of 7 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 3.0-5.0 1301/1.8=97, 5.0=92, 3.0/1232=83, 612/2.5=74...(17) H ARG 123 - HG3 ARG 103 poor 8 97 25 35 3.3-10.4 5.1/4036=22, 5.1/4036=16 H ARG 123 - HG3 ARG 423 far 0 93 0 - 6.5-17.6 H LEU 118 - HG3 ARG 103 far 0 87 0 - 6.7-12.5 H LEU 118 - HG3 ARG 123 far 0 83 0 - 8.0-11.8 H LEU 118 - HG3 ARG 403 far 0 87 0 - 8.4-23.6 H ARG 123 - HG3 ARG 403 far 0 97 0 - 8.6-22.7 Violated in 2 structures by 0.02 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 2 out of 14 assignments used, quality = 0.89: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 1.8-3.6 235=84, 3562/1.8=72, 4.0/448=64, 1963/2.5=53...(18) HZ2 TRP 72 + HG LEU 86 OK 27 60 48 97 2.1-6.7 193/2.1=44, 3081/2.1=36, 191/3.0=33, 138/3.7=33...(15) HH2 TRP 72 - HG LEU 86 far 8 44 18 - 3.2-8.7 HH2 TRP 72 - HG LEU 386 far 1 44 3 - 3.8-14.7 HZ2 TRP 72 - HG LEU 386 far 0 60 0 - 4.3-17.1 H ILE 100 - HG2 ARG 103 far 0 93 0 - 4.5-6.3 H ILE 100 - HG2 ARG 123 far 0 87 0 - 4.5-11.0 QE PHE 47 - HG LEU 86 far 0 63 0 - 4.9-9.6 H ILE 100 - HG2 ARG 423 far 0 87 0 - 5.9-15.9 H ARG 103 - HG2 ARG 123 far 0 78 0 - 7.2-12.8 H GLU 67 - HG LEU 386 far 0 58 0 - 7.4-14.6 H ARG 103 - HG2 ARG 423 far 0 78 0 - 8.2-20.1 H ILE 100 - HG2 ARG 403 far 0 93 0 - 8.7-22.2 QE PHE 47 - HG LEU 386 far 0 63 0 - 8.9-14.2 Violated in 0 structures by 0.00 A. Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 4.45 A increased from 3.95 A): 1 out of 8 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 1.9-4.3 1301=95, 3.0/4034=74, 4043/1.8=69, 1300/2.5=64...(16) H ARG 123 - HG2 ARG 103 far 7 97 8 - 4.7-12.0 H ARG 123 - HG2 ARG 423 far 0 91 0 - 5.1-17.2 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.8-13.6 H LEU 118 - HG2 ARG 123 far 0 80 0 - 7.6-11.0 H LEU 118 - HG2 ARG 403 far 0 87 0 - 9.0-23.8 H GLU 114 - HG LEU 86 far 0 56 0 - 9.5-16.8 H ARG 123 - HG2 ARG 403 far 0 97 0 - 10.0-22.8 Violated in 4 structures by 0.04 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 13 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 3.1-3.6 4.0=78, 3568/1.8=76, 239/3.0=69, 235/2.9=68...(20) QE PHE 47 - QB ARG 46 far 0 56 0 - 5.1-7.7 H ARG 103 - HB2 ARG 124 far 0 46 0 - 5.3-14.7 H ILE 100 - HB3 ARG 103 far 0 100 0 - 6.2-8.1 H ILE 100 - HB2 ARG 124 far 0 45 0 - 6.3-12.7 H GLU 67 - QB ARG 46 far 0 29 0 - 6.7-10.0 H GLU 67 - QB ARG 346 far 0 29 0 - 7.6-16.3 QE PHE 47 - QB ARG 346 far 0 56 0 - 8.1-16.4 H ILE 100 - HB3 ARG 403 far 0 100 0 - 8.2-23.2 H TRP 72 - QB ARG 46 far 0 55 0 - 8.4-10.9 HZ2 TRP 72 - QB ARG 346 far 0 59 0 - 8.4-17.3 H ILE 100 - HB2 ARG 424 far 0 45 0 - 8.8-21.7 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 9.2-11.2 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 = 0.95: H VAL 104 + HB3 ARG 103 OK 94 97 98 99 2.4-4.1 3569/1.8=75, 4.7=62, 486/3566=59, 729/3.3=34...(13) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.2-3.9 4.0=95, 1338/1.8=57, ~573=33, 5.0/4051=30...(10) H ARG 124 - HB3 ARG 103 far 0 71 0 - 4.5-10.6 H GLY 121 - HB3 ARG 403 far 0 97 0 - 5.6-23.5 H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.8-10.6 H VAL 104 - HB2 ARG 124 far 0 41 0 - 6.2-14.8 H GLY 121 - HB3 ARG 103 far 0 97 0 - 6.3-10.5 H ARG 70 - QB ARG 46 far 0 52 0 - 7.7-10.3 H GLU 41 - QB ARG 46 far 0 53 0 - 8.6-10.2 H ARG 124 - HB2 ARG 424 far 0 26 0 - 9.1-23.3 H LEU 73 - QB ARG 46 far 0 52 0 - 9.4-11.8 H GLY 121 - HB2 ARG 424 far 0 41 0 - 9.7-23.8 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 4 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-2.8 4.0=72, 3566/1.8=70, 239/3.0=66, 235/2.9=65...(21) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.5-6.5 H ILE 100 - HB2 ARG 403 far 0 100 0 - 6.6-21.8 H ARG 103 - HB2 ARG 403 far 0 100 0 - 9.6-25.3 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 = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 99 2.1-3.4 4.7=63, 486/3568=61, 3567/1.8=59, 4.8/448=48...(13) H ARG 124 - HB2 ARG 103 far 0 71 0 - 4.4-10.0 H GLY 121 - HB2 ARG 403 far 0 97 0 - 5.5-22.0 H GLY 121 - HB2 ARG 103 far 0 97 0 - 6.1-11.6 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 7 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.6-4.9 5.3=78, 3.0/3572=57, ~486=49, ~3583=45...(16) HA LEU 118 - HA VAL 104 poor 18 73 25 - 4.1-7.9 HA PRO 98 - HA VAL 404 far 2 99 3 - 2.2-25.2 HA LEU 118 - HA VAL 404 far 0 73 0 - 5.5-23.7 HA GLU 99 - HA VAL 404 far 0 89 0 - 6.8-25.6 HA PRO 98 - HA VAL 104 far 0 99 0 - 8.4-10.5 HA GLU 99 - HA VAL 104 far 0 89 0 - 8.8-11.1 Violated in 1 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-3.8 488=100, 1.7/489=97, 2.3/3588=88, 3919/3941=64...(13) HZ PHE 92 - HA VAL 104 far 0 99 0 - 6.4-11.0 QD PHE 92 - HA VAL 104 far 0 87 0 - 6.7-8.7 HE22 GLN 64 - HA VAL 404 far 0 60 0 - 7.5-23.0 HE22 GLN 59 - HA VAL 104 far 0 93 0 - 8.4-16.6 HE22 GLN 59 - HA VAL 404 far 0 93 0 - 8.6-14.3 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 4 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 4.9-5.3 486/3.0=99, 3583/2.3=90, 3.0/3570=80, 495/3.6=76...(13) H ILE 100 - HA VAL 404 far 0 100 0 - 6.1-22.2 H ARG 103 - HA VAL 404 far 0 97 0 - 8.1-25.8 H ILE 100 - HA VAL 104 far 0 100 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-3.2 489=100, 1.7/488=81, 2.3/3588=69, 1240/2.3=45...(15) H GLN 107 + HA VAL 104 OK 80 81 100 99 2.8-4.2 528=68, 1235/2.3=60, 4.4/3588=47, 509/3.6=40...(10) H SER 111 - HA VAL 104 far 0 60 0 - 8.0-11.4 Violated in 0 structures by 0.00 A. Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 1 out of 5 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.7-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 6.2-9.9 H ARG 124 - HA VAL 104 far 0 71 0 - 7.2-12.8 H GLY 121 - HA VAL 404 far 0 97 0 - 7.9-22.2 H VAL 104 - HA VAL 404 far 0 97 0 - 9.8-25.3 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 3.4-3.6 3.6=100 H GLN 105 - HA VAL 404 far 0 100 0 - 9.4-27.2 H GLU 60 - HA VAL 404 far 0 100 0 - 9.8-15.3 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 = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.1-3.6 728=95, 726/1.9=71, 494/3577=43, 738/3598=29...(10) H VAL 104 - HB3 PRO 398 far 2 68 3 - 3.0-26.9 H GLY 121 - HB3 PRO 398 far 0 68 0 - 4.1-21.7 H ARG 124 - HB3 PRO 398 far 0 45 0 - 5.1-24.8 H GLY 121 - HB VAL 104 far 0 97 0 - 5.5-9.3 H ARG 124 - HB VAL 104 far 0 71 0 - 7.1-12.9 H GLY 121 - HB VAL 404 far 0 97 0 - 7.4-20.7 H VAL 104 - HB3 PRO 98 far 0 68 0 - 7.5-10.1 Violated in 1 structures by 0.00 A. Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 4.18 A increased from 3.94 A): 1 out of 5 assignments used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 2.3-4.2 1219/1.9=93, 4.4=84, 637/728=69, ~3601=45...(14) H GLN 105 - HB3 PRO 398 far 0 74 0 - 4.6-29.0 H GLN 105 - HB3 PRO 98 far 0 74 0 - 7.5-10.3 H GLU 60 - HB VAL 404 far 0 100 0 - 8.6-12.8 H GLN 105 - HB VAL 404 far 0 100 0 - 9.8-25.7 Violated in 3 structures by 0.01 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 1 out of 10 assignments used, quality = 0.21: HA LEU 118 + QQG VAL 104 OK 21 73 33 87 3.4-6.2 3.0/3593=69, ~3586=24, 3.0/3595=22, 3.0/1302=12...(8) HA PRO 98 - QQG VAL 404 far 2 99 3 - 3.1-17.8 HA LEU 118 - QQG VAL 404 far 2 73 3 - 1.9-16.1 HA ARG 103 - QQG VAL 104 far 0 93 0 - 4.3-4.9 HA PRO 98 - QQG VAL 104 far 0 99 0 - 4.9-6.6 HA GLU 99 - QQG VAL 104 far 0 89 0 - 5.8-8.0 HA GLU 99 - QQG VAL 404 far 0 89 0 - 6.4-18.4 HA PHE 50 - QQG VAL 104 far 0 65 0 - 8.9-11.5 HA LEU 86 - QQG VAL 104 far 0 78 0 - 9.4-12.7 HA ARG 103 - QQG VAL 404 far 0 93 0 - 9.6-19.7 Violated in 19 structures by 0.99 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 5.00 A increased from 4.71 A): 3 out of 8 assignments used, quality = 0.96: QD PHE 92 + QQG VAL 104 OK 79 98 83 98 3.0-5.1 2.2/3580=76, 148/3591=67, 153/3592=45, 1687/1681=42 HE22 GLN 107 + QQG VAL 104 OK 65 65 100 100 2.6-4.9 ~489=64, 488/2.3=56, ~3588=54, 1.7/3584=40...(12) H LEU 96 + QQG VAL 104 OK 44 99 45 99 3.7-6.5 1188/3591=70, 462/3501=61, 1189/3592=58, 1183/3596=54...(7) H LEU 96 - QQG VAL 404 far 5 99 5 - 3.6-14.0 HE22 GLN 59 - QQG VAL 104 far 2 95 3 - 5.3-10.8 HE22 GLN 59 - QQG VAL 404 lone 0 95 23 1 4.5-8.9 HE22 GLN 107 - QQG VAL 404 far 0 65 0 - 7.3-19.5 QD PHE 92 - QQG VAL 404 far 0 98 0 - 7.4-11.6 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 95 97 2.0-5.4 165/3591=84, 167/3592=56, 1688/1681=41, 2.2/3579=31 QE PHE 92 - QQG VAL 404 far 0 100 0 - 6.0-10.8 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 6.2-13.4 QD PHE 50 - QQG VAL 104 far 0 60 0 - 7.3-9.4 QD PHE 50 - QQG VAL 404 far 0 60 0 - 7.6-12.2 HD2 HIS 51 - QQG VAL 404 far 0 90 0 - 9.1-15.5 Violated in 1 structures by 0.02 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.6-3.1 3.5=100 H GLU 60 - QQG VAL 404 far 0 100 0 - 5.7-9.3 H GLN 105 - QQG VAL 404 far 0 100 0 - 7.8-18.7 H GLU 60 - QQG VAL 104 far 0 100 0 - 8.0-10.3 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 7 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.6-2.8 3.2=100 H ALA 115 - QQG VAL 104 far 2 81 3 - 3.5-6.9 H GLY 121 - QQG VAL 404 far 0 100 0 - 4.0-15.5 H GLY 121 - QQG VAL 104 far 0 100 0 - 4.9-6.7 H ALA 115 - QQG VAL 404 far 0 81 0 - 5.0-15.0 H GLY 128 - QQG VAL 104 far 0 63 0 - 7.5-15.4 H VAL 104 - QQG VAL 404 far 0 100 0 - 8.4-17.3 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 5 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 2.9-4.2 486/3.2=86, 239/4.5=66, 5.4=63, 495/1219=61...(21) H ILE 100 - QQG VAL 104 far 10 100 10 - 4.5-6.3 H ILE 100 - QQG VAL 404 far 0 100 0 - 5.1-15.8 H ARG 103 - QQG VAL 404 far 0 97 0 - 7.5-17.9 QE PHE 47 - QQG VAL 104 far 0 100 0 - 7.8-10.5 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 2.4-4.1 489/2.3=83, ~488=64, ~3588=55, 1239/3593=54...(15) H GLN 107 + QQG VAL 104 OK 95 96 100 100 3.3-4.2 528/2.3=86, 1235=62, 509/1219=60, 490/5.6=48...(12) H SER 111 - QQG VAL 104 far 14 83 18 - 4.4-8.6 HE21 GLN 107 - QQG VAL 404 far 0 96 0 - 7.7-18.8 H SER 111 - QQG VAL 404 far 0 83 0 - 8.0-17.8 H GLN 107 - QQG VAL 404 far 0 96 0 - 9.1-20.2 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 lone 9 89 65 16 4.2-6.8 616/3946=10, 617/1322=6 HE21 GLN 64 - QQG VAL 404 far 2 97 3 - 4.7-14.2 H LEU 122 - QQG VAL 404 far 0 89 0 - 5.9-16.4 Violated in 11 structures by 0.18 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 5.34 A increased from 4.75 A): 1 out of 4 assignments used, quality = 0.92: HB3 LEU 118 + HA VAL 104 OK 92 100 93 100 2.0-5.5 3.1/3941=91, 3593/2.3=83, 3.1/3938=78, ~3578=61...(10) QB ALA 102 - HA VAL 404 far 0 83 0 - 5.9-23.2 QB ALA 102 - HA VAL 104 far 0 83 0 - 6.3-6.9 HB3 LEU 118 - HA VAL 404 far 0 100 0 - 7.0-24.8 Violated in 5 structures by 0.14 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 5 assignments used, quality = 0.00: HG3 GLU 60 + HA VAL 404 far 0 78 0 - 7.4-18.8 QG GLU 99 + HA VAL 404 far 0 99 0 - 7.6-19.7 QG GLU 125 + HA VAL 104 far 0 63 0 - 8.3-14.2 QG GLU 99 + HA VAL 104 far 0 99 0 - 8.9-10.0 HB2 PRO 126 + HA VAL 104 far 0 83 0 - 9.2-19.3 Violated in 20 structures by 4.02 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 4 assignments used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 2.9-4.5 2.3/489=78, 2.3/488=76, 3936/3941=69, 3934/3938=58...(11) QG GLN 107 - HA VAL 404 far 0 100 0 - 7.8-25.2 HG3 GLN 59 - HA VAL 404 far 0 96 0 - 8.2-16.9 HG3 GLN 59 - HA VAL 104 far 0 96 0 - 8.9-16.4 Violated in 0 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 4.47 A increased from 3.97 A): 1 out of 4 assignments used, quality = 0.92: QD1 LEU 96 + HB VAL 104 OK 92 100 93 100 2.4-5.0 3591/1.9=99, ~3592=52, 3590/3.0=46, 3500/3598=44...(7) QD1 LEU 96 - HB3 PRO 398 far 0 74 0 - 5.1-19.8 QD1 LEU 96 - HB VAL 404 far 0 100 0 - 6.1-16.8 QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 6.4-9.0 Violated in 4 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 = 0.70: QD1 LEU 96 + HA VAL 104 OK 70 100 70 100 4.2-6.6 3591/2.3=100, 3589/3.0=86, 725/3.0=71, ~3592=69 QD1 LEU 96 - HA VAL 404 far 0 100 0 - 6.9-18.0 Violated in 14 structures by 0.31 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 1.6-3.3 3331/3501=33, 3589/1.9=32, 2.1/3592=32, 3503/3596=23...(17) QD1 LEU 96 - QQG VAL 404 far 0 100 0 - 5.1-12.1 Violated in 2 structures by 0.02 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QQG VAL 104 OK 95 100 95 100 2.5-4.6 2.1/3591=97, ~3589=52, 1752/3501=48, 167/3580=40...(15) QD2 LEU 96 - QQG VAL 404 far 0 100 0 - 5.1-10.4 Violated in 3 structures by 0.05 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 1 out of 6 assignments used, quality = 0.49: HB3 LEU 118 + QQG VAL 104 OK 49 92 65 82 1.8-5.3 3.0/3578=44, 1.8/3595=21, ~3941=21, 3586/2.3=20...(11) HB3 LEU 118 - QQG VAL 404 far 2 92 3 - 3.2-17.1 QB ALA 102 - QQG VAL 104 far 0 100 0 - 4.0-5.1 QB ALA 55 - QQG VAL 404 far 0 87 0 - 5.1-11.7 QB ALA 102 - QQG VAL 404 far 0 100 0 - 6.1-16.3 QB ALA 55 - QQG VAL 104 far 0 87 0 - 8.6-11.8 Violated in 11 structures by 0.57 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 17 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 - 2.4-5.7 HB3 GLN 101 - QQG VAL 104 far 7 90 8 - 2.3-4.5 HB2 ARG 103 - QQG VAL 104 far 5 60 8 - 2.9-4.7 HB3 PRO 98 - QQG VAL 404 far 0 78 0 - 3.2-19.2 HB3 GLN 101 - QQG VAL 404 far 0 90 0 - 4.1-16.6 QB ARG 123 - QQG VAL 104 far 0 99 0 - 5.6-8.4 HB2 PRO 109 - QQG VAL 404 far 0 73 0 - 5.8-17.6 QB ARG 123 - QQG VAL 404 far 0 99 0 - 6.4-14.3 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 6.5-8.3 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 7.4-14.9 HB2 GLU 53 - QQG VAL 404 far 0 99 0 - 7.9-15.4 HB VAL 104 - QQG VAL 404 far 0 100 0 - 7.9-16.6 HB2 ARG 103 - QQG VAL 404 far 0 60 0 - 8.3-17.8 HB2 LEU 65 - QQG VAL 104 far 0 83 0 - 8.4-12.2 HB2 LEU 65 - QQG VAL 404 far 0 83 0 - 9.7-14.4 HB2 GLU 53 - QQG VAL 104 far 0 99 0 - 9.9-13.7 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.83 A increased from 3.23 A): 2 out of 21 assignments used, quality = 0.98: QB GLN 105 + QQG VAL 104 OK 94 99 95 100 2.8-4.2 2.5/3601=69, 1216/1219=69, 3600=59, 3604/3.2=40...(12) HB2 LEU 118 + QQG VAL 104 OK 65 85 78 99 1.6-5.0 1.8/3593=86, 3.0/3578=57, ~3941=29, ~3586=29...(12) HG2 PRO 109 - QQG VAL 104 poor 18 100 65 28 1.8-6.6 1685/1681=22, 2.3/3597=7 QB GLU 114 - QQG VAL 104 far 5 96 5 - 3.9-7.6 HG3 PRO 98 - QQG VAL 404 far 3 100 3 - 3.3-18.7 HB2 LEU 118 - QQG VAL 404 far 2 85 3 - 3.7-16.6 HB3 PRO 58 - QQG VAL 404 far 0 65 0 - 4.5-10.3 HB2 GLU 60 - QQG VAL 404 far 0 73 0 - 4.5-10.3 QB GLN 59 - QQG VAL 404 far 0 99 0 - 4.8-8.3 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 4.9-8.0 HG3 PRO 97 - QQG VAL 404 far 0 100 0 - 5.0-14.2 QB GLU 114 - QQG VAL 404 far 0 96 0 - 5.7-15.0 QB GLN 59 - QQG VAL 104 far 0 99 0 - 5.8-9.0 QB GLN 105 - QQG VAL 404 far 0 99 0 - 6.1-18.3 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 6.2-9.2 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 6.8-7.9 HB2 PRO 112 - QQG VAL 404 far 0 100 0 - 7.4-13.4 HG2 PRO 109 - QQG VAL 404 far 0 100 0 - 7.5-18.0 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 7.9-9.5 QB GLU 85 - QQG VAL 104 far 0 81 0 - 9.0-12.8 HB2 GLU 60 - QQG VAL 104 far 0 73 0 - 9.4-12.6 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 10 assignments used, quality = 0.87: HG2 GLN 101 + QQG VAL 104 OK 87 100 88 99 2.1-4.8 3504=62, 1.8/4093=61, 656/3501=58, 3503/3591=51...(13) HG3 GLU 60 - QQG VAL 404 far 14 92 15 - 4.0-11.7 HB2 PRO 58 - QQG VAL 104 far 4 73 5 - 4.1-7.7 HG2 GLU 114 - QQG VAL 104 far 2 81 3 - 4.1-7.9 HB2 PRO 98 - QQG VAL 404 far 1 57 3 - 4.2-18.7 HG2 GLN 101 - QQG VAL 404 far 0 100 0 - 4.4-15.8 HB2 PRO 58 - QQG VAL 404 far 0 73 0 - 4.5-10.2 HG2 GLU 114 - QQG VAL 404 far 0 81 0 - 5.3-18.1 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 6.6-8.7 HG3 GLU 60 - QQG VAL 104 far 0 92 0 - 9.2-13.3 Violated in 4 structures by 0.11 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 1.5-3.0 3501=82, 738/3.2=46, 3500/3591=44, 3598/1.9=44...(14) HD3 PRO 109 - QQG VAL 104 poor 10 83 43 29 3.1-5.8 3671/1681=12, 529/1235=11, 2.3/3595=6, 8.4/3609=3 HA GLN 101 - QQG VAL 404 far 0 87 0 - 5.2-15.8 HD3 PRO 109 - QQG VAL 404 far 0 83 0 - 8.3-19.4 Violated in 0 structures by 0.00 A. Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.71 A increased from 4.19 A): 1 out of 6 assignments used, quality = 0.84: HA GLN 101 + HB VAL 104 OK 84 87 98 100 1.9-4.6 3597/1.9=86, 738/728=69, 3500/3589=51, 516/3577=51...(8) HD3 PRO 109 - HB VAL 104 far 10 83 13 - 4.4-7.7 HA GLN 101 - HB3 PRO 398 far 0 58 0 - 5.4-26.0 HA GLN 101 - HB VAL 404 far 0 87 0 - 5.8-21.9 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 6.7-8.1 HD3 PRO 109 - HB3 PRO 398 far 0 55 0 - 8.7-29.7 Violated in 0 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 4.22 A increased from 3.37 A): 2 out of 27 assignments used, quality = 0.80: QD1 LEU 93 + QG GLN 105 OK 62 68 93 98 1.8-4.6 1230/2.3=58, 1224/2.3=48, 3273=37, ~1231=37...(9) HB3 LEU 96 + HG2 GLN 101 OK 48 62 78 100 1.7-4.9 ~4090=52, 1.8/4096=41, 3316/3.0=38, ~4092=38...(25) QD2 LEU 118 - QG GLN 405 far 10 99 10 - 3.7-20.7 QD1 LEU 93 - HG2 GLN 101 far 7 39 18 - 3.7-6.5 QD1 ILE 100 - HG2 GLN 101 poor 7 34 20 - 2.6-6.2 QG2 ILE 100 - HG2 GLN 101 far 3 64 5 - 4.0-7.3 QD1 LEU 118 - QG GLN 405 far 2 76 3 - 4.3-21.5 QD1 ILE 100 - HG2 GLN 401 far 2 34 5 - 3.8-14.3 QD2 LEU 118 - HG2 GLN 401 far 2 66 3 - 2.7-17.6 QD1 LEU 118 - HG2 GLN 401 far 1 44 3 - 1.0-18.5 QD1 LEU 93 - HG2 GLN 401 far 0 39 0 - 5.2-20.5 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 5.4-7.4 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 5.6-9.0 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 5.7-10.9 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 6.1-9.4 QG2 ILE 100 - HG2 GLN 401 far 0 64 0 - 6.4-16.3 HB3 LEU 96 - HG2 GLN 401 far 0 62 0 - 6.7-18.7 QD1 LEU 93 - QG GLN 405 far 0 68 0 - 6.9-23.0 QD1 ILE 100 - QG GLN 405 far 0 60 0 - 7.1-17.4 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 7.2-10.1 QG2 ILE 100 - QG GLN 405 far 0 98 0 - 7.5-19.0 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 7.5-10.8 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 7.6-10.4 QG1 VAL 88 - HG2 GLN 101 far 0 68 0 - 8.3-13.0 QG1 VAL 88 - QG GLN 105 far 0 100 0 - 9.0-12.7 QG1 VAL 88 - HG2 GLN 401 far 0 68 0 - 9.4-14.2 HB3 LEU 96 - QG GLN 405 far 0 97 0 - 9.6-21.8 Violated in 0 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.85 A increased from 3.42 A): 1 out of 10 assignments used, quality = 0.56: QQG VAL 104 + QB GLN 105 OK 56 60 95 98 2.8-4.2 3.5/1216=65, 4.7=56, 3.2/3604=41, ~3577=31...(11) QD2 LEU 118 - QB GLN 405 far 5 93 5 - 3.2-21.0 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 6.0-9.1 QQG VAL 104 - QB GLN 405 far 0 60 0 - 6.1-18.3 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 6.2-8.9 QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.9-9.1 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.1-10.6 QD1 ILE 100 - QB GLN 405 far 0 81 0 - 7.9-17.2 QG1 VAL 88 - QB GLN 105 far 0 99 0 - 8.6-13.9 QG2 ILE 100 - QB GLN 405 far 0 100 0 - 8.9-18.9 Violated in 3 structures by 0.04 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 8 assignments used, quality = 0.95: QQG VAL 104 + HA GLN 105 OK 95 100 98 97 2.6-3.7 1219/3.0=59, 4.7=43, 3595/2.5=29, 5.3/460=28...(12) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 5.6-8.5 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 6.9-10.5 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 7.4-10.2 QQG VAL 104 - HA GLN 405 far 0 100 0 - 7.7-19.8 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 8.1-10.7 QD1 LEU 122 - HA GLN 405 far 0 100 0 - 8.6-23.8 QD2 LEU 122 - HA GLN 405 far 0 100 0 - 9.0-24.0 Violated in 1 structures by 0.01 A. Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.7 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 4 assignments used, quality = 0.86: H VAL 104 + QB GLN 105 OK 86 89 98 100 4.0-4.9 494/1216=89, 3.2/3600=77, 6.0=49, ~3601=45...(11) H GLY 121 - QB GLN 405 far 7 89 8 - 4.3-23.1 H ARG 124 - QB GLN 405 far 0 85 0 - 9.8-24.8 H ARG 124 - QB GLN 105 far 0 85 0 - 9.9-14.7 Violated in 4 structures by 0.02 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 4.11 A increased from 3.65 A): 1 out of 6 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.0-3.8 1215=97, 1216/2.1=94, 3.0/460=77, 1219/5.3=39...(12) H GLN 105 - HG2 GLN 101 far 0 65 0 - 4.6-6.5 H GLU 60 - HG2 GLN 401 far 0 66 0 - 6.6-11.7 H GLN 105 - HG2 GLN 401 far 0 65 0 - 7.4-25.0 H GLN 105 - QG GLN 405 far 0 99 0 - 9.2-28.1 H GLU 60 - HG2 GLN 101 far 0 66 0 - 9.7-12.9 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.27 A increased from 4.96 A): 1 out of 16 assignments used, quality = 0.86: QG GLN 105 + QA GLY 106 OK 86 87 100 99 2.9-5.2 5.5=86, 1215/5.2=58, 460/4.5=58, 4108/2.5=39...(6) HB2 PRO 98 - QA GLY 421 far 6 56 10 - 3.7-19.7 QG GLN 105 - QA GLY 421 far 4 55 8 - 3.9-21.9 HB2 PRO 98 - QA GLY 406 far 2 89 3 - 5.1-28.4 HG2 GLU 114 - QA GLY 406 far 0 99 0 - 6.0-28.1 HG2 GLN 101 - QA GLY 421 far 0 67 0 - 7.0-18.1 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 7.0-11.0 QG GLN 105 - QA GLY 406 far 0 87 0 - 7.4-28.4 HG2 GLU 60 - QA GLY 421 far 0 44 0 - 7.8-16.0 HG2 GLN 101 - QA GLY 406 far 0 99 0 - 8.0-26.0 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 8.5-10.1 HG3 GLU 60 - QA GLY 421 far 0 37 0 - 9.1-15.5 HG2 GLU 114 - QA GLY 106 far 0 99 0 - 9.3-11.1 HG2 GLU 114 - QA GLY 121 far 0 67 0 - 9.3-11.7 HB2 PRO 58 - QA GLY 421 far 0 64 0 - 9.4-15.3 HB2 PRO 98 - QA GLY 106 far 0 89 0 - 9.6-12.6 Violated in 2 structures by 0.01 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 = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 3.5-5.1 4003=99, 3988/2.5=95, 1318/2.5=80, ~3995=69...(18) HB3 GLU 125 - QA GLY 121 far 9 69 13 - 4.2-10.7 HB3 ARG 103 - QA GLY 106 poor 7 73 30 32 4.7-6.4 5.2/3609=18, 3567/8.1=15, 3556/3609=2 HB3 GLU 125 - QA GLY 421 far 2 69 3 - 2.8-21.9 HG LEU 122 - QA GLY 421 far 2 69 3 - 4.6-20.4 HB3 GLN 101 - QA GLY 421 far 2 65 3 - 5.2-18.2 HB3 ARG 103 - QA GLY 421 far 1 44 3 - 5.0-22.3 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.0-7.2 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.1-7.6 HB3 GLN 101 - QA GLY 406 far 0 97 0 - 6.2-26.6 HB VAL 104 - QA GLY 121 far 0 43 0 - 6.2-9.4 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 6.2-10.4 HG LEU 122 - QA GLY 106 far 0 99 0 - 6.5-11.4 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 7.6-11.1 HG LEU 118 - QA GLY 106 far 0 99 0 - 7.7-9.7 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 7.9-9.8 HB VAL 104 - QA GLY 421 far 0 43 0 - 8.0-20.3 HB3 GLU 125 - QA GLY 106 far 0 100 0 - 8.8-15.5 HG LEU 118 - QA GLY 406 far 0 99 0 - 8.9-25.6 HB3 GLU 113 - QA GLY 121 far 0 48 0 - 9.3-12.6 HB3 GLU 113 - QA GLY 406 far 0 78 0 - 9.7-24.1 Violated in 0 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 9 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.3-5.6 5.2=100 HG12 ILE 100 - QA GLY 421 far 2 61 3 - 4.9-16.3 HB3 LEU 122 - QA GLY 421 far 1 48 3 - 5.6-22.2 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 6.5-11.7 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 6.6-11.5 QG ARG 48 - QA GLY 106 far 0 65 0 - 8.3-16.0 HG12 ILE 100 - QA GLY 106 far 0 93 0 - 9.2-11.7 HG LEU 45 - QA GLY 106 far 0 73 0 - 9.5-22.3 QB ALA 95 - QA GLY 121 far 0 50 0 - 9.7-12.8 Violated in 11 structures by 0.04 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.48 A increased from 5.16 A): 3 out of 18 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.7-5.3 5.9=82, 1235/2.6=81, 3601/4.5=73, 1219/5.2=70...(14) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.3-5.3 5.6=96, 3995/2.5=93, 2.1/4003=88, ~1324=85...(19) QD2 LEU 122 + QA GLY 121 OK 61 61 100 100 3.4-5.7 5.6=96, 3991/2.5=89, 2.1/4003=88, ~1324=85...(23) QD1 LEU 122 - QA GLY 106 poor 15 95 58 27 3.8-8.1 452/7.3=7, 1240/506=7, 726/8.1=6, 1235/2.6=4...(6) QD2 LEU 122 - QA GLY 106 far 14 93 15 - 4.9-10.2 QQG VAL 104 - QA GLY 121 far 10 65 15 - 5.6-7.3 QG2 ILE 100 - QA GLY 121 far 5 55 10 - 5.0-8.3 QD1 ILE 100 - QA GLY 421 far 2 70 3 - 2.8-12.2 QD1 ILE 100 - QA GLY 121 far 2 70 3 - 5.7-9.0 QQG VAL 104 - QA GLY 421 far 2 65 3 - 4.6-15.0 QD1 LEU 122 - QA GLY 421 far 2 62 3 - 4.2-17.8 QD2 LEU 122 - QA GLY 421 far 2 61 3 - 2.6-16.8 QG2 ILE 100 - QA GLY 421 far 1 55 3 - 1.5-13.4 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 8.3-10.6 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 8.3-10.9 QQG VAL 104 - QA GLY 406 far 0 97 0 - 9.5-19.7 QD2 LEU 122 - QA GLY 406 far 0 93 0 - 9.6-23.5 QD1 LEU 122 - QA GLY 406 far 0 95 0 - 10.0-23.0 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 2 assignments used, quality = 0.00: HA PRO 97 + QA GLY 421 far 0 46 0 - 5.2-15.4 HA PRO 97 + QA GLY 406 far 0 76 0 - 8.6-24.1 Violated in 20 structures by 12.10 A. Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 8 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.9 2.6=100 HE21 GLN 107 + QA GLY 106 OK 33 87 40 96 3.0-5.3 1.7/503=51, 506=48, ~1232=41, 508/4.4=38...(10) HE21 GLN 107 - QA GLY 121 far 0 55 0 - 5.2-9.6 H SER 111 - QA GLY 406 far 0 93 0 - 8.3-28.1 HE21 GLN 107 - QA GLY 421 far 0 55 0 - 8.4-23.4 H GLN 107 - QA GLY 121 far 0 69 0 - 8.4-12.2 H GLN 107 - QA GLY 421 far 0 69 0 - 9.0-24.3 H SER 111 - QA GLY 106 far 0 93 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 1 out of 6 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.4-2.9 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 6.6-11.6 H LEU 122 - QA GLY 421 far 0 70 0 - 7.0-20.0 HE21 GLN 101 - QA GLY 421 far 0 37 0 - 7.5-18.1 HE21 GLN 101 - QA GLY 406 far 0 63 0 - 8.4-25.7 H LEU 122 - QA GLY 106 far 0 100 0 - 8.6-12.5 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 far 1 39 3 - 3.9-7.3 H ARG 124 - QA GLY 421 far 0 39 0 - 4.1-19.8 H VAL 104 - QA GLY 106 far 0 98 0 - 5.1-6.3 H VAL 104 - QA GLY 421 far 0 66 0 - 6.1-21.1 H VAL 104 - QA GLY 121 far 0 66 0 - 7.3-10.7 H ALA 115 - QA GLY 406 far 0 63 0 - 7.9-25.0 H GLY 121 - QA GLY 406 far 0 98 0 - 8.0-25.0 H GLY 121 - QA GLY 421 far 0 66 0 - 8.4-19.9 H ALA 115 - QA GLY 121 far 0 37 0 - 9.4-10.9 H ALA 115 - QA GLY 106 far 0 63 0 - 9.4-11.6 H ARG 124 - QA GLY 106 far 0 65 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 1 out of 5 assignments used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.1-4.8 597/2.5=96, 5.1=92, 594/2.5=79, 1494/5.3=58...(11) H ALA 55 - QA GLY 421 far 0 70 0 - 5.3-15.8 H ALA 55 - QA GLY 121 far 0 70 0 - 8.0-15.4 H ASP 120 - QA GLY 421 far 0 66 0 - 8.2-18.2 H ASP 120 - QA GLY 406 far 0 98 0 - 9.2-23.0 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 11 assignments used, quality = 1.00: QD1 LEU 118 + QB GLN 107 OK 97 99 98 100 1.6-2.1 3935=99, 3936/2.1=65, 2.1/3933=65, ~3934=39...(12) QD2 LEU 118 + QB GLN 107 OK 90 97 93 100 1.9-4.0 3933=87, 2.1/3935=74, 3934/2.1=64, ~3936=39...(10) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 4.4-6.7 QD2 LEU 118 - QB GLN 407 far 0 97 0 - 4.7-20.0 QD1 LEU 93 - QB GLN 407 far 0 97 0 - 4.8-21.3 QD1 LEU 118 - QB GLN 407 far 0 99 0 - 6.8-19.8 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 7.4-9.5 HB3 LEU 96 - QB GLN 407 far 0 100 0 - 7.5-18.7 QG2 ILE 100 - QB GLN 407 far 0 71 0 - 8.0-17.0 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 8.1-11.4 QG1 VAL 88 - QB GLN 107 far 0 87 0 - 9.6-12.6 Violated in 1 structures by 0.01 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 5.10 A increased from 4.80 A): 1 out of 1 assignment used, quality = 0.65: HD3 PRO 109 + QB GLN 107 OK 65 73 100 89 3.5-4.9 529/3.3=64, 6.6=45, 3670/3935=28, ~3707=19 Violated in 0 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 0 out of 20 assignments used, quality = 0.00: QD1 LEU 122 + HA GLN 107 far 0 96 0 - 4.2-8.1 QG1 VAL 88 + HA ALA 61 far 0 62 0 - 4.4-7.8 QQG VAL 104 + HA GLN 107 far 0 98 0 - 4.5-6.0 QQG VAL 104 + HA ARG 108 far 0 57 0 - 4.6-6.4 QD2 LEU 122 + HA GLN 107 far 0 95 0 - 4.7-10.7 QQG VAL 104 + HA ALA 361 far 0 93 0 - 5.1-12.5 QG1 VAL 88 + HA ALA 361 far 0 62 0 - 5.3-9.3 QQG VAL 104 + HA ALA 61 far 0 93 0 - 7.0-11.9 QD1 LEU 122 + HA ARG 108 far 0 54 0 - 7.0-10.7 QD1 ILE 100 + HA ALA 61 far 0 96 0 - 7.3-11.1 QD1 ILE 100 + HA ALA 361 far 0 96 0 - 7.6-11.6 QD1 LEU 122 + HA ALA 361 far 0 90 0 - 7.7-16.3 QQG VAL 104 + HA GLN 407 far 0 98 0 - 8.3-21.1 QD2 LEU 122 + HA ARG 108 far 0 53 0 - 8.4-13.2 QD2 LEU 122 + HA ALA 361 far 0 88 0 - 9.1-17.7 QD2 LEU 86 + HA ARG 108 far 0 57 0 - 9.4-17.2 QQG VAL 104 + HA ARG 408 far 0 57 0 - 9.5-20.9 QG2 ILE 100 + HA GLN 407 far 0 85 0 - 9.8-21.0 QG2 ILE 100 + HA ALA 61 far 0 78 0 - 9.8-13.9 QG2 ILE 100 + HA GLN 107 far 0 85 0 - 9.9-12.2 Violated in 20 structures by 0.91 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 2 out of 10 assignments used, quality = 0.97: QD1 LEU 118 + QG GLN 107 OK 91 99 93 100 1.8-3.6 3936=69, 3935/2.1=62, 2.1/3934=54, ~3933=31...(17) QD2 LEU 118 + QG GLN 107 OK 65 97 68 99 2.4-3.8 3934=67, 2.1/3936=55, 3933/2.1=52, 3915/2.3=36...(14) QD1 LEU 93 - QG GLN 407 far 0 97 0 - 5.4-21.7 QD2 LEU 118 - QG GLN 407 far 0 97 0 - 6.1-20.4 QD1 LEU 93 - QG GLN 107 far 0 97 0 - 6.2-8.5 QG2 ILE 100 - QG GLN 407 far 0 71 0 - 6.7-16.7 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 7.1-10.0 HB3 LEU 96 - QG GLN 407 far 0 100 0 - 7.6-19.4 QD1 LEU 118 - QG GLN 407 far 0 99 0 - 8.2-20.4 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 8.7-12.7 Violated in 1 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 407 far 0 63 0 - 5.7-17.8 QD1 LEU 96 + QG GLN 107 far 0 63 0 - 6.2-8.6 Violated in 20 structures by 3.26 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 5 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.1-2.3 3.3=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.7-3.3 3.8=100 H SER 111 - QB GLN 107 far 0 95 0 - 6.4-7.3 H SER 111 - QB GLN 407 far 0 95 0 - 8.7-24.8 H GLN 107 - QB GLN 407 far 0 100 0 - 9.1-27.2 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 - 5.0-6.1 H LEU 118 + QB GLN 407 far 0 89 0 - 6.1-21.7 H GLU 114 + QB GLN 407 far 0 81 0 - 6.4-21.9 H GLU 114 + QB GLN 107 far 0 81 0 - 7.6-8.9 Violated in 20 structures by 0.96 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 8 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 3.0=100 HE21 GLN 107 + HA GLN 107 OK 23 85 33 85 2.5-5.0 508=46, 1.7/504=38, ~1232=26, 506/4.4=21...(9) H GLN 107 - HA ARG 108 far 0 60 0 - 4.2-4.8 H SER 111 - HA ARG 108 far 0 53 0 - 5.7-6.7 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 6.5-8.7 H SER 111 - HA ALA 361 far 0 88 0 - 7.3-17.3 H SER 111 - HA ARG 408 far 0 53 0 - 7.4-29.3 H SER 111 - HA GLN 107 far 0 95 0 - 8.9-9.9 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 5 assignments used, quality = 0.98: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.4-3.5 2.3=100 H GLN 107 + QG GLN 107 OK 35 95 38 99 3.2-4.0 1233/2.1=73, 1232=58, 491/4.5=35, 528/3588=24...(14) H SER 111 - QG GLN 107 far 0 81 0 - 7.5-9.2 H GLN 107 - QG GLN 407 far 0 95 0 - 8.1-27.9 HE21 GLN 107 - QG GLN 407 far 0 97 0 - 9.5-26.3 Violated in 0 structures by 0.00 A. Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 0 out of 0 assignments used, quality = 0.00: Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 0 assignments used, quality = 0.00: Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 1 out of 4 assignments used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.1-3.5 3.5=100 H PHE 47 - HG3 GLN 364 far 0 97 0 - 5.8-18.9 H PHE 47 - HG3 GLN 64 far 0 97 0 - 6.5-12.9 HE21 GLN 64 - HG3 GLN 364 far 0 99 0 - 6.9-16.1 Violated in 3 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 ALA 95 + HG3 GLN 64 far 0 99 0 - 5.6-14.2 H PHE 47 + HG3 GLN 364 far 0 63 0 - 5.8-18.9 H PHE 47 + HG3 GLN 64 far 0 63 0 - 6.5-12.9 H ALA 95 + HG3 GLN 364 far 0 99 0 - 6.8-13.8 HE21 GLN 59 + HG3 GLN 364 far 0 100 0 - 7.5-15.0 H GLY 57 + HG3 GLN 64 far 0 99 0 - 7.9-13.8 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 8.7-14.4 HE21 GLN 101 + HG3 GLN 64 far 0 100 0 - 8.9-17.1 HE21 GLN 101 + HG3 GLN 364 far 0 100 0 - 9.7-17.2 Violated in 20 structures by 3.35 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 0 out of 5 assignments used, quality = 0.00: QQG VAL 104 + QG ARG 108 far 0 96 0 - 5.8-7.5 QD1 LEU 122 + QG ARG 108 far 0 92 0 - 6.9-11.6 QD2 LEU 122 + QG ARG 108 far 0 90 0 - 8.5-13.8 QD2 LEU 86 + QG ARG 108 far 0 99 0 - 9.6-16.9 QQG VAL 104 + QG ARG 408 far 0 96 0 - 9.7-20.3 Violated in 20 structures by 2.22 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 - 8.2-12.6 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 7 assignments used, quality = 0.00: HA GLN 105 + QG ARG 108 far 2 87 3 - 4.5-7.2 HB3 SER 111 + QG ARG 408 far 0 100 0 - 6.3-27.4 HB3 SER 111 + QG ARG 108 far 0 100 0 - 7.7-10.3 QA GLY 121 + QG ARG 408 far 0 92 0 - 9.0-25.5 HA GLN 105 + QG ARG 408 far 0 87 0 - 9.1-31.3 QA GLY 127 + QG ARG 108 far 0 73 0 - 9.5-21.7 HA PRO 112 + QG ARG 108 far 0 96 0 - 9.6-12.2 Violated in 20 structures by 1.43 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 2.1-2.6 3.4=100 HA GLN 107 - QG ARG 108 far 2 97 3 - 4.2-6.1 HB2 SER 111 - QG ARG 408 far 0 99 0 - 7.2-26.2 HB2 SER 111 - QG ARG 108 far 0 99 0 - 8.9-11.6 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 20 assignments used, quality = 0.00: QD1 LEU 122 + HA GLN 107 far 0 51 0 - 4.2-8.1 QG1 VAL 88 + HA ALA 61 far 0 49 0 - 4.4-7.8 QQG VAL 104 + HA GLN 107 far 0 54 0 - 4.5-6.0 QQG VAL 104 + HA ARG 108 far 0 96 0 - 4.6-6.4 QD2 LEU 122 + HA GLN 107 far 0 49 0 - 4.7-10.7 QQG VAL 104 + HA ALA 361 far 0 67 0 - 5.1-12.5 QG1 VAL 88 + HA ALA 361 far 0 49 0 - 5.3-9.3 QQG VAL 104 + HA ALA 61 far 0 67 0 - 7.0-11.9 QD1 LEU 122 + HA ARG 108 far 0 92 0 - 7.0-10.7 QD1 ILE 100 + HA ALA 61 far 0 74 0 - 7.3-11.1 QD1 ILE 100 + HA ALA 361 far 0 74 0 - 7.6-11.6 QD1 LEU 122 + HA ALA 361 far 0 63 0 - 7.7-16.3 QQG VAL 104 + HA GLN 407 far 0 54 0 - 8.3-21.1 QD2 LEU 122 + HA ARG 108 far 0 90 0 - 8.4-13.2 QD2 LEU 122 + HA ALA 361 far 0 62 0 - 9.1-17.7 QD2 LEU 86 + HA ARG 108 far 0 99 0 - 9.4-17.2 QQG VAL 104 + HA ARG 408 far 0 96 0 - 9.5-20.9 QG2 ILE 100 + HA GLN 407 far 0 49 0 - 9.8-21.0 QG2 ILE 100 + HA ALA 61 far 0 62 0 - 9.8-13.9 QG2 ILE 100 + HA GLN 107 far 0 49 0 - 9.9-12.2 Violated in 20 structures by 0.43 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.96: HA ARG 108 + HD2 ARG 108 OK 96 100 100 96 2.0-3.9 1273/1.8=66, 3.0/3644=61, 1274=46, ~3641=37 HA GLN 107 - HD2 ARG 108 far 2 97 3 - 3.6-7.5 HB2 SER 111 - HD2 ARG 408 far 0 99 0 - 7.7-29.8 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.2-12.9 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 2.6-4.1 1273=100, 3635/1.8=87, 3.0/3641=70, ~3644=47 HA GLN 107 - HD3 ARG 108 far 7 97 8 - 3.6-8.2 HB2 SER 111 - HD3 ARG 408 far 0 99 0 - 8.4-30.8 HB2 SER 111 - HD3 ARG 108 far 0 99 0 - 9.5-13.7 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 105 + HD3 ARG 108 far 0 73 0 - 5.4-8.8 HB3 SER 111 + HD3 ARG 408 far 0 100 0 - 7.2-32.4 HB3 SER 111 + HD3 ARG 108 far 0 100 0 - 8.1-12.2 QA GLY 127 + HD3 ARG 108 far 0 57 0 - 8.5-25.6 QA GLY 121 + HD3 ARG 408 far 0 81 0 - 9.6-28.9 Violated in 20 structures by 2.90 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 105 + HD2 ARG 108 far 0 73 0 - 4.5-8.9 HB3 SER 111 + HD2 ARG 408 far 0 100 0 - 6.8-31.4 HB3 SER 111 + HD2 ARG 108 far 0 100 0 - 7.8-11.7 QA GLY 127 + HD2 ARG 108 far 0 57 0 - 8.6-25.2 Violated in 20 structures by 2.80 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 5.9-8.0 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 6.8-12.9 QD2 LEU 122 + HD2 ARG 108 far 0 90 0 - 7.9-14.8 Violated in 20 structures by 3.64 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 - 6.6-8.8 QD1 LEU 122 + HD3 ARG 108 far 0 92 0 - 7.2-13.3 QD2 LEU 122 + HD3 ARG 108 far 0 90 0 - 8.1-15.7 Violated in 20 structures by 3.56 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 2.8-3.7 3.8=94, ~3644=52, 1273/3.0=51, ~3635=35 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 1 assignment used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.0-4.0 3.8=100 Violated in 3 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 = 0.77: 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 36 100 38 97 2.0-4.2 3.8=73, 1.8/3644=67, 1273/3.0=43, ~3635=29...(6) HD3 ARG 70 - HG2 ARG 370 poor 6 64 33 29 1.6-8.6 1188/4.0=12, 2568=8, 2597/5.0=4, 5.2/1195=3...(7) 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 4 assignments used, quality = 0.99: HD2 ARG 108 + HB2 ARG 108 OK 99 100 100 99 2.3-3.6 3.8=85, 3635/3.0=53, ~3641=47, ~1273=31...(7) HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.1-13.3 HB2 PHE 47 - HG2 ARG 370 far 0 79 0 - 8.7-14.7 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.9-12.9 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 6.2-7.6 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 7.6-12.0 QD2 LEU 122 + HB3 ARG 108 far 0 90 0 - 8.4-14.0 QD2 LEU 86 + HB3 ARG 108 far 0 99 0 - 9.8-17.4 Violated in 20 structures by 2.87 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: ?HB3 LEU 73 + HG2 ARG 370 poor 18 78 23 - 2.5-7.0 QG1 VAL 77 + HG2 ARG 370 far 7 72 10 - 3.4-8.7 QG2 VAL 77 + HG2 ARG 370 far 0 78 0 - 4.1-9.5 QD2 LEU 86 + HG2 ARG 70 far 0 79 0 - 4.1-7.9 QD2 LEU 86 + HG2 ARG 370 far 0 79 0 - 5.0-10.9 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 5.3-11.1 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 5.4-8.5 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 5.9-8.7 QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 6.3-7.7 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 6.3-10.0 QG1 VAL 88 + HG2 ARG 370 far 0 66 0 - 7.3-11.0 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 7.6-11.4 QD2 LEU 118 + HB2 ARG 408 far 0 73 0 - 7.9-25.8 QD2 LEU 122 + HB2 ARG 108 far 0 76 0 - 8.5-14.0 Violated in 20 structures by 0.79 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 2.4-3.0 3.0=100 HA GLN 107 - HB3 ARG 108 poor 15 97 25 64 4.4-5.9 6.6=29, 3648/1.8=23, 8.2/3641=15, 508/8.6=12 HB2 SER 111 - HB3 ARG 408 far 0 99 0 - 8.6-29.5 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 42 97 75 58 4.1-4.8 6.6=27, 8.2/3644=14, 508/8.6=11, 504/8.6=11...(6) HB2 SER 111 - HB2 ARG 408 far 0 99 0 - 9.4-29.6 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 2.1-4.3 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 - 9.5-12.5 Violated in 20 structures by 6.34 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 - 8.9-12.4 Violated in 20 structures by 6.07 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 5.50 A increased from 4.60 A): 2 out of 2 assignments used, quality = 0.82: H ARG 74 + HG2 ARG 70 OK 68 79 88 98 3.3-5.7 314/3.9=83, 2604/1.8=42, 291/8.1=30, 995/2.5=28...(11) H ARG 74 + HG2 ARG 370 OK 45 79 60 94 2.8-6.3 2605/2.9=75, 2606/2.9=48, 2604/1.8=36, 314/1195=11...(7) Violated in 1 structures by 0.01 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: H ARG 48 + HA ALA 61 far 0 70 0 - 6.8-13.6 H ARG 48 + HA ALA 361 far 0 70 0 - 8.9-17.9 Violated in 20 structures by 6.81 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 2.3-2.4 2.9=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 2.5-3.5 3.6=100 H CYS 49 - HA ALA 61 far 0 71 0 - 7.1-12.5 H CYS 49 - HA ALA 361 far 0 71 0 - 8.2-17.5 Violated in 0 structures by 0.00 A. Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 1 out of 6 assignments used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.6-2.9 2.9=100 H GLY 94 - HA ALA 61 far 0 59 0 - 4.5-12.6 H ALA 61 - HA ALA 361 far 0 74 0 - 5.0-9.0 H GLY 94 - HA ALA 361 far 0 59 0 - 5.6-12.6 H GLY 94 - HA ARG 408 far 0 87 0 - 8.7-26.3 H ARG 123 - HA GLN 107 far 0 55 0 - 9.4-14.2 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 = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 0.9-3.6 71=100, 266/2.1=90, ~277=51, 264/2330=48...(11) QE PHE 50 - HA ALA 361 far 2 74 3 - 4.2-11.0 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 7 assignments used, quality = 0.86: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.3-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 46 74 65 95 3.2-4.9 2351/2349=51, 909/2330=47, 201/207=40, 907/2329=37...(9) H GLN 64 - HA ALA 361 far 0 74 0 - 4.6-11.8 H LEU 62 - HA ALA 361 far 0 74 0 - 4.8-8.2 H LEU 93 - HA ALA 361 far 0 70 0 - 5.9-11.2 H LEU 93 - HA ALA 61 far 0 70 0 - 6.3-12.3 H LEU 93 - HA ARG 108 far 0 97 0 - 8.4-10.5 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 3 assignments used, quality = 0.28: H LEU 65 + HA ALA 61 OK 28 63 45 100 2.2-6.1 207=84, 4.3/2330=55, 5.3/2349=47, 203/5.4=40...(11) H LEU 65 - HA ALA 361 far 0 63 0 - 6.7-12.7 H CYS 69 - HA ALA 61 far 0 46 0 - 7.9-13.1 Violated in 17 structures by 0.91 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 4.1-4.1 3.6=100 HA PRO 109 - HD3 PRO 409 far 0 100 0 - 7.8-29.3 Violated in 0 structures by 0.00 A. Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 3.6-3.6 3.6=100 HA PRO 109 - HD2 PRO 409 far 0 99 0 - 8.3-29.0 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 6 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 - 4.5-4.9 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 7.5-12.5 HG3 PRO 109 - HD3 PRO 409 far 0 93 0 - 8.6-27.4 HB2 LEU 86 - HD3 PRO 109 far 0 100 0 - 9.7-16.9 QB ARG 48 - HD3 PRO 109 far 0 83 0 - 9.9-15.8 Violated in 0 structures by 0.00 A. Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.81: HG3 PRO 109 + HD2 PRO 109 OK 81 81 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD2 PRO 109 far 0 99 0 - 4.7-5.0 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 6.8-11.0 HG3 PRO 109 - HD2 PRO 409 far 0 81 0 - 8.7-26.9 Violated in 0 structures by 0.00 A. Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 2 out of 9 assignments used, quality = 0.40: QD1 LEU 118 + HD3 PRO 109 OK 25 83 30 99 3.5-5.1 3675/1.8=75, 3681/2.3=30, 3685/3.0=30, 3924/3.6=28...(16) QD1 LEU 93 + HD3 PRO 109 OK 21 76 33 85 3.3-4.7 2.1/3276=42, 3270/2.3=40, ~3266=33, 3275=30 QD2 LEU 118 - HD3 PRO 109 far 5 100 5 - 3.6-6.5 QD1 LEU 93 - HD3 PRO 409 far 2 76 3 - 3.7-23.7 QD2 LEU 118 - HD3 PRO 409 far 0 100 0 - 6.1-22.5 QD1 LEU 118 - HD3 PRO 409 far 0 83 0 - 8.3-22.9 HB3 LEU 96 - HD3 PRO 409 far 0 99 0 - 8.4-22.4 QG1 VAL 88 - HD3 PRO 109 far 0 100 0 - 8.6-12.2 QD2 LEU 86 - HD3 PRO 109 far 0 78 0 - 8.8-16.3 Violated in 12 structures by 0.13 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 5.28 A increased from 4.97 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.8-5.3 1682/2.3=98, 1685/2.3=95, 3686/3.0=89, 1686/1.8=87...(17) QB ALA 115 - HD3 PRO 409 far 0 99 0 - 6.7-19.7 HG LEU 62 - HD3 PRO 109 far 0 87 0 - 10.0-13.9 Violated in 1 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 12 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 - 2.5-23.5 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 4.6-6.9 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 5.3-7.4 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 6.2-9.2 QB GLN 105 - HD3 PRO 409 far 0 93 0 - 6.6-28.7 HB2 LEU 118 - HD3 PRO 409 far 0 96 0 - 7.5-27.1 HG2 PRO 109 - HD3 PRO 409 far 0 100 0 - 8.5-27.9 HB2 GLU 60 - HD3 PRO 409 far 0 89 0 - 8.9-17.8 HB2 PRO 112 - HD3 PRO 109 far 0 97 0 - 9.3-11.5 HB2 PRO 112 - HD3 PRO 409 far 0 97 0 - 9.3-20.4 QB GLU 85 - HD3 PRO 109 far 0 93 0 - 9.7-14.9 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 6 assignments used, quality = 0.00: HD2 PRO 112 + HD3 PRO 409 far 0 99 0 - 7.3-24.0 HA ALA 102 + HD3 PRO 409 far 0 99 0 - 7.5-30.4 HA PRO 98 + HD3 PRO 409 far 0 78 0 - 7.8-27.6 HA ALA 102 + HD3 PRO 109 far 0 99 0 - 8.3-10.8 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 8.5-10.0 HA GLN 64 + HD3 PRO 409 far 0 85 0 - 8.9-23.1 Violated in 20 structures by 4.41 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.4-4.8 1682/2.3=96, 1685/2.3=93, 1686=93, 3686/3.0=84...(17) QB ALA 115 - HD2 PRO 409 far 0 99 0 - 6.4-19.3 QB ALA 55 - HD2 PRO 409 far 0 78 0 - 8.7-20.4 HG LEU 62 - HD2 PRO 109 far 0 87 0 - 9.9-13.9 Violated in 1 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 1 out of 12 assignments used, quality = 0.80: QD1 LEU 118 + HD2 PRO 109 OK 80 83 98 99 2.2-3.7 3940=63, 3670/1.8=39, 3681/2.3=30, 3685/3.0=29...(18) QD2 LEU 118 - HD2 PRO 109 poor 20 100 20 - 2.4-5.3 QD1 LEU 93 - HD2 PRO 409 far 2 76 3 - 3.7-23.4 QD1 LEU 93 - HD2 PRO 109 far 0 76 0 - 4.0-5.6 QD2 LEU 118 - HD2 PRO 409 far 0 100 0 - 6.1-21.9 QD1 LEU 118 - HD2 PRO 409 far 0 83 0 - 7.7-22.2 HB3 LEU 96 - HD2 PRO 409 far 0 99 0 - 7.8-21.4 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.1-12.6 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.6-12.3 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 9.8-11.9 QD2 LEU 86 - HD2 PRO 109 far 0 78 0 - 9.9-16.9 QG2 ILE 100 - HD2 PRO 409 far 0 96 0 - 10.0-19.8 Violated in 6 structures by 0.07 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 13 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 - 3.5-23.2 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 4.7-7.0 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 4.7-7.5 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.0-7.0 QB GLN 105 - HD2 PRO 409 far 0 93 0 - 5.3-28.0 HB2 GLU 60 - HD2 PRO 409 far 0 89 0 - 8.5-17.4 HB2 LEU 118 - HD2 PRO 409 far 0 96 0 - 8.5-26.8 HG2 PRO 109 - HD2 PRO 409 far 0 100 0 - 9.0-27.4 HB2 PRO 112 - HD2 PRO 409 far 0 97 0 - 9.6-20.2 HG3 PRO 98 - HD2 PRO 409 far 0 99 0 - 9.8-27.8 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.8-11.4 QB GLN 59 - HD2 PRO 409 far 0 100 0 - 9.9-14.4 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 6 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 409 far 0 99 0 - 5.8-29.4 HA PRO 98 + HD2 PRO 409 far 0 78 0 - 6.4-26.8 HD2 PRO 112 + HD2 PRO 409 far 0 99 0 - 8.4-23.9 HA ALA 102 + HD2 PRO 109 far 0 99 0 - 8.5-10.3 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 9.4-10.3 HA GLN 64 + HD2 PRO 409 far 0 85 0 - 9.7-23.2 Violated in 20 structures by 4.72 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 14 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 114 - HG3 PRO 109 far 5 100 5 - 3.4-6.2 QB GLU 114 - HG3 PRO 409 far 0 100 0 - 3.6-21.3 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 4.4-7.3 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 4.8-8.2 QB GLN 105 - HG3 PRO 409 far 0 93 0 - 5.6-26.3 HB2 GLU 60 - HG3 PRO 409 far 0 89 0 - 6.3-15.3 HB2 PRO 112 - HG3 PRO 409 far 0 97 0 - 7.6-18.0 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.6-9.2 HB2 LEU 118 - HG3 PRO 409 far 0 96 0 - 7.7-25.6 QB GLN 59 - HG3 PRO 409 far 0 100 0 - 7.9-12.6 HG2 PRO 109 - HG3 PRO 409 far 0 100 0 - 8.6-25.3 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 9.0-13.2 QB GLN 59 - HG3 PRO 109 far 0 100 0 - 9.1-12.8 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.95 A increased from 3.51 A): 3 out of 12 assignments used, quality = 0.93: QD1 LEU 118 + HG3 PRO 109 OK 78 83 95 99 1.9-3.9 3675/2.3=73, 3942/3887=40, 3670/2.3=39, 3685/2.3=38...(15) QD1 LEU 93 + HG3 PRO 109 OK 54 76 75 94 3.2-4.4 2.1/3266=59, 3270=58, ~3276=40, 3275/2.3=37...(6) QD2 LEU 118 + HG3 PRO 109 OK 27 100 28 99 1.9-5.6 3689/2.3=48, ~3940=45, ~3675=44, 3937/3887=41...(14) QD1 LEU 93 - HG3 PRO 409 far 2 76 3 - 1.8-21.9 HB3 LEU 96 - HG3 PRO 409 far 0 99 0 - 6.2-19.9 QD2 LEU 118 - HG3 PRO 409 far 0 100 0 - 6.3-20.5 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 7.3-10.7 QD1 LEU 118 - HG3 PRO 409 far 0 83 0 - 7.4-20.6 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.3-11.1 QD2 LEU 86 - HG3 PRO 109 far 0 78 0 - 9.0-14.8 QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 9.3-12.3 QG2 ILE 100 - HG3 PRO 409 far 0 96 0 - 9.6-19.3 Violated in 0 structures by 0.00 A. Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 HA ALA 95 - HG3 PRO 409 far 0 65 0 - 8.3-17.8 HA PRO 109 - HG3 PRO 409 far 0 99 0 - 8.9-26.8 HA ALA 95 - HG3 PRO 109 far 0 65 0 - 10.0-14.5 Violated in 0 structures by 0.00 A. Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 1 out of 2 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 HD2 PRO 109 - HG3 PRO 409 far 0 100 0 - 8.7-26.9 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 - 8.6-27.4 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 2 out of 9 assignments used, quality = 0.54: QD1 LEU 118 + HB3 PRO 109 OK 33 65 53 97 2.7-4.7 3675/3.0=53, 3689/1.8=32, ~3689=29, 3670/3.0=28...(15) QD2 LEU 118 + HB3 PRO 109 OK 31 97 33 97 2.8-5.1 3689/1.8=49, ~3940=30, ~3675=30, 3939/3.0=28...(15) QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 7.2-10.2 QD2 LEU 86 - HB3 PRO 109 far 0 92 0 - 7.8-14.1 QD1 LEU 118 - HB3 PRO 409 far 0 65 0 - 7.9-20.5 HB3 LEU 96 - HB3 PRO 409 far 0 92 0 - 8.1-19.6 QD2 LEU 118 - HB3 PRO 409 far 0 97 0 - 8.4-20.7 HB3 LEU 96 - HB3 PRO 109 far 0 92 0 - 9.3-12.9 QD1 ILE 100 - HB3 PRO 109 far 0 71 0 - 9.5-11.9 Violated in 4 structures by 0.10 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 1.9-3.8 1682/2.3=76, 1685/2.3=73, 2.9/1283=62, 1684/1.8=52...(14) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 6.9-10.3 QB ALA 115 - HB3 PRO 409 far 0 99 0 - 7.0-17.5 QB ALA 55 - HB3 PRO 409 far 0 78 0 - 8.5-19.6 Violated in 1 structures by 0.00 A. Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 3.29 A increased from 2.92 A): 2 out of 16 assignments used, quality = 0.88: QD2 LEU 118 + HB2 PRO 109 OK 76 97 85 92 1.6-3.8 3685/1.8=29, ~3940=23, ~3675=23, ~3924=22...(16) QD1 LEU 118 + HB2 PRO 109 OK 50 65 83 93 1.6-3.3 3675/3.0=44, 3685/1.8=32, 3670/3.0=23, 3681/2.3=23...(15) QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 4.6-12.5 QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 6.6-14.4 QD2 LEU 118 - HB2 PRO 409 far 0 97 0 - 7.4-21.0 HB3 LEU 96 - HB2 PRO 409 far 0 92 0 - 7.7-19.5 QD1 LEU 118 - HB2 PRO 409 far 0 65 0 - 7.8-20.9 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 8.2-11.3 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 8.8-11.1 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 8.8-18.2 HB3 LEU 96 - HB2 PRO 109 far 0 92 0 - 9.1-12.3 QD2 LEU 86 - HB2 PRO 109 far 0 92 0 - 9.2-15.4 QD1 ILE 100 - HB2 PRO 409 far 0 71 0 - 9.4-16.1 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 9.4-12.2 QG2 ILE 100 - HB2 PRO 409 far 0 100 0 - 9.5-18.6 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 9.7-18.2 Violated in 1 structures by 0.02 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 6 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 4.0-9.8 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 6.2-15.1 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.4-7.2 HB ILE 100 + HB2 PRO 409 far 0 71 0 - 9.1-22.0 HB ILE 100 + HB2 PRO 109 far 0 71 0 - 9.5-12.5 HB3 GLU 53 + HB2 PRO 409 far 0 100 0 - 9.9-23.3 Violated in 20 structures by 3.05 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 3 assignments used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 7.3-9.5 HA LEU 86 + HB3 PRO 109 far 0 73 0 - 8.3-13.2 HA PRO 98 + HB3 PRO 409 far 0 100 0 - 9.4-24.7 Violated in 20 structures by 3.00 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 9 assignments used, quality = 0.00: HA GLU 99 + HB3 PRO 126 far 2 76 3 - 3.6-16.0 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 5.2-17.9 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 5.8-8.1 HA PRO 98 + HB2 PRO 409 far 0 97 0 - 7.9-24.7 HA PRO 98 + HB3 PRO 126 far 0 93 0 - 8.0-20.2 HA ARG 103 + HB2 PRO 409 far 0 97 0 - 9.1-28.5 HA ARG 103 + HB2 PRO 109 far 0 97 0 - 9.3-12.5 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 9.4-18.5 HA LEU 86 + HB2 PRO 109 far 0 87 0 - 9.9-15.0 Violated in 19 structures by 2.16 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 3 assignments used, quality = 0.97: H GLY 110 + HA PRO 109 OK 97 97 100 100 3.5-3.6 3.6=100 H GLU 113 - HA PRO 109 far 0 100 0 - 7.9-9.4 H GLU 113 - HA PRO 409 far 0 100 0 - 8.1-22.2 Violated in 0 structures by 0.00 A. Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 1.8-3.4 4.0=100 H GLU 113 - HB3 PRO 409 far 0 98 0 - 5.8-19.6 H GLU 113 - HB3 PRO 109 far 0 98 0 - 5.9-7.0 H GLY 110 - HB3 PRO 409 far 0 85 0 - 8.7-26.2 Violated in 0 structures by 0.00 A. Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 1 out of 4 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.3-4.2 4.0=100 H GLU 113 - HB2 PRO 409 far 0 100 0 - 6.5-20.3 H GLU 113 - HB2 PRO 109 far 0 100 0 - 7.1-8.2 H GLY 110 - HB2 PRO 409 far 0 97 0 - 9.9-27.0 Violated in 0 structures by 0.00 A. Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 5.23 A increased from 4.92 A): 1 out of 5 assignments used, quality = 0.76: H ALA 115 + HG3 PRO 109 OK 76 78 98 100 3.0-5.5 2.9/1682=93, 3704/2.3=86, 3701/2.3=85, 3.0/3887=83...(20) H ALA 115 - HG3 PRO 409 far 2 78 3 - 4.5-21.1 H VAL 104 - HG3 PRO 109 far 0 100 0 - 5.8-9.1 H VAL 104 - HG3 PRO 409 far 0 100 0 - 8.5-25.6 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.1-12.1 Violated in 4 structures by 0.02 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 12 assignments used, quality = 0.00: H GLY 121 + HG3 PRO 398 far 9 93 10 - 1.9-20.3 H VAL 104 + HG3 PRO 398 far 2 93 3 - 2.9-26.3 H ARG 124 + HG3 PRO 398 far 2 67 3 - 4.2-24.0 H GLY 121 + HG3 PRO 397 far 0 95 0 - 5.8-14.4 H VAL 104 + HG2 PRO 109 far 0 97 0 - 5.9-10.6 H ARG 124 + HG3 PRO 397 far 0 69 0 - 5.9-17.1 H ARG 124 + HG3 PRO 97 far 0 69 0 - 8.0-11.6 H VAL 104 + HG3 PRO 397 far 0 95 0 - 8.2-19.7 H VAL 104 + HG3 PRO 97 far 0 95 0 - 8.9-10.2 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.2-13.0 H VAL 104 + HG3 PRO 98 far 0 93 0 - 9.5-11.6 H GLY 121 + HG3 PRO 97 far 0 95 0 - 9.5-13.5 Violated in 14 structures by 1.31 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 5 assignments used, quality = 1.00: H SER 111 + HB3 PRO 109 OK 100 100 100 100 2.2-2.4 1261=100, 553/2.3=89, 3702/1.8=80, 537/4.0=79...(12) H GLN 107 - HB3 PRO 109 far 0 100 0 - 6.8-8.0 HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 7.1-9.8 H GLN 107 - HB3 PRO 409 far 0 100 0 - 7.5-28.5 H SER 111 - HB3 PRO 409 far 0 100 0 - 9.0-24.3 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 4 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.2-3.8 1283=89, 3704/1.8=80, 2.9/3686=71, 3698/2.3=52...(19) H ALA 115 - HB3 PRO 409 far 0 95 0 - 7.0-21.2 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.2-11.2 H VAL 104 - HB3 PRO 409 far 0 99 0 - 8.7-25.5 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 3.9-4.2 1261/1.8=97, 553/2.3=89, 537/4.0=79, 1262/2.3=77...(11) H GLN 107 - HB2 PRO 109 far 0 100 0 - 5.4-6.7 HE21 GLN 107 - HB2 PRO 109 far 0 65 0 - 5.5-8.3 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 5.7-18.8 H GLN 107 - HB2 PRO 409 far 0 100 0 - 7.0-28.5 H GLN 107 - HB3 PRO 126 far 0 98 0 - 8.9-21.9 H SER 111 - HB2 PRO 409 far 0 100 0 - 9.2-25.1 Violated in 0 structures by 0.00 A. Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 1 out of 4 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.2-3.8 1283=89, 3704/1.8=80, 2.9/3686=71, 3698/2.3=52...(19) H ALA 115 - HB3 PRO 409 far 0 95 0 - 7.0-21.2 H VAL 104 - HB3 PRO 109 far 0 99 0 - 8.2-11.2 H VAL 104 - HB3 PRO 409 far 0 99 0 - 8.7-25.5 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 8 assignments used, quality = 0.95: H ALA 115 + HB2 PRO 109 OK 95 95 100 100 2.7-4.2 1283/1.8=86, 3698/2.3=50, 2.9/1684=48, ~3686=46...(20) H GLY 128 - HB3 PRO 126 far 12 78 15 - 4.1-6.1 H ALA 115 - HB2 PRO 409 far 0 95 0 - 6.6-21.6 H VAL 104 - HB2 PRO 109 far 0 99 0 - 6.6-9.7 H VAL 104 - HB2 PRO 409 far 0 99 0 - 7.4-25.4 H VAL 104 - HB3 PRO 126 far 0 97 0 - 8.6-18.0 H GLY 121 - HB2 PRO 109 far 0 99 0 - 8.7-10.5 H GLY 121 - HB3 PRO 126 far 0 97 0 - 9.0-16.5 Violated in 2 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.97: H ARG 108 + HD2 PRO 109 OK 97 100 100 97 2.0-3.0 4.8=86, 1247/2.3=52, 1251/3675=48, 491/3707=19 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 3 out of 5 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 100 100 100 100 3.0-4.2 529/1.8=93, 491/3706=78, ~3616=55, 1233/6.6=50...(7) H SER 111 + HD2 PRO 109 OK 80 95 85 100 5.2-5.8 1261/3.0=88, 1262/2.3=84, 553/3.6=79, 3702/3.0=77...(9) HE21 GLN 107 + HD2 PRO 109 OK 49 85 68 86 4.3-6.9 3915/3939=37, 7.3/3706=36, 508/6.8=36, 3920/3675=28 H SER 111 - HD2 PRO 409 far 0 95 0 - 7.4-26.9 H GLN 107 - HD2 PRO 409 far 0 100 0 - 9.7-30.5 Violated in 0 structures by 0.00 A. Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 2 out of 4 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 3.9-5.1 529=97, 491/4.8=75, 3.3/3616=54, 1232/7.2=39...(7) H SER 111 + HD3 PRO 109 OK 90 95 95 100 4.3-5.4 1261/3.0=88, 1262/2.3=84, 553/3.6=79, 3702/3.0=77...(9) HE21 GLN 107 - HD3 PRO 109 far 2 85 3 - 5.7-8.5 H SER 111 - HD3 PRO 409 far 0 95 0 - 6.4-27.2 Violated in 0 structures by 0.00 A. Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 100 100 2.5-3.4 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 1 assignment used, quality = 0.94: HA PRO 109 + HA2 GLY 110 OK 94 100 100 94 4.5-4.7 5.2=72, 553/3.5=62, 3.8/3712=24, 3856/3712=16 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 11 assignments used, quality = 0.92: HG2 PRO 109 + HA2 GLY 110 OK 76 98 78 100 4.6-6.4 1254/2.9=87, 3.8/3711=73, 6.4=64, ~1256=62...(6) QB GLU 114 + HA2 GLY 110 OK 66 89 75 100 4.7-6.1 3857/3.5=76, 3856/3711=57, ~3871=55, ~1252=51...(8) QB GLU 114 - HA2 GLY 410 far 0 89 0 - 6.9-24.3 QB GLU 85 - HA2 GLY 110 far 0 68 0 - 6.9-10.6 QB GLN 105 - HA2 GLY 410 far 0 100 0 - 8.0-29.0 QB GLU 67 - HA2 GLY 410 far 0 71 0 - 8.1-22.6 QB GLN 105 - HA2 GLY 110 far 0 100 0 - 8.2-11.3 HG2 PRO 109 - HA2 GLY 410 far 0 98 0 - 9.0-28.0 HB2 LEU 118 - HA2 GLY 110 far 0 73 0 - 9.2-12.2 HB2 GLU 60 - HA2 GLY 410 far 0 60 0 - 9.5-19.7 HB2 PRO 112 - HA2 GLY 110 far 0 100 0 - 9.7-10.1 Violated in 1 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 = 0.76: QD1 LEU 89 + HA2 GLY 110 OK 76 93 83 99 3.6-5.6 3737/5.0=68, 3715/1.8=63, 3194/3.5=62, 1258/2.9=41...(6) QD2 LEU 93 - HA2 GLY 110 far 15 100 15 - 3.8-9.2 QD2 LEU 93 - HA2 GLY 410 far 0 100 0 - 6.9-22.6 QD1 LEU 89 - HA2 GLY 410 far 0 93 0 - 8.1-21.4 Violated in 1 structures by 0.01 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 5 assignments used, quality = 1.00: HB3 PRO 109 + HA2 GLY 110 OK 100 100 100 100 4.2-4.8 5.4=100 HB3 GLU 113 - HA2 GLY 410 far 2 65 3 - 5.7-23.6 HB3 PRO 112 - HA2 GLY 110 far 0 89 0 - 8.9-9.4 HB3 GLU 113 - HA2 GLY 110 far 0 65 0 - 9.2-11.0 QB ALA 61 - HA2 GLY 410 far 0 100 0 - 9.4-15.1 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 5.50 A increased from 4.76 A): 2 out of 4 assignments used, quality = 0.84: QD1 LEU 89 + HA3 GLY 110 OK 79 93 85 100 2.5-5.9 3713/1.8=82, 3737/5.0=68, 3194/3.5=62, 1258/2.9=41...(6) QD2 LEU 93 + HA3 GLY 110 OK 23 100 28 85 2.7-8.4 3266/6.4=46, 3276/7.1=40, 1258/2.9=39, ~1257=19 QD2 LEU 93 - HA3 GLY 410 far 0 100 0 - 7.1-22.4 QD1 LEU 89 - HA3 GLY 410 far 0 93 0 - 8.5-21.0 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA3 GLY 110 + HA3 GLY 110 OK 99 99 - 100 Peak 3717 from c13no.peaks (7.45, 3.82, 45.43 ppm; 4.25 A): 1 out of 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 2.9-3.4 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 1 out of 4 assignments used, quality = 1.00: H GLY 110 + HA2 GLY 110 OK 100 100 100 100 2.8-3.0 2.9=100 H GLU 113 - HA2 GLY 110 far 0 99 0 - 7.6-9.3 H GLU 113 - HA2 GLY 410 far 0 99 0 - 8.0-22.3 H GLY 110 - HA2 GLY 410 far 0 100 0 - 9.9-28.7 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 3.0-3.5 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 8.6-9.6 H SER 111 - HA3 GLY 410 far 0 99 0 - 8.7-26.6 Violated in 0 structures by 0.00 A. Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 1 out of 3 assignments used, quality = 0.96: H GLY 110 + HA3 GLY 110 OK 96 96 100 100 2.3-2.4 2.9=100 H GLU 113 - HA3 GLY 410 far 0 100 0 - 6.6-21.6 H GLU 113 - HA3 GLY 110 far 0 100 0 - 7.9-9.5 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 8 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA3 GLY 110 - HB3 SER 111 far 0 60 0 - 4.7-5.7 HA ARG 108 - HB3 SER 411 far 0 99 0 - 5.9-28.6 HA3 GLY 110 - HB3 SER 411 far 0 60 0 - 6.2-26.2 HA ALA 61 - HB3 SER 411 far 0 99 0 - 6.9-17.0 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.5-9.2 HB THR 56 - HB3 SER 411 far 0 85 0 - 9.1-21.7 HB2 SER 111 - HB3 SER 411 far 0 100 0 - 9.3-22.1 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.61 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.66: HA2 GLY 110 + HB3 SER 111 OK 66 76 98 90 3.9-4.8 6.3=40, 5.4/3739=37, ~559=31, 6.6/3733=30...(7) HA2 GLY 110 - HB3 SER 411 far 0 76 0 - 7.7-26.6 Violated in 4 structures by 0.04 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 - 8.4-22.1 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 2.4-3.1 3.8=100 H SER 111 - HB3 SER 411 far 0 100 0 - 7.9-23.9 H GLN 107 - HB3 SER 411 far 0 99 0 - 8.7-28.6 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 4.8-5.5 537/3.8=85, 2.9/3722=80, 559/3.0=67, 4.0/3739=65...(6) H GLU 113 + HB3 SER 111 OK 92 100 93 100 3.9-5.7 550/1.8=99, 549/3733=78, 545/3.0=70, 3816/4.9=47...(10) H GLY 110 - HB3 SER 411 far 0 96 0 - 5.8-25.7 H GLU 113 - HB3 SER 411 far 0 100 0 - 8.7-19.3 H VAL 88 - HB3 SER 111 far 0 60 0 - 9.3-13.4 Violated in 0 structures by 0.00 A. Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA SER 111 - HB2 SER 411 far 0 100 0 - 7.3-20.4 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 9 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 112 - HB2 SER 111 far 0 90 0 - 4.6-5.3 HA GLN 91 - HB2 SER 411 far 0 68 0 - 4.7-18.1 HA PRO 112 - HB2 SER 411 far 0 90 0 - 7.2-17.4 HA GLN 105 - HB2 SER 411 far 0 78 0 - 7.5-25.8 HA PHE 92 - HB2 SER 111 far 0 100 0 - 7.6-11.7 HA PHE 92 - HB2 SER 411 far 0 100 0 - 8.2-14.8 HA GLN 91 - HB2 SER 111 far 0 68 0 - 8.8-13.8 HB3 SER 111 - HB2 SER 411 far 0 100 0 - 9.3-22.1 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.0-3.9 1.8/3734=76, 4.9=57, ~3733=53, 3730/3.0=51...(9) HA2 GLY 110 - HB2 SER 111 far 0 90 0 - 5.4-5.9 HD3 PRO 112 - HB2 SER 411 far 0 60 0 - 7.1-18.2 HA2 GLY 110 - HB2 SER 411 far 0 90 0 - 7.3-24.9 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 7 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 3.0=100 HA3 GLY 110 - HA SER 111 far 0 60 0 - 4.4-4.5 HA ALA 61 - HA SER 411 far 0 99 0 - 6.6-15.6 HB2 SER 111 - HA SER 411 far 0 100 0 - 7.3-20.4 HA ARG 108 - HA SER 111 far 0 99 0 - 7.9-9.3 HA3 GLY 110 - HA SER 411 far 0 60 0 - 8.0-24.7 HA ARG 108 - HA SER 411 far 0 99 0 - 8.7-28.1 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 9 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.4 3.8=98, 1.8/3732=77, 2.3/3767=43, 3762/3.0=42...(13) HA2 GLY 110 - HA SER 111 far 0 100 0 - 4.4-4.8 HA GLU 113 - HA SER 411 far 0 81 0 - 6.6-17.3 HA GLU 113 - HA SER 111 far 0 81 0 - 6.8-7.6 HA ARG 66 - HA SER 111 far 0 85 0 - 8.1-12.8 HA ARG 66 - HA SER 411 far 0 85 0 - 8.7-15.2 HD3 PRO 112 - HA SER 411 far 0 95 0 - 9.1-18.5 HA ARG 48 - HA SER 111 far 0 92 0 - 9.7-14.8 HA2 GLY 110 - HA SER 411 far 0 100 0 - 9.7-25.2 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 10 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 GLN 91 - HA SER 411 far 0 85 0 - 5.2-19.3 HA PHE 92 - HA SER 111 far 0 100 0 - 6.2-10.9 HA GLN 91 - HA SER 111 far 0 85 0 - 6.9-11.9 HB3 SER 111 - HA SER 411 far 0 100 0 - 8.4-22.1 HA PHE 92 - HA SER 411 far 0 100 0 - 8.4-16.1 HA GLN 105 - HA SER 411 far 0 92 0 - 8.9-27.1 HA PRO 112 - HA SER 411 far 0 98 0 - 8.9-17.8 HA GLN 105 - HA SER 111 far 0 92 0 - 9.1-11.7 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 3 assignments used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.3-2.6 3.8=88, 1.8/3730=69, 3733/3.0=47, 3734/3.0=47...(12) HA GLN 64 - HA SER 411 far 2 95 3 - 3.7-19.3 HD2 PRO 112 - HA SER 411 far 0 100 0 - 7.5-18.9 Violated in 0 structures by 0.00 A. Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 1 out of 7 assignments used, quality = 0.98: HD2 PRO 112 + HB3 SER 111 OK 98 99 100 100 3.0-3.9 3763/1.8=69, 3732/3.0=63, 4.9=55, ~3728=51...(12) HA GLN 64 - HB3 SER 411 far 0 100 0 - 5.3-20.8 HA ALA 63 - HB3 SER 111 far 0 73 0 - 8.0-15.6 HA ALA 63 - HB3 SER 411 far 0 73 0 - 8.1-16.6 HA PHE 50 - HB3 SER 411 far 0 90 0 - 9.5-22.4 HA TYR 52 - HB3 SER 411 far 0 73 0 - 9.7-20.3 HD2 PRO 112 - HB3 SER 411 far 0 99 0 - 9.9-20.6 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 4 assignments used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.6-2.6 3763=87, 1.8/3728=75, 3732/3.0=64, 3733/1.8=61...(9) HA GLN 64 - HB2 SER 411 far 4 81 5 - 3.9-19.1 HA PHE 50 - HB2 SER 411 far 0 100 0 - 8.0-20.7 HD2 PRO 112 - HB2 SER 411 far 0 99 0 - 8.8-19.0 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 3.3-3.9 3.8=100 H SER 111 - HB2 SER 411 far 0 100 0 - 6.8-22.2 H GLN 107 - HB2 SER 411 far 0 99 0 - 9.1-27.4 Violated in 0 structures by 0.00 A. Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.3-4.4 550=100, 549/3763=58, 545/3.0=52, 5.6/3728=38...(9) H GLY 110 - HB2 SER 411 far 0 96 0 - 5.1-24.0 H GLY 110 - HB2 SER 111 far 0 96 0 - 5.7-6.6 H VAL 88 - HB2 SER 111 far 0 60 0 - 7.7-11.9 H GLU 113 - HB2 SER 411 far 0 100 0 - 8.5-17.9 H VAL 88 - HB2 SER 411 far 0 60 0 - 9.5-16.1 Violated in 1 structures by 0.01 A. Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 89 + HA SER 111 OK 89 92 100 97 1.9-3.9 3193=76, 3753/3.8=36, 3775/3732=36, 3194/3.0=31...(8) QD2 LEU 93 - HA SER 111 far 0 100 0 - 4.2-8.6 QD2 LEU 93 - HA SER 411 far 0 100 0 - 5.0-19.1 QD1 LEU 89 - HA SER 411 far 0 92 0 - 5.3-17.5 Violated in 1 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 1 out of 14 assignments used, quality = 0.85: QB GLU 114 + HB3 SER 111 OK 85 95 100 90 2.1-4.2 3857/3.8=72, ~572=35, 3856/8.8=19, 6.3/3725=18 HG2 PRO 109 - HB3 SER 111 far 7 100 8 - 5.1-7.0 QB GLU 85 - HB3 SER 111 far 6 78 8 - 4.8-8.8 HG2 PRO 109 - HB3 SER 411 far 2 100 3 - 4.9-24.5 HB2 GLU 60 - HB3 SER 411 far 0 71 0 - 5.7-16.9 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 5.9-7.1 QB GLU 67 - HB3 SER 411 far 0 81 0 - 7.1-19.4 QB GLN 105 - HB3 SER 411 far 0 99 0 - 8.1-25.4 HB2 LEU 118 - HB3 SER 111 far 0 83 0 - 8.2-11.9 QB GLN 59 - HB3 SER 111 far 0 98 0 - 8.9-12.3 QB GLU 114 - HB3 SER 411 far 0 95 0 - 9.1-21.7 QB GLN 59 - HB3 SER 411 far 0 98 0 - 9.2-15.4 QB GLU 85 - HB3 SER 411 far 0 78 0 - 9.7-18.8 QB GLU 67 - HB3 SER 111 far 0 81 0 - 9.9-18.5 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 7 assignments used, quality = 0.86: HB3 PRO 109 + HB3 SER 111 OK 86 99 95 91 3.9-5.2 1261/3.8=69, 5.4/3722=42, 3740/1.8=35, 4.0/3725=25 HB3 GLU 113 - HB3 SER 111 far 2 73 3 - 5.1-6.9 HB3 GLU 113 - HB3 SER 411 far 0 73 0 - 6.0-21.2 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.0-6.9 HB3 PRO 109 - HB3 SER 411 far 0 99 0 - 7.1-24.1 QB ALA 61 - HB3 SER 411 far 0 100 0 - 7.3-12.7 HB3 PRO 112 - HB3 SER 411 far 0 93 0 - 8.8-17.4 Violated in 1 structures by 0.02 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.50 A increased from 5.00 A): 1 out of 7 assignments used, quality = 0.82: HB3 PRO 109 + HB2 SER 111 OK 82 92 100 89 4.4-5.7 1261/3.8=77, 3739/1.8=52 QB ARG 66 - HB2 SER 111 far 5 97 5 - 5.6-12.8 QB ALA 61 - HB2 SER 411 far 0 78 0 - 6.2-11.3 HB3 PRO 109 - HB2 SER 411 far 0 92 0 - 6.2-22.6 QB ARG 66 - HB2 SER 411 far 0 97 0 - 7.6-14.2 QB ALA 61 - HB2 SER 111 far 0 78 0 - 8.9-12.5 HG LEU 96 - HB2 SER 111 far 0 100 0 - 9.9-15.2 Violated in 4 structures by 0.02 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 1 out of 10 assignments used, quality = 0.33: HG3 GLU 114 + HA PRO 112 OK 33 100 35 95 4.0-7.5 3865/3804=55, 4.9/3803=43, 6.2/3742=42, 3863/5.9=38...(7) HB2 LEU 89 - HA PRO 112 far 17 100 18 - 4.4-6.4 HB2 GLN 64 - HA PRO 412 far 11 90 13 - 2.6-16.6 HB VAL 119 - HA PRO 112 far 0 100 0 - 6.9-12.1 HB2 LEU 89 - HA PRO 412 far 0 100 0 - 7.3-16.1 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 7.4-11.7 HG2 PRO 58 - HA PRO 412 far 0 99 0 - 8.2-12.9 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 8.3-12.9 HG3 GLU 67 - HA PRO 412 far 0 95 0 - 9.3-19.8 HG3 GLU 114 - HA PRO 412 far 0 100 0 - 9.7-19.9 Violated in 17 structures by 1.17 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 4 assignments used, quality = 0.90: QB ALA 115 + HA PRO 112 OK 90 100 98 93 1.9-3.9 2.9/3804=43, 3.6/3805=35, 1680/3744=28, 1687/108=19...(13) HG LEU 62 - HA PRO 112 far 17 99 18 - 1.7-5.8 QB ALA 115 - HA PRO 412 far 0 100 0 - 6.1-13.7 HG LEU 62 - HA PRO 412 far 0 99 0 - 6.6-10.4 Violated in 1 structures by 0.02 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 12 assignments used, quality = 0.45: QG1 VAL 88 + HA PRO 112 OK 45 100 45 100 3.2-5.9 3796/2.3=80, 3794/2.3=69, 3777/3.8=62, 3789/3.8=54...(12) QD1 LEU 93 - HA PRO 112 poor 14 60 23 - 3.3-7.8 QD1 LEU 93 - HA PRO 412 far 2 60 3 - 3.4-17.1 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 4.9-7.7 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 5.2-7.5 HB3 LEU 96 - HA PRO 412 far 0 93 0 - 6.1-16.4 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 6.9-12.0 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 7.4-12.6 QG1 VAL 88 - HA PRO 412 far 0 100 0 - 7.5-9.9 QD1 ILE 100 - HA PRO 112 far 0 68 0 - 8.2-10.8 QD1 LEU 118 - HA PRO 412 far 0 68 0 - 8.5-17.1 QD2 LEU 118 - HA PRO 412 far 0 98 0 - 9.9-16.9 Violated in 14 structures by 0.60 A. Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 4.01 A increased from 3.38 A): 1 out of 6 assignments used, quality = 0.81: QD2 LEU 89 + HA PRO 112 OK 81 90 93 97 2.1-4.3 3776/3.8=57, 3795/2.3=52, 1680/3742=40, 3793/2.3=34...(11) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 4.5-7.5 QD2 LEU 89 - HA PRO 412 far 0 90 0 - 5.3-14.4 QD1 LEU 65 - HA PRO 412 far 0 100 0 - 5.7-8.7 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.3-11.7 QD1 LEU 87 - HA PRO 412 far 0 93 0 - 9.7-13.7 Violated in 3 structures by 0.09 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 5.03 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 62 + HA PRO 112 OK 79 85 93 100 1.6-5.7 3792/2.3=92, 2.1/3746=90, 3791/2.3=79, 3.1/1873=62...(26) QD1 LEU 62 - HA PRO 412 far 13 85 15 - 4.3-7.3 Violated in 4 structures by 0.07 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 2 assignments used, quality = 0.37: QD2 LEU 62 + HA PRO 112 OK 37 100 38 100 2.6-6.2 3752/2.3=59, 3751/2.3=59, 2.1/3745=57, 3747/3.8=54...(22) QD2 LEU 62 - HA PRO 412 far 2 100 3 - 4.2-7.9 Violated in 20 structures by 1.20 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 3 assignments used, quality = 0.22: QD2 LEU 62 + HG3 PRO 112 OK 22 100 23 100 3.4-5.9 2.1/3779=73, 3752/2.3=56, 3751/2.3=55, 4207/3777=54...(18) QD2 LEU 62 - HG3 PRO 412 far 10 100 10 - 3.9-7.1 HB3 ARG 44 - HG3 PRO 412 far 0 96 0 - 8.5-19.2 Violated in 19 structures by 1.22 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.50 A increased from 4.57 A): 2 out of 2 assignments used, quality = 0.82: QD1 LEU 62 + HG3 PRO 112 OK 76 85 90 100 2.2-6.0 2.1/3779=98, 2.1/3747=98, 3792/2.3=98, 3791/2.3=88...(21) QD1 LEU 62 + HG3 PRO 412 OK 25 85 30 97 5.1-7.4 ~4264=75, ~4266=73, ~3749=17, ~3752=14...(10) Violated in 1 structures by 0.01 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 5.50 A increased from 4.88 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 62 + HG2 PRO 112 OK 97 100 98 100 3.3-5.7 3747/1.8=99, 3751/2.3=88, 3148/4232=85, ~3779=80...(21) QD2 LEU 62 + HG2 PRO 412 OK 36 100 38 97 4.2-7.1 ~4265=73, ~4267=71, 3834/7.6=26, 3752/2.3=18...(6) HB3 ARG 44 - HG2 PRO 412 far 0 96 0 - 8.5-18.5 HB3 ARG 44 - HG2 PRO 112 far 0 96 0 - 9.2-15.7 QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 9.5-12.4 QD1 LEU 73 - HG2 PRO 412 far 0 100 0 - 10.0-13.4 Violated in 1 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): 1 out of 2 assignments used, quality = 0.88: QD1 LEU 62 + HG2 PRO 112 OK 88 96 93 100 2.4-5.9 3792/2.3=95, 3791/2.3=90, ~3779=80, ~3747=80...(20) QD1 LEU 62 - HG2 PRO 412 far 7 96 8 - 5.1-7.6 Violated in 5 structures by 0.08 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.86 A increased from 4.32 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PRO 112 OK 97 100 98 100 1.8-4.9 3747/2.3=86, 3746/2.3=84, 2.1/3791=79, 3752/1.8=75...(28) QD2 LEU 62 - HB3 PRO 412 poor 20 100 20 - 3.5-7.1 HB3 ARG 44 - HB3 PRO 112 far 0 96 0 - 9.0-15.7 Violated in 5 structures by 0.11 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 4.21 A increased from 3.96 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 62 + HB2 PRO 112 OK 95 100 95 100 2.0-4.3 2.1/3792=77, 3747/2.3=70, 3746/2.3=67, 3751/1.8=60...(29) QD2 LEU 62 + HB2 PRO 412 OK 22 100 25 88 3.9-5.8 ~4267=49, 4215/152=37, 5.1/897=21, 4216/159=14...(10) HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 7.2-11.6 HB3 ARG 44 - HB2 PRO 412 far 0 96 0 - 10.0-19.2 Violated in 2 structures by 0.04 A. Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 1.6-4.2 3775/1.8=74, ~3776=63, 3737/3.8=60, 3.1/3758=58...(15) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 5.1-8.4 QD1 LEU 89 - HD3 PRO 412 far 0 68 0 - 5.1-15.6 QD2 LEU 93 - HD3 PRO 412 far 0 99 0 - 5.1-17.5 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 = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 2.1-4.8 1.8/3758=89, 3.1/3753=76, ~3776=60, ~3775=54...(12) HB3 LEU 62 + HD3 PRO 112 OK 29 78 38 100 4.5-7.5 1873/3.6=61, ~3779=55, ~3747=53, ~3792=46...(21) HB3 LEU 65 - HD3 PRO 412 far 2 95 3 - 5.5-12.0 HB3 LEU 89 - HD3 PRO 412 far 0 100 0 - 5.9-16.7 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 6.3-10.8 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 6.5-10.1 HB3 LEU 86 - HD3 PRO 412 far 0 100 0 - 7.2-17.7 HB3 LEU 62 - HD3 PRO 412 far 0 78 0 - 7.4-11.9 Violated in 0 structures by 0.00 A. Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 2.3-3.0 2.3=100 HG3 PRO 112 - HD3 PRO 412 far 0 100 0 - 5.9-14.6 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 5.9-11.6 HG2 GLN 91 - HD3 PRO 412 far 0 97 0 - 6.0-13.2 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 6.3-9.6 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 6.4-11.5 HG LEU 87 - HD3 PRO 412 far 0 87 0 - 7.8-14.7 HG LEU 86 - HD3 PRO 412 far 0 81 0 - 8.3-20.0 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 10 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 GLU 113 - HD3 PRO 412 far 2 85 3 - 4.3-17.2 QB ALA 61 - HD3 PRO 412 far 0 99 0 - 5.5-9.9 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 5.9-6.8 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 6.1-7.4 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 7.0-10.8 HB3 PRO 112 - HD3 PRO 412 far 0 98 0 - 7.4-14.0 HG LEU 96 - HD3 PRO 112 far 0 71 0 - 8.8-14.7 HB3 PRO 109 - HD3 PRO 412 far 0 95 0 - 9.4-20.9 QB ARG 46 - HD3 PRO 412 far 0 71 0 - 9.6-18.7 Violated in 0 structures by 0.00 A. Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 1 out of 5 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100 HG2 PRO 112 - HD3 PRO 412 far 0 97 0 - 7.0-14.1 HG2 GLN 59 - HD3 PRO 412 far 0 73 0 - 7.8-15.2 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 8.8-11.7 HG2 GLN 59 - HD3 PRO 112 far 0 73 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 1 out of 6 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 1.4-4.1 3.1/3753=68, 1.8/3754=54, ~3776=51, ~3775=46...(12) HB2 GLN 64 - HD3 PRO 412 far 15 100 15 - 1.2-17.2 HG3 GLU 114 - HD3 PRO 112 far 13 87 15 - 4.9-8.7 HB2 LEU 89 - HD3 PRO 412 far 2 78 3 - 5.0-15.8 HG3 GLU 85 - HD3 PRO 112 far 0 60 0 - 5.1-10.5 QB GLN 107 - HD3 PRO 112 far 0 97 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 2 assignments used, quality = 0.00: HG LEU 68 + HD3 PRO 412 far 0 97 0 - 5.0-18.2 HB3 PRO 58 + HD3 PRO 112 far 0 73 0 - 9.2-13.8 Violated in 20 structures by 5.94 A. Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 11 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.9 HA3 GLY 94 - HD2 PRO 412 far 0 78 0 - 5.6-18.4 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 6.0-11.5 HA LEU 62 - HD2 PRO 412 far 0 60 0 - 6.2-12.0 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 6.3-10.6 HA2 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.8-7.0 HD3 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.0-16.7 HA GLU 113 - HD2 PRO 412 far 0 96 0 - 7.4-15.8 HA ARG 66 - HD2 PRO 412 far 0 97 0 - 7.5-12.8 HA2 GLY 110 - HD2 PRO 412 far 0 98 0 - 8.6-23.3 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 4 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 64 - HD3 PRO 412 far 9 93 10 - 2.4-17.2 HD2 PRO 112 - HD3 PRO 412 far 0 100 0 - 7.0-16.7 HA PHE 50 - HD3 PRO 412 far 0 99 0 - 9.7-19.2 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 7 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.0-3.9 3734/1.8=86, 4.9=77, 3.0/3730=71, ~3733=64...(9) HA ALA 61 - HD3 PRO 412 far 0 90 0 - 5.0-13.7 HA3 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.3-6.9 HB2 SER 111 - HD3 PRO 412 far 0 98 0 - 7.1-18.2 HA3 GLY 110 - HD3 PRO 412 far 0 83 0 - 8.7-22.4 HA ARG 108 - HD3 PRO 112 far 0 92 0 - 9.4-11.5 HA ALA 61 - HD3 PRO 112 far 0 90 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 1 out of 7 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.6-2.6 3734=99, 1.8/3733=80, 3728/1.8=80, 3.0/3732=71...(9) HA ALA 61 - HD2 PRO 412 far 0 98 0 - 5.1-13.9 HA3 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.8-7.0 HA3 GLY 110 - HD2 PRO 412 far 0 65 0 - 7.0-22.8 HB2 SER 111 - HD2 PRO 412 far 0 100 0 - 8.8-19.0 HA ARG 108 - HD2 PRO 412 far 0 99 0 - 9.0-26.1 HB THR 56 - HD2 PRO 412 far 0 89 0 - 9.4-20.0 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 2.3-2.4 3.8=100 HA SER 111 - HD3 PRO 412 far 0 99 0 - 9.1-18.5 Violated in 0 structures by 0.00 A. Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.3-2.6 3.8=100 HA SER 111 - HD2 PRO 412 far 0 100 0 - 7.5-18.9 Violated in 0 structures by 0.00 A. Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.4-4.7 3732/2.3=86, 3730/2.3=85, 3767/1.8=68, 5.7=65...(12) HA SER 111 - HG3 PRO 412 far 0 90 0 - 6.9-16.8 Violated in 0 structures by 0.00 A. Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 1 out of 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.4-4.6 3732/2.3=95, 3730/2.3=93, 3766/1.8=65, 5.7=62...(12) HA SER 111 - HG2 PRO 412 far 0 100 0 - 8.2-16.4 Violated in 0 structures by 0.00 A. Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 2 out of 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 3.0-3.9 3733=96, 1.8/3734=79, 3.0/3732=70, ~3728=56...(12) HA GLN 91 - HD2 PRO 412 far 7 93 8 - 2.8-16.9 HA PHE 92 - HD2 PRO 112 far 0 98 0 - 6.4-10.4 HA PRO 112 - HD2 PRO 412 far 0 100 0 - 6.8-16.0 HA PHE 92 - HD2 PRO 412 far 0 98 0 - 6.9-13.8 HA GLN 59 - HD2 PRO 112 far 0 63 0 - 7.1-10.9 HA GLN 91 - HD2 PRO 112 far 0 93 0 - 7.9-12.1 HA GLN 59 - HD2 PRO 412 far 0 63 0 - 9.3-12.6 HA GLN 105 - HD2 PRO 412 far 0 97 0 - 9.8-25.1 HB3 SER 111 - HD2 PRO 412 far 0 97 0 - 9.9-20.6 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 10 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.6-3.6 3.6=100 HB3 SER 111 - HD3 PRO 112 poor 19 97 20 - 4.2-4.9 HA GLN 91 - HD3 PRO 412 far 12 93 13 - 3.6-17.2 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 4.8-9.3 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 6.2-10.5 HA PHE 92 - HD3 PRO 412 far 0 98 0 - 6.9-14.1 HA GLN 59 - HD3 PRO 112 far 0 63 0 - 7.0-10.6 HA PRO 112 - HD3 PRO 412 far 0 100 0 - 8.0-15.7 HB3 SER 111 - HD3 PRO 412 far 0 97 0 - 8.4-19.8 HA GLN 59 - HD3 PRO 412 far 0 63 0 - 8.6-11.5 Violated in 0 structures by 0.00 A. Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.8-14.7 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 10.0-13.0 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.75 A increased from 4.47 A): 1 out of 3 assignments used, quality = 0.60: HB2 GLU 113 + HD2 PRO 112 OK 60 65 98 93 3.9-5.0 1268/549=78, 8.0=21, ~3801=17, 8.6/3763=17...(8) HG LEU 68 - HD2 PRO 412 far 2 100 3 - 4.1-18.6 HB2 GLU 113 - HD2 PRO 412 far 0 65 0 - 5.6-17.1 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 9 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 6.3-12.8 HG2 GLN 91 - HD2 PRO 412 far 0 97 0 - 6.3-12.9 HG LEU 87 - HD2 PRO 112 far 0 87 0 - 7.5-12.0 HG3 PRO 112 - HD2 PRO 412 far 0 100 0 - 7.5-15.3 HG2 GLN 91 - HD2 PRO 112 far 0 97 0 - 7.8-10.9 HG LEU 86 - HD2 PRO 412 far 0 81 0 - 8.1-20.3 HG LEU 87 - HD2 PRO 412 far 0 87 0 - 8.3-15.1 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 9.4-13.3 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 10 assignments used, quality = 0.98: HB3 PRO 112 + HD2 PRO 112 OK 98 98 100 100 3.9-3.9 3.0=100 HB3 GLU 113 - HD2 PRO 112 far 2 85 3 - 4.6-6.0 HB3 GLU 113 - HD2 PRO 412 far 0 85 0 - 5.2-18.1 QB ALA 61 - HD2 PRO 412 far 0 99 0 - 5.9-10.2 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.0-6.7 HB3 PRO 112 - HD2 PRO 412 far 0 98 0 - 6.3-14.2 HB3 PRO 109 - HD2 PRO 412 far 0 95 0 - 7.7-21.3 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 7.8-11.6 QB ARG 46 - HD2 PRO 412 far 0 71 0 - 8.2-19.0 HG LEU 96 - HD2 PRO 112 far 0 71 0 - 9.6-15.2 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): 2 out of 8 assignments used, quality = 0.86: HB3 LEU 89 + HD2 PRO 112 OK 80 100 80 100 3.4-6.3 3.1/3775=81, ~3758=75, ~3776=67, 3754/1.8=67...(9) HB3 LEU 62 + HD2 PRO 112 OK 32 92 35 100 4.3-8.4 1873/3.6=78, ~3779=62, ~3747=60, ~3792=52...(20) HB3 LEU 89 - HD2 PRO 412 far 5 100 5 - 4.6-17.1 HB3 LEU 65 - HD2 PRO 412 far 4 83 5 - 5.1-12.3 HB3 LEU 86 - HD2 PRO 412 far 0 98 0 - 6.5-18.4 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 6.6-12.1 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.0-11.5 HB3 LEU 62 - HD2 PRO 412 far 0 92 0 - 8.0-11.5 Violated in 3 structures by 0.06 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 1 out of 4 assignments used, quality = 0.56: QD1 LEU 89 + HD2 PRO 112 OK 56 68 83 100 2.0-5.4 3753/1.8=82, ~3776=66, 3737/3732=66, ~3758=44...(13) QD1 LEU 89 - HD2 PRO 412 far 3 68 5 - 3.6-15.9 QD2 LEU 93 - HD2 PRO 412 far 2 99 3 - 4.7-17.3 QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.1-9.3 Violated in 5 structures by 0.13 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 7 assignments used, quality = 0.00: QD2 LEU 89 - HG3 PRO 112 poor 19 90 23 94 2.1-4.6 3795/2.3=35, 3744/3.8=33, ~3753=25, ~3775=24...(13) QD2 LEU 89 - HG3 PRO 412 far 5 90 5 - 2.4-13.8 QD1 LEU 65 - HG3 PRO 412 far 3 100 3 - 3.6-7.1 QD1 LEU 65 - HG3 PRO 112 far 0 100 0 - 4.7-7.1 QD1 LEU 87 - HG3 PRO 112 far 0 93 0 - 5.4-9.8 QD1 LEU 87 - HG3 PRO 412 far 0 93 0 - 7.1-11.5 QD1 LEU 84 - HG3 PRO 112 far 0 93 0 - 8.8-12.0 Violated in 19 structures by 0.69 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 12 assignments used, quality = 0.57: QG1 VAL 88 + HG3 PRO 112 OK 57 100 58 99 1.8-4.9 3796/2.3=59, 3789/1.8=56, 3794/2.3=48, ~4232=43...(12) QG1 VAL 88 - HG3 PRO 412 far 0 100 0 - 4.6-8.0 QD1 LEU 93 - HG3 PRO 412 far 0 60 0 - 5.5-16.1 QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 6.1-10.6 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 6.5-10.6 QD2 LEU 86 - HG3 PRO 412 far 0 90 0 - 7.6-15.1 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 7.6-9.4 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 7.8-10.2 QD1 LEU 118 - HG3 PRO 412 far 0 68 0 - 8.7-17.3 HB3 LEU 96 - HG3 PRO 412 far 0 93 0 - 9.2-16.2 HB3 LEU 96 - HG3 PRO 112 far 0 93 0 - 9.3-15.2 QD2 LEU 118 - HG3 PRO 412 far 0 98 0 - 10.0-17.3 Violated in 11 structures by 0.39 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 88 + HG3 PRO 112 far 17 99 18 - 2.8-6.6 QG2 VAL 88 + HG3 PRO 412 far 0 99 0 - 5.0-9.3 QG1 VAL 119 + HG3 PRO 112 far 0 68 0 - 7.8-10.6 QG1 VAL 119 + HG3 PRO 412 far 0 68 0 - 8.9-13.8 Violated in 20 structures by 1.17 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 1 out of 8 assignments used, quality = 0.23: HG LEU 62 + HG3 PRO 112 OK 23 63 38 100 2.8-5.5 2.1/3747=71, ~3792=45, ~3791=38, ~3751=36...(21) HB3 LEU 65 - HG3 PRO 412 far 5 90 5 - 3.5-10.6 HB3 LEU 93 - HG3 PRO 412 far 0 100 0 - 5.4-16.9 HG LEU 62 - HG3 PRO 412 far 0 63 0 - 5.8-9.7 HB3 LEU 65 - HG3 PRO 112 far 0 90 0 - 6.4-10.8 HB3 LEU 86 - HG3 PRO 412 far 0 65 0 - 6.8-17.2 HB3 LEU 93 - HG3 PRO 112 far 0 100 0 - 8.1-12.5 HB3 LEU 86 - HG3 PRO 112 far 0 65 0 - 8.2-12.7 Violated in 19 structures by 0.78 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 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 HA ARG 66 - HG3 PRO 112 far 5 97 5 - 3.5-10.8 HA LEU 62 - HG3 PRO 412 far 0 60 0 - 4.0-9.8 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 4.0-9.4 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.1-4.4 HA3 GLY 94 - HG3 PRO 412 far 0 78 0 - 4.6-16.1 HD3 PRO 112 - HG3 PRO 412 far 0 100 0 - 5.9-14.6 HA ARG 66 - HG3 PRO 412 far 0 97 0 - 6.6-11.0 HA GLU 113 - HG3 PRO 412 far 0 96 0 - 7.2-13.8 HA ARG 48 - HG3 PRO 412 far 0 73 0 - 8.3-15.3 HA2 GLY 110 - HG3 PRO 112 far 0 98 0 - 8.9-9.1 HA2 GLY 110 - HG3 PRO 412 far 0 98 0 - 9.0-21.3 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 9.3-13.8 HD3 PRO 58 - HG3 PRO 412 far 0 100 0 - 9.6-15.5 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLN 64 - HG3 PRO 412 lone 0 93 28 0 1.8-15.4 HA PHE 50 - HG3 PRO 412 far 0 99 0 - 7.0-17.2 HD2 PRO 112 - HG3 PRO 412 far 0 100 0 - 7.5-15.3 HA GLN 64 - HG3 PRO 112 far 0 93 0 - 7.8-14.0 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 1 out of 13 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA ARG 66 - HG2 PRO 112 far 7 97 8 - 3.8-9.1 HA GLU 113 - HG2 PRO 112 far 5 96 5 - 4.2-6.0 HA LEU 62 - HG2 PRO 412 far 2 60 3 - 4.2-9.7 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 4.3-8.4 HA3 GLY 94 - HG2 PRO 412 far 0 78 0 - 5.4-16.9 HA ARG 66 - HG2 PRO 412 far 0 97 0 - 5.9-10.9 HD3 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.0-14.1 HA GLU 113 - HG2 PRO 412 far 0 96 0 - 7.6-13.4 HA2 GLY 110 - HG2 PRO 112 far 0 98 0 - 8.9-9.3 HA ARG 48 - HG2 PRO 412 far 0 73 0 - 8.9-14.6 HA ARG 48 - HG2 PRO 112 far 0 73 0 - 9.4-12.9 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLN 64 - HG2 PRO 412 lone 0 93 30 0 2.7-15.2 HA GLN 64 - HG2 PRO 112 far 0 93 0 - 7.7-12.9 HD2 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.8-14.7 HA PHE 50 - HG2 PRO 412 far 0 99 0 - 8.5-17.2 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 1 out of 14 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 85 - HG2 PRO 112 far 0 81 0 - 4.0-7.2 HB2 GLU 60 - HG2 PRO 412 far 0 73 0 - 4.9-13.6 QB GLU 67 - HG2 PRO 412 far 0 83 0 - 5.3-14.7 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 5.6-8.1 QB GLN 59 - HG2 PRO 112 far 0 99 0 - 5.9-9.6 QB GLN 59 - HG2 PRO 412 far 0 99 0 - 6.7-11.1 HB2 PRO 112 - HG2 PRO 412 far 0 100 0 - 7.1-11.5 QB GLU 67 - HG2 PRO 112 far 0 83 0 - 7.1-13.0 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 7.8-9.9 HB3 PRO 58 - HG2 PRO 112 far 0 65 0 - 8.1-13.4 HG2 PRO 109 - HG2 PRO 412 far 0 100 0 - 8.1-19.7 QB GLU 85 - HG2 PRO 412 far 0 81 0 - 8.2-13.5 QB GLU 114 - HG2 PRO 412 far 0 96 0 - 9.9-16.8 Violated in 0 structures by 0.00 A. Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 1 out of 10 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 4.0-6.9 QB ALA 61 - HG2 PRO 412 far 0 99 0 - 4.8-8.2 HB3 GLU 113 - HG2 PRO 412 far 0 85 0 - 5.6-15.6 HB3 PRO 112 - HG2 PRO 412 far 0 98 0 - 5.6-12.0 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 6.3-9.8 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 7.3-8.6 QB ARG 46 - HG2 PRO 412 far 0 71 0 - 8.8-16.7 HG LEU 96 - HG2 PRO 112 far 0 71 0 - 9.2-14.6 HB3 PRO 109 - HG2 PRO 412 far 0 95 0 - 9.2-18.9 Violated in 0 structures by 0.00 A. Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLN 91 - HG2 PRO 412 far 0 97 0 - 3.9-10.9 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 5.6-10.4 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 5.7-8.6 HG3 PRO 112 - HG2 PRO 412 far 0 100 0 - 6.4-12.7 HG LEU 87 - HG2 PRO 412 far 0 87 0 - 6.6-13.0 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.8-12.2 HG LEU 86 - HG2 PRO 412 far 0 81 0 - 8.2-17.9 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 9.3-12.8 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 5.50 A increased from 4.41 A): 1 out of 8 assignments used, quality = 0.65: HB3 LEU 89 + HG2 PRO 112 OK 65 71 93 100 2.0-5.9 ~3776=75, 3.9/3811=72, ~3758=69, ~3753=56...(13) HB3 LEU 89 - HG2 PRO 412 far 7 71 10 - 4.9-15.0 HB3 LEU 65 - HG2 PRO 412 far 5 98 5 - 3.5-9.8 HB3 LEU 65 - HG2 PRO 112 far 2 98 3 - 5.7-9.1 HB3 LEU 86 - HG2 PRO 412 far 0 83 0 - 6.6-16.5 HB3 LEU 93 - HG2 PRO 412 far 0 97 0 - 6.9-17.3 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.4-11.0 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 8.0-11.7 Violated in 1 structures by 0.02 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 5.30 A increased from 4.99 A): 1 out of 3 assignments used, quality = 0.94: QG2 VAL 88 + HG2 PRO 112 OK 94 99 95 100 2.8-5.3 4232=99, 2.1/3789=95, ~3777=83, ~3796=72...(11) QG2 VAL 88 - HG2 PRO 412 far 5 99 5 - 4.0-8.5 QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 8.0-11.0 Violated in 3 structures by 0.06 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 10 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 1.6-3.9 3777/1.8=90, 2.1/4232=84, 3796/2.3=77, 3794/2.3=66...(12) QG1 VAL 88 - HG2 PRO 412 far 0 100 0 - 5.1-7.7 QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 5.7-9.7 QD1 LEU 93 - HG2 PRO 412 far 0 60 0 - 6.1-16.4 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.4-10.2 QD2 LEU 86 - HG2 PRO 412 far 0 90 0 - 7.3-14.3 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 8.2-10.3 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 8.4-10.6 HB3 LEU 96 - HG2 PRO 412 far 0 93 0 - 9.8-17.1 HB3 LEU 96 - HG2 PRO 112 far 0 93 0 - 9.8-15.6 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 7 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 112 far 16 92 18 - 3.8-6.1 QD1 LEU 65 + HG2 PRO 412 far 14 92 15 - 3.0-6.9 QD1 LEU 87 + HG2 PRO 112 far 3 60 5 - 4.2-8.6 QD2 LEU 93 + HG2 PRO 412 far 0 60 0 - 5.4-15.7 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 6.2-9.5 QD1 LEU 87 + HG2 PRO 412 far 0 60 0 - 6.3-10.7 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 7.8-11.1 Violated in 14 structures by 0.27 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.72 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 1.4-4.9 3792/1.8=91, 2.1/3751=72, 3745/2.3=65, 3750/2.3=57...(26) QD1 LEU 62 - HB3 PRO 412 far 14 96 15 - 3.5-6.3 Violated in 2 structures by 0.01 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.79: QD1 LEU 62 + HB2 PRO 112 OK 79 85 93 100 1.2-4.3 3791/1.8=56, 2.1/3752=54, 3745/2.3=47, ~3747=41...(27) QD1 LEU 62 - HB2 PRO 412 far 6 85 8 - 4.0-5.9 Violated in 2 structures by 0.03 A. Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.84 A increased from 4.08 A): 2 out of 7 assignments used, quality = 0.90: QD2 LEU 89 + HB2 PRO 112 OK 86 90 95 100 3.0-5.2 3776/2.3=97, 3744/2.3=89, 3795/1.8=76, ~3753=48...(15) QD1 LEU 65 + HB2 PRO 112 OK 31 100 48 65 3.9-6.1 2361/3752=36, 2361/4264=19, 3795/1.8=14, 149/152=11...(6) QD1 LEU 65 - HB2 PRO 412 poor 13 100 20 64 3.6-6.6 4289/152=47, 906/897=19, 4281/2266=9, 2361/3752=8 QD2 LEU 89 - HB2 PRO 412 far 5 90 5 - 3.6-12.6 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 6.1-9.8 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.4-10.6 QD1 LEU 87 - HB2 PRO 412 far 0 93 0 - 8.3-11.9 Violated in 2 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 4.46 A increased from 3.96 A): 1 out of 13 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 1.8-4.6 3796/1.8=89, 3777/2.3=87, 3789/2.3=75, 3743/2.3=73...(17) QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 5.3-9.8 QD1 LEU 93 - HB2 PRO 412 far 0 60 0 - 5.3-15.3 QG1 VAL 88 - HB2 PRO 412 far 0 100 0 - 5.3-7.8 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 7.0-9.1 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 7.2-9.3 HB3 LEU 96 - HB2 PRO 112 far 0 93 0 - 7.2-13.3 HB3 LEU 96 - HB2 PRO 412 far 0 93 0 - 7.4-14.9 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 7.6-11.9 QD2 LEU 86 - HB3 PRO 38 far 0 73 0 - 8.7-15.0 QD1 LEU 118 - HB2 PRO 412 far 0 68 0 - 8.8-15.7 QD1 ILE 100 - HB2 PRO 112 far 0 68 0 - 9.0-11.7 QD2 LEU 86 - HB2 PRO 412 far 0 90 0 - 9.2-15.1 Violated in 3 structures by 0.01 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.90: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 1.5-4.1 3776/2.3=89, 3744/2.3=77, 3793/1.8=42, ~3753=37...(15) QD1 LEU 65 - HB3 PRO 112 poor 17 100 23 73 3.2-5.8 2401/1166=30, 2361/3751=30, 4281/4266=16, 3793/1.8=15...(7) QD1 LEU 65 - HB3 PRO 412 far 5 100 5 - 4.0-7.4 QD2 LEU 89 - HB3 PRO 412 far 0 90 0 - 4.7-12.9 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 5.7-10.1 QD1 LEU 87 - HB3 PRO 412 far 0 93 0 - 8.0-11.8 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 9.5-12.1 Violated in 2 structures by 0.01 A. Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 1 out of 12 assignments used, quality = 0.92: QG1 VAL 88 + HB3 PRO 112 OK 92 100 93 100 1.4-4.1 3777/2.3=73, 3794/1.8=61, 3789/2.3=60, 3743/2.3=58...(16) QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 4.5-8.8 QD1 LEU 93 - HB3 PRO 412 far 0 60 0 - 5.2-16.2 QG1 VAL 88 - HB3 PRO 412 far 0 100 0 - 6.0-8.4 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 6.8-9.5 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.0-11.3 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 7.1-9.4 HB3 LEU 96 - HB3 PRO 412 far 0 93 0 - 7.7-16.3 HB3 LEU 96 - HB3 PRO 112 far 0 93 0 - 7.8-13.4 QD1 ILE 100 - HB3 PRO 112 far 0 68 0 - 9.0-11.9 QD2 LEU 86 - HB3 PRO 412 far 0 90 0 - 9.2-15.1 QD1 LEU 118 - HB3 PRO 412 far 0 68 0 - 9.8-16.7 Violated in 3 structures by 0.07 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 8 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 91 - HB2 PRO 412 far 0 97 0 - 4.2-10.7 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 4.8-9.1 HG3 PRO 112 - HB2 PRO 412 far 0 100 0 - 6.1-12.1 HG LEU 87 - HB2 PRO 112 far 0 87 0 - 7.7-12.3 HG LEU 87 - HB2 PRO 412 far 0 87 0 - 8.8-14.4 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.8-14.5 HG LEU 86 - HB3 PRO 38 far 0 64 0 - 9.9-16.7 Violated in 0 structures by 0.00 A. Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 1 out of 13 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 61 - HB2 PRO 412 far 8 83 10 - 2.5-6.9 HB2 LEU 93 - HB2 PRO 412 far 0 89 0 - 3.7-15.9 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 4.2-10.8 HB3 GLU 113 - HB2 PRO 412 far 0 100 0 - 4.6-14.4 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 4.7-8.4 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.1-6.0 HB3 PRO 112 - HB2 PRO 412 far 0 100 0 - 5.6-10.8 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.2-8.1 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 7.9-12.0 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 8.4-10.0 HB3 PRO 109 - HB2 PRO 412 far 0 65 0 - 8.6-17.5 QB ARG 46 - HB2 PRO 412 far 0 97 0 - 9.6-16.7 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLN 64 - HB3 PRO 412 far 9 93 10 - 3.4-14.4 HD2 PRO 112 - HB3 PRO 412 far 0 100 0 - 6.3-14.2 HA PHE 50 - HB3 PRO 412 far 0 99 0 - 8.6-16.5 HA GLN 64 - HB3 PRO 112 far 0 93 0 - 9.5-12.6 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 14 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.0-3.0 3.0=100 HA LEU 62 - HB3 PRO 112 poor 18 60 30 - 3.6-6.8 HA LEU 62 - HB3 PRO 412 far 3 60 5 - 3.9-10.2 HA3 GLY 94 - HB3 PRO 412 far 2 78 3 - 3.9-16.9 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 4.7-9.5 HA GLU 113 - HB3 PRO 412 far 0 96 0 - 5.1-12.7 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.3-5.6 HD3 PRO 112 - HB3 PRO 412 far 0 100 0 - 7.4-14.0 HA ARG 66 - HB3 PRO 412 far 0 97 0 - 7.7-12.5 HA ARG 48 - HB3 PRO 112 far 0 73 0 - 8.2-11.3 HA3 GLY 94 - HB3 PRO 112 far 0 78 0 - 8.4-11.7 HD3 PRO 58 - HB3 PRO 412 far 0 100 0 - 8.6-13.9 HA2 GLY 110 - HB3 PRO 112 far 0 98 0 - 8.9-9.4 HD3 PRO 58 - HB3 PRO 112 far 0 100 0 - 9.1-13.1 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 out of 15 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 93 96 100 97 3.7-4.2 4.9=52, 3.6/3807=32, ~3814=29, ~549=27...(14) HA LEU 62 - HB2 PRO 112 poor 19 60 35 89 2.9-7.5 3.9/3792=47, 3.9/3752=36, ~1873=33, 4202/3794=22...(11) HA3 GLY 94 - HB2 PRO 412 far 2 78 3 - 3.1-15.4 HA LEU 62 - HB2 PRO 412 far 2 60 3 - 2.6-8.9 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 4.5-10.5 HA GLU 113 - HB2 PRO 412 far 0 96 0 - 6.1-12.0 HA ARG 66 - HB2 PRO 412 far 0 97 0 - 7.5-11.5 HD3 PRO 112 - HB2 PRO 412 far 0 100 0 - 7.5-13.5 HD3 PRO 58 - HB2 PRO 412 far 0 100 0 - 7.8-13.4 HD3 PRO 58 - HB2 PRO 112 far 0 100 0 - 8.4-12.3 HA ARG 48 - HB2 PRO 412 far 0 73 0 - 8.7-14.4 HA3 GLY 94 - HB2 PRO 112 far 0 78 0 - 8.9-12.6 HA ARG 48 - HB2 PRO 112 far 0 73 0 - 9.7-12.6 HA2 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.7-10.1 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 5 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLN 64 - HB2 PRO 412 far 5 93 5 - 4.0-14.3 HA PHE 50 - HB2 PRO 412 far 0 99 0 - 6.8-15.7 HD2 PRO 112 - HB2 PRO 412 far 0 100 0 - 8.0-14.0 HA GLN 64 - HB2 PRO 112 far 0 93 0 - 8.2-12.7 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 5 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 3.3-5.0 535/3.5=85, 534/3804=76, 5.7/3742=55, 4.9/3741=53...(13) H ALA 61 - HA PRO 412 far 8 63 13 - 4.3-11.9 H GLU 114 - HA PRO 412 far 0 96 0 - 6.4-16.6 H LEU 118 - HA PRO 112 far 0 90 0 - 6.9-8.8 H ALA 61 - HA PRO 112 far 0 63 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 3 assignments used, quality = 0.98: H ALA 115 + HA PRO 112 OK 98 98 100 100 2.9-4.3 2.9/3742=77, 543/3.5=50, 565/3805=49, 534/3803=44...(12) H ALA 115 - HA PRO 412 far 0 98 0 - 7.7-16.6 H VAL 104 - HA PRO 112 far 0 97 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 1 out of 5 assignments used, quality = 0.75: H ALA 116 + HA PRO 112 OK 75 81 95 98 2.8-4.6 3.6/3742=71, 565/3804=54, 544/3.5=37, 3824/5.3=30...(11) H LEU 89 - HA PRO 112 far 2 85 3 - 4.4-7.0 H ALA 116 - HA PRO 412 far 0 81 0 - 7.8-14.7 H LEU 89 - HA PRO 412 far 0 85 0 - 8.6-14.1 H LEU 68 - HA PRO 412 far 0 93 0 - 9.2-17.6 Violated in 6 structures by 0.07 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HB2 PRO 112 OK 99 99 100 100 4.3-5.6 535/3.7=92, 3803/2.3=60, 6.8=54, 1280/6.2=53...(11) H ALA 43 - HB3 PRO 38 poor 16 59 28 - 5.1-7.4 H LEU 118 - HB2 PRO 112 far 0 100 0 - 8.3-10.2 H GLU 114 - HB2 PRO 412 far 0 99 0 - 8.5-14.6 Violated in 2 structures by 0.02 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.4-4.2 3.7=100 H GLU 113 - HB3 PRO 412 far 2 93 3 - 4.6-13.2 H VAL 88 - HB3 PRO 112 far 0 89 0 - 4.9-8.4 H GLY 110 - HB3 PRO 112 far 0 73 0 - 7.7-8.6 H VAL 88 - HB3 PRO 412 far 0 89 0 - 7.8-12.2 H GLY 110 - HB3 PRO 412 far 0 73 0 - 9.6-19.7 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.5-3.6 3.5=100 H GLU 113 - HA PRO 412 far 7 93 8 - 4.6-14.5 H GLY 110 - HA PRO 112 far 0 73 0 - 6.1-6.9 H VAL 88 - HA PRO 112 far 0 89 0 - 7.0-10.2 H GLY 110 - HA PRO 412 far 0 73 0 - 8.8-21.1 Violated in 0 structures by 0.00 A. Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 1.9-3.4 3.7=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 6.0-9.5 H GLU 113 - HB2 PRO 412 far 0 93 0 - 6.1-12.8 H VAL 88 - HB2 PRO 412 far 0 89 0 - 7.7-12.5 H GLY 110 - HB2 PRO 412 far 0 73 0 - 8.6-19.0 H GLY 110 - HB2 PRO 112 far 0 73 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 1 out of 8 assignments used, quality = 0.97: H LEU 89 + HG2 PRO 112 OK 97 100 98 100 2.3-4.7 3813/1.8=76, 470/2.3=65, 4.1/4232=64, 4.1/3789=57...(9) H LEU 89 - HG2 PRO 412 far 2 100 3 - 5.0-12.2 H LEU 68 - HG2 PRO 412 far 0 100 0 - 5.5-14.5 H ALA 116 - HG2 PRO 112 far 0 100 0 - 6.4-7.9 H LEU 68 - HG2 PRO 112 far 0 100 0 - 7.8-12.4 H GLN 59 - HG2 PRO 112 far 0 85 0 - 8.2-12.1 H GLN 59 - HG2 PRO 412 far 0 85 0 - 9.3-13.3 H ALA 116 - HG2 PRO 412 far 0 100 0 - 9.4-15.0 Violated in 1 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.95: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 1.7-3.9 549/2.3=84, 5.0=83, 3814/1.8=80, 3816/2.3=65...(15) H VAL 88 + HG2 PRO 112 OK 22 89 25 97 4.2-7.7 1121/4232=69, 4.0/3789=60, 365/3811=51, 1124/3749=23...(7) H VAL 88 - HG2 PRO 412 far 0 89 0 - 6.2-12.0 H GLU 113 - HG2 PRO 412 far 0 93 0 - 7.0-14.0 H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.5-9.2 H GLY 110 - HG2 PRO 412 far 0 73 0 - 8.6-20.0 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 1 out of 8 assignments used, quality = 0.48: H LEU 89 + HG3 PRO 112 OK 48 97 50 99 2.6-6.4 3811/1.8=75, 4.1/3777=65, 4.7/3776=60, 470/2.3=54 H LEU 89 - HG3 PRO 412 far 2 97 3 - 4.8-13.1 H ALA 116 - HG3 PRO 112 far 0 96 0 - 5.6-7.0 H LEU 68 - HG3 PRO 412 far 0 100 0 - 6.2-14.9 H GLN 59 - HG3 PRO 112 far 0 63 0 - 7.5-11.8 H LEU 68 - HG3 PRO 112 far 0 100 0 - 7.6-14.0 H ALA 116 - HG3 PRO 412 far 0 96 0 - 7.8-15.0 H GLN 59 - HG3 PRO 412 far 0 63 0 - 9.0-12.9 Violated in 13 structures by 0.53 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 1.7-2.5 549/2.3=84, 5.0=82, 3816/2.3=64, 3812/1.8=64...(14) H VAL 88 - HG3 PRO 112 far 0 89 0 - 5.1-9.4 H GLU 113 - HG3 PRO 412 far 0 93 0 - 6.5-14.5 H VAL 88 - HG3 PRO 412 far 0 89 0 - 6.6-12.8 H GLY 110 - HG3 PRO 412 far 0 73 0 - 7.0-20.3 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-3.4 549=92, 3814/2.3=79, 3816/1.8=76, 3812/2.3=63...(13) H VAL 88 - HD2 PRO 112 far 0 89 0 - 5.9-9.8 H GLY 110 - HD2 PRO 412 far 0 73 0 - 6.7-22.4 H GLY 110 - HD2 PRO 112 far 0 73 0 - 6.8-7.3 H GLU 113 - HD2 PRO 412 far 0 93 0 - 7.4-16.5 H VAL 88 - HD2 PRO 412 far 0 89 0 - 7.7-14.4 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 1 out of 6 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-4.2 549/1.8=93, 3814/2.3=82, 5.6=75, 3812/2.3=67...(13) H VAL 88 - HD3 PRO 112 far 4 89 5 - 4.8-8.7 H GLU 113 - HD3 PRO 412 far 0 93 0 - 5.9-15.8 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.4-7.2 H VAL 88 - HD3 PRO 412 far 0 89 0 - 8.0-14.2 H GLY 110 - HD3 PRO 412 far 0 73 0 - 8.4-22.2 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): 1 out of 5 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 3.3-5.3 4.9=100 H GLU 114 - HG2 GLU 413 far 5 93 5 - 5.3-16.6 H LEU 118 - HG2 GLU 113 far 0 97 0 - 6.6-10.0 H LEU 118 - HG2 GLU 413 far 0 97 0 - 8.4-18.6 H GLU 85 - HG2 GLU 113 far 0 60 0 - 8.9-13.1 Violated in 2 structures by 0.01 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 1.6-4.2 1266=85, 1268/3.0=72, 2.9/1429=68, 1267/1.8=66...(17) H GLU 113 - HG2 GLU 413 far 0 93 0 - 5.3-14.5 H GLY 110 - HG2 GLU 413 far 0 73 0 - 5.8-20.0 H VAL 88 - HG2 GLU 413 far 0 89 0 - 6.1-13.2 H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.8-12.3 H GLY 110 - HG2 GLU 113 far 0 73 0 - 9.0-11.9 Violated in 1 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.23 A increased from 4.40 A): 1 out of 5 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 3.7-5.4 4.9=100 H GLU 114 - HG3 GLU 413 far 5 93 5 - 4.4-17.6 H LEU 118 - HG3 GLU 113 far 0 97 0 - 6.0-10.5 H LEU 118 - HG3 GLU 413 far 0 97 0 - 7.8-19.3 H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.8-14.5 Violated in 2 structures by 0.02 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.41 A increased from 4.15 A): 1 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-4.4 1267=100, 1266/1.8=89, 1268/3.0=84, 2.9/1431=78...(16) H GLU 113 - HG3 GLU 413 far 2 100 3 - 4.3-15.4 H GLY 110 - HG3 GLU 413 far 2 92 3 - 4.6-20.4 H VAL 88 - HG3 GLU 413 far 0 68 0 - 7.1-14.5 H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.7-14.1 H GLY 110 - HG3 GLU 113 far 0 92 0 - 9.7-12.1 Violated in 1 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 10 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.6-2.9 2.9=100 H VAL 88 - HA ARG 66 poor 18 46 40 - 2.7-4.7 H VAL 88 - HA ARG 366 far 0 46 0 - 4.2-8.8 H GLU 113 - HA ARG 66 far 0 49 0 - 5.4-12.5 H GLY 110 - HA GLU 413 far 0 73 0 - 5.9-20.0 H GLU 113 - HA GLU 413 far 0 93 0 - 7.1-14.6 H GLU 113 - HA ARG 366 far 0 49 0 - 8.2-12.0 H GLY 110 - HA GLU 113 far 0 73 0 - 8.8-10.4 H VAL 88 - HA GLU 413 far 0 89 0 - 9.0-14.8 H VAL 88 - HA GLU 113 far 0 89 0 - 9.8-13.1 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 9 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.2-3.6 3.6=100 H LEU 118 - HA GLU 113 far 0 100 0 - 5.9-7.3 H GLU 114 - HA GLU 413 far 0 99 0 - 6.5-16.6 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 7.0-8.1 H LEU 118 - HA GLU 413 far 0 100 0 - 7.7-18.0 H GLN 82 - HA ARG 66 far 0 49 0 - 7.9-14.3 H GLU 114 - HA ARG 66 far 0 56 0 - 8.5-14.8 H ALA 43 - HA ARG 66 far 0 37 0 - 9.7-11.9 H GLN 82 - HA ARG 366 far 0 49 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 2 out of 12 assignments used, quality = 0.68: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.6 3.6=100 QE PHE 47 + HA ARG 66 OK 26 34 80 96 1.7-4.4 316/4234=38, 2.2/103=33, 91/4158=32, 311/2541=28...(13) HH2 TRP 72 - HA ARG 366 poor 14 57 25 - 2.7-10.3 HZ2 TRP 72 - HA ARG 366 poor 8 28 28 - 2.5-12.5 QE PHE 47 - HA ARG 366 poor 8 34 23 - 3.7-9.8 HH2 TRP 72 - HA ARG 66 far 3 57 5 - 4.6-6.9 HZ2 TRP 72 - HA ARG 66 far 2 28 8 - 4.1-8.3 H GLU 67 - HA ARG 366 far 0 56 0 - 6.6-10.8 QE PHE 47 - HA GLU 413 far 0 71 0 - 8.3-12.5 H GLU 67 - HA GLU 113 far 0 99 0 - 8.5-15.9 H GLU 67 - HA GLU 413 far 0 99 0 - 8.5-15.2 QE PHE 47 - HA GLU 113 far 0 71 0 - 9.2-13.6 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.35 A increased from 4.09 A): 2 out of 11 assignments used, quality = 0.83: H ALA 116 + HA GLU 113 OK 78 81 98 99 3.1-4.4 2.9/3842=72, 565/567=45, 975=40, 544/2.9=38...(13) H LEU 68 + HA ARG 66 OK 24 49 50 98 3.1-5.2 217/3.6=68, 959/4158=51, 973/5.3=38, 6.5=31...(12) H LEU 89 - HA ARG 66 poor 11 43 25 - 3.3-7.0 H ALA 116 - HA GLU 413 far 2 81 3 - 4.2-14.2 H LEU 89 - HA ARG 366 far 0 43 0 - 4.7-10.2 H LEU 68 - HA ARG 366 far 0 49 0 - 7.3-11.4 H LEU 89 - HA GLU 413 far 0 85 0 - 7.6-14.8 H LEU 89 - HA GLU 113 far 0 85 0 - 7.8-10.3 H LEU 68 - HA GLU 413 far 0 93 0 - 9.4-16.3 H ALA 116 - HA ARG 66 far 0 40 0 - 9.6-15.2 H LEU 68 - HA GLU 113 far 0 93 0 - 9.9-16.8 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 6 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.5-2.9 3.0=100 H ARG 66 - HA ARG 366 far 0 54 0 - 5.1-10.0 H ARG 66 - HA GLU 113 far 0 98 0 - 6.2-13.1 H ARG 66 - HA GLU 413 far 0 98 0 - 7.2-12.3 H GLU 81 - HA ARG 66 far 0 37 0 - 8.2-15.4 H GLU 81 - HA ARG 366 far 0 37 0 - 9.6-14.9 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 14 assignments used, quality = 0.80: H GLU 114 + HB3 GLU 113 OK 71 76 98 96 2.3-4.0 1280=75, 3828/1.8=50, 536/3827=41, 1277/6.1=18...(9) H GLN 82 + HB3 GLU 81 OK 32 47 70 99 3.6-4.4 1058/2.9=57, 4.6=55, 2922/1.8=50, 335/4.0=48...(10) HE21 GLN 71 - HB3 GLU 381 poor 13 43 30 - 2.2-20.3 H GLU 85 - HB3 GLU 81 far 2 33 8 - 3.3-8.3 H GLU 85 - HB2 ARG 74 far 0 56 0 - 4.3-12.1 H GLU 85 - HB3 GLU 381 far 0 33 0 - 4.9-19.1 H GLN 82 - HB2 ARG 74 far 0 75 0 - 5.0-11.9 H GLU 114 - HB3 GLU 413 far 0 76 0 - 5.1-19.1 HE21 GLN 71 - HB3 GLU 81 far 0 43 0 - 5.1-20.8 H LEU 118 - HB3 GLU 113 far 0 85 0 - 5.8-8.5 H GLN 82 - HB3 GLU 381 far 0 47 0 - 7.0-22.8 H LEU 118 - HB3 GLU 413 far 0 85 0 - 7.3-20.8 H GLU 85 - HB2 ARG 374 far 0 56 0 - 8.6-14.2 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 9.2-12.5 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 8 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.8-3.6 1268/1.8=88, 4.0=82, 1266/3.0=55, 536/1280=50...(18) H GLY 110 - HB3 GLU 413 far 5 92 5 - 3.2-22.1 H GLU 113 - HB3 GLU 413 far 0 100 0 - 5.4-16.9 H VAL 88 - HB3 GLU 81 far 0 26 0 - 6.5-14.3 H VAL 88 - HB2 ARG 74 far 0 44 0 - 8.7-14.1 H VAL 88 - HB3 GLU 413 far 0 68 0 - 8.9-16.2 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.2-10.6 H VAL 88 - HB3 GLU 381 far 0 26 0 - 9.6-16.8 Violated in 0 structures by 0.00 A. Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 2 out of 13 assignments used, quality = 0.95: H GLU 114 + HB2 GLU 113 OK 91 93 100 97 2.0-3.8 1280/1.8=65, 4.2=65, 535/4.0=43, 1277/6.1=20...(11) H GLN 82 + HB2 GLU 81 OK 43 65 68 98 2.1-4.5 1062/1.8=54, 1058/2.9=53, 4.6=50, 339/4.0=44...(10) HE21 GLN 71 - HB2 GLU 381 poor 10 49 20 - 1.6-20.0 H GLU 85 - HB2 GLU 81 far 2 33 8 - 3.6-7.4 HE21 GLN 71 - HB2 GLU 81 far 0 49 0 - 5.5-20.6 H GLU 85 - HB2 GLU 381 far 0 33 0 - 5.5-19.3 H GLU 114 - HB2 GLU 413 far 0 93 0 - 6.1-18.4 H LEU 118 - HB2 GLU 113 far 0 97 0 - 6.3-9.4 H LEU 118 - QB GLU 399 far 0 54 0 - 8.0-18.5 H GLN 82 - HB2 GLU 381 far 0 65 0 - 8.2-23.4 H GLU 85 - HB2 GLU 113 far 0 60 0 - 8.4-13.6 H LEU 118 - HB2 GLU 413 far 0 97 0 - 9.0-20.5 H ALA 43 - HB2 GLU 381 far 0 56 0 - 9.3-24.0 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-3.0 4.0=83, 3827/1.8=71, 1266/3.0=52, 1267/3.0=45...(18) H GLY 110 - HB2 GLU 413 far 2 73 3 - 3.7-21.7 H VAL 88 - HB2 GLU 81 far 0 53 0 - 6.0-13.0 H GLU 113 - HB2 GLU 413 far 0 93 0 - 6.5-16.2 H VAL 88 - HB2 GLU 413 far 0 89 0 - 7.9-14.9 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.7-10.5 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.1-12.8 H VAL 88 - HB2 GLU 381 far 0 53 0 - 9.2-16.7 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 8 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.5-3.8 4.0=96, 3831/1.8=73, 1051/2.9=59, 1052/2.9=44...(13) H GLU 81 - HB2 ARG 74 far 0 64 0 - 4.3-11.2 H ARG 66 - HB3 GLU 113 far 0 89 0 - 6.6-15.0 H ARG 66 - HB3 GLU 81 far 0 37 0 - 7.1-18.6 H ARG 66 - HB3 GLU 413 far 0 89 0 - 7.5-13.9 H ARG 66 - HB3 GLU 381 far 0 37 0 - 7.8-15.0 H GLU 81 - HB2 ARG 374 far 0 64 0 - 8.6-13.3 H GLU 81 - HB3 GLU 381 far 0 39 0 - 8.6-22.7 Violated in 0 structures by 0.00 A. Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 1 out of 6 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 3.0-3.7 4.0=95, 3830/1.8=72, 1051/2.9=49, 1052/2.9=36...(10) H ARG 66 - HB2 GLU 113 far 0 98 0 - 5.3-14.2 H ARG 66 - HB2 GLU 413 far 0 98 0 - 6.1-13.9 H ARG 66 - HB2 GLU 81 far 0 63 0 - 6.4-17.9 H ARG 66 - HB2 GLU 381 far 0 63 0 - 7.7-15.0 H GLU 81 - HB2 GLU 381 far 0 43 0 - 9.9-23.0 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 = 0.90: QD1 LEU 62 + HG2 GLU 113 OK 84 99 85 100 2.7-6.2 2307/3818=63, 3837/1429=60, 4301/3838=57, 3835/1.8=56...(17) QD1 LEU 62 + HG2 GLU 413 OK 36 99 38 98 2.7-8.5 ~3834=69, 2.1/3833=45, 3835/1.8=37, 2.1/3840=36...(12) Violated in 2 structures by 0.02 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 2 out of 3 assignments used, quality = 0.60: QD2 LEU 62 + HG2 GLU 413 OK 39 100 40 98 2.8-7.2 3834/1.8=82, 2.1/3840=33, 4211=29, ~3835=27...(13) QD2 LEU 62 + HG2 GLU 113 OK 35 100 35 99 3.5-7.3 2316/3818=63, 2.1/3832=50, 2.1/3840=46, ~3835=41...(12) HB3 ARG 44 - HG2 GLU 413 far 0 100 0 - 8.4-21.0 Violated in 10 structures by 0.14 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 - HG3 GLU 413 poor 19 95 23 88 3.4-8.3 6.0/1608=43, 3833/1.8=38, 2.1/3835=34, ~3840=23...(8) QD2 LEU 62 - HG3 GLU 113 far 5 95 5 - 4.7-8.1 HB3 ARG 44 - HG3 GLU 413 far 0 100 0 - 9.4-22.1 Violated in 19 structures by 0.84 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.45: QD1 LEU 62 + HG3 GLU 113 OK 31 89 35 99 3.4-6.7 1619/3839=51, 3837/1431=42, 3832/1.8=37, 1274/1267=34...(13) QD1 LEU 62 + HG3 GLU 413 OK 20 89 25 92 3.1-9.4 2.1/3834=65, 6.0/1608=35, ~3833=24, ~3840=19...(8) Violated in 13 structures by 0.62 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 62 + HA GLU 413 far 10 100 10 - 4.2-7.1 QD2 LEU 62 + HA GLU 113 far 7 100 8 - 4.3-6.7 QD2 LEU 62 + HA ARG 66 far 4 57 8 - 3.7-7.9 HB3 ARG 44 + HA ARG 366 far 0 57 0 - 5.4-16.7 QD2 LEU 62 + HA ARG 366 far 0 57 0 - 5.5-8.9 QD1 LEU 73 + HA ARG 66 far 0 54 0 - 5.5-8.0 HB3 ARG 44 + HA ARG 66 far 0 57 0 - 5.7-10.7 QD1 LEU 73 + HA ARG 366 far 0 54 0 - 6.1-9.0 Violated in 19 structures by 0.44 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 4.94 A increased from 3.95 A): 1 out of 6 assignments used, quality = 0.86: QD1 LEU 62 + HA GLU 113 OK 86 99 88 100 2.5-5.5 4301/3842=68, 2307/2.9=63, 3792/4.9=52, 1288/567=49...(19) QD1 LEU 62 - HA GLU 413 poor 15 99 28 56 3.7-7.9 3835/1431=25, 3832/1429=16, 6.0/1603=9, 1274/3.0=9...(8) QD1 LEU 62 - HA ARG 66 far 3 55 5 - 3.7-8.5 QD1 LEU 62 - HA ARG 366 far 1 55 3 - 4.6-9.3 Violated in 4 structures by 0.14 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.50 A increased from 4.88 A): 1 out of 6 assignments used, quality = 0.77: QB ALA 116 + HG2 GLU 113 OK 77 93 83 100 3.6-5.9 3839/1.8=93, 3842/1429=86, 1271/1266=56, 4301/3832=41 QB ALA 116 - HG2 GLU 413 far 14 93 15 - 4.5-11.3 HG3 GLN 91 - HG2 GLU 413 far 9 87 10 - 5.0-10.4 QG2 THR 56 - HG2 GLU 113 far 4 78 5 - 4.9-13.0 QG2 THR 56 - HG2 GLU 413 lone 2 78 28 7 2.3-13.2 919/913=6 HG3 GLN 91 - HG2 GLU 113 far 0 87 0 - 9.1-13.5 Violated in 2 structures by 0.02 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.33: QB ALA 116 + HG3 GLU 113 OK 33 100 35 94 2.7-6.3 3842/1431=64, 3838/1.8=50, 1663/1267=38, 1619/3835=30 QB ALA 116 - HG3 GLU 413 far 0 100 0 - 5.0-11.9 HG3 GLN 91 - HG3 GLU 413 far 0 65 0 - 5.5-11.3 HG3 GLN 91 - HG3 GLU 113 far 0 65 0 - 9.7-14.6 Violated in 17 structures by 0.85 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 2 out of 4 assignments used, quality = 0.48: HG LEU 62 + HG2 GLU 113 OK 32 99 35 92 4.4-7.0 2.1/3832=47, ~3835=39, 2.1/3833=35, 1270/1266=23...(10) HG LEU 62 + HG2 GLU 413 OK 23 99 25 91 3.1-10.4 ~3834=60, 2.1/3833=39, ~3835=26, 2.1/3832=20...(7) QB ALA 115 - HG2 GLU 413 lone 0 99 25 1 3.2-12.6 QB ALA 115 - HG2 GLU 113 far 0 99 0 - 5.9-7.6 Violated in 15 structures by 0.79 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 63 - HG2 GLU 113 poor 18 100 28 65 1.8-9.9 2.9/896=34, 5.9/3832=23, 6.8/3840=17, 5.9/3833=16 QB ALA 63 - HG2 GLU 413 poor 17 100 25 68 3.2-10.6 2.9/896=33, 5.9/3833=18, 1696/8.7=17, 6.8/3840=12...(7) QB ALA 117 - HG2 GLU 113 far 11 71 15 - 3.6-7.0 HB2 LEU 96 - HG2 GLU 413 far 0 100 0 - 7.4-14.1 QB ALA 117 - HG2 GLU 413 far 0 71 0 - 7.8-15.9 HB2 LEU 96 - HG2 GLU 113 far 0 100 0 - 9.8-15.6 Violated in 14 structures by 1.11 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.85 A increased from 3.42 A): 1 out of 14 assignments used, quality = 0.92: QB ALA 116 + HA GLU 113 OK 92 93 100 98 2.0-3.9 1623=59, 3839/1431=40, 2.9/3824=38, 1271/2.9=32...(11) QG2 THR 56 - HA GLU 413 lone 0 78 28 1 2.0-12.1 QB ALA 116 - HA GLU 413 far 0 93 0 - 4.7-10.7 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 4.8-8.0 HG3 GLN 91 - HA ARG 366 far 0 44 0 - 5.0-11.1 HG3 GLN 91 - HA GLU 413 far 0 87 0 - 5.5-12.0 QG2 THR 56 - HA GLU 113 far 0 78 0 - 6.0-12.2 HB2 LEU 73 - HA ARG 366 far 0 57 0 - 6.2-11.7 HB2 LEU 73 - HA ARG 66 far 0 57 0 - 7.6-10.6 QB ALA 116 - HA ARG 66 far 0 49 0 - 7.7-12.8 HG3 GLN 91 - HA GLU 113 far 0 87 0 - 8.0-13.2 QB ALA 116 - HA ARG 366 far 0 49 0 - 9.9-12.1 Violated in 1 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 8 assignments used, quality = 0.49: QG2 VAL 88 + HA ARG 66 OK 49 53 93 100 1.2-3.8 4234=97, 3145/2.5=48, 944/3.0=34, 2.1/3845=30...(22) QG2 VAL 88 - HA ARG 366 far 7 53 13 - 1.8-7.8 QG1 VAL 119 - HA GLU 413 far 0 63 0 - 5.4-12.9 QG2 VAL 88 - HA GLU 113 far 0 97 0 - 5.9-9.7 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 6.0-7.8 QG2 VAL 88 - HA GLU 413 far 0 97 0 - 7.6-11.4 Violated in 1 structures by 0.02 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 5.10 A increased from 4.08 A): 1 out of 23 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 1.5-5.2 2.1/4234=100, 4199/2.5=67, 945/3.0=57, ~3145=56...(24) QD1 LEU 93 - HA GLU 413 poor 17 63 28 - 2.1-15.6 QG1 VAL 88 - HA GLU 113 far 15 100 15 - 4.7-7.8 QG1 VAL 88 - HA ARG 366 poor 12 58 20 - 3.0-8.7 QD1 LEU 118 - HA GLU 413 far 2 71 3 - 5.3-16.1 QD2 LEU 86 - HA ARG 66 far 1 46 3 - 5.2-8.6 HB3 LEU 96 - HA GLU 413 far 0 95 0 - 5.7-13.4 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 5.8-7.1 QG1 VAL 88 - HA GLU 413 far 0 100 0 - 5.8-9.2 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 6.4-11.5 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 6.6-8.6 QD2 LEU 118 - HA GLU 413 far 0 99 0 - 6.7-16.3 HB3 LEU 96 - HA GLU 113 far 0 95 0 - 6.8-13.6 QD2 LEU 86 - HA ARG 366 far 0 46 0 - 7.0-10.0 QD1 ILE 100 - HA GLU 113 far 0 65 0 - 8.3-11.9 QD2 LEU 86 - HA GLU 113 far 0 89 0 - 9.0-14.0 QG2 VAL 77 - HA ARG 366 far 0 40 0 - 9.2-16.3 QD1 ILE 100 - HA GLU 413 far 0 65 0 - 9.2-12.0 QG1 VAL 77 - HA ARG 366 far 0 57 0 - 9.6-14.1 QD1 LEU 93 - HA ARG 66 far 0 29 0 - 9.8-13.1 QD2 LEU 86 - HA GLU 413 far 0 89 0 - 10.0-17.2 Violated in 6 structures by 0.04 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 9 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 64 - HG3 GLU 413 far 5 99 5 - 1.5-16.9 QB GLU 90 - HG3 GLU 413 far 0 100 0 - 2.7-15.9 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 3.5-8.8 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 3.7-8.9 HG2 GLN 59 - HG3 GLU 413 far 0 63 0 - 5.1-15.4 HG3 GLN 59 - HG3 GLU 413 far 0 71 0 - 5.8-15.4 HG3 GLN 64 - HG3 GLU 113 far 0 99 0 - 6.6-17.0 HG2 GLU 113 - HG3 GLU 413 far 0 98 0 - 7.4-16.5 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 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 - 7.4-16.5 HG3 GLU 67 - HG2 GLU 413 far 0 76 0 - 7.5-16.5 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 8.5-13.4 HG3 GLU 67 - HG2 GLU 113 far 0 76 0 - 8.7-19.2 HG3 GLU 81 - HG2 GLU 113 far 0 97 0 - 9.3-18.0 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 18 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.5-3.0 3.0=100 HG3 GLN 64 - HB3 GLU 413 far 15 99 15 - 2.0-18.2 HG3 GLN 71 - HB3 GLU 81 far 0 27 0 - 3.7-19.5 QB GLU 90 - HB3 GLU 413 far 0 100 0 - 4.1-17.3 HG3 GLN 71 - HB3 GLU 381 far 0 27 0 - 4.2-20.0 QG GLN 82 - HB3 GLU 81 far 0 22 0 - 4.5-6.2 QG GLN 82 - HB2 ARG 74 far 0 38 0 - 5.0-11.6 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 5.0-9.9 QG GLN 82 - HB3 GLU 381 far 0 22 0 - 5.4-20.6 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 5.6-11.2 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 6.5-10.2 HG3 GLN 64 - HB3 GLU 113 far 0 99 0 - 6.9-18.6 HG2 GLN 59 - HB3 GLU 413 far 0 63 0 - 7.0-16.1 HG3 GLN 59 - HB3 GLU 413 far 0 71 0 - 7.9-15.7 HG2 GLU 113 - HB3 GLU 413 far 0 98 0 - 8.3-17.3 QB GLU 90 - HB3 GLU 81 far 0 47 0 - 8.7-15.1 QB GLU 90 - HB3 GLU 381 far 0 47 0 - 8.9-17.9 HG3 GLN 64 - HB3 GLU 381 far 0 45 0 - 10.0-20.1 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 18 assignments used, quality = 0.99: HG3 GLU 113 + HB3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB3 GLU 81 OK 43 43 100 100 2.2-3.0 2.9=100 HB2 MET 83 - HB2 ARG 74 far 12 69 18 - 1.9-7.3 HG3 GLU 67 - HB3 GLU 381 poor 6 30 20 - 2.2-19.0 HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 3.5-9.4 HG3 GLU 85 - HB3 GLU 381 far 0 23 0 - 4.5-20.9 HG3 GLU 67 - HB3 GLU 81 far 0 30 0 - 4.8-22.0 HB2 MET 83 - HB3 GLU 381 far 0 43 0 - 5.5-18.7 HG3 GLU 81 - HB2 ARG 74 far 0 69 0 - 5.8-14.0 HG3 GLU 85 - HB2 ARG 74 far 0 40 0 - 5.9-13.6 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 6.5-8.5 HG3 GLU 113 - HB3 GLU 413 far 0 99 0 - 7.5-18.4 HG3 GLU 81 - HB3 GLU 381 far 0 43 0 - 7.7-23.9 HG3 GLU 67 - HB3 GLU 413 far 0 76 0 - 7.8-19.1 HG3 GLU 85 - HB3 GLU 113 far 0 63 0 - 8.5-13.9 HG3 GLU 67 - HB2 ARG 74 far 0 50 0 - 8.8-15.5 HB2 MET 83 - HB2 ARG 374 far 0 69 0 - 8.8-11.3 HG3 GLU 81 - HB2 ARG 374 far 0 69 0 - 9.0-15.9 Violated in 0 structures by 0.00 A. Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HG3 GLU 413 far 9 68 13 - 1.8-9.4 HB3 PRO 112 - HG3 GLU 413 far 7 97 8 - 2.3-13.4 HB2 LEU 93 - HG3 GLU 413 far 5 97 5 - 1.8-15.9 HB2 LEU 65 - HG3 GLU 413 far 2 65 3 - 2.8-12.7 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 5.3-15.4 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.5-7.9 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 5.5-11.1 QB ARG 46 - HG3 GLU 413 far 0 100 0 - 6.3-17.9 HG LEU 118 - HG3 GLU 413 far 0 92 0 - 6.8-18.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 7.2-11.0 HB3 GLU 113 - HG3 GLU 413 far 0 100 0 - 7.5-18.4 HB2 LEU 93 - HG3 GLU 113 far 0 97 0 - 7.9-15.1 Violated in 0 structures by 0.00 A. Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 3.15 A increased from 2.96 A): 1 out of 11 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 93 - HG3 GLU 413 far 3 65 5 - 2.2-17.7 HB3 GLU 60 - HG3 GLU 413 far 0 85 0 - 4.3-14.0 HG LEU 68 - HG3 GLU 413 far 0 90 0 - 5.8-17.8 HB2 GLU 113 - HG3 GLU 413 far 0 99 0 - 6.5-17.7 HB3 GLU 60 - HG3 GLU 113 far 0 85 0 - 7.0-13.4 HG3 GLN 101 - HG3 GLU 413 far 0 60 0 - 7.4-16.0 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 7.6-15.6 HG LEU 68 - HG3 GLU 113 far 0 90 0 - 8.2-19.9 QB GLN 82 - HG3 GLU 113 far 0 71 0 - 8.2-17.3 QB GLU 54 - HG3 GLU 413 far 0 99 0 - 9.1-19.6 Violated in 0 structures by 0.00 A. Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 1 out of 13 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 LEU 93 - HG2 GLU 413 far 17 97 18 - 1.7-15.4 QB ALA 61 - HG2 GLU 413 far 10 68 15 - 1.6-8.2 HB3 PRO 112 - HG2 GLU 413 far 10 97 10 - 2.8-12.5 HB2 LEU 65 - HG2 GLU 413 far 2 65 3 - 1.8-11.7 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 4.8-7.2 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 5.6-10.6 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 5.9-13.9 QB ARG 46 - HG2 GLU 413 far 0 100 0 - 6.2-17.2 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 7.6-10.9 HG LEU 118 - HG2 GLU 413 far 0 92 0 - 7.6-18.2 HB2 LEU 93 - HG2 GLU 113 far 0 97 0 - 7.8-15.1 HB3 GLU 113 - HG2 GLU 413 far 0 100 0 - 8.3-17.3 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 11 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HG LEU 93 - HG2 GLU 413 far 2 65 3 - 2.8-16.9 HB3 GLU 60 - HG2 GLU 413 far 0 85 0 - 4.3-13.4 HG LEU 68 - HG2 GLU 413 far 0 90 0 - 5.4-17.2 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 7.1-14.7 HG3 GLN 101 - HG2 GLU 413 far 0 60 0 - 7.2-16.3 HB2 GLU 113 - HG2 GLU 413 far 0 99 0 - 7.4-16.8 HB3 GLU 60 - HG2 GLU 113 far 0 85 0 - 7.7-13.1 HG LEU 68 - HG2 GLU 113 far 0 90 0 - 8.6-18.3 QB GLN 82 - HG2 GLU 113 far 0 71 0 - 9.8-16.1 QB GLU 54 - HG2 GLU 413 far 0 99 0 - 9.9-19.3 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 28 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 QB ALA 61 - HA GLU 413 far 10 68 15 - 1.7-8.1 HB2 LEU 93 - HA GLU 413 lone 0 97 25 0 1.4-16.4 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 3.6-5.8 HB2 LEU 65 - HA GLU 413 far 0 65 0 - 4.4-12.4 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 4.7-9.5 QB ALA 61 - HA ARG 66 far 0 32 0 - 5.1-9.6 HB3 PRO 112 - HA GLU 413 far 0 97 0 - 5.1-12.7 QB ALA 61 - HA GLU 113 far 0 68 0 - 5.3-9.7 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.3-5.6 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 5.5-17.0 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 6.4-13.2 HB3 GLU 113 - HA GLU 413 far 0 100 0 - 6.5-17.5 HG LEU 118 - HA GLU 413 far 0 92 0 - 6.6-17.8 HB2 LEU 65 - HA ARG 366 far 0 31 0 - 6.6-11.7 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 6.7-14.1 HG LEU 118 - HA GLU 113 far 0 92 0 - 6.7-8.1 QB ALA 61 - HA ARG 366 far 0 32 0 - 7.3-12.1 QB ARG 46 - HA ARG 66 far 0 57 0 - 7.4-11.0 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 7.6-15.3 HB3 PRO 112 - HA ARG 366 far 0 52 0 - 7.7-12.5 HB3 GLU 81 - HA ARG 366 far 0 41 0 - 7.7-14.1 QB ARG 46 - HA GLU 413 far 0 100 0 - 8.3-18.2 HB2 ARG 74 - HA ARG 66 far 0 58 0 - 8.3-14.0 HB2 ARG 74 - HA ARG 366 far 0 58 0 - 9.5-15.9 HB2 LEU 93 - HA ARG 66 far 0 52 0 - 9.7-13.5 QB ARG 46 - HA ARG 366 far 0 57 0 - 9.8-16.1 HB3 GLU 113 - HA ARG 366 far 0 58 0 - 9.9-13.0 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 30 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 GLU 125 - QB GLU 99 far 1 48 3 - 2.3-11.6 HB2 LEU 93 - HB2 GLU 413 far 0 97 0 - 3.3-17.7 QB ALA 61 - HB2 GLU 413 far 0 68 0 - 3.3-10.2 HG LEU 122 - QB GLU 399 far 0 49 0 - 3.7-18.9 HB2 LEU 65 - HB2 GLU 413 far 0 65 0 - 4.3-14.2 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 4.4-11.0 HB3 PRO 112 - HB2 GLU 413 far 0 97 0 - 4.6-14.5 HB2 ARG 124 - QB GLU 399 far 0 39 0 - 5.3-20.7 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.5-6.8 HB3 GLU 125 - QB GLU 399 far 0 48 0 - 5.6-19.3 HB2 ARG 74 - HB2 GLU 81 far 0 67 0 - 5.7-14.4 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 6.2-11.7 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.2-10.3 HB3 ARG 103 - QB GLU 399 far 0 58 0 - 6.2-22.2 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 6.5-8.9 QB ARG 46 - HB2 GLU 413 far 0 100 0 - 6.6-19.1 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 7.1-14.8 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 7.1-9.9 HB3 GLU 113 - HB2 GLU 413 far 0 100 0 - 7.4-18.7 QB ARG 46 - HB2 GLU 381 far 0 66 0 - 7.9-22.3 HG LEU 118 - HB2 GLU 413 far 0 92 0 - 7.9-20.3 HB2 LEU 65 - HB2 GLU 81 far 0 37 0 - 7.9-21.3 HB3 GLU 81 - HB2 GLU 381 far 0 49 0 - 8.3-25.3 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 8.4-14.6 HB2 ARG 74 - HB2 GLU 381 far 0 67 0 - 8.5-16.5 HG LEU 118 - QB GLU 399 far 0 49 0 - 8.8-19.7 QB ALA 61 - QB GLU 99 far 0 33 0 - 9.6-12.5 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.51 A increased from 4.25 A): 1 out of 2 assignments used, quality = 0.96: HA PRO 109 + QB GLU 114 OK 96 100 98 98 2.6-4.7 3867/2.5=66, 3862/2.5=63, 553/3857=56, 473=46...(8) HA PRO 109 - QB GLU 414 far 0 100 0 - 6.3-23.7 Violated in 2 structures by 0.01 A. Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 4.00 A increased from 3.56 A): 1 out of 4 assignments used, quality = 0.97: H SER 111 + QB GLU 114 OK 97 100 98 99 2.4-4.2 1259/2.5=62, 3863/2.5=50, 542/3859=42, 1260=42...(11) H GLN 107 - QB GLU 414 far 0 98 0 - 5.4-24.9 H SER 111 - QB GLU 414 far 0 100 0 - 6.9-21.6 H GLN 107 - QB GLU 114 far 0 98 0 - 6.9-10.2 Violated in 4 structures by 0.03 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 2.0-3.0 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.1-6.4 H GLU 114 - QB GLU 414 far 0 100 0 - 7.6-19.4 H LEU 118 - QB GLU 414 far 0 100 0 - 9.5-20.6 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 7 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.1-3.5 1282=98, 534/1277=62, 3870/2.5=49, 3865/2.5=48...(16) H ALA 115 - QB GLU 414 far 0 100 0 - 7.2-18.9 H VAL 104 - QB GLU 114 far 0 83 0 - 7.8-12.3 H VAL 104 - QB GLU 414 far 0 83 0 - 8.1-21.8 H GLY 121 - QB GLU 114 far 0 83 0 - 8.1-10.2 H GLN 91 - QB GLU 414 far 0 63 0 - 8.4-17.6 H GLN 91 - QB GLU 114 far 0 63 0 - 9.0-12.6 Violated in 0 structures by 0.00 A. Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.50 A increased from 5.10 A): 1 out of 7 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.4-5.6 565/3859=94, 982/5.0=74, 6.7=56, 975/5.5=43...(11) H ALA 116 - QB GLU 414 far 0 100 0 - 8.1-17.2 H LEU 89 - QB GLU 114 far 0 100 0 - 8.3-10.6 H GLN 59 - QB GLU 114 far 0 92 0 - 8.9-12.7 H GLN 59 - QB GLU 414 far 0 92 0 - 9.0-13.9 H LEU 89 - QB GLU 414 far 0 100 0 - 9.1-17.3 H GLN 101 - QB GLU 414 far 0 99 0 - 9.7-19.6 Violated in 4 structures by 0.01 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 0 out of 4 assignments used, quality = 0.00: H GLU 113 + QB GLU 114 far 17 100 18 - 3.8-5.5 H GLY 110 + QB GLU 114 far 7 95 8 - 4.1-6.0 H GLY 110 + QB GLU 414 far 0 95 0 - 4.9-23.1 H GLU 113 + QB GLU 414 far 0 100 0 - 7.9-17.4 Violated in 18 structures by 0.30 A. Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.94: HA PRO 109 + HG3 GLU 114 OK 94 100 95 99 2.3-5.2 3867/1.8=83, 3856/2.5=77, 553/3863=54, 3.6/3866=37...(6) HA PRO 126 - QG GLU 54 far 0 64 0 - 7.0-15.9 HA PRO 109 - HG3 GLU 414 far 0 100 0 - 7.6-27.1 Violated in 2 structures by 0.04 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 = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 2.6-4.7 1259/1.8=91, 3857/2.5=85, 553/3862=52, 542/3865=52...(9) H GLN 107 - HG3 GLU 414 far 2 98 3 - 4.2-28.2 H GLN 107 - HG3 GLU 114 far 0 98 0 - 7.3-10.4 H SER 111 - HG3 GLU 414 far 0 100 0 - 9.3-24.9 Violated in 1 structures by 0.01 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 4.53 A increased from 3.81 A): 2 out of 8 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.7-4.5 1276/1.8=98, 1277/2.5=96, 3.0/502=79, 4.9=77...(13) H LEU 118 + HG3 GLU 114 OK 24 99 38 65 4.1-6.9 3916/3876=41, 586/6.9=18, 4.8/3876=13, 1689/6.2=9 H ARG 123 - QG GLU 54 far 0 60 0 - 4.8-9.6 H ARG 123 - QG GLU 354 far 0 60 0 - 6.9-15.4 H LEU 118 - QG GLU 354 far 0 100 0 - 7.9-18.4 H GLU 114 - HG3 GLU 414 far 0 99 0 - 8.2-21.9 H LEU 118 - QG GLU 54 far 0 100 0 - 9.3-14.2 H LEU 118 - HG3 GLU 414 far 0 99 0 - 9.9-22.1 Violated in 0 structures by 0.00 A. Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 1 out of 11 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 2.2-4.0 1282/2.5=82, 3870/1.8=79, 4.9=66, 3.6/502=64...(17) H GLY 121 - QG GLU 354 far 0 83 0 - 5.3-17.0 H VAL 104 - HG3 GLU 414 far 0 81 0 - 6.6-24.8 H GLY 121 - QG GLU 54 far 0 83 0 - 6.6-10.8 H GLY 128 - QG GLU 54 far 0 99 0 - 6.8-20.0 H GLN 91 - HG3 GLU 414 far 0 61 0 - 8.0-21.6 H VAL 104 - HG3 GLU 114 far 0 81 0 - 8.1-12.1 H GLY 121 - HG3 GLU 114 far 0 81 0 - 8.4-11.2 H VAL 104 - QG GLU 54 far 0 83 0 - 8.7-12.5 H ALA 115 - HG3 GLU 414 far 0 99 0 - 8.9-21.4 H GLN 91 - HG3 GLU 114 far 0 61 0 - 9.2-14.2 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 = 0.93: H GLY 110 + HG3 GLU 114 OK 90 93 98 100 4.6-5.7 3871/1.8=91, 537/3863=75, 3.6/3862=73, 1253=72...(9) H GLU 113 + HG3 GLU 114 OK 30 99 30 100 3.5-7.3 3.5/3741=74, 536/4.9=74, 543/3865=70, 6.3/502=52...(13) H GLY 110 - HG3 GLU 414 far 0 93 0 - 7.1-26.5 H GLU 113 - HG3 GLU 414 far 0 99 0 - 9.1-20.4 H VAL 88 - HG3 GLU 114 far 0 61 0 - 9.7-16.3 Violated in 1 structures by 0.01 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 1.7-4.0 3862/1.8=75, 3856/2.5=73, 3.6/3871=59, 553/1259=57...(6) HA PRO 109 - HG2 GLU 414 far 0 100 0 - 8.8-27.8 Violated in 0 structures by 0.00 A. Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 1 out of 4 assignments used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 2.0-3.9 1259=100, 3857/2.5=81, 3863/1.8=74, 537/1252=51...(8) H GLN 107 - HG2 GLU 414 far 0 98 0 - 5.8-29.1 H GLN 107 - HG2 GLU 114 far 0 98 0 - 7.3-9.9 H SER 111 - HG2 GLU 414 far 0 100 0 - 9.8-25.6 Violated in 0 structures by 0.00 A. Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.47: H GLU 114 + HG2 GLU 114 OK 47 95 50 99 3.2-4.5 1276=74, 1277/2.5=69, 534/3870=41, 3864/1.8=35...(12) H LEU 118 - HG2 GLU 114 far 0 98 0 - 4.8-7.3 H GLU 114 - HG2 GLU 414 far 0 95 0 - 6.8-22.5 H LEU 118 - HG2 GLU 414 far 0 98 0 - 9.9-23.4 Violated in 17 structures by 0.45 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.95: H ALA 115 + HG2 GLU 114 OK 95 100 95 100 2.1-4.6 1281=84, 1282/2.5=81, 3865/1.8=75, 534/3869=73...(15) H VAL 104 - HG2 GLU 414 far 0 83 0 - 7.3-26.1 H ALA 115 - HG2 GLU 414 far 0 100 0 - 8.5-22.3 H GLY 121 - HG2 GLU 114 far 0 83 0 - 9.2-11.8 H VAL 104 - HG2 GLU 114 far 0 83 0 - 9.2-12.5 H GLN 91 - HG2 GLU 414 far 0 63 0 - 9.4-22.0 Violated in 3 structures by 0.05 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.72: H GLY 110 + HG2 GLU 114 OK 72 76 98 98 3.3-4.8 3.6/3867=58, 537/1259=57, 1252=56, 1253/1.8=44...(9) H GLU 113 - HG2 GLU 114 far 0 95 0 - 5.2-7.1 H GLU 113 - HG2 GLU 414 far 0 95 0 - 7.6-21.1 H GLY 110 - HG2 GLU 414 far 0 76 0 - 7.7-27.0 Violated in 2 structures by 0.02 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 7 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.7-2.9 3.0=100 H LEU 118 - HA GLU 114 poor 13 100 20 66 2.9-5.3 574/577=29, 4.8/3882=28, 586/5.4=17, 1689/4.9=7...(6) H LEU 118 - HA TYR 352 far 0 69 0 - 4.3-17.0 H GLU 114 - HA TYR 352 far 0 68 0 - 6.2-17.0 H LEU 118 - HA GLU 414 far 0 100 0 - 8.3-21.7 H GLU 114 - HA GLU 414 far 0 100 0 - 8.5-20.8 H ARG 123 - HA TYR 352 far 0 34 0 - 8.5-16.3 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 8 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.4-3.6 3.6=100 H ALA 115 - HA GLU 414 far 0 97 0 - 6.1-20.1 H ALA 115 - HA TYR 352 far 0 64 0 - 6.5-16.2 H GLY 121 - HA TYR 352 far 0 34 0 - 7.0-16.2 H GLY 121 - HA GLU 114 far 0 60 0 - 7.2-9.4 H VAL 104 - HA GLU 414 far 0 60 0 - 8.0-22.6 H GLN 91 - HA GLU 414 far 0 85 0 - 9.1-19.3 H VAL 104 - HA GLU 114 far 0 60 0 - 9.5-13.6 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 11 assignments used, quality = 0.00: H ALA 116 + HA GLU 114 far 2 100 3 - 3.7-5.4 H GLN 59 + HA TYR 52 far 1 58 3 - 3.7-9.2 H GLN 59 + HA TYR 352 far 1 58 3 - 3.7-9.2 H ALA 116 + HA TYR 352 far 0 69 0 - 4.3-13.9 H ALA 116 + HA GLU 414 far 0 100 0 - 7.2-17.7 H GLN 59 + HA GLU 114 far 0 92 0 - 7.8-12.5 H GLN 59 + HA GLU 414 far 0 92 0 - 8.5-14.3 H GLN 101 + HA TYR 52 far 0 65 0 - 9.6-11.0 H GLN 101 + HA GLU 414 far 0 99 0 - 9.7-19.9 H ALA 116 + HA TYR 52 far 0 69 0 - 9.7-12.6 H LEU 89 + HA GLU 114 far 0 100 0 - 9.9-12.5 Violated in 19 structures by 0.71 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 0 out of 5 assignments used, quality = 0.00: H GLY 110 + HA GLU 414 far 2 76 3 - 4.4-24.7 H GLU 113 + HA GLU 114 far 0 95 0 - 4.8-5.6 H GLU 113 + HA TYR 352 far 0 60 0 - 6.0-15.7 H GLY 110 + HA GLU 114 far 0 76 0 - 6.7-8.4 H GLU 113 + HA GLU 414 far 0 95 0 - 9.9-19.1 Violated in 20 structures by 0.88 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 2 out of 23 assignments used, quality = 0.70: QD2 LEU 118 + HG3 GLU 114 OK 60 98 70 87 1.8-4.9 3879/1.8=34, 3880/2.5=31, 3882/502=27, 3917/3865=20...(10) QD1 LEU 118 + HG3 GLU 114 OK 24 68 48 75 1.8-6.2 ~3879=24, ~3880=20, 3924/3862=16, 3879/1.8=13...(10) QG2 ILE 100 - QG GLU 54 far 17 98 18 - 2.8-5.7 QD1 ILE 100 - QG GLU 54 poor 13 66 38 54 2.0-5.8 237/231=30, 2729/4028=22, 3486/2191=16 QD1 LEU 93 - HG3 GLU 414 far 3 60 5 - 3.1-21.1 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 4.2-9.2 QD1 ILE 100 - QG GLU 354 far 0 66 0 - 4.3-9.0 QG2 ILE 100 - QG GLU 354 far 0 98 0 - 4.5-10.4 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.5-13.4 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 5.5-20.5 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.0-8.6 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.1-11.6 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 6.7-15.5 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 7.8-20.4 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 8.0-17.3 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 8.1-14.1 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 8.7-18.8 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 9.1-12.3 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.3-13.5 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 9.4-18.1 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 9.7-15.6 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.8-17.5 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 10.0-14.4 Violated in 4 structures by 0.08 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 18 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 - 3.4-25.3 HG2 GLU 60 - HG3 GLU 414 far 0 96 0 - 4.6-18.3 HB2 PRO 58 - QG GLU 54 far 0 99 0 - 5.5-10.7 HB2 PRO 58 - QG GLU 354 far 0 99 0 - 5.5-13.0 HB2 PRO 98 - QG GLU 354 far 0 99 0 - 6.2-19.0 HG2 GLN 101 - HG3 GLU 414 far 0 83 0 - 6.4-21.6 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 6.8-10.8 HG2 GLN 101 - QG GLU 354 far 0 81 0 - 7.4-15.6 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 7.5-12.3 HB2 PRO 98 - QG GLU 54 far 0 99 0 - 7.7-12.3 HG2 GLU 60 - QG GLU 354 far 0 94 0 - 8.1-14.4 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 8.4-12.2 HG2 GLU 67 - HG3 GLU 414 far 0 83 0 - 8.6-23.5 HG2 GLU 114 - HG3 GLU 414 far 0 100 0 - 8.7-25.7 QG GLN 105 - HG3 GLU 114 far 0 99 0 - 8.8-12.4 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 8.9-17.3 HG2 GLN 101 - HG3 GLU 114 far 0 83 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 11 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 - 4.6-6.9 QB GLN 107 - HG2 GLU 414 far 0 63 0 - 6.0-25.1 HB2 GLN 64 - HG2 GLU 414 far 0 96 0 - 6.1-22.1 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 6.2-10.7 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 7.4-16.2 HB VAL 119 - HG2 GLU 114 far 0 100 0 - 7.7-12.7 HB2 LEU 89 - HG2 GLU 414 far 0 100 0 - 8.7-22.3 HG3 GLU 114 - HG2 GLU 414 far 0 100 0 - 8.7-25.7 HG3 GLU 67 - HG2 GLU 414 far 0 89 0 - 9.6-24.9 HG2 PRO 58 - HG2 GLU 114 far 0 97 0 - 9.7-15.3 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 4.56 A increased from 3.84 A): 2 out of 11 assignments used, quality = 0.95: QD2 LEU 118 + HG2 GLU 114 OK 92 98 95 98 2.4-4.9 3876/1.8=59, 3880/2.5=50, 1278/3869=42, 3882/4.0=39...(11) QD1 LEU 118 + HG2 GLU 114 OK 35 68 55 94 2.5-6.1 ~3876=41, ~3880=33, 3924/3867=28, ~3876=28...(10) QD1 LEU 93 - HG2 GLU 414 far 3 60 5 - 1.8-21.6 QD1 LEU 93 - HG2 GLU 114 far 0 60 0 - 5.9-8.2 QD1 LEU 118 - HG2 GLU 414 far 0 68 0 - 6.3-21.1 QD2 LEU 86 - HG2 GLU 114 far 0 90 0 - 6.7-14.9 QG1 VAL 88 - HG2 GLU 114 far 0 100 0 - 7.4-11.1 HB3 LEU 96 - HG2 GLU 414 far 0 93 0 - 7.7-20.2 QD2 LEU 118 - HG2 GLU 414 far 0 98 0 - 8.7-21.1 QD1 ILE 100 - HG2 GLU 414 far 0 68 0 - 9.5-16.5 QG2 ILE 100 - HG2 GLU 414 far 0 99 0 - 9.6-19.2 Violated in 0 structures by 0.00 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.52 A increased from 4.25 A): 2 out of 13 assignments used, quality = 0.97: QD2 LEU 118 + QB GLU 114 OK 95 98 98 99 2.2-4.7 3876/2.5=53, 3882/2.5=51, 3879/2.5=50, 1278/3.4=44...(13) QD1 LEU 118 + QB GLU 114 OK 39 68 58 98 2.2-6.0 ~3882=48, ~3876=34, ~3879=33, ~1278=31...(14) QD1 LEU 93 - QB GLU 414 far 6 60 10 - 1.8-18.1 QD1 LEU 118 - QB GLU 414 far 0 68 0 - 5.5-18.2 QD1 LEU 93 - QB GLU 114 far 0 60 0 - 6.0-9.0 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 6.7-9.3 QD2 LEU 118 - QB GLU 414 far 0 98 0 - 7.2-18.5 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 7.6-12.7 HB3 LEU 96 - QB GLU 414 far 0 93 0 - 8.0-16.5 QG1 VAL 88 - QB GLU 414 far 0 100 0 - 8.1-11.7 HB3 LEU 96 - QB GLU 114 far 0 93 0 - 8.9-13.3 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.0-11.7 QD1 ILE 100 - QB GLU 414 far 0 68 0 - 9.9-14.3 Violated in 1 structures by 0.02 A. Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 0 out of 7 assignments used, quality = 0.00: QG1 VAL 119 + HA TYR 352 far 5 65 8 - 2.3-11.7 QG1 VAL 119 + HA GLU 114 far 0 98 0 - 5.6-7.9 QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.1-9.4 QG1 VAL 119 + HA GLU 414 far 0 98 0 - 7.1-15.7 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 8.4-12.6 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 9.6-12.4 QG2 VAL 88 + HA TYR 352 far 0 65 0 - 9.8-13.0 Violated in 17 structures by 1.72 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.28 A increased from 4.03 A): 1 out of 23 assignments used, quality = 0.56: QD2 LEU 118 + HA GLU 114 OK 56 63 95 94 1.9-4.2 1278/3.0=41, 3880/2.5=31, 3876/502=27, 1297/577=27...(11) QQG VAL 104 - HA GLU 114 far 5 92 5 - 4.3-8.1 QQG VAL 104 - HA GLU 414 far 0 92 0 - 5.1-15.6 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 5.9-7.3 QD2 LEU 118 - HA GLU 414 far 0 63 0 - 6.0-19.2 QQG VAL 104 - HA TYR 352 far 0 58 0 - 6.2-12.6 QD2 LEU 118 - HA TYR 352 far 0 36 0 - 6.3-16.3 QD1 LEU 122 - HA TYR 352 far 0 53 0 - 6.3-15.8 QD2 LEU 122 - HA TYR 352 far 0 52 0 - 7.1-16.3 QD1 ILE 100 - HA TYR 352 far 0 66 0 - 7.2-10.2 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 7.6-9.8 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.8-9.9 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 7.8-10.6 QD1 LEU 122 - HA GLU 414 far 0 87 0 - 8.2-19.4 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.2-12.0 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 8.4-16.5 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.5-10.3 QG1 VAL 88 - HA TYR 352 far 0 50 0 - 8.7-12.9 QG1 VAL 88 - HA GLU 414 far 0 83 0 - 9.0-13.0 QD2 LEU 122 - HA GLU 114 far 0 85 0 - 9.0-11.9 QG2 ILE 100 - HA TYR 352 far 0 60 0 - 9.1-12.1 QD1 ILE 100 - HA GLU 114 far 0 99 0 - 9.1-12.9 QD2 LEU 86 - HA GLU 114 far 0 100 0 - 9.5-15.8 Violated in 5 structures by 0.09 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 6 assignments used, quality = 0.97: QG1 VAL 119 + HA ALA 116 OK 95 98 98 99 1.5-3.7 3959=73, 2.1/3960=71, 2.1/1759=53, 174/117=49...(11) QG1 VAL 119 + HA ALA 115 OK 39 92 50 85 2.3-5.8 3959=23, 3959/5.4=22, 4239/4121=20, 6.2/3942=18...(10) QG1 VAL 119 - HA ALA 416 far 2 98 3 - 3.4-11.2 QG1 VAL 119 - HA ALA 415 far 0 92 0 - 6.1-15.2 QG2 VAL 88 - HA ALA 116 far 0 98 0 - 8.9-11.6 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 9.6-12.8 Violated in 1 structures by 0.01 A. Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 2 out of 27 assignments used, quality = 0.91: QD2 LEU 118 + HA ALA 115 OK 77 92 85 99 1.4-4.1 2.1/3942=55, 2.1/3888=49, 3937=45, 3.1/4118=44...(23) QD1 LEU 118 + HA ALA 115 OK 60 61 100 99 1.7-3.4 3942=56, 2.1/3888=49, 3.1/4118=44, 2.1/3937=37...(20) HB3 LEU 96 - HA ALA 416 far 5 93 5 - 2.2-12.4 QD1 LEU 93 - HA ALA 415 far 3 53 5 - 2.9-19.7 QD1 LEU 93 - HA ALA 115 far 1 53 3 - 3.5-7.4 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 3.9-7.8 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 3.9-7.5 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 4.1-6.0 QD1 LEU 93 - HA ALA 416 far 0 60 0 - 4.1-16.3 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 4.4-9.4 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.0-6.0 QD1 LEU 118 - HA ALA 415 far 0 61 0 - 5.1-18.5 QD1 ILE 100 - HA ALA 416 far 0 68 0 - 5.5-10.0 HB3 LEU 96 - HA ALA 415 far 0 86 0 - 5.5-16.8 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.9-9.4 QD1 LEU 118 - HA ALA 416 far 0 68 0 - 6.0-14.7 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 6.5-10.5 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 6.6-9.3 QD1 ILE 100 - HA ALA 415 far 0 61 0 - 6.8-13.9 QD2 LEU 118 - HA ALA 415 far 0 92 0 - 6.9-18.7 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.0-9.6 QG2 ILE 100 - HA ALA 415 far 0 94 0 - 7.0-16.4 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 7.0-10.8 QD2 LEU 118 - HA ALA 416 far 0 98 0 - 7.5-14.8 QG2 ILE 100 - HA ALA 416 far 0 99 0 - 7.7-12.6 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 8.2-11.0 QG1 VAL 88 - HA ALA 416 far 0 100 0 - 8.9-11.7 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 4 assignments used, quality = 0.36: QD1 LEU 62 + HA ALA 116 OK 36 92 40 99 3.2-6.6 1619/2.1=87, 1299/3.6=50, 978/3.0=50, ~2295=30...(8) QD1 LEU 62 - HA ALA 416 far 0 92 0 - 5.0-7.4 QD1 LEU 62 - HA ALA 115 far 0 84 0 - 5.2-8.5 QD1 LEU 62 - HA ALA 415 far 0 84 0 - 7.7-10.4 Violated in 16 structures by 0.78 A. Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 62 + HA ALA 116 far 10 97 10 - 5.3-7.6 QD2 LEU 62 + HA ALA 416 far 0 97 0 - 6.3-8.9 QD2 LEU 62 + HA ALA 115 far 0 89 0 - 7.3-9.8 QD2 LEU 62 + HA ALA 415 far 0 89 0 - 8.4-11.2 Violated in 17 structures by 0.51 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.26 A increased from 4.01 A): 1 out of 16 assignments used, quality = 0.96: HG3 PRO 109 + HA ALA 115 OK 96 98 98 100 1.4-4.2 1682/2.1=82, 1.8/3889=63, ~1685=57, ~3686=47...(20) HB2 LEU 62 - HA ALA 116 far 0 94 0 - 4.8-9.7 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 5.5-8.4 HG3 PRO 109 - HA ALA 415 far 0 98 0 - 5.8-22.4 HB2 LEU 62 - HA ALA 416 far 0 94 0 - 6.8-11.5 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 7.3-12.0 HG3 PRO 109 - HA ALA 416 far 0 92 0 - 7.3-18.1 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 7.4-13.2 HG LEU 89 - HA ALA 115 far 0 68 0 - 7.9-11.1 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.9-12.8 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 8.2-11.5 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.2-9.6 HG LEU 89 - HA ALA 116 far 0 61 0 - 8.5-13.2 HG3 ARG 103 - HA ALA 415 far 0 93 0 - 9.4-25.3 HB2 ARG 108 - HA ALA 415 far 0 99 0 - 9.8-29.3 HG LEU 89 - HA ALA 416 far 0 61 0 - 9.8-19.7 Violated in 5 structures by 0.04 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 29 assignments used, quality = 0.92: HG LEU 118 + HA ALA 115 OK 92 92 100 100 1.6-3.0 2.1/3942=79, 2.1/3937=64, 3.0/4118=58, 3913/3.0=39...(17) QB ALA 61 - HA ALA 416 far 8 61 13 - 1.9-8.4 HB2 LEU 93 - HA ALA 416 far 2 89 3 - 3.7-18.1 HG LEU 118 - HA ALA 116 far 2 84 3 - 3.7-5.4 HB3 GLU 113 - HA ALA 415 far 0 100 0 - 4.3-19.6 QB ALA 61 - HA ALA 415 far 0 68 0 - 4.4-11.5 HB2 LEU 93 - HA ALA 415 far 0 97 0 - 4.6-21.7 QB ALA 61 - HA ALA 116 far 0 61 0 - 4.8-8.3 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 5.7-10.2 HB3 GLU 113 - HA ALA 416 far 0 95 0 - 6.0-16.0 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 6.1-11.1 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 6.4-8.8 HG LEU 122 - HA ALA 115 far 0 92 0 - 6.6-10.0 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 6.8-8.9 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 6.9-8.8 HG LEU 122 - HA ALA 116 far 0 84 0 - 6.9-9.0 QB ALA 61 - HA ALA 115 far 0 68 0 - 6.9-11.3 HG LEU 118 - HA ALA 416 far 0 84 0 - 7.1-15.9 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.2-8.3 HB3 ARG 103 - HA ALA 415 far 0 100 0 - 7.2-24.8 HG LEU 118 - HA ALA 415 far 0 92 0 - 7.5-20.4 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.6-10.7 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 8.4-11.9 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.2-13.8 HG LEU 122 - HA ALA 416 far 0 84 0 - 9.3-17.6 HB2 LEU 65 - HA ALA 416 far 0 58 0 - 9.4-14.5 HB3 PRO 112 - HA ALA 416 far 0 89 0 - 9.5-13.8 HG LEU 122 - HA ALA 415 far 0 92 0 - 9.6-22.5 HB2 LEU 65 - HA ALA 415 far 0 65 0 - 9.7-16.9 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 1 out of 29 assignments used, quality = 0.39: HG2 PRO 109 + HA ALA 115 OK 39 92 43 99 2.0-5.2 1.8/3887=50, ~1682=39, ~3686=30, 1685/2.1=26...(17) HB3 PRO 58 - HA ALA 116 poor 19 82 25 93 1.6-5.8 ~1621=34, 1620/2.1=33, 1.8/2136=29, ~2132=26...(13) QB GLN 59 - HA ALA 416 far 6 77 8 - 3.4-8.6 QB GLU 114 - HA ALA 115 far 4 76 5 - 3.7-4.7 QB GLN 59 - HA ALA 116 far 0 77 0 - 3.8-7.2 QB GLN 105 - HA ALA 415 far 0 100 0 - 4.5-23.9 HB3 PRO 58 - HA ALA 416 far 0 82 0 - 5.2-7.8 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 5.8-10.0 QB GLN 105 - HA ALA 115 far 0 100 0 - 5.8-9.7 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.0-8.0 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.0-9.4 QB GLN 105 - HA ALA 116 far 0 95 0 - 6.3-12.0 HG3 PRO 97 - HA ALA 416 far 0 92 0 - 6.3-13.8 QB GLN 59 - HA ALA 115 far 0 85 0 - 6.7-10.6 QB GLN 105 - HA ALA 416 far 0 95 0 - 6.7-19.9 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-7.6 QB GLU 114 - HA ALA 415 far 0 76 0 - 6.8-20.0 QB GLN 59 - HA ALA 415 far 0 85 0 - 6.9-12.0 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 6.9-8.6 HG2 PRO 109 - HA ALA 415 far 0 92 0 - 7.2-23.2 HG3 PRO 98 - HA ALA 416 far 0 89 0 - 7.5-19.4 HG3 PRO 98 - HA ALA 415 far 0 97 0 - 7.8-23.1 HG3 PRO 97 - HA ALA 116 far 0 92 0 - 8.2-12.1 HB2 PRO 112 - HA ALA 416 far 0 93 0 - 8.2-12.7 HB3 PRO 58 - HA ALA 415 far 0 90 0 - 8.5-12.6 HG2 PRO 109 - HA ALA 416 far 0 84 0 - 8.6-18.9 QB GLU 114 - HA ALA 416 far 0 68 0 - 9.0-16.3 HB2 PRO 112 - HA ALA 415 far 0 99 0 - 9.4-16.2 HG3 PRO 97 - HA ALA 415 far 0 98 0 - 9.6-17.8 Violated in 14 structures by 1.05 A. Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 3 out of 19 assignments used, quality = 0.80: HG3 GLU 114 + HA ALA 115 OK 56 92 65 95 2.8-5.1 3865/3.0=45, ~3870=30, ~1281=29, ~1282=26...(13) HG2 PRO 58 + HA ALA 116 OK 37 100 40 93 2.4-6.8 1621/2.1=54, 2.3/2136=34, ~2132=25, ~2138=20...(12) HB VAL 119 + HA ALA 116 OK 27 98 28 99 2.0-5.4 3960=96, 2.1/3959=51, 2.1/1759=49, 3966/117=34...(6) HG2 PRO 58 - HA ALA 416 far 0 100 0 - 4.2-8.7 HB VAL 119 - HA ALA 115 far 0 92 0 - 4.4-9.1 HB VAL 119 - HA ALA 416 far 0 98 0 - 4.5-13.6 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 6.3-11.6 HG2 PRO 97 - HA ALA 416 far 0 76 0 - 6.6-14.5 HB2 GLN 64 - HA ALA 415 far 0 70 0 - 6.7-21.0 HB VAL 119 - HA ALA 415 far 0 92 0 - 6.9-18.4 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 7.0-8.2 QG GLU 54 - HA ALA 116 far 0 100 0 - 7.1-13.0 HG2 PRO 58 - HA ALA 415 far 0 95 0 - 7.2-13.4 HG2 PRO 97 - HA ALA 116 far 0 76 0 - 7.2-11.4 HG3 GLU 114 - HA ALA 415 far 0 92 0 - 7.6-22.3 HB2 GLN 64 - HA ALA 416 far 0 78 0 - 7.8-17.1 QG GLU 54 - HA ALA 416 far 0 100 0 - 7.8-14.9 HG2 PRO 97 - HA ALA 415 far 0 68 0 - 8.1-18.8 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 8.2-11.8 Violated in 3 structures by 0.04 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 2 out of 15 assignments used, quality = 0.93: HZ PHE 92 + HA ALA 116 OK 91 96 95 100 1.4-3.3 117=93, 176/2.1=66, ~162=40, ~1657=37...(12) HE22 GLN 59 + HA ALA 416 OK 25 97 33 79 1.5-7.9 856/2.1=38, ~850=25, 2174/4252=17, ~1658=15...(10) HE22 GLN 59 - HA ALA 116 poor 18 97 25 75 2.1-8.9 856/2.1=29, ~850=22, ~1658=16, 4254/4252=15...(11) HZ PHE 92 - HA ALA 115 far 9 88 10 - 3.7-7.5 HZ PHE 92 - HA ALA 416 far 2 96 3 - 3.6-11.4 QD PHE 92 - HA ALA 416 far 2 93 3 - 3.1-10.9 QD PHE 92 - HA ALA 115 far 2 86 3 - 4.0-7.1 QD PHE 92 - HA ALA 116 far 0 93 0 - 4.2-6.0 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 4.8-8.7 HE22 GLN 59 - HA ALA 415 far 0 91 0 - 6.1-12.4 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 6.6-11.4 QD PHE 92 - HA ALA 415 far 0 86 0 - 6.8-14.1 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 7.0-13.6 HE22 GLN 107 - HA ALA 415 far 0 95 0 - 7.3-25.7 HZ PHE 92 - HA ALA 415 far 0 88 0 - 8.0-16.0 Violated in 0 structures by 0.00 A. Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 2 out of 10 assignments used, quality = 0.92: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.2-4.0 2.2/117=84, 1657/2.1=71, ~176=50, 163/3959=35...(15) QE PHE 92 + HA ALA 115 OK 55 75 75 97 3.4-5.9 1688/2.1=55, ~1687=52, ~178=46, 1657/5.0=38...(10) QE PHE 92 - HA ALA 416 far 2 83 3 - 2.4-10.1 QD PHE 50 - HA ALA 416 far 0 100 0 - 5.8-12.2 HD2 HIS 51 - HA ALA 416 far 0 99 0 - 6.4-16.9 QE PHE 92 - HA ALA 415 far 0 75 0 - 7.0-14.0 QD PHE 50 - HA ALA 415 far 0 94 0 - 7.3-15.8 HD2 HIS 51 - HA ALA 116 far 0 99 0 - 7.6-15.1 HD2 HIS 51 - HA ALA 415 far 0 92 0 - 8.3-21.2 QD PHE 50 - HA ALA 116 far 0 100 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 14 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.4-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.3-3.6 3.6=100 H GLN 59 - HA ALA 116 poor 18 89 20 - 2.6-7.2 H GLN 59 - HA ALA 416 far 4 89 5 - 3.5-7.8 H GLN 101 - HA ALA 116 far 0 97 0 - 5.8-11.8 H ALA 116 - HA ALA 416 far 0 100 0 - 6.0-12.6 H GLN 101 - HA ALA 415 far 0 91 0 - 6.1-20.2 H GLN 101 - HA ALA 416 far 0 97 0 - 6.8-15.7 H ALA 116 - HA ALA 415 far 0 95 0 - 6.9-17.1 H GLN 59 - HA ALA 115 far 0 81 0 - 7.3-11.5 H GLN 59 - HA ALA 415 far 0 81 0 - 8.0-12.2 H GLN 101 - HA ALA 115 far 0 91 0 - 8.3-12.3 H LEU 89 - HA ALA 115 far 0 95 0 - 8.8-12.6 H LEU 89 - HA ALA 116 far 0 100 0 - 9.8-12.7 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 = 0.91: H LEU 118 + HA ALA 115 OK 86 97 90 99 2.6-4.5 586=68, 4.0/4118=53, 4.8/3942=47, 3916/3937=41...(14) H LEU 118 + HA ALA 116 OK 37 89 43 97 3.6-5.3 574/3.6=63, 1304/4.9=45, 531/584=30, 586=28...(10) H GLU 114 - HA ALA 115 far 0 99 0 - 4.7-5.5 H GLU 114 - HA ALA 116 far 0 93 0 - 6.3-7.2 H LEU 118 - HA ALA 416 far 0 89 0 - 6.4-15.4 H GLU 114 - HA ALA 415 far 0 99 0 - 6.4-19.7 H LEU 118 - HA ALA 415 far 0 97 0 - 6.9-20.0 H ARG 123 - HA ALA 116 far 0 79 0 - 7.7-9.9 H GLU 114 - HA ALA 416 far 0 93 0 - 8.3-15.7 H ARG 123 - HA ALA 115 far 0 87 0 - 9.0-11.3 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 11 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.7-2.9 3.0=100 H VAL 104 - HA ALA 415 far 0 97 0 - 4.9-22.8 H ALA 115 - HA ALA 116 far 0 92 0 - 5.0-5.4 H VAL 104 - HA ALA 115 far 0 97 0 - 5.2-9.0 H VAL 104 - HA ALA 116 far 0 91 0 - 5.3-10.5 H GLY 121 - HA ALA 116 far 0 91 0 - 5.6-7.9 H GLY 121 - HA ALA 115 far 0 97 0 - 6.6-8.5 H ALA 115 - HA ALA 415 far 0 98 0 - 6.9-19.3 H ALA 115 - HA ALA 416 far 0 92 0 - 7.8-15.0 H VAL 104 - HA ALA 416 far 0 91 0 - 8.3-18.1 H GLY 121 - HA ALA 416 far 0 91 0 - 9.7-16.5 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 8 assignments used, quality = 0.94: QB ALA 116 + HA ALA 117 OK 94 96 100 98 3.6-4.0 1294/3.0=78, 1624=62, ~533=33, ~1693=33...(6) QG2 THR 56 - HA GLU 53 far 12 70 18 - 4.1-6.5 QG2 THR 56 - HA GLU 353 far 7 70 10 - 3.0-13.6 QG2 THR 56 - HA ALA 417 lone 3 73 33 12 1.6-11.7 1773/3.0=10, 704=2 QG2 THR 56 - HA ALA 117 far 0 73 0 - 4.8-13.0 QB ALA 116 - HA GLU 353 far 0 93 0 - 5.4-13.2 QB ALA 116 - HA ALA 417 far 0 96 0 - 5.7-11.3 QB ALA 116 - HA GLU 53 far 0 93 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 25 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.6 3.0=100 HB3 GLN 101 - HA ALA 417 far 10 68 15 - 2.8-15.9 HB3 PRO 98 - HA ALA 417 far 10 96 10 - 3.1-18.4 HB2 GLU 53 - HA GLU 353 far 5 98 5 - 3.2-19.9 HG LEU 93 - HA ALA 417 far 2 83 3 - 3.8-21.0 HB2 GLU 53 - HA ALA 417 far 0 100 0 - 4.0-19.2 HB VAL 104 - HA ALA 417 far 0 97 0 - 4.6-18.6 HB3 GLU 60 - HA ALA 417 far 0 63 0 - 5.1-12.4 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 5.2-11.7 QB ARG 123 - HA GLU 353 far 0 98 0 - 6.0-14.1 HB VAL 104 - HA ALA 117 far 0 97 0 - 6.1-9.9 HB3 GLU 60 - HA GLU 353 far 0 60 0 - 6.6-12.6 QB ARG 123 - HA ALA 117 far 0 100 0 - 6.6-9.2 HB2 ARG 103 - HA ALA 417 far 0 85 0 - 6.7-19.1 QB ARG 123 - HA ALA 417 far 0 100 0 - 7.1-16.2 HB2 PRO 109 - HA ALA 417 far 0 93 0 - 7.3-21.2 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.7-8.9 QB ARG 123 - HA GLU 53 far 0 98 0 - 7.8-12.8 HG LEU 93 - HA ALA 117 far 0 83 0 - 7.9-14.8 HB3 GLU 60 - HA ALA 117 far 0 63 0 - 8.4-14.4 HB3 GLN 101 - HA GLU 53 far 0 65 0 - 8.8-13.5 HB2 ARG 103 - HA ALA 117 far 0 85 0 - 8.8-14.2 HB3 PRO 98 - HA GLU 53 far 0 93 0 - 9.0-14.2 HB3 PRO 126 - HA GLU 53 far 0 98 0 - 9.0-23.1 HB3 GLN 101 - HA ALA 117 far 0 68 0 - 9.3-15.8 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 7 assignments used, quality = 0.58: HB3 ASP 120 + HA ALA 117 OK 58 60 98 100 2.5-4.4 1.8/3900=97, 1485=58, ~1490=57, 4.0/625=51...(6) HB3 ASP 120 - HA GLU 353 far 6 57 10 - 3.5-15.8 HB3 ASP 120 - HA ALA 417 far 0 60 0 - 6.5-15.8 HB3 ASP 120 - HA GLU 53 far 0 57 0 - 7.9-13.4 HG2 GLN 64 - HA ALA 417 far 0 78 0 - 9.1-17.5 HG2 GLN 64 - HA ALA 117 far 0 78 0 - 9.4-18.4 HG2 GLN 64 - HA GLU 53 far 0 75 0 - 9.8-15.1 Violated in 4 structures by 0.04 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 8 assignments used, quality = 0.33: HB2 ASP 120 + HA ALA 117 OK 33 100 35 94 2.4-4.6 1490/2.1=48, 1.8/1485=47, 1492=46, ~1487=35...(6) QB TYR 52 - HA ALA 417 far 6 83 8 - 3.7-12.2 QB TYR 52 - HA GLU 353 far 4 79 5 - 3.3-12.2 HB2 ASP 120 - HA GLU 353 far 0 99 0 - 4.5-17.2 QB TYR 52 - HA GLU 53 far 0 79 0 - 4.5-5.1 HB2 ASP 120 - HA ALA 417 far 0 100 0 - 6.6-16.2 QB TYR 52 - HA ALA 117 far 0 83 0 - 7.6-12.1 HB2 ASP 120 - HA GLU 53 far 0 99 0 - 8.5-14.3 Violated in 17 structures by 0.61 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 9 assignments used, quality = 0.49: HG2 GLN 64 + QB ALA 63 OK 49 54 95 97 2.2-4.7 2339/3.6=59, 895/2.9=42, 3.7/2062=31, 3.5/917=30...(9) HB3 ASP 120 - QB ALA 117 far 14 78 18 - 3.9-5.7 HG2 GLN 64 - QB ALA 363 far 1 54 3 - 3.5-10.0 HA ARG 44 - QB ALA 363 far 0 61 0 - 6.3-10.4 HB3 ASP 120 - QB ALA 63 far 0 43 0 - 6.4-13.9 HB3 ASP 120 - QB ALA 417 far 0 78 0 - 6.7-14.9 HG2 GLN 64 - QB ALA 417 far 0 92 0 - 7.2-16.0 HG2 GLN 64 - QB ALA 117 far 0 92 0 - 7.8-16.2 HB3 ASP 120 - QB ALA 363 far 0 43 0 - 9.7-13.2 Violated in 1 structures by 0.03 A. Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 9 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.7-2.9 3.0=100 H ALA 117 - HA ALA 417 far 0 100 0 - 5.7-16.5 H ALA 117 - HA GLU 353 far 0 98 0 - 6.5-18.5 H ALA 61 - HA ALA 417 far 0 71 0 - 6.5-12.8 H ALA 61 - HA ALA 117 far 0 71 0 - 6.7-11.8 H GLY 94 - HA ALA 417 far 0 97 0 - 7.3-16.5 H ALA 61 - HA GLU 53 far 0 67 0 - 7.6-10.6 H GLY 94 - HA ALA 117 far 0 97 0 - 8.8-15.4 H ALA 61 - HA GLU 353 far 0 67 0 - 9.2-12.8 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 3 assignments used, quality = 0.00: H GLU 85 + QB ALA 363 far 0 64 0 - 6.5-13.0 HE21 GLN 71 + QB ALA 63 far 0 61 0 - 9.2-11.9 HE21 GLN 71 + QB ALA 363 far 0 61 0 - 9.6-13.4 Violated in 20 structures by 6.47 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 4.15 A increased from 3.32 A): 2 out of 8 assignments used, quality = 0.99: H ASP 120 + HA ALA 117 OK 90 96 98 96 2.9-4.4 1496/3900=63, 625=63, 1494/1485=52, 532/6.8=22...(6) H ALA 55 + HA GLU 53 OK 88 100 93 96 3.3-4.6 810/3.0=52, 4.6/718=48, 808/5.3=37, ~1709=27...(8) H ALA 55 - HA GLU 353 far 7 100 8 - 3.1-17.5 H ALA 55 - HA ALA 417 far 5 98 5 - 1.9-16.2 H ASP 120 - HA ALA 417 far 2 96 3 - 4.3-16.5 H ASP 120 - HA GLU 353 far 0 99 0 - 4.9-16.9 H ASP 120 - HA GLU 53 far 0 99 0 - 9.5-13.7 H ALA 55 - HA ALA 117 far 0 98 0 - 9.8-16.3 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 7 assignments used, quality = 0.92: H GLY 121 + HB2 LEU 118 OK 74 87 85 100 5.0-6.0 1857/3.0=92, 3909/1.8=51, 1320/5.8=40, 621/6.0=40...(9) H VAL 104 + HB2 LEU 118 OK 58 87 68 100 3.6-9.0 ~3593=74, ~3586=56, ~3941=55, ~3938=53...(8) H ALA 115 + HB2 LEU 118 OK 27 100 28 100 4.2-7.4 3.0/4118=86, 3913/3.0=80, 3917/3.1=60, ~3942=58...(14) H VAL 104 - HB2 LEU 418 far 2 87 3 - 5.7-23.2 H GLY 128 - HB2 LEU 118 far 0 99 0 - 8.2-22.3 H GLY 121 - HB2 LEU 418 far 0 87 0 - 8.6-23.2 H ALA 115 - HB2 LEU 418 far 0 100 0 - 9.6-22.3 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 1.98 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.73 A): 2 out of 10 assignments used, quality = 0.71: H GLY 121 + HB3 LEU 118 OK 54 87 63 99 4.6-5.7 1857/3.0=89, 1320/5.8=37, 621/6.0=37, 3907/1.8=36...(9) H VAL 104 + HB3 LEU 118 OK 37 87 43 100 3.9-7.9 3.2/3593=86, 3.0/3586=69, ~3941=51, ~3938=49...(8) H ARG 70 -?HB3 LEU 373 poor 13 47 28 - 3.5-9.3 H ALA 115 - HB3 LEU 118 far 2 100 3 - 5.6-7.8 H VAL 104 - HB3 LEU 418 far 2 87 3 - 4.4-24.6 H GLY 121 - HB3 LEU 418 far 0 87 0 - 7.3-23.5 H GLY 128 - HB3 LEU 118 far 0 99 0 - 8.3-21.3 H ALA 115 - HB3 LEU 418 far 0 100 0 - 8.4-22.5 Violated in 1 structures by 0.01 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 9 assignments used, quality = 0.00: HB THR 56 + HG LEU 418 far 5 99 5 - 1.9-17.7 HA ALA 55 + HG LEU 418 far 0 87 0 - 6.4-18.2 HA ALA 61 + HG LEU 418 far 0 85 0 - 6.5-17.1 HA ARG 108 + HG LEU 118 far 0 87 0 - 7.2-9.1 HA LEU 122 + HG LEU 118 far 0 95 0 - 7.6-9.9 HB2 SER 111 + HG LEU 118 far 0 96 0 - 7.6-9.9 HA3 GLY 110 + HG LEU 118 far 0 89 0 - 8.5-10.8 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.1-11.9 HA ARG 108 + HG LEU 418 far 0 87 0 - 9.6-27.4 Violated in 19 structures by 2.23 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 - 5.9-7.5 HE21 GLN 64 + HG LEU 418 far 0 100 0 - 6.5-18.9 Violated in 20 structures by 2.79 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.6-2.7 3916/2.1=71, 3921/2.1=62, 1303/3.0=59, 3.0/528=52...(14) H GLU 114 - HG LEU 118 far 0 97 0 - 5.5-6.8 H LEU 118 - HG LEU 418 far 0 99 0 - 6.4-20.6 H GLU 114 - HG LEU 418 far 0 97 0 - 8.0-20.5 Violated in 0 structures by 0.00 A. Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.77 A increased from 4.49 A): 1 out of 6 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 3.8-4.9 3.0/3888=75, 565/974=59, 3917/2.1=57, ~3942=57...(15) H VAL 104 - HG LEU 418 far 0 97 0 - 5.1-22.6 H VAL 104 - HG LEU 118 far 0 97 0 - 5.2-8.5 H GLY 121 - HG LEU 118 far 0 97 0 - 5.4-6.7 H ALA 115 - HG LEU 418 far 0 99 0 - 7.9-19.9 H GLY 121 - HG LEU 418 far 0 97 0 - 9.3-21.2 Violated in 3 structures by 0.03 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 1 out of 9 assignments used, quality = 0.25: HE22 GLN 107 + QD2 LEU 118 OK 25 100 25 100 3.6-5.9 2.3/3934=89, 1.7/3915=83, 3.8/3933=67, 3919/2.1=65...(10) HE22 GLN 64 - QD2 LEU 418 far 3 60 5 - 4.4-18.0 HZ PHE 92 - QD2 LEU 118 far 2 99 3 - 4.5-7.6 QD PHE 92 - QD2 LEU 118 far 2 87 3 - 3.8-7.7 HE22 GLN 107 - QD2 LEU 418 far 0 100 0 - 5.9-22.9 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 6.2-12.7 HE22 GLN 59 - QD2 LEU 418 far 0 93 0 - 6.6-12.4 QD PHE 92 - QD2 LEU 418 far 0 87 0 - 6.7-13.5 HZ PHE 92 - QD2 LEU 418 far 0 99 0 - 7.4-15.3 Violated in 15 structures by 0.66 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 1 out of 6 assignments used, quality = 0.42: HE21 GLN 107 + QD2 LEU 118 OK 42 100 43 100 3.8-6.4 2.3/3934=85, 1.7/3914=74, 3.8/3933=63, ~3936=55...(13) H GLN 107 - QD2 LEU 118 far 13 85 15 - 4.1-6.5 H SER 111 - QD2 LEU 118 far 11 65 18 - 4.3-6.7 H GLN 107 - QD2 LEU 418 far 0 85 0 - 5.1-23.4 HE21 GLN 107 - QD2 LEU 418 far 0 100 0 - 5.9-21.9 H SER 111 - QD2 LEU 418 far 0 65 0 - 9.7-21.2 Violated in 14 structures by 0.76 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.7-3.3 3.0/887=69, 3912/2.1=64, 1305=61, 3921/2.1=58...(14) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.2-5.7 H LEU 118 - QD2 LEU 418 far 0 99 0 - 7.1-18.7 H GLU 114 - QD2 LEU 418 far 0 97 0 - 7.4-18.7 Violated in 5 structures by 0.03 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.82 A increased from 4.06 A): 2 out of 7 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.0-4.7 3.0/3937=83, 3913/2.1=77, 1286=59, ~3942=59...(24) H GLY 121 + QD2 LEU 118 OK 29 97 30 98 4.4-6.6 619/887=82, 1320/5.8=33, 3909/3.1=32, 621/6.4=30...(10) H VAL 104 - QD2 LEU 418 far 2 97 3 - 2.5-20.6 H VAL 104 - QD2 LEU 118 far 0 97 0 - 5.3-8.0 H ALA 115 - QD2 LEU 418 far 0 99 0 - 7.9-18.2 H GLY 128 - QD2 LEU 118 far 0 92 0 - 8.8-19.7 H GLY 121 - QD2 LEU 418 far 0 97 0 - 9.2-19.5 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 9 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-4.6 2.3/3936=96, 3914/2.1=86, 3.8/3935=83, ~3934=70...(13) HZ PHE 92 - QD1 LEU 118 far 10 99 10 - 4.5-6.9 QD PHE 92 - QD1 LEU 118 far 7 87 8 - 4.8-7.0 HE22 GLN 64 - QD1 LEU 418 far 2 60 3 - 5.4-18.9 QD PHE 92 - QD1 LEU 418 far 0 87 0 - 5.5-13.7 HE22 GLN 59 - QD1 LEU 418 far 0 93 0 - 6.6-11.6 HZ PHE 92 - QD1 LEU 418 far 0 99 0 - 7.1-15.1 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.2-12.9 HE22 GLN 107 - QD1 LEU 418 far 0 100 0 - 8.4-22.8 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 6 assignments used, quality = 0.98: HE21 GLN 107 + QD1 LEU 118 OK 90 100 90 100 2.0-4.7 2.3/3936=89, 3915/2.1=78, 3.8/3935=72, 1.7/3919=67...(13) H GLN 107 + QD1 LEU 118 OK 82 85 98 99 3.0-4.4 3.3/3935=81, 4.4/3936=60, ~3933=46, 528/3941=38...(9) H SER 111 - QD1 LEU 118 far 10 65 15 - 4.6-6.7 H GLN 107 - QD1 LEU 418 far 0 85 0 - 7.3-23.3 HE21 GLN 107 - QD1 LEU 418 far 0 100 0 - 8.5-22.0 H SER 111 - QD1 LEU 418 far 0 65 0 - 8.7-21.0 Violated in 1 structures by 0.02 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.91 A increased from 3.68 A): 1 out of 4 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.3-4.0 3916/2.1=79, 3912/2.1=76, 1303/3.1=64, 4.8=55...(16) H GLU 114 - QD1 LEU 118 far 0 97 0 - 4.5-7.0 H LEU 118 - QD1 LEU 418 far 0 99 0 - 4.8-18.4 H GLU 114 - QD1 LEU 418 far 0 97 0 - 5.7-18.5 Violated in 3 structures by 0.02 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 7 assignments used, quality = 0.61: H ALA 115 + QD1 LEU 118 OK 38 90 43 100 2.7-5.4 3.0/3942=74, 3913/2.1=54, 3917/2.1=41, ~3937=38...(23) H VAL 104 + QD1 LEU 118 OK 37 100 40 92 3.0-5.6 3.0/3941=67, ~3938=37, ~3593=25, ~3586=22...(8) H GLY 121 - QD1 LEU 118 far 12 100 13 - 4.0-6.7 H VAL 104 - QD1 LEU 418 far 0 100 0 - 5.1-20.4 H ALA 115 - QD1 LEU 418 far 0 90 0 - 5.5-18.0 H GLY 128 - QD1 LEU 118 far 0 76 0 - 7.5-19.2 H GLY 121 - QD1 LEU 418 far 0 100 0 - 7.7-18.4 Violated in 5 structures by 0.06 A. Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 0 out of 6 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 418 far 2 100 3 - 4.7-18.5 H LEU 93 + QD1 LEU 118 far 0 100 0 - 6.1-9.3 HE1 HIS 51 + QD1 LEU 418 far 0 65 0 - 8.0-21.7 H LEU 62 + QD1 LEU 118 far 0 97 0 - 8.8-11.7 H LEU 62 + QD1 LEU 418 far 0 97 0 - 9.2-14.4 H GLN 64 + QD1 LEU 418 far 0 100 0 - 9.6-17.2 Violated in 20 structures by 2.99 A. Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.89 A increased from 4.12 A): 1 out of 3 assignments used, quality = 0.92: HA PRO 109 + QD1 LEU 118 OK 92 100 93 100 2.0-4.8 3.6/3940=78, ~3689=43, 3.6/3670=34, 2.3/3685=32...(15) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 7.7-17.3 HA PRO 109 - QD1 LEU 418 far 0 100 0 - 9.1-22.6 Violated in 6 structures by 0.13 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 HB3 LEU 96 - HG LEU 418 far 0 93 0 - 3.7-16.5 QD1 LEU 93 - HG LEU 418 far 0 100 0 - 3.9-19.9 QD1 LEU 118 - HG LEU 418 far 0 100 0 - 5.7-18.8 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 5.7-8.4 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 6.0-10.7 QD2 LEU 118 - HG LEU 418 far 0 85 0 - 6.8-19.0 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 8.6-11.6 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 11 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 HB3 LEU 96 - HG LEU 418 far 0 100 0 - 3.7-16.5 QD1 LEU 93 - HG LEU 418 far 0 85 0 - 3.9-19.9 QD1 LEU 118 - HG LEU 418 far 0 90 0 - 5.7-18.8 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 5.7-8.4 QG2 ILE 100 - HG LEU 418 far 0 90 0 - 5.7-15.9 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 6.0-10.7 QD2 LEU 118 - HG LEU 418 far 0 100 0 - 6.8-19.0 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 6.8-10.0 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 8.6-11.6 Violated in 0 structures by 0.00 A. Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.5-3.0 3.0=100 HB3 LEU 118 - HG LEU 418 far 0 100 0 - 7.0-23.5 QB ALA 102 - HG LEU 418 far 0 81 0 - 7.2-20.6 QB ALA 102 - HG LEU 118 far 0 81 0 - 8.5-12.0 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 2.1-2.5 3.1=100 QB ALA 102 - QD1 LEU 418 far 0 81 0 - 5.2-18.3 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 6.4-8.8 HB3 LEU 118 - QD1 LEU 418 far 0 100 0 - 7.4-20.5 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 18 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 2 65 3 - 2.4-6.1 HB VAL 104 - QD2 LEU 418 far 2 65 3 - 3.0-19.4 HB3 GLN 101 - QD2 LEU 418 far 0 96 0 - 3.8-18.5 HB3 ARG 103 - QD2 LEU 418 far 0 78 0 - 4.3-22.3 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 4.7-6.8 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 4.9-7.3 HB2 LEU 93 - QD2 LEU 418 far 0 99 0 - 5.3-19.8 HB3 GLU 113 - QD2 LEU 418 far 0 83 0 - 5.7-18.5 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.0-8.8 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 6.7-10.8 HG LEU 118 - QD2 LEU 418 far 0 100 0 - 6.8-19.0 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 6.9-11.4 HG LEU 122 - QD2 LEU 418 far 0 100 0 - 7.1-20.1 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 8.3-14.1 HB2 LEU 65 - QD2 LEU 418 far 0 99 0 - 9.3-16.5 HB3 GLU 125 - QD2 LEU 418 far 0 100 0 - 9.6-23.3 HB2 LEU 65 - QD2 LEU 118 far 0 99 0 - 10.0-15.8 Violated in 0 structures by 0.00 A. Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 1 out of 15 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD1 LEU 118 poor 12 65 38 48 1.8-4.3 3.0/3941=27, ~3593=13, 4.0/3922=9, ~3586=7 HG LEU 122 - QD1 LEU 118 far 2 100 3 - 2.8-6.5 HB3 GLN 101 - QD1 LEU 418 far 0 96 0 - 3.0-18.9 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.1-6.8 HB3 GLU 113 - QD1 LEU 418 far 0 83 0 - 4.8-18.1 HB2 LEU 93 - QD1 LEU 418 far 0 99 0 - 4.9-20.4 HB VAL 104 - QD1 LEU 418 far 0 65 0 - 5.5-19.8 HG LEU 118 - QD1 LEU 418 far 0 100 0 - 5.7-18.8 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 6.5-9.4 HB3 ARG 103 - QD1 LEU 418 far 0 78 0 - 6.7-22.1 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.9-9.2 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 6.9-9.2 HG LEU 122 - QD1 LEU 418 far 0 100 0 - 8.7-20.3 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.8-13.2 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.20 A increased from 3.01 A): 1 out of 21 assignments used, quality = 1.00: HB2 LEU 118 + QD1 LEU 118 OK 100 100 100 100 2.1-3.1 3.1=100 HG2 PRO 109 - QD1 LEU 118 poor 19 92 23 93 1.9-5.1 2.3/3940=50, 3.8/3924=23, 2.3/3670=22, 1.8/3681=20...(14) QB GLU 114 - QD1 LEU 118 far 17 99 18 - 2.2-6.0 QB GLN 105 - QD1 LEU 418 far 0 68 0 - 4.6-21.3 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 5.1-6.8 HG3 PRO 98 - QD1 LEU 418 far 0 85 0 - 5.4-20.0 QB GLU 114 - QD1 LEU 418 far 0 99 0 - 5.5-18.2 HG3 PRO 97 - QD1 LEU 418 far 0 81 0 - 5.6-15.1 HB2 GLU 60 - QD1 LEU 418 far 0 100 0 - 5.9-13.4 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 7.1-10.9 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 7.2-9.3 QB GLN 59 - QD1 LEU 418 far 0 97 0 - 7.3-11.3 HB2 LEU 118 - QD1 LEU 418 far 0 100 0 - 7.3-19.9 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 7.6-13.1 QG GLU 90 - QD1 LEU 418 far 0 85 0 - 8.0-20.8 HB3 GLN 64 - QD1 LEU 418 far 0 83 0 - 8.5-20.0 HG2 PRO 109 - QD1 LEU 418 far 0 92 0 - 8.5-21.4 HB2 PRO 112 - QD1 LEU 418 far 0 76 0 - 8.8-15.7 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 8.9-14.0 HB2 GLU 60 - QD1 LEU 118 far 0 100 0 - 9.6-15.6 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 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 30 95 35 91 2.2-4.7 2.5/3876=32, 3880=26, 2.5/3879=25, 2.5/3882=25...(14) HG2 PRO 109 - QD2 LEU 118 far 6 81 8 - 2.1-6.2 QG GLU 53 - QD2 LEU 418 far 0 68 0 - 5.3-16.8 HG3 PRO 98 - QD2 LEU 418 far 0 71 0 - 5.7-20.5 HB2 GLU 60 - QD2 LEU 418 far 0 100 0 - 5.9-12.7 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 5.9-10.2 QG GLU 90 - QD2 LEU 118 far 0 95 0 - 6.5-12.8 HG2 PRO 109 - QD2 LEU 418 far 0 81 0 - 6.7-20.9 HG3 PRO 97 - QD2 LEU 418 far 0 65 0 - 6.8-16.2 HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 7.0-9.1 HB3 GLN 64 - QD2 LEU 418 far 0 93 0 - 7.0-19.6 HB2 LEU 118 - QD2 LEU 418 far 0 99 0 - 7.1-20.5 QB GLU 114 - QD2 LEU 418 far 0 95 0 - 7.2-18.5 QB GLN 59 - QD2 LEU 418 far 0 89 0 - 7.5-11.8 QG GLU 90 - QD2 LEU 418 far 0 95 0 - 8.5-20.4 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 9.7-13.5 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 8 assignments used, quality = 0.97: QB GLN 107 + QD2 LEU 118 OK 97 100 98 100 1.9-4.0 3935/2.1=78, 2.1/3934=70, 3615=47, ~3936=42...(10) QB GLN 107 - QD2 LEU 418 far 0 100 0 - 4.7-20.0 HG2 PRO 97 - QD2 LEU 418 far 0 87 0 - 5.5-17.1 HB2 GLN 64 - QD2 LEU 418 far 0 85 0 - 6.4-19.4 QG GLU 125 - QD2 LEU 118 far 0 100 0 - 8.2-13.5 QG GLU 125 - QD2 LEU 418 far 0 100 0 - 8.7-22.1 HB VAL 88 - QD2 LEU 118 far 0 81 0 - 8.9-13.9 HG2 PRO 97 - QD2 LEU 118 far 0 87 0 - 9.5-12.3 Violated in 3 structures by 0.06 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 1 out of 6 assignments used, quality = 0.95: QG GLN 107 + QD2 LEU 118 OK 95 100 95 100 2.4-3.8 3936/2.1=69, 2.1/3933=68, 2.3/3915=50, 2.3/3914=46...(14) HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 5.5-11.9 QG GLN 107 - QD2 LEU 418 far 0 100 0 - 6.1-20.4 HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 6.5-9.0 HG2 GLU 113 - QD2 LEU 418 far 0 65 0 - 7.3-16.7 HG3 GLN 59 - QD2 LEU 418 far 0 97 0 - 7.4-14.1 Violated in 2 structures by 0.01 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.95: QB GLN 107 + QD1 LEU 118 OK 95 100 98 98 1.6-2.1 2.1/3936=58, 3933/2.1=57, 3615=42, ~3934=34...(11) HG2 PRO 97 - QD1 LEU 418 far 0 87 0 - 4.4-16.0 QB GLN 107 - QD1 LEU 418 far 0 100 0 - 6.8-19.8 QG GLU 125 - QD1 LEU 118 far 0 100 0 - 7.7-13.0 HB2 GLN 64 - QD1 LEU 418 far 0 85 0 - 8.1-19.7 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.6-11.6 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 9.3-18.2 QG GLU 125 - QD1 LEU 418 far 0 100 0 - 9.9-22.2 Violated in 1 structures by 0.03 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.8-3.6 2.1/3935=76, 3934/2.1=68, 3618=58, ~3933=40...(17) HG2 GLU 113 - QD1 LEU 418 far 0 65 0 - 6.6-16.3 HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 7.2-12.6 HG3 GLN 59 - QD1 LEU 418 far 0 97 0 - 7.3-13.8 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 8.1-10.7 QG GLN 107 - QD1 LEU 418 far 0 100 0 - 8.2-20.4 Violated in 0 structures by 0.00 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 19 assignments used, quality = 0.89: HA ALA 115 + QD2 LEU 118 OK 89 93 95 100 1.4-4.1 3942/2.1=80, 3888/2.1=65, 4118/3.1=44, 3884=38...(23) HA GLN 105 - QD2 LEU 418 far 2 76 3 - 3.1-22.7 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 4.2-6.6 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 4.9-7.7 HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.0-6.0 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 5.2-8.4 QA GLY 106 - QD2 LEU 418 far 0 100 0 - 5.9-22.7 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.1-8.1 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 6.2-10.5 HA ALA 115 - QD2 LEU 418 far 0 93 0 - 6.9-18.7 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 7.1-10.7 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 7.4-16.5 HA ALA 116 - QD2 LEU 418 far 0 68 0 - 7.5-14.8 HA GLN 91 - QD2 LEU 418 far 0 85 0 - 8.0-19.4 HA GLN 91 - QD2 LEU 118 far 0 85 0 - 9.3-14.1 QA GLY 121 - QD2 LEU 418 far 0 68 0 - 9.5-18.7 HA LEU 89 - QD2 LEU 418 far 0 92 0 - 9.7-18.2 HA GLN 59 - QD2 LEU 418 far 0 100 0 - 9.9-12.4 HA PRO 112 - QD2 LEU 418 far 0 60 0 - 9.9-16.9 Violated in 1 structures by 0.01 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 1 out of 18 assignments used, quality = 0.23: HA VAL 104 + QD2 LEU 118 OK 23 89 28 96 3.3-6.4 3941/2.1=43, 3588/3934=37, 488/3914=34, ~3593=33...(11) HA VAL 104 - QD2 LEU 418 far 2 89 3 - 4.2-20.7 HA3 GLY 94 - QD2 LEU 418 far 0 68 0 - 4.8-17.4 HD3 PRO 98 - QD2 LEU 418 far 0 81 0 - 5.2-18.7 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 5.8-7.1 HD3 PRO 58 - QD2 LEU 418 far 0 100 0 - 5.9-13.2 HA2 GLY 110 - QD2 LEU 118 far 0 100 0 - 5.9-8.4 QA GLY 128 - QD2 LEU 118 far 0 73 0 - 6.6-19.0 HA GLU 113 - QD2 LEU 418 far 0 90 0 - 6.7-16.3 HD2 PRO 97 - QD2 LEU 418 far 0 100 0 - 6.7-14.7 HA GLU 54 - QD2 LEU 418 far 0 89 0 - 6.9-18.0 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 7.2-9.4 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 7.3-12.7 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 9.1-16.3 HA3 GLY 94 - QD2 LEU 118 far 0 68 0 - 9.2-13.5 QA GLY 128 - QD2 LEU 418 far 0 73 0 - 9.4-26.0 HD2 PRO 97 - QD2 LEU 118 far 0 100 0 - 9.4-12.7 HA2 GLY 110 - QD2 LEU 418 far 0 100 0 - 9.5-23.5 Violated in 15 structures by 0.78 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 5.43 A increased from 4.35 A): 1 out of 2 assignments used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 2.4-5.3 3940/2.1=100, 3.0/3689=57, 6.6/3933=46, ~3670=45...(14) HD2 PRO 109 - QD2 LEU 418 far 0 76 0 - 6.1-21.9 Violated in 0 structures by 0.00 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.71: HD2 PRO 109 + QD1 LEU 118 OK 71 76 95 98 2.2-3.7 3675=61, 3.6/3924=33, 1.8/3670=32, 3939/2.1=31...(18) HD2 PRO 109 - QD1 LEU 418 far 0 76 0 - 7.7-22.2 Violated in 6 structures by 0.08 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 13 assignments used, quality = 0.88: HA VAL 104 + QD1 LEU 118 OK 88 99 95 93 1.7-4.3 3588/3936=36, 3938/2.1=35, 3586/3.1=30, ~3593=28...(12) HA3 GLY 94 - QD1 LEU 418 far 0 100 0 - 4.9-18.5 HD2 PRO 97 - QD1 LEU 418 far 0 65 0 - 4.9-13.9 HA GLU 113 - QD1 LEU 418 far 0 99 0 - 5.3-16.1 HA2 GLY 110 - QD1 LEU 118 far 0 63 0 - 6.0-8.2 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 6.6-12.9 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 6.6-8.6 HA VAL 104 - QD1 LEU 418 far 0 99 0 - 6.8-20.9 HD3 PRO 58 - QD1 LEU 418 far 0 73 0 - 7.0-13.6 HA3 GLY 94 - QD1 LEU 118 far 0 100 0 - 7.1-12.0 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 7.4-9.7 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 8.6-12.0 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.3-12.7 Violated in 3 structures by 0.05 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 13 assignments used, quality = 0.97: HA ALA 115 + QD1 LEU 118 OK 97 99 100 98 1.7-3.4 3937/2.1=53, 3888/2.1=53, 4118/3.1=39, 3884=24...(18) HA GLN 105 - QD1 LEU 118 far 0 60 0 - 3.7-5.8 HA ALA 116 - QD1 LEU 118 far 0 83 0 - 4.1-6.0 HA GLN 105 - QD1 LEU 418 far 0 60 0 - 4.6-23.3 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 4.8-6.3 HA ALA 115 - QD1 LEU 418 far 0 99 0 - 5.1-18.5 HA ALA 116 - QD1 LEU 418 far 0 83 0 - 6.0-14.7 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 6.9-10.7 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 7.5-11.0 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 7.6-15.4 QA GLY 106 - QD1 LEU 418 far 0 99 0 - 7.7-22.7 HA GLN 91 - QD1 LEU 418 far 0 71 0 - 8.0-20.2 HA GLN 59 - QD1 LEU 418 far 0 97 0 - 8.8-12.3 Violated in 3 structures by 0.02 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 0 out of 2 assignments used, quality = 0.00: HA VAL 119 + HG LEU 118 poor 20 100 20 - 3.2-6.1 HA VAL 119 + HG LEU 418 far 0 100 0 - 6.5-20.5 Violated in 14 structures by 0.83 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 8 assignments used, quality = 0.00: HG LEU 96 + HA VAL 119 far 6 76 8 - 3.4-7.5 HB3 ARG 103 + HA VAL 119 far 4 85 5 - 3.0-7.8 HG LEU 96 + HA VAL 419 far 2 76 3 - 3.3-17.4 QB ALA 61 + HA VAL 419 far 0 100 0 - 6.1-12.9 QB ALA 61 + HA VAL 119 far 0 100 0 - 7.0-11.7 HB3 PRO 109 + HA VAL 119 far 0 97 0 - 7.6-11.1 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 7.8-11.1 HB3 ARG 103 + HA VAL 419 far 0 85 0 - 8.6-22.8 Violated in 18 structures by 0.98 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.50 A increased from 4.61 A): 2 out of 3 assignments used, quality = 0.97: HB3 LEU 122 + HA VAL 119 OK 89 99 90 100 3.3-6.1 1879=98, 3.1/4006=96, 1.8/1882=91, 3.0/4002=87...(7) HG12 ILE 100 + HA VAL 119 OK 75 100 75 100 2.9-7.2 3953/3958=92, 2.1/2730=81, 3469/3948=52, 3468/3947=52...(6) HG12 ILE 100 - HA VAL 419 far 3 100 3 - 3.1-16.8 Violated in 0 structures by 0.00 A. Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.38 A increased from 3.18 A): 3 out of 14 assignments used, quality = 0.75: QD1 LEU 122 + HA VAL 119 OK 52 63 90 92 1.7-3.5 4006=62, 2.1/4002=42, 3.1/1882=28, 4.8/616=25...(7) QD2 LEU 122 + HA VAL 119 OK 29 60 53 92 1.9-5.6 2.1/4006=65, 2.1/4002=42, 3.1/1882=28, 4.8/616=25...(7) QQG VAL 104 + HA VAL 119 OK 26 71 78 47 1.7-4.4 3591/3947=16, 3592/3948=13, 3593/6.0=13, 3585/616=12 QG2 ILE 100 - HA VAL 119 poor 20 100 33 60 1.9-6.2 3.0/2730=26, 1675/616=23, ~3953=14, 3.2/3945=10...(6) QD1 ILE 100 - HA VAL 119 poor 15 89 28 63 1.7-5.3 2730=25, ~3953=22, 3472/3948=20, 2726/3.0=11 QD1 ILE 100 - HA VAL 419 far 2 89 3 - 1.0-12.2 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 3.8-8.1 QG2 ILE 100 - HA VAL 419 far 0 100 0 - 3.9-14.1 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 4.4-6.0 QQG VAL 104 - HA VAL 419 far 0 71 0 - 5.7-15.0 HB3 LEU 96 - HA VAL 419 far 0 76 0 - 6.0-15.8 QD2 LEU 118 - HA VAL 419 far 0 87 0 - 6.1-18.7 QD2 LEU 122 - HA VAL 419 far 0 60 0 - 6.6-18.1 QD1 LEU 122 - HA VAL 419 far 0 63 0 - 6.8-18.2 Violated in 1 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 5.50 A increased from 4.95 A): 1 out of 2 assignments used, quality = 0.84: QD1 LEU 96 + HA VAL 119 OK 84 99 85 100 3.2-5.9 3319/3958=94, 1754/3.2=94, 2.1/3948=80, ~3949=70...(13) QD1 LEU 96 - HA VAL 419 far 2 99 3 - 4.6-14.6 Violated in 5 structures by 0.11 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HA VAL 119 OK 97 99 98 100 2.8-5.5 1744/3958=95, 1753/3.2=92, 2.1/3947=77, 1315/3.0=68...(15) QD2 LEU 96 - HA VAL 419 far 5 99 5 - 3.3-12.9 Violated in 2 structures by 0.08 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QG1 VAL 119 OK 92 100 93 100 1.5-3.8 1744=92, 2.1/3952=61, 1753/2.1=61, 2.1/3319=59...(14) QD2 LEU 96 - QG1 VAL 419 far 5 100 5 - 1.3-9.6 Violated in 5 structures by 0.06 A. Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.6-8.7 QD2 LEU 62 + QG1 VAL 419 far 0 100 0 - 6.3-9.1 Violated in 20 structures by 2.06 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.60 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 96 + QG1 VAL 119 OK 94 99 95 100 1.3-3.6 3319=99, 2.1/3949=75, 2.1/3952=71, 1754/2.1=47...(13) QD1 LEU 96 - QG1 VAL 419 far 2 99 3 - 3.2-11.2 Violated in 4 structures by 0.05 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 1 out of 8 assignments used, quality = 0.52: HG LEU 96 + QG1 VAL 119 OK 52 85 63 99 1.2-5.4 2.1/3949=69, 2.1/3319=63, 3956/2.1=57, ~1753=36...(8) HG LEU 96 - QG1 VAL 419 far 2 85 3 - 1.9-13.3 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 3.9-9.6 HB2 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.3-6.6 HG2 GLN 91 - QG1 VAL 419 far 0 89 0 - 6.4-15.2 HG2 GLN 91 - QG1 VAL 119 far 0 89 0 - 8.3-11.4 QB ARG 66 - QG1 VAL 119 far 0 99 0 - 9.4-14.0 HB2 LEU 122 - QG1 VAL 419 far 0 99 0 - 9.8-18.0 Violated in 15 structures by 0.78 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 1 out of 5 assignments used, quality = 0.48: HG12 ILE 100 + QG1 VAL 119 OK 48 100 58 84 2.5-5.9 3468/3319=41, 3469/3949=38, ~2730=25, 3945/3958=15...(8) HG12 ILE 100 - QG1 VAL 419 far 3 100 3 - 3.8-13.5 HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 5.4-7.7 QB ALA 63 - QG1 VAL 419 far 0 63 0 - 6.5-9.7 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 6.8-11.0 Violated in 8 structures by 0.47 A. Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 1 out of 17 assignments used, quality = 0.20: QB ARG 123 + QG2 VAL 119 OK 20 81 35 71 2.7-6.4 2.3/1756=52, 5.5/3978=23, 4031/1761=22 HB3 GLN 101 - QG2 VAL 419 far 15 100 15 - 2.7-13.8 HB VAL 104 - QG2 VAL 119 far 14 95 15 - 3.7-8.2 HG LEU 122 - QG2 VAL 119 far 13 87 15 - 3.4-6.1 HB2 GLU 53 - QG2 VAL 419 far 8 81 10 - 3.1-12.8 HG LEU 118 - QG2 VAL 119 far 7 87 8 - 3.3-6.6 QB ARG 123 - QG2 VAL 419 far 2 81 3 - 3.7-12.2 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 4.9-10.1 HB2 LEU 93 - QG2 VAL 419 far 0 78 0 - 5.1-16.2 HG LEU 122 - QG2 VAL 419 far 0 87 0 - 5.6-14.3 HG LEU 118 - QG2 VAL 419 far 0 87 0 - 6.0-14.1 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 6.7-10.6 HB VAL 104 - QG2 VAL 419 far 0 95 0 - 6.8-13.9 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.5-11.3 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 7.7-10.7 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 8.0-14.6 HB3 GLU 125 - QG2 VAL 419 far 0 89 0 - 8.6-17.0 Violated in 16 structures by 0.83 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.53: HG LEU 96 + QG2 VAL 119 OK 53 85 63 100 2.3-5.2 3952/2.1=79, 2.1/1753=77, 2.1/1754=77, ~3949=48...(11) HB2 LEU 122 - QG2 VAL 119 far 7 99 8 - 3.6-6.7 HG LEU 96 - QG2 VAL 419 far 4 85 5 - 3.1-11.7 HG2 ARG 103 - QG2 VAL 119 far 0 78 0 - 4.6-10.6 HG2 GLN 91 - QG2 VAL 419 far 0 89 0 - 7.5-15.1 HB2 LEU 122 - QG2 VAL 419 far 0 99 0 - 7.5-16.3 HG2 ARG 103 - QG2 VAL 419 far 0 78 0 - 8.3-15.9 HG2 GLN 91 - QG2 VAL 119 far 0 89 0 - 9.8-13.0 Violated in 14 structures by 0.87 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.86: HB2 ASP 120 + QG2 VAL 119 OK 86 89 98 100 2.4-4.6 1491=84, 804/806=81, 1.8/1488=79, 3.0/1761=79...(10) QB TYR 52 - QG2 VAL 419 far 10 100 10 - 2.4-8.6 QB TYR 52 - QG2 VAL 119 far 10 100 10 - 4.6-6.5 HB2 ASP 120 - QG2 VAL 419 far 4 89 5 - 3.7-12.6 Violated in 2 structures by 0.04 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 2.0-3.1 3.2=93, 3.0/3969=51, 3.6/807=32, ~3979=21...(12) HA VAL 119 - QG1 VAL 419 far 0 100 0 - 6.1-15.2 Violated in 1 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 7 assignments used, quality = 0.96: HA ALA 116 + QG1 VAL 119 OK 95 98 98 99 1.5-3.7 3960/2.1=69, 3883=62, 1759/2.1=53, 117/174=40...(11) HA ALA 115 + QG1 VAL 119 OK 30 81 48 78 2.3-5.8 3883=25, 5.4/3883=18, 4121/4239=18, 4118/6.6=15...(10) HA ALA 116 - QG1 VAL 419 far 2 98 3 - 3.4-11.2 HD2 PRO 98 - QG1 VAL 419 far 0 87 0 - 4.8-16.3 HA ALA 115 - QG1 VAL 419 far 0 81 0 - 6.1-15.2 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 6.8-11.0 HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.6-10.4 Violated in 1 structures by 0.02 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.24: HA ALA 116 + HB VAL 119 OK 24 98 28 88 2.0-5.4 1759/2.1=51, 3959/2.1=50, 117/3966=29, 3890=20 HA ALA 115 - HB VAL 119 far 0 81 0 - 4.4-9.1 HA ALA 116 - HB VAL 419 far 0 98 0 - 4.5-13.6 HD2 PRO 98 - HB VAL 419 far 0 87 0 - 5.2-18.6 HA ALA 115 - HB VAL 419 far 0 81 0 - 6.9-18.4 HD2 PRO 98 - HB VAL 119 far 0 87 0 - 8.3-12.0 Violated in 17 structures by 1.27 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 5 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 2.9-4.2 616=99, 3995/4006=74, 1324/4002=71, 594/3.6=62...(14) HE21 GLN 101 - HA VAL 419 far 0 60 0 - 5.3-20.0 HE21 GLN 101 - HA VAL 119 far 0 60 0 - 7.3-10.4 H LEU 122 - HA VAL 419 far 0 100 0 - 7.5-20.7 HE21 GLN 64 - HA VAL 419 far 0 100 0 - 8.4-18.6 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 2 assignments used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.5-2.9 3.0=100 H VAL 119 - HA VAL 419 far 0 100 0 - 5.9-19.0 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 4 assignments used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.4-3.6 3.6=100 H ALA 55 - HA VAL 419 far 2 100 3 - 4.1-16.3 H ASP 120 - HA VAL 419 far 2 95 3 - 3.2-18.0 H ALA 55 - HA VAL 119 far 0 100 0 - 8.8-14.8 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 = 0.27: HZ PHE 92 + HB VAL 119 OK 27 99 28 100 3.6-6.8 174/2.1=92, 181/2.1=91, 117/3960=64, ~163=58...(7) HE22 GLN 59 - HB VAL 419 far 14 90 15 - 1.8-9.4 HE22 GLN 59 - HB VAL 119 far 5 90 5 - 3.6-11.2 HE22 GLN 107 - HB VAL 119 far 2 100 3 - 4.7-10.1 QD PHE 92 - HB VAL 119 far 0 83 0 - 5.6-8.7 HE22 GLN 64 - HB VAL 419 far 0 65 0 - 6.2-18.3 HZ PHE 92 - HB VAL 419 far 0 99 0 - 6.8-14.4 QD PHE 92 - HB VAL 419 far 0 83 0 - 7.5-14.3 Violated in 16 structures by 0.68 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, 599/805=45...(10) H VAL 119 - HB VAL 419 far 0 100 0 - 4.3-16.8 Violated in 2 structures by 0.01 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 4.25 A increased from 3.78 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + HB VAL 119 OK 95 95 100 100 2.3-4.2 4.3=98, 3981/2.1=80, 3970/2.1=79, 599/3967=65...(9) H ALA 55 - HB VAL 419 far 7 100 8 - 3.9-14.8 H ASP 120 - HB VAL 419 far 2 95 3 - 2.5-15.7 H ALA 55 - HB VAL 119 far 0 100 0 - 6.9-12.8 Violated in 0 structures by 0.00 A. Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.96: H VAL 119 + QG1 VAL 119 OK 96 99 98 100 1.4-2.7 1312=96, 1309/2.1=47, 3.0/3958=46, 3979/2.1=44...(15) H VAL 119 - QG1 VAL 419 far 0 99 0 - 5.1-14.3 H GLN 91 - QG1 VAL 419 far 0 99 0 - 8.8-16.6 H GLY 128 - QG1 VAL 119 far 0 60 0 - 8.9-16.5 H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.1-11.0 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 1 out of 4 assignments used, quality = 0.92: H ASP 120 + QG1 VAL 119 OK 92 95 98 100 1.6-4.1 807=94, 806/2.1=72, 599/3969=67, 3.6/3958=63...(13) H ALA 55 - QG1 VAL 419 far 2 100 3 - 3.4-13.1 H ASP 120 - QG1 VAL 419 far 2 95 3 - 4.1-13.7 H ALA 55 - QG1 VAL 119 far 0 100 0 - 6.5-11.5 Violated in 2 structures by 0.03 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 1 out of 11 assignments used, quality = 0.80: HZ PHE 92 + QG1 VAL 119 OK 80 92 88 100 1.7-4.1 174=80, 181/2.1=58, 2.2/163=56, 3966/2.1=40...(11) HE22 GLN 59 - QG1 VAL 419 poor 9 99 28 34 1.8-8.8 2174/2139=10, 3976/2.1=9, 3353/3319=6, 3892/3883=5...(6) QD PHE 92 - QG1 VAL 119 far 7 97 8 - 3.5-5.6 HE22 GLN 59 - QG1 VAL 119 far 2 99 3 - 2.7-9.6 HE22 GLN 107 - QG1 VAL 119 far 2 99 3 - 3.7-8.1 H LEU 96 - QG1 VAL 419 far 2 63 3 - 2.9-12.9 H LEU 96 - QG1 VAL 119 far 0 63 0 - 4.3-6.2 HZ PHE 92 - QG1 VAL 419 far 0 92 0 - 5.1-12.3 QD PHE 92 - QG1 VAL 419 far 0 97 0 - 5.3-11.2 H PHE 50 - QG1 VAL 119 far 0 96 0 - 8.9-13.4 H PHE 50 - QG1 VAL 419 far 0 96 0 - 9.6-15.7 Violated in 3 structures by 0.04 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 4.06 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.97: QE PHE 92 + QG1 VAL 119 OK 97 99 98 100 1.7-3.9 163=99, 2.2/174=78, 165/3319=56, ~181=48...(15) QE PHE 92 - QG1 VAL 419 far 2 99 3 - 4.3-10.6 HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 5.4-12.4 HD2 HIS 51 - QG1 VAL 419 far 0 85 0 - 6.5-15.3 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.63 A increased from 4.11 A): 2 out of 2 assignments used, quality = 0.87: QE TYR 52 + QG2 VAL 119 OK 84 96 88 100 2.0-5.4 238=94, 240/1753=71, 3975/2.1=56, 239/1754=40...(13) QE TYR 52 + QG2 VAL 419 OK 21 96 40 55 2.0-6.8 2173/2140=13, 2168/2131=12, 2160/2156=12, 48/2145=11...(9) Violated in 1 structures by 0.00 A. Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.50 A increased from 5.13 A): 1 out of 2 assignments used, quality = 0.76: QE TYR 52 + QG1 VAL 119 OK 76 96 80 100 1.7-6.1 238/2.1=96, 240/3949=89, 239/3319=63, 232/2139=49...(7) QE TYR 52 - QG1 VAL 419 poor 19 96 20 - 1.8-8.4 Violated in 11 structures by 0.18 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.44: HZ PHE 92 + QG2 VAL 119 OK 44 92 48 100 2.3-5.2 181=89, 3972/2.1=72, 3966/2.1=52, ~163=43...(13) H LEU 96 - QG2 VAL 419 poor 14 63 23 - 2.9-11.4 HE22 GLN 59 - QG2 VAL 119 poor 12 99 25 47 3.6-8.3 866/2156=19, 167/841=15, 2174/2140=11, 4260/2131=9 HE22 GLN 59 - QG2 VAL 419 poor 10 99 23 45 2.4-7.1 866/2156=16, 4254/2140=9, 3972/2.1=8, 167/841=7...(8) HZ PHE 92 - QG2 VAL 419 far 0 92 0 - 4.5-10.7 H LEU 96 - QG2 VAL 119 far 0 63 0 - 4.7-7.4 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 5.0-7.3 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 5.4-9.7 QD PHE 92 - QG2 VAL 419 far 0 97 0 - 5.4-10.6 HE22 GLN 107 - QG2 VAL 419 far 0 99 0 - 9.9-17.8 Violated in 13 structures by 0.48 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 5.34 A increased from 4.50 A): 1 out of 6 assignments used, quality = 0.97: QE PHE 92 + QG2 VAL 119 OK 97 100 98 100 3.3-5.5 163/2.1=98, 2.2/181=96, ~174=77, 3349/1753=76...(16) QE PHE 92 - QG2 VAL 419 far 2 100 3 - 3.7-9.8 HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 5.9-11.2 HD2 HIS 51 - QG2 VAL 419 far 0 97 0 - 6.1-14.2 QD PHE 50 - QG2 VAL 419 far 0 76 0 - 6.7-11.4 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 7.7-10.3 Violated in 4 structures by 0.02 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 6 assignments used, quality = 0.92: H LEU 122 + QG2 VAL 119 OK 92 100 93 100 4.0-5.4 616/3.2=78, 1328/2.1=66, 594/806=66, 614/1761=54...(10) HE21 GLN 101 - QG2 VAL 419 poor 14 60 23 - 1.4-14.2 HE21 GLN 64 - QG2 VAL 419 far 2 100 3 - 5.3-12.8 HE21 GLN 101 - QG2 VAL 119 far 2 60 3 - 5.2-8.4 H LEU 122 - QG2 VAL 419 far 0 100 0 - 6.7-14.6 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.7-13.0 Violated in 2 structures by 0.04 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 1 out of 3 assignments used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.9-3.7 1312/2.1=84, 3.9=82, 1309/2.1=70, 599/806=52...(16) H VAL 119 - QG2 VAL 419 far 0 100 0 - 4.6-13.0 H GLN 91 - QG2 VAL 419 far 0 89 0 - 9.5-16.3 Violated in 4 structures by 0.01 A. Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 1.5-3.3 806=95, 3970/2.1=69, 805/2.1=62, 3.0/1761=56...(12) H ALA 55 - QG2 VAL 419 far 10 100 10 - 1.5-10.9 H ASP 120 - QG2 VAL 419 far 2 95 3 - 2.4-12.3 H ALA 55 - QG2 VAL 119 far 0 100 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 1 out of 9 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.4-2.9 2.5=100 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.4-13.3 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 6.6-11.6 H LEU 122 - QA GLY 421 far 0 100 0 - 7.0-20.0 HE21 GLN 59 - QA GLY 421 far 0 57 0 - 7.1-13.9 HE21 GLN 101 - QA GLY 421 far 0 65 0 - 7.5-18.1 HE21 GLN 101 - QA GLY 406 far 0 39 0 - 8.4-25.7 H LEU 122 - QA GLY 106 far 0 70 0 - 8.6-12.5 HE21 GLN 59 - QA GLY 406 far 0 33 0 - 10.0-17.3 Violated in 0 structures by 0.00 A. Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 1 out of 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 - 5.1-6.3 H VAL 104 - QA GLY 421 far 0 99 0 - 6.1-21.1 H VAL 104 - QA GLY 121 far 0 99 0 - 7.3-10.7 H ALA 115 - QA GLY 406 far 0 43 0 - 7.9-25.0 H GLY 121 - QA GLY 406 far 0 69 0 - 8.0-25.0 H GLY 121 - QA GLY 421 far 0 99 0 - 8.4-19.9 H ALA 115 - QA GLY 121 far 0 71 0 - 9.4-10.9 H ALA 115 - QA GLY 106 far 0 43 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 59 - HA LEU 122 far 0 57 0 - 9.2-17.5 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.1-3.6 3.6=98, 603/2.9=58, 5.1/564=31, 1884/3.0=29...(12) H ARG 123 - HA LEU 422 far 0 98 0 - 9.7-22.8 Violated in 2 structures by 0.00 A. Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 97 97 100 100 2.2-2.9 1326=86, 1324/3.0=67, 1327/1.8=66, 3995/3.1=51...(15) H LEU 122 - HB2 LEU 422 far 0 97 0 - 9.5-24.2 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 6 assignments used, quality = 0.99: H LEU 122 + HB3 LEU 122 OK 99 100 100 99 3.5-3.7 4.0=99 H GLY 57 - HB3 LEU 422 far 0 73 0 - 7.9-16.5 H LEU 122 - HB3 LEU 422 far 0 100 0 - 8.9-23.6 HE21 GLN 59 - HB3 LEU 122 far 0 78 0 - 9.3-18.0 HE21 GLN 59 - HB3 LEU 422 far 0 78 0 - 9.9-15.5 HE21 GLN 101 - HB3 LEU 422 far 0 85 0 - 9.9-24.5 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 6 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 1.8-2.7 1324=99, 1326/3.0=74, 3995/2.1=68, 3991/2.1=62...(14) HE21 GLN 101 - HG LEU 422 far 0 65 0 - 7.1-22.1 H LEU 122 - HG LEU 422 far 0 100 0 - 7.2-21.7 HE21 GLN 59 - HG LEU 422 far 0 57 0 - 7.6-13.1 HE21 GLN 59 - HG LEU 122 far 0 57 0 - 7.6-15.5 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.9-13.0 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.46 A increased from 4.20 A): 1 out of 4 assignments used, quality = 0.55: H ARG 123 + HG LEU 122 OK 55 60 93 100 1.9-4.8 593/1324=77, 3992/2.1=67, 5.4=56, 1881/3.0=54...(16) H LEU 118 - HG LEU 122 far 0 100 0 - 5.4-7.0 H LEU 118 - HG LEU 422 far 0 100 0 - 6.8-21.8 H ARG 123 - HG LEU 422 far 0 60 0 - 7.0-20.7 Violated in 3 structures by 0.03 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 6.9-16.3 H ALA 115 + HG LEU 122 far 0 95 0 - 9.3-11.5 Violated in 20 structures by 4.50 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 4.13 A increased from 3.89 A): 1 out of 9 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 2.7-4.0 1324/2.1=95, 2.9/565=84, 1326/3.1=80, 3995/2.1=77...(17) H LEU 122 - QD2 LEU 422 far 0 100 0 - 5.1-18.6 HE21 GLN 101 - QD2 LEU 422 far 0 65 0 - 6.3-19.7 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 7.0-14.5 HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.1-12.5 HE21 GLN 59 - QD2 LEU 422 far 0 57 0 - 7.7-11.6 HE21 GLN 64 - QD2 LEU 386 far 0 77 0 - 8.4-17.0 H PHE 47 - QD2 LEU 86 far 0 78 0 - 9.3-12.8 HE21 GLN 64 - QD2 LEU 422 far 0 100 0 - 9.7-18.9 Violated in 0 structures by 0.00 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.73 A increased from 4.21 A): 1 out of 8 assignments used, quality = 0.60: H ARG 123 + QD2 LEU 122 OK 60 60 100 100 1.9-4.8 3.6/565=87, 3989/2.1=81, 5.1=80, 593/3991=66...(17) H GLN 82 - QD2 LEU 86 poor 13 65 20 - 4.5-6.7 H ARG 123 - QD2 LEU 422 far 0 60 0 - 5.2-17.4 H GLN 82 - QD2 LEU 386 far 0 65 0 - 5.7-14.4 H LEU 118 - QD2 LEU 122 far 0 100 0 - 6.0-7.7 H LEU 118 - QD2 LEU 422 far 0 100 0 - 6.3-19.8 H ALA 43 - QD2 LEU 86 far 0 48 0 - 6.7-11.4 H GLU 114 - QD2 LEU 86 far 0 77 0 - 7.5-13.5 Violated in 2 structures by 0.01 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 4 assignments used, quality = 0.88: H ARG 103 + QD1 LEU 122 OK 88 99 93 95 3.2-6.0 3560/4007=55, 3566/3556=40, 3568/3543=31, 3.0/3559=27...(10) H ILE 100 - QD1 LEU 122 far 17 100 18 - 4.3-8.1 H ILE 100 - QD1 LEU 422 far 2 100 3 - 2.5-17.8 H ARG 103 - QD1 LEU 422 far 0 99 0 - 6.7-20.4 Violated in 4 structures by 0.12 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.79 A increased from 3.37 A): 1 out of 3 assignments used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 2.9-3.7 1324/2.1=86, 1326/4014=77, 3991/2.1=60, 1327/4013=54...(16) H LEU 122 - QD1 LEU 422 far 0 97 0 - 6.2-19.2 HE21 GLN 64 - QD1 LEU 422 far 0 100 0 - 7.7-18.0 Violated in 3 structures by 0.03 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 3 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 0 99 0 - 4.5-13.7 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.1-9.7 H ALA 115 + QD1 LEU 422 far 0 95 0 - 8.4-19.1 Violated in 20 structures by 2.66 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 5.2-8.5 H LEU 68 + QD2 LEU 386 far 0 60 0 - 6.8-14.1 H LEU 68 + QD2 LEU 86 far 0 60 0 - 8.3-11.4 H SER 79 + QD2 LEU 386 far 0 100 0 - 9.9-15.2 Violated in 20 structures by 2.53 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 4.4-10.4 HG12 ILE 100 - HB2 LEU 422 far 0 100 0 - 5.4-20.1 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 5 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 4 81 5 - 1.9-8.5 HG LEU 96 - HB3 LEU 122 far 0 83 0 - 7.7-12.1 HG LEU 96 - HB3 LEU 422 far 0 83 0 - 8.6-20.9 HG2 ARG 103 - HB3 LEU 422 far 0 81 0 - 10.0-25.0 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 8 assignments used, quality = 0.98: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 2.9-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 22 65 45 75 1.7-6.6 3556/3.1=19, ~4007=15, 568/1.8=15, ~3543=14...(13) HB3 GLU 125 - HB3 LEU 122 far 12 99 13 - 2.9-9.2 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 5.2-9.8 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 6.8-9.5 HB3 GLU 125 - HB3 LEU 422 far 0 99 0 - 7.8-24.4 HB3 GLN 101 - HB3 LEU 122 far 0 99 0 - 8.6-12.0 HB3 GLN 101 - HB3 LEU 422 far 0 99 0 - 9.0-23.5 Violated in 0 structures by 0.00 A. Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 1 out of 3 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.6 3.0=100 HG12 ILE 100 - HA LEU 422 far 0 100 0 - 6.8-20.4 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.1-11.5 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.40 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 1.8-4.4 4006/2.1=92, 616/1324=67, 1882/3.0=53, 1879/3.0=45...(8) HA VAL 119 - HG LEU 422 far 0 100 0 - 7.9-20.6 Violated in 4 structures by 0.04 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.95 A increased from 4.40 A): 1 out of 8 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 3.5-5.1 2.5/1324=99, 3607=78, 2.5/1318=74, ~3995=63...(18) QA GLY 127 - HG LEU 122 far 2 95 3 - 4.7-14.2 QA GLY 121 - HG LEU 422 far 2 78 3 - 4.6-20.4 QA GLY 106 - HG LEU 122 far 0 100 0 - 6.5-11.4 HA ALA 115 - HG LEU 122 far 0 87 0 - 6.6-10.0 HA GLN 105 - HG LEU 122 far 0 85 0 - 8.6-11.8 HA GLN 105 - HG LEU 422 far 0 85 0 - 9.3-26.9 HA ALA 115 - HG LEU 422 far 0 87 0 - 9.6-22.5 Violated in 3 structures by 0.02 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 5.29 A increased from 4.46 A): 1 out of 6 assignments used, quality = 0.83: HA LEU 118 + HG LEU 122 OK 83 100 98 85 3.1-5.2 619/1318=67, 5.3/4002=54 HA ARG 103 - HG LEU 122 far 10 96 10 - 4.7-9.4 HA LEU 118 - HG LEU 422 far 0 100 0 - 6.0-22.7 HA2 GLY 57 - HG LEU 422 far 0 93 0 - 7.0-17.4 HA2 GLY 57 - HG LEU 122 far 0 93 0 - 8.7-14.4 HA ARG 103 - HG LEU 422 far 0 96 0 - 10.0-25.9 Violated in 4 structures by 0.06 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 9 assignments used, quality = 0.33: HA ILE 100 + QD1 LEU 122 OK 33 96 50 69 1.9-5.7 425/2.1=19, 3461/4007=16, 3549/4036=15, 3496/3994=14...(10) QA GLY 121 - QD1 LEU 422 far 0 78 0 - 4.2-17.8 QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.3-5.3 HA ILE 100 - QD1 LEU 422 far 0 96 0 - 4.9-18.3 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 5.6-8.5 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 7.9-11.9 HA GLN 105 - QD1 LEU 422 far 0 71 0 - 8.6-23.8 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.2-13.3 HB3 SER 111 - QD1 LEU 122 far 0 100 0 - 9.8-13.8 Violated in 14 structures by 0.74 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 2 assignments used, quality = 0.78: HA VAL 119 + QD1 LEU 122 OK 78 100 90 87 1.7-3.5 4002/2.1=43, 616/3995=32, 1882/3.1=28, 1879/4013=23...(8) HA VAL 119 - QD1 LEU 422 far 0 100 0 - 6.8-18.2 Violated in 5 structures by 0.19 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 6 assignments used, quality = 0.89: QD ARG 103 + QD1 LEU 122 OK 89 100 90 99 1.8-4.3 4008/2.1=64, 3560/3994=35, 3.3/3556=34, 3546=32...(22) HD3 PRO 97 - QD1 LEU 422 far 0 100 0 - 4.7-15.0 HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.5-9.2 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.1-9.5 QD ARG 103 - QD1 LEU 422 far 0 100 0 - 8.2-20.3 QD ARG 124 - QD1 LEU 422 far 0 87 0 - 8.9-19.8 Violated in 5 structures by 0.08 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 4.06 A increased from 3.61 A): 1 out of 14 assignments used, quality = 0.95: QD ARG 103 + QD2 LEU 122 OK 95 100 98 98 2.2-4.1 4007/2.1=72, 3546=32, 3.3/3556=23, 2.5/4036=21...(16) HA LEU 73 - QD2 LEU 86 lone 3 72 38 10 3.3-7.1 1853/193=6, 2.9/3051=5 HD3 PRO 97 - QD2 LEU 422 far 2 97 3 - 4.1-14.8 HD2 ARG 70 - QD2 LEU 386 lone 1 62 33 7 3.2-9.7 2570/7.0=4, 1783/4187=3 QD ARG 124 - QD2 LEU 122 far 0 71 0 - 4.8-8.0 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 4.9-10.5 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 4.9-9.5 QD ARG 124 - QD2 LEU 422 far 0 71 0 - 6.9-17.9 HB2 PHE 47 - QD2 LEU 86 far 0 44 0 - 7.9-13.0 HD2 ARG 108 - QD2 LEU 122 far 0 71 0 - 7.9-14.8 HA LEU 73 - QD2 LEU 386 far 0 72 0 - 8.2-12.3 QD ARG 103 - QD2 LEU 422 far 0 100 0 - 9.4-19.6 QD ARG 46 - QD2 LEU 86 far 0 75 0 - 9.4-13.4 HB2 PHE 47 - QD2 LEU 386 far 0 44 0 - 9.9-14.8 Violated in 3 structures by 0.05 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 13 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 1.9-2.5 3.1=100 ?HB3 LEU 73 - QD2 LEU 86 poor 15 34 45 - 2.0-6.6 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 3.8-8.8 QG ARG 66 - QD2 LEU 386 far 0 66 0 - 4.2-10.3 HG12 ILE 100 - QD2 LEU 422 far 0 100 0 - 4.6-16.1 QG ARG 74 - QD2 LEU 86 far 0 73 0 - 5.2-8.3 QB ALA 63 - QD2 LEU 386 far 0 44 0 - 5.9-11.4 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 6.1-9.9 QG ARG 74 - QD2 LEU 386 far 0 73 0 - 7.0-11.3 HB3 LEU 122 - QD2 LEU 422 far 0 99 0 - 7.9-19.6 QB ALA 63 - QD2 LEU 86 far 0 44 0 - 9.7-12.4 QB ALA 63 - QD2 LEU 422 far 0 65 0 - 9.9-15.2 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 24 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 poor 19 83 30 76 1.8-6.0 3.3/4008=21, 3556/2.1=18, 3556=12, ~3543=12...(14) HB3 GLU 125 - QD2 LEU 122 far 7 100 8 - 2.7-7.0 HB3 GLU 81 - QD2 LEU 386 far 0 78 0 - 3.2-14.8 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 3.3-8.1 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 4.8-8.1 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 5.4-10.5 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 5.7-8.9 HB2 ARG 74 - QD2 LEU 86 far 0 66 0 - 5.8-9.4 HB3 GLN 101 - QD2 LEU 422 far 0 93 0 - 5.9-18.8 HG LEU 122 - QD2 LEU 422 far 0 100 0 - 6.8-19.9 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.0-11.3 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 7.4-11.9 HG LEU 118 - QD2 LEU 422 far 0 100 0 - 7.4-20.6 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 7.6-14.5 HB3 GLU 125 - QD2 LEU 422 far 0 100 0 - 7.9-20.7 HB3 GLU 113 - QD2 LEU 86 far 0 62 0 - 8.5-14.2 QB ARG 46 - QD2 LEU 86 far 0 71 0 - 8.8-13.0 HB3 ARG 103 - QD2 LEU 422 far 0 83 0 - 9.0-21.4 HB3 GLU 113 - QD2 LEU 386 far 0 62 0 - 9.1-18.4 HB3 PRO 112 - QD2 LEU 386 far 0 42 0 - 9.2-15.1 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.6-12.3 HB2 LEU 65 - QD2 LEU 386 far 0 73 0 - 9.7-14.0 HB2 ARG 74 - QD2 LEU 386 far 0 66 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 3.35 A increased from 2.82 A): 2 out of 14 assignments used, quality = 0.97: HB2 LEU 122 + QD2 LEU 122 OK 96 96 100 100 3.0-3.2 3.1=100 HG2 ARG 103 + QD2 LEU 122 OK 28 65 48 92 1.7-5.8 2.5/4008=43, ~4007=27, 2.9/3556=18, 1.8/4036=17...(15) QB ARG 66 - QD2 LEU 386 far 0 78 0 - 4.6-9.1 HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.5-10.2 HG LEU 96 - QD2 LEU 422 far 0 93 0 - 5.5-17.4 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 5.6-8.7 HB2 LYS 80 - QD2 LEU 386 far 0 69 0 - 5.7-14.6 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 6.3-9.5 HB2 LEU 122 - QD2 LEU 422 far 0 96 0 - 6.9-19.4 HB3 PRO 109 - QD2 LEU 86 far 0 46 0 - 7.8-14.1 HG2 GLN 91 - QD2 LEU 86 far 0 54 0 - 8.1-11.5 HG2 GLN 91 - QD2 LEU 386 far 0 54 0 - 8.3-13.2 HB3 PRO 109 - QD2 LEU 122 far 0 68 0 - 8.4-12.1 HG2 ARG 103 - QD2 LEU 422 far 0 65 0 - 9.4-20.3 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 7 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.1-2.7 3.1=88, 1.8/4014=78, 1327/3995=26, ~565=20...(13) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 3.6-7.6 HG12 ILE 100 - QD1 LEU 422 far 0 99 0 - 3.8-16.4 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 5.2-9.5 HB2 LEU 96 - QD1 LEU 422 far 0 71 0 - 6.5-17.2 QB ALA 63 - QD1 LEU 422 far 0 83 0 - 9.0-14.5 HB3 LEU 122 - QD1 LEU 422 far 0 100 0 - 9.3-21.0 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 85 100 92 1.9-2.4 3.1=58, 1.8/4013=52, 1326/3995=25, 570/2.1=19...(10) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 4.9-8.4 HG LEU 96 - QD1 LEU 422 far 0 99 0 - 5.7-17.4 QB ALA 61 - QD1 LEU 422 far 0 68 0 - 6.4-12.8 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 6.6-10.1 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 7.5-12.0 HB2 LEU 122 - QD1 LEU 422 far 0 85 0 - 8.2-20.9 Violated in 0 structures by 0.00 A. Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 2 out of 15 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 27 65 60 70 1.6-3.9 3.3/4007=18, 1.8/3543=15, 4.0/3994=12, 3556=11...(14) HB VAL 104 - QD1 LEU 122 far 14 78 18 - 2.0-5.7 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.7-5.8 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.3-8.7 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 5.4-8.6 HB3 GLN 101 - QD1 LEU 422 far 0 99 0 - 5.9-19.1 HG LEU 118 - QD1 LEU 422 far 0 98 0 - 6.0-18.9 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 7.2-12.1 HG LEU 122 - QD1 LEU 422 far 0 98 0 - 7.7-19.8 HB3 ARG 103 - QD1 LEU 422 far 0 65 0 - 7.8-21.2 HB3 GLU 125 - QD1 LEU 422 far 0 99 0 - 8.0-20.5 HB2 LEU 93 - QD1 LEU 422 far 0 95 0 - 8.0-22.3 HB3 GLU 113 - QD1 LEU 422 far 0 71 0 - 9.4-19.0 HB VAL 104 - QD1 LEU 422 far 0 78 0 - 10.0-19.4 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 5 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 2.9-3.0 3.0=100 HG12 ILE 100 - HG LEU 422 far 2 99 3 - 3.6-18.0 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 4.7-9.1 HB2 LEU 96 - HG LEU 422 far 0 71 0 - 7.2-18.6 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 7.2-11.2 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 0 out of 5 assignments used, quality = 0.00: HB3 LEU 118 + HG LEU 122 poor 17 76 23 - 3.3-5.6 QB ALA 55 + HG LEU 422 far 10 97 10 - 1.8-14.0 QB ALA 102 + HG LEU 422 far 0 100 0 - 6.3-20.9 QB ALA 102 + HG LEU 122 far 0 100 0 - 6.3-10.3 HB3 LEU 118 + HG LEU 422 far 0 76 0 - 8.2-23.9 Violated in 17 structures by 0.68 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 8 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 422 far 2 97 3 - 1.4-13.1 QQG VAL 104 - HG LEU 122 far 0 100 0 - 3.2-6.2 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 3.6-7.7 QQG VAL 104 - HG LEU 422 far 0 100 0 - 6.6-16.9 QD2 LEU 122 - HG LEU 422 far 0 100 0 - 6.8-19.9 QD1 LEU 122 - HG LEU 422 far 0 100 0 - 7.7-19.8 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 8 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 1.9-2.5 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.1-2.7 3.1=100 QD1 ILE 100 - HB3 LEU 422 far 0 89 0 - 3.9-15.2 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 4.3-7.5 QD1 ILE 100 - HB3 LEU 122 far 0 89 0 - 5.0-8.3 QD2 LEU 122 - HB3 LEU 422 far 0 100 0 - 7.9-19.6 QQG VAL 104 - HB3 LEU 422 far 0 98 0 - 8.5-18.2 QD1 LEU 122 - HB3 LEU 422 far 0 99 0 - 9.3-21.0 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 10 assignments used, quality = 0.92: QD2 LEU 122 + HA ARG 123 OK 67 99 68 100 2.3-6.2 3079/3.6=64, 3992/3.0=56, 934=48, 564/5.4=47...(15) QG2 ILE 100 + HA ARG 123 OK 64 71 95 96 1.9-5.3 4039/2.5=79, 3.0/3484=39, 1675/6.4=18, 1340/3.6=18...(8) QD1 ILE 100 + HA ARG 123 OK 30 100 35 87 3.3-6.1 2729/1235=50, 3484=45, ~4039=42, 3.2/1231=12 QD1 ILE 100 - HA ARG 423 far 2 100 3 - 3.5-12.4 QD1 LEU 122 - HA ARG 123 far 0 99 0 - 4.7-6.0 QG2 ILE 100 - HA ARG 423 far 0 71 0 - 5.4-13.4 QQG VAL 104 - HA ARG 123 far 0 100 0 - 5.6-7.7 QD2 LEU 122 - HA ARG 423 far 0 99 0 - 7.2-16.8 QQG VAL 104 - HA ARG 423 far 0 100 0 - 7.7-15.6 QD1 LEU 122 - HA ARG 423 far 0 99 0 - 8.2-17.6 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 4 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 ARG 123 - QD ARG 423 far 5 100 5 - 1.7-14.4 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 4.3-11.5 HG3 ARG 103 - QD ARG 423 far 0 98 0 - 9.6-16.9 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.4 2.5=100 HB ILE 100 - QD ARG 123 poor 19 97 20 - 1.7-7.6 HG2 ARG 123 - QD ARG 423 far 2 100 3 - 2.8-13.0 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 3.5-7.8 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 5.1-11.5 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 5.6-8.1 HB3 ARG 124 - QD ARG 423 far 0 65 0 - 5.7-17.7 HB ILE 100 - QD ARG 423 far 0 97 0 - 8.1-12.3 HB2 LEU 122 - QD ARG 423 far 0 78 0 - 8.4-17.1 HG2 ARG 103 - QD ARG 423 far 0 99 0 - 8.6-17.5 Violated in 0 structures by 0.00 A. Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 1 out of 13 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 1.9-2.9 2.3=100 HB3 PRO 98 - QD ARG 423 far 11 90 13 - 1.6-17.9 QB ARG 123 - QD ARG 423 far 2 100 3 - 2.6-12.5 HB2 GLU 53 - QD ARG 423 far 2 100 3 - 3.3-12.6 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 4.4-10.5 HB3 GLN 101 - QD ARG 423 far 0 78 0 - 4.5-15.4 HB VAL 104 - QD ARG 123 far 0 99 0 - 6.5-11.9 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 6.9-11.5 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 7.1-12.6 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 7.1-13.4 HB3 PRO 98 - QD ARG 123 far 0 90 0 - 8.0-14.0 HG LEU 93 - QD ARG 423 far 0 73 0 - 9.9-20.4 HB2 ARG 103 - QD ARG 423 far 0 76 0 - 10.0-16.9 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 4.52 A increased from 3.62 A): 1 out of 2 assignments used, quality = 0.94: QG2 VAL 119 + QD ARG 123 OK 94 99 95 100 2.8-5.2 3955/2.3=84, 1756=84, 1761/4027=59, 806/4042=42...(6) QG2 VAL 119 - QD ARG 423 far 5 99 5 - 4.0-10.2 Violated in 6 structures by 0.06 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.47 A increased from 4.20 A): 2 out of 8 assignments used, quality = 0.90: QD1 ILE 100 + QD ARG 123 OK 84 97 88 99 2.4-5.2 2729=92, ~4039=46, 3485/4040=37, 3484/4.4=36...(8) QD2 LEU 122 + QD ARG 123 OK 37 100 40 92 2.0-7.8 3992/4041=42, 934/4.4=36, 564/6.4=33, 3079/5.8=32...(9) QD1 LEU 122 - QD ARG 123 far 3 100 3 - 4.3-7.3 QD1 ILE 100 - QD ARG 423 far 0 97 0 - 5.3-8.8 QQG VAL 104 - QD ARG 123 far 0 100 0 - 5.5-7.9 QD2 LEU 122 - QD ARG 423 far 0 100 0 - 6.5-12.8 QQG VAL 104 - QD ARG 423 far 0 100 0 - 7.3-12.1 QD1 LEU 122 - QD ARG 423 far 0 100 0 - 8.1-13.7 Violated in 1 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 4 assignments used, quality = 0.87: HA ASP 120 + QD ARG 123 OK 87 98 93 96 1.9-3.9 4031/2.3=54, 4035/2.5=44, 4032/2.5=43, 1761/4025=36...(7) HA ASP 120 - QD ARG 423 far 7 98 8 - 1.9-12.0 HA GLU 125 - QD ARG 123 far 0 89 0 - 4.9-9.8 HA GLU 125 - QD ARG 423 far 0 89 0 - 10.0-19.4 Violated in 5 structures by 0.08 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: QG GLU 54 - QD ARG 123 poor 15 100 48 32 2.0-4.9 2190/4040=29, 3876/2729=4 HG2 PRO 97 - QD ARG 123 far 8 81 10 - 3.9-7.8 QG GLU 54 - QD ARG 423 far 5 100 5 - 3.2-10.3 HB VAL 119 - QD ARG 123 far 2 99 3 - 3.9-6.7 HG2 PRO 58 - QD ARG 123 far 0 100 0 - 4.8-7.7 HG2 PRO 58 - QD ARG 423 far 0 100 0 - 5.1-10.0 HB VAL 119 - QD ARG 423 far 0 99 0 - 5.1-13.3 HG2 PRO 97 - QD ARG 423 far 0 81 0 - 5.9-11.9 Violated in 9 structures by 0.17 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 1.9-2.9 2.3=100 QD ARG 123 - QB ARG 423 far 2 100 3 - 2.6-12.5 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 4 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 1.9-4.2 4027/2.3=68, 4035/2.5=58, 610/3.4=53, 4032/2.5=52...(7) HA ASP 120 - QB ARG 423 far 2 100 3 - 4.0-14.4 HA GLU 125 - QB ARG 123 far 0 60 0 - 5.3-8.0 HA GLU 125 - QB ARG 423 far 0 60 0 - 8.5-19.6 Violated in 1 structures by 0.00 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.87 A increased from 4.33 A): 1 out of 6 assignments used, quality = 0.92: HA ASP 120 + HG3 ARG 123 OK 92 100 93 100 1.8-5.0 4027/2.5=88, 4035/1.8=85, 4031/2.5=83, 610/5.0=52...(6) HA ASP 120 - HG3 ARG 423 far 2 100 3 - 4.6-14.5 HA GLU 125 - HG3 ARG 123 far 2 76 3 - 4.8-10.3 HA GLU 125 - HG3 ARG 103 far 2 72 3 - 4.7-12.0 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 5.8-12.6 HA ASP 120 - HG3 ARG 403 far 0 98 0 - 9.3-20.0 Violated in 6 structures by 0.13 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.79 A increased from 3.57 A): 1 out of 9 assignments used, quality = 0.97: HA ARG 123 + HG3 ARG 123 OK 97 100 98 100 2.0-3.7 3.7=100 HA ARG 123 - HG3 ARG 103 far 15 98 15 - 2.6-9.7 HA LEU 122 - HG3 ARG 103 far 2 83 3 - 3.8-9.8 HA ARG 123 - HG3 ARG 423 far 0 100 0 - 4.9-15.8 HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.3-7.4 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.1-10.2 HA LEU 122 - HG3 ARG 403 far 0 83 0 - 8.3-25.6 HA LEU 122 - HG3 ARG 423 far 0 87 0 - 8.7-20.1 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 9.0-13.1 Violated in 3 structures by 0.02 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 1 out of 14 assignments used, quality = 0.92: HA ARG 123 + HG2 ARG 123 OK 92 100 93 100 2.0-3.8 3.7=80, 1232/1.8=65, 3.0/1301=59, 1235/2.5=51...(12) HA ARG 123 - HG2 ARG 103 far 2 96 3 - 3.8-10.9 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 4.2-10.7 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.3-7.0 HA ARG 123 - HG2 ARG 423 far 0 100 0 - 6.1-16.4 HB2 SER 111 - HG LEU 86 far 0 71 0 - 6.6-14.6 HA LEU 122 - HG2 ARG 423 far 0 87 0 - 7.2-20.2 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 7.3-10.5 HA PRO 75 - HG LEU 86 far 0 67 0 - 7.9-12.7 HA PRO 75 - HG LEU 386 far 0 67 0 - 8.5-16.5 HB2 SER 111 - HG LEU 386 far 0 71 0 - 8.9-21.9 HA LEU 122 - HG2 ARG 403 far 0 80 0 - 9.5-25.0 HA ARG 108 - HG LEU 86 far 0 81 0 - 9.5-18.9 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 9.9-13.2 Violated in 3 structures by 0.05 A. Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.59 A increased from 4.32 A): 1 out of 6 assignments used, quality = 0.92: HA ASP 120 + HG2 ARG 123 OK 92 100 93 100 1.8-5.1 4031/2.5=78, 4027/2.5=76, 4032/1.8=71, 610/1301=66...(6) HA ASP 120 - HG2 ARG 423 far 5 100 5 - 3.5-14.6 HA GLU 125 - HG2 ARG 103 far 1 54 3 - 4.7-12.2 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 5.5-10.5 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 6.0-14.2 HA ASP 120 - HG2 ARG 403 far 0 96 0 - 8.2-20.4 Violated in 5 structures by 0.09 A. Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 4.10 A increased from 3.28 A): 3 out of 20 assignments used, quality = 0.97: QD1 LEU 122 + HG3 ARG 103 OK 87 97 90 100 1.8-4.6 4007/2.5=68, 4005/3549=42, 3556/2.9=41, ~4008=40...(21) QD2 LEU 122 + HG3 ARG 103 OK 66 96 70 98 1.8-5.4 4008/2.5=63, ~4007=42, 3556/2.9=27, ~3556=24...(15) QG2 ILE 100 + HG3 ARG 123 OK 45 71 68 93 2.0-7.9 4039/2.5=73, ~2729=30, ~4026=21, 3555/1.8=20...(8) QG2 ILE 100 - HG3 ARG 103 poor 18 67 28 - 3.3-6.0 QD1 ILE 100 - HG3 ARG 123 far 17 100 18 - 2.8-7.6 QD2 LEU 122 - HG3 ARG 123 far 12 99 13 - 3.1-8.3 QQG VAL 104 - HG3 ARG 103 far 12 98 13 - 2.1-6.3 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 5.2-8.1 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 5.5-7.7 QD1 ILE 100 - HG3 ARG 423 far 0 100 0 - 5.8-11.3 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 5.9-9.5 QD2 LEU 122 - HG3 ARG 423 far 0 99 0 - 6.5-14.6 QG2 ILE 100 - HG3 ARG 423 far 0 71 0 - 6.8-12.2 QD1 LEU 122 - HG3 ARG 403 far 0 97 0 - 7.2-20.8 QQG VAL 104 - HG3 ARG 423 far 0 100 0 - 7.6-14.6 QD1 ILE 100 - HG3 ARG 403 far 0 97 0 - 7.7-16.4 QD1 LEU 122 - HG3 ARG 423 far 0 99 0 - 7.9-16.6 QD2 LEU 122 - HG3 ARG 403 far 0 96 0 - 8.6-20.0 QG2 ILE 100 - HG3 ARG 403 far 0 67 0 - 8.8-17.5 QQG VAL 104 - HG3 ARG 403 far 0 98 0 - 9.7-19.0 Violated in 1 structures by 0.02 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 17 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 100 100 1.8-1.8 1.8=100 HB2 LEU 122 - HG3 ARG 103 far 4 74 5 - 1.9-8.3 HB3 ARG 124 - HG3 ARG 103 far 2 61 3 - 2.1-13.1 HG2 ARG 123 - HG3 ARG 423 far 0 100 0 - 3.0-15.9 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 3.3-10.3 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 3.5-8.5 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 3.7-6.8 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 4.0-8.7 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 4.5-14.1 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 5.2-10.7 HB3 ARG 124 - HG3 ARG 423 far 0 65 0 - 6.4-20.1 HB2 LEU 122 - HG3 ARG 403 far 0 74 0 - 7.3-24.9 HG2 ARG 103 - HG3 ARG 423 far 0 99 0 - 8.6-20.5 HB ILE 100 - HG3 ARG 423 far 0 97 0 - 9.3-15.8 HG2 ARG 123 - HG3 ARG 403 far 0 98 0 - 9.9-20.3 HB2 LEU 122 - HG3 ARG 423 far 0 78 0 - 10.0-19.9 Violated in 0 structures by 0.00 A. Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 3 out of 21 assignments used, quality = 0.84: 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 31 97 35 92 1.9-5.7 4007/2.5=38, 3994/235=26, 4005/3548=25, 3556/2.9=22...(17) QD2 LEU 122 + HG2 ARG 103 OK 30 97 38 84 1.7-5.8 4008/2.5=35, ~4007=22, 3556/2.9=14, 4036/1.8=13...(13) QD1 ILE 100 - HG2 ARG 123 far 12 97 13 - 2.4-6.3 QD2 LEU 122 - HG2 ARG 123 far 10 100 10 - 2.4-7.8 QQG VAL 104 - HG2 ARG 103 far 7 96 8 - 1.9-6.0 QD2 LEU 86 - HG LEU 386 far 0 67 0 - 4.3-13.8 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.9-7.7 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 5.1-7.4 QD1 ILE 100 - HG2 ARG 423 far 0 97 0 - 5.8-10.6 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.1-9.2 QD2 LEU 122 - HG2 ARG 423 far 0 100 0 - 7.2-14.9 QQG VAL 104 - HG2 ARG 423 far 0 100 0 - 7.4-14.4 QD1 LEU 122 - HG2 ARG 403 far 0 97 0 - 7.6-21.0 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 8.7-11.3 QD1 LEU 122 - HG2 ARG 423 far 0 100 0 - 8.8-16.7 QD1 ILE 100 - HG2 ARG 403 far 0 91 0 - 8.8-15.4 QD2 LEU 122 - HG2 ARG 403 far 0 97 0 - 9.4-20.3 QQG VAL 104 - HG2 ARG 403 far 0 96 0 - 9.7-18.3 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 1 out of 12 assignments used, quality = 0.31: QG2 ILE 100 + QB ARG 123 OK 31 95 43 77 1.9-6.5 ~2729=19, 625/2.5=16, 1675/5.5=16, ~3484=15...(11) QD2 LEU 122 - QB ARG 123 far 15 85 18 - 2.9-6.1 QD1 ILE 100 - QB ARG 123 far 10 99 10 - 2.7-6.8 QD1 ILE 100 - QB ARG 423 far 2 99 3 - 3.6-10.9 QG2 ILE 100 - QB ARG 423 far 0 95 0 - 4.6-11.7 QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.9-6.6 QD2 LEU 122 - QB ARG 423 far 0 85 0 - 5.0-14.4 QQG VAL 104 - QB ARG 123 far 0 92 0 - 5.6-8.4 QD1 LEU 122 - QB ARG 423 far 0 87 0 - 6.2-16.2 QQG VAL 104 - QB ARG 423 far 0 92 0 - 6.4-14.3 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 7.6-9.4 QD2 LEU 118 - QB ARG 423 far 0 63 0 - 9.5-17.7 Violated in 13 structures by 0.76 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.50 A increased from 5.27 A): 1 out of 2 assignments used, quality = 0.76: QE TYR 52 + QD ARG 123 OK 76 99 78 99 2.0-5.6 238/4025=78, 2190/4028=75, 3485/2729=73 QE TYR 52 - QD ARG 423 lone 3 99 23 12 1.9-8.8 3974/1756=11 Violated in 11 structures by 0.41 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 3.0-4.6 3.0/1235=78, 612=75, 4044/2.5=72, 4043/2.5=66...(16) H ARG 123 - QD ARG 423 far 2 76 3 - 4.6-14.4 H LEU 118 - QD ARG 423 far 0 99 0 - 8.0-16.1 H LEU 118 - QD ARG 123 far 0 99 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.80: H ASP 120 + QD ARG 123 OK 80 100 80 100 4.5-6.0 3.0/4027=94, 806/4025=76, ~4031=62, ~4035=55...(7) H ALA 55 - QD ARG 423 poor 19 97 20 - 2.8-11.2 H ALA 55 - QD ARG 123 far 15 97 15 - 4.2-9.6 H ASP 120 - QD ARG 423 far 3 100 3 - 4.1-13.4 Violated in 11 structures by 0.24 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.78 A increased from 4.02 A): 1 out of 7 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 3.0-5.0 1301/1.8=92, 5.0=88, 3.0/1232=84, 4041/2.5=71...(17) H ARG 123 - HG3 ARG 103 poor 20 88 23 - 3.3-10.4 H ARG 123 - HG3 ARG 423 far 0 92 0 - 6.5-17.6 H LEU 118 - HG3 ARG 103 far 0 89 0 - 6.7-12.5 H LEU 118 - HG3 ARG 123 far 0 93 0 - 8.0-11.8 H LEU 118 - HG3 ARG 403 far 0 89 0 - 8.4-23.6 H ARG 123 - HG3 ARG 403 far 0 88 0 - 8.6-22.7 Violated in 3 structures by 0.03 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 4.45 A increased from 3.95 A): 1 out of 8 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 1.9-4.3 1301=92, 3.0/4034=80, 4043/1.8=70, 4041/2.5=62...(16) H ARG 123 - HG2 ARG 103 far 6 86 8 - 4.7-12.0 H ARG 123 - HG2 ARG 423 far 0 92 0 - 5.1-17.2 H LEU 118 - HG2 ARG 103 far 0 87 0 - 6.8-13.6 H LEU 118 - HG2 ARG 123 far 0 93 0 - 7.6-11.0 H LEU 118 - HG2 ARG 403 far 0 87 0 - 9.0-23.8 H GLU 114 - HG LEU 86 far 0 85 0 - 9.5-16.8 H ARG 123 - HG2 ARG 403 far 0 86 0 - 10.0-22.8 Violated in 4 structures by 0.04 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.3-2.9 3.0=100 H ARG 123 - HA ARG 423 far 0 100 0 - 5.6-18.7 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 2 assignments used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.1-3.6 3.6=100 H ARG 124 - HA ARG 423 far 0 97 0 - 7.1-18.8 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 2.0-3.0 3.4=100 H ARG 123 - QB ARG 423 far 0 99 0 - 6.4-16.2 H LEU 118 - QB ARG 123 far 0 76 0 - 7.5-9.7 H LEU 118 - QB ARG 423 far 0 76 0 - 9.3-18.8 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 4 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.1-3.0 3.0=100 QD ARG 103 - HB3 ARG 124 far 4 89 5 - 3.2-11.7 QD ARG 124 - HB3 ARG 424 far 0 99 0 - 6.7-25.2 HD3 PRO 97 - HB3 ARG 124 far 0 98 0 - 9.6-14.8 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 = 0.85: HB2 ARG 124 + QD ARG 124 OK 85 99 100 85 1.9-2.8 3.0=77, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 2 71 3 - 2.6-13.5 HB2 ARG 124 - QD ARG 424 far 0 99 0 - 7.2-24.4 HG LEU 96 - QD ARG 124 far 0 89 0 - 9.6-15.6 Violated in 0 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 3.09 A increased from 2.91 A): 1 out of 5 assignments used, quality = 1.00: HB3 ARG 124 + QD ARG 124 OK 100 100 100 100 2.1-3.0 3.0=100 HG2 ARG 123 - QD ARG 124 far 0 78 0 - 3.5-8.9 HG2 ARG 123 - QD ARG 424 far 0 78 0 - 4.3-20.8 HB ILE 100 - QD ARG 124 far 0 92 0 - 6.7-10.9 HB3 ARG 124 - QD ARG 424 far 0 100 0 - 6.7-25.2 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 2 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 124 - QD ARG 424 far 0 100 0 - 6.9-21.6 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 2 78 3 - 2.6-7.9 HG2 ARG 123 - QG ARG 424 far 0 78 0 - 4.5-19.4 HB ILE 100 - QG ARG 124 far 0 92 0 - 5.9-10.0 HB3 ARG 124 - QG ARG 424 far 0 100 0 - 7.9-23.4 HB ILE 100 - QG ARG 424 far 0 92 0 - 9.1-19.8 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 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 124 far 0 71 0 - 3.5-13.1 HB2 ARG 124 - QG ARG 424 far 0 99 0 - 8.1-22.9 HG LEU 96 - QG ARG 124 far 0 89 0 - 8.2-14.7 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 5 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.8-2.9 3.0=100 H VAL 104 - HA ARG 124 far 0 73 0 - 7.0-14.3 H GLY 121 - HA ARG 124 far 0 73 0 - 7.9-9.8 H ARG 124 - HA ARG 424 far 0 96 0 - 8.2-22.5 H GLY 121 - HA ARG 424 far 0 73 0 - 8.5-22.7 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 4 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-3.9 4.0=100 H ARG 124 - HB3 ARG 103 far 0 45 0 - 4.5-10.6 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.7-10.0 H ARG 124 - HB2 ARG 424 far 0 100 0 - 9.1-23.3 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.6-3.7 4.0=100 H ARG 124 - HB3 ARG 424 far 0 100 0 - 8.4-23.2 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.69: QD2 LEU 96 + HB2 GLN 101 OK 69 72 95 100 1.5-5.8 2.1/4062=92, 4064/1.8=79, ~3513=71, ~4065=70...(37) QD2 LEU 96 - HB2 GLN 401 far 11 72 15 - 4.0-13.7 QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 7.0-13.4 Violated in 2 structures by 0.04 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 3 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 1.5-3.8 3331/3.0=80, 3513/1.8=77, 3503/3.0=71, 4092/3.0=64...(36) QD1 LEU 96 - HB2 GLN 401 far 0 83 0 - 5.5-15.6 QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 3 out of 20 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 100 100 1.8-1.8 1.8=100 HG3 GLN 101 + HB3 GLN 101 OK 36 64 65 87 2.2-2.8 3.0=51, ~437=24, 4089/3.0=20, ~4098=12...(10) QB GLU 99 - HB3 GLU 125 far 2 83 3 - 2.3-11.6 HB3 PRO 58 - HB3 GLN 401 far 0 68 0 - 4.0-15.0 QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.5-6.7 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 5.0-6.2 QB GLU 99 - HB3 GLU 425 far 0 83 0 - 5.6-19.3 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 6.0-7.6 HB3 PRO 58 - HB3 GLN 101 far 0 68 0 - 7.5-13.2 QB GLN 105 - HB3 GLN 401 far 0 36 0 - 7.7-25.7 HB2 GLU 125 - HB3 GLN 101 far 0 70 0 - 8.3-16.6 HB2 GLN 101 - HB3 GLN 401 far 0 68 0 - 8.7-22.1 QB GLN 105 - HB3 GLU 125 far 0 60 0 - 9.0-16.5 HB2 GLN 101 - HB3 GLU 125 far 0 98 0 - 9.1-15.5 HG3 GLN 101 - HB3 GLN 401 far 0 64 0 - 9.2-24.2 QB GLU 99 - HB3 GLN 401 far 0 53 0 - 9.3-21.5 HB2 GLU 125 - HB3 GLU 425 far 0 99 0 - 9.5-26.2 QG PRO 126 - HB3 GLN 101 far 0 72 0 - 9.9-18.4 HG3 GLN 101 - HB3 GLU 125 far 0 95 0 - 10.0-16.8 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 = 0.49: QD2 LEU 96 + HB3 GLN 101 OK 49 61 80 100 2.9-5.9 2.1/4065=92, 4060/1.8=84, ~3506=74, ~4062=74...(32) QD2 LEU 96 - HB3 GLN 401 far 6 61 10 - 4.7-15.1 QD2 LEU 96 - HB3 GLU 125 far 0 92 0 - 6.4-12.0 QD2 LEU 96 - HB3 GLU 425 far 0 92 0 - 9.6-18.0 Violated in 9 structures by 0.12 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.62: QD1 LEU 96 + HB3 GLN 101 OK 62 65 95 100 1.8-5.0 4062/1.8=80, 3331/3.0=79, 3503/3.0=77, 4092/3.0=70...(31) QD1 LEU 96 - HB3 GLN 401 far 0 65 0 - 5.9-17.0 QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 8.7-12.7 Violated in 2 structures by 0.02 A. Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.4-3.0 3.0=100 HA PRO 58 - HB3 GLN 401 far 0 61 0 - 6.3-14.4 HA PRO 58 - HB3 GLN 101 far 0 61 0 - 6.6-13.0 HA GLU 125 - HB3 GLN 101 far 0 71 0 - 9.0-16.9 Violated in 0 structures by 0.00 A. Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 9 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HB2 ARG 74 - HG3 GLU 376 far 3 69 5 - 3.1-11.2 HB2 ARG 74 - HG3 GLU 76 far 0 69 0 - 4.6-7.3 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 4.8-11.9 HG LEU 122 - QG GLU 125 far 0 100 0 - 4.9-9.7 HG LEU 122 - QG GLU 425 far 0 100 0 - 7.4-22.5 HB3 GLN 101 - QG GLU 125 far 0 95 0 - 7.5-15.1 HB3 GLU 125 - QG GLU 425 far 0 100 0 - 8.2-24.0 HB VAL 104 - QG GLU 125 far 0 63 0 - 8.5-14.4 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 14 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 100 100 2.1-2.5 2.5=100 QB GLU 99 - QG GLU 125 far 4 83 5 - 2.0-10.7 QG PRO 126 - QG GLU 125 far 0 100 0 - 2.9-5.3 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 3.5-6.4 QB GLU 99 - QG GLU 425 far 0 83 0 - 6.1-19.0 QB PRO 75 - HG3 GLU 376 far 0 56 0 - 7.2-9.4 HB2 GLN 101 - QG GLU 125 far 0 98 0 - 7.3-14.9 HB2 GLU 125 - QG GLU 425 far 0 99 0 - 7.7-24.5 HB2 GLU 41 - HG3 GLU 76 far 0 72 0 - 7.7-21.7 QG PRO 38 - HG3 GLU 76 far 0 62 0 - 7.9-20.9 QB GLN 105 - QG GLU 125 far 0 60 0 - 8.5-14.8 QB GLN 105 - QG GLU 425 far 0 60 0 - 8.8-26.1 HB3 PRO 38 - HG3 GLU 76 far 0 72 0 - 9.2-23.5 HG3 GLN 101 - QG GLU 125 far 0 95 0 - 9.3-15.8 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 12 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 QB GLN 107 - HB3 GLN 401 far 2 70 3 - 2.7-22.4 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 4.5-6.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 6.4-13.7 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 QG GLU 125 - HB3 GLN 101 far 0 72 0 - 7.5-15.1 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 7.6-10.3 HG2 PRO 97 - HB3 GLU 425 far 0 78 0 - 7.6-20.3 HG2 PRO 97 - HB3 GLN 401 far 0 50 0 - 7.9-21.3 QG GLU 125 - HB3 GLU 425 far 0 100 0 - 8.2-24.0 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 8.9-14.3 HB2 PRO 126 - HB3 GLN 101 far 0 71 0 - 9.4-20.7 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 11 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 3.7-5.1 QB GLN 107 - HB2 GLN 401 far 0 82 0 - 3.9-21.1 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.7 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 6.3-15.1 QG GLU 125 - HB2 GLN 101 far 0 84 0 - 7.3-14.9 HG2 PRO 97 - HB2 GLN 401 far 0 59 0 - 7.5-19.8 QG GLU 125 - HB2 GLU 425 far 0 100 0 - 7.7-24.5 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 8.1-10.4 HG2 PRO 97 - HB2 GLU 425 far 0 78 0 - 8.9-21.5 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 9.2-15.2 Violated in 0 structures by 0.00 A. Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 1 out of 2 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.2-3.2 3.9=100 H GLU 125 - HB3 GLN 101 far 0 72 0 - 9.9-15.4 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.7-4.0 3.9=100 H GLU 125 - HB2 GLN 101 far 0 77 0 - 9.9-15.0 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 8 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.4-3.4 4.0=91, 4074/1.8=82, 4.5/1214=44, ~656=26...(20) H GLY 127 - HB3 GLU 125 far 0 89 0 - 4.4-8.1 H GLN 59 - HB3 GLN 401 far 0 58 0 - 6.5-12.9 H GLN 101 - HB3 GLU 125 far 0 73 0 - 6.8-13.9 H GLY 127 - HB3 GLN 101 far 0 58 0 - 7.5-20.8 H GLN 101 - HB3 GLN 401 far 0 46 0 - 8.8-22.1 H GLN 59 - HB3 GLN 101 far 0 58 0 - 8.9-14.6 H GLU 53 - HB3 GLN 101 far 0 44 0 - 9.2-13.0 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 8 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 100 2.1-2.6 1134=73, 4073/1.8=65, 467/4.4=27, 5.2/3476=26...(19) H GLY 127 - HB2 GLU 125 far 11 89 13 - 2.7-7.9 H GLN 59 - HB2 GLN 401 far 0 69 0 - 5.3-11.2 H GLN 101 - HB2 GLU 125 far 0 73 0 - 6.2-13.9 H GLN 59 - HB2 GLN 101 far 0 69 0 - 7.2-13.3 H GLU 53 - HB2 GLN 101 far 0 53 0 - 8.3-12.1 H GLN 101 - HB2 GLN 401 far 0 55 0 - 8.4-20.5 H GLY 127 - HB2 GLN 101 far 0 69 0 - 8.9-20.3 Violated in 0 structures by 0.00 A. Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 100 100 2.3-2.3 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 100 100 2.3-2.3 2.3=100 HA3 GLY 57 - HB2 PRO 409 far 0 74 0 - 8.2-19.2 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 VAL 104 - HB2 PRO 109 far 0 84 0 - 4.5-8.1 HA GLU 113 - HB2 PRO 409 far 0 86 0 - 5.4-19.3 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.5-7.0 HA2 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.6-6.0 HA3 GLY 94 - HB2 PRO 409 far 0 64 0 - 6.3-21.9 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.4-8.5 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 7.5-8.4 HA VAL 104 - HB2 PRO 409 far 0 84 0 - 8.2-25.8 HD3 PRO 98 - HB2 PRO 409 far 0 76 0 - 8.4-23.3 QA GLY 128 - HB3 PRO 426 far 0 73 0 - 8.5-32.6 HD3 PRO 98 - HB3 PRO 126 far 0 81 0 - 8.6-21.1 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 9.0-19.5 HA3 GLY 94 - HB2 PRO 109 far 0 64 0 - 9.1-13.8 HD2 PRO 97 - HB3 PRO 126 far 0 100 0 - 9.1-20.4 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 9.1-21.5 HD3 PRO 58 - HB2 PRO 409 far 0 98 0 - 9.5-16.7 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 10.0-23.5 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 3.0-3.0 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 5.3-9.7 HA LEU 93 - HB2 PRO 409 far 0 71 0 - 5.8-22.5 HA2 GLY 94 - HB2 PRO 409 far 0 59 0 - 7.6-21.5 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 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 HA3 GLY 57 - HD3 PRO 398 far 0 85 0 - 4.8-15.4 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.2-6.4 HA VAL 77 - HD2 PRO 40 far 0 68 0 - 7.5-15.6 HA3 GLY 57 - HD3 PRO 98 far 0 85 0 - 8.5-16.3 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 9.2-20.1 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 9.0-13.5 Violated in 1 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 5 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 1.9-2.5 4082/1.8=69, 3.8=51, 1453/2.2=10, 3.4/1553=4 HA ASP 120 - HD3 PRO 398 far 0 52 0 - 3.8-16.6 HA PRO 58 - HD3 PRO 398 far 0 78 0 - 6.6-16.0 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 9.2-13.2 HA PRO 58 - HD3 PRO 98 far 0 78 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: H GLN 105 + HB2 PRO 409 far 0 96 0 - 5.4-27.1 H GLN 105 + HB2 PRO 109 far 0 96 0 - 6.5-9.3 H GLU 60 + HB2 PRO 409 far 0 95 0 - 8.8-14.4 H GLN 105 + HB3 PRO 126 far 0 99 0 - 9.0-20.5 Violated in 20 structures by 3.41 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 12 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HG3 GLN 101 far 5 71 8 - 2.7-6.5 HB2 PRO 58 - HG3 GLN 401 far 0 87 0 - 4.2-14.7 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 4.5-7.9 HG2 GLU 114 - HG3 GLN 401 far 0 92 0 - 5.6-24.4 HB2 PRO 58 - HG3 GLN 101 far 0 87 0 - 5.9-13.1 HG3 GLU 60 - HG3 GLN 401 far 0 81 0 - 6.8-15.3 QG GLN 105 - HG3 GLN 401 far 0 71 0 - 7.6-26.3 HG2 GLN 101 - HG3 GLN 401 far 0 100 0 - 8.5-23.1 HG3 GLU 60 - HG3 GLN 101 far 0 81 0 - 9.3-18.0 HB2 PRO 98 - HG3 GLN 401 far 0 73 0 - 9.3-27.7 HG2 GLU 114 - HG3 GLN 101 far 0 92 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.1-3.6 3.8=98, 656/1.8=78, 3501/4093=46, 2.9/4105=43...(26) HA GLN 101 - HG3 GLN 401 far 0 100 0 - 7.6-22.8 Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 1 out of 7 assignments used, quality = 0.74: HB2 LEU 96 + HG3 GLN 101 OK 74 87 85 100 1.8-5.4 4096/1.8=89, 3.1/4092=61, 1198/3.5=58, ~3503=46...(29) HG12 ILE 100 - HG3 GLN 101 far 9 92 10 - 2.7-6.5 HG12 ILE 100 - HG3 GLN 401 far 0 92 0 - 6.9-20.5 HB2 LEU 96 - HG3 GLN 401 far 0 87 0 - 7.6-21.2 QB ALA 63 - HG3 GLN 401 far 0 95 0 - 8.4-15.4 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 8.5-11.6 HB3 LEU 122 - HG3 GLN 401 far 0 99 0 - 8.6-24.6 Violated in 4 structures by 0.25 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 5.32 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.68: QB ALA 102 + HG3 GLN 101 OK 68 76 90 100 2.8-6.0 2.9/4104=80, 6.1=68, 5.0/4089=65, 3.7/4102=59...(15) HB3 LEU 118 - HG3 GLN 401 far 2 100 3 - 5.1-23.0 HB3 LEU 118 - HG3 GLN 101 far 0 100 0 - 7.5-11.7 Violated in 2 structures by 0.06 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.91: QD1 LEU 96 + HG3 GLN 101 OK 91 93 98 100 2.0-4.1 3503/1.8=88, 3.1/4090=62, 3331/4089=61, 4065/3.0=58...(32) QD1 LEU 96 - HG3 GLN 401 far 0 93 0 - 5.3-17.4 Violated in 0 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 1 out of 15 assignments used, quality = 0.74: QQG VAL 104 + HG3 GLN 101 OK 74 83 90 99 1.8-4.5 3596/1.8=64, 3501/4089=59, 3591/4092=39, 3512/3.0=37...(13) HB3 LEU 96 - HG3 GLN 101 poor 14 63 23 - 3.0-6.5 QD1 ILE 100 - HG3 GLN 101 far 12 96 13 - 3.3-7.0 QG2 ILE 100 - HG3 GLN 101 far 2 99 3 - 4.3-7.6 QD1 ILE 100 - HG3 GLN 401 far 2 96 3 - 4.0-15.4 QD2 LEU 118 - HG3 GLN 401 far 2 76 3 - 3.5-18.9 QQG VAL 104 - HG3 GLN 401 far 0 83 0 - 4.6-16.9 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 5.0-10.5 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 5.3-8.4 QD2 LEU 122 - HG3 GLN 401 far 0 73 0 - 5.6-20.1 QG2 ILE 100 - HG3 GLN 401 far 0 99 0 - 5.7-17.4 QD1 LEU 122 - HG3 GLN 401 far 0 76 0 - 6.0-20.2 QD2 LEU 118 - HG3 GLN 101 far 0 76 0 - 7.1-10.8 HB3 LEU 96 - HG3 GLN 401 far 0 63 0 - 7.4-20.3 QG1 VAL 88 - HG3 GLN 101 far 0 92 0 - 8.9-13.4 Violated in 3 structures by 0.06 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.96 A increased from 4.41 A): 2 out of 7 assignments used, quality = 0.93: HA PRO 98 + HG3 GLN 101 OK 82 100 83 99 1.9-5.2 3438/4105=58, 3436/3.5=53, 478/3.5=53, 3437/5.5=43...(13) HA ALA 102 + HG3 GLN 101 OK 64 71 90 100 3.0-5.5 2.9/4104=72, 2.1/4091=68, 5.4/4089=53, 3.6/4102=53...(15) HA GLU 99 - HG3 GLN 101 far 2 99 3 - 5.1-8.5 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 6.7-8.6 HA PRO 98 - HG3 GLN 401 far 0 100 0 - 8.4-26.0 HA PHE 50 - HG3 GLN 101 far 0 90 0 - 8.9-12.6 HA ARG 103 - HG3 GLN 401 far 0 71 0 - 9.0-27.9 Violated in 0 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 0 out of 14 assignments used, quality = 0.00: HA PRO 98 + HG2 GLN 101 far 10 100 10 - 2.7-5.8 HA ALA 102 + QG GLN 105 poor 9 43 20 - 1.7-4.8 HA ARG 103 + QG GLN 105 far 0 43 0 - 4.3-6.9 HA ALA 102 + HG2 GLN 101 far 0 71 0 - 4.8-6.4 HA PRO 98 + QG GLN 105 far 0 70 0 - 4.8-8.4 HA GLU 99 + HG2 GLN 101 far 0 99 0 - 6.2-9.0 HA GLU 99 + QG GLN 105 far 0 69 0 - 7.4-10.8 HA PRO 98 + HG2 GLN 401 far 0 100 0 - 7.5-24.5 HA PRO 98 + QG GLN 405 far 0 70 0 - 7.8-27.2 HA ARG 103 + HG2 GLN 101 far 0 71 0 - 8.0-8.7 HA PHE 50 + HG2 GLN 101 far 0 90 0 - 8.7-11.6 HD2 PRO 112 + QG GLN 405 far 0 45 0 - 9.4-23.2 HA ARG 103 + HG2 GLN 401 far 0 71 0 - 9.9-26.4 HA PHE 50 + QG GLN 105 far 0 58 0 - 10.0-15.2 Violated in 11 structures by 0.19 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 15 assignments used, quality = 0.65: HB2 LEU 96 + HG2 GLN 101 OK 65 71 93 100 1.4-4.0 4090/1.8=57, 3.1/3503=53, 1198/1194=44, 3337=39...(25) HG12 ILE 100 - HG2 GLN 101 far 10 99 10 - 3.0-6.0 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 6.1-10.4 HB2 LEU 96 - HG2 GLN 401 far 0 71 0 - 6.5-19.6 HG12 ILE 100 - HG2 GLN 401 far 0 99 0 - 6.6-19.0 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 6.6-10.9 QB ALA 63 - HG2 GLN 401 far 0 83 0 - 7.4-14.2 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 7.6-13.5 HB3 LEU 122 - QG GLN 405 far 0 71 0 - 8.6-26.8 QB ALA 63 - QG GLN 405 far 0 52 0 - 8.7-15.6 HB2 LEU 96 - QG GLN 405 far 0 43 0 - 8.9-23.0 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.2-12.1 HG12 ILE 100 - QG GLN 405 far 0 68 0 - 9.4-22.6 QB ALA 63 - HG2 GLN 101 far 0 83 0 - 9.6-14.5 HB3 LEU 122 - HG2 GLN 401 far 0 100 0 - 9.9-23.2 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 7 assignments used, quality = 0.00: QB ALA 102 + QG GLN 105 far 8 46 18 - 3.4-5.8 HB3 LEU 118 + HG2 GLN 401 far 2 100 3 - 4.0-21.6 QB ALA 102 + HG2 GLN 101 far 2 76 3 - 3.8-6.2 HB3 LEU 118 + QG GLN 405 far 0 70 0 - 4.4-25.2 HB3 LEU 118 + HG2 GLN 101 far 0 100 0 - 7.5-11.6 HB3 LEU 118 + QG GLN 105 far 0 70 0 - 7.5-10.5 QB ALA 102 + QG GLN 405 far 0 46 0 - 9.3-24.2 Violated in 13 structures by 0.55 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 20 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 86 100 95 91 2.2-2.6 437=64, 3.0/656=25, 4.5/1194=16, 1134/4109=16...(14) HG3 GLN 101 - QG GLN 105 far 4 70 5 - 2.7-6.5 HB3 PRO 58 - HG2 GLN 401 far 2 85 3 - 1.8-13.9 HB2 GLN 101 - QG GLN 105 far 0 71 0 - 4.1-8.2 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 5.0-7.8 HB3 PRO 97 - HG2 GLN 401 far 0 81 0 - 5.7-21.8 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 5.7-11.3 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.2-8.8 HB2 GLN 101 - HG2 GLN 401 far 0 100 0 - 7.3-20.9 HB3 PRO 58 - QG GLN 405 far 0 53 0 - 7.3-16.7 HG3 GLN 101 - QG GLN 405 far 0 70 0 - 7.6-26.3 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.1-11.1 HB2 GLN 101 - QG GLN 405 far 0 71 0 - 8.2-24.3 HG3 GLN 101 - HG2 GLN 401 far 0 100 0 - 8.5-23.1 HB3 PRO 58 - QG GLN 105 far 0 53 0 - 9.3-15.2 QB GLU 99 - HG2 GLN 401 far 0 97 0 - 9.5-21.6 HB2 GLU 41 - QG GLN 105 far 0 70 0 - 9.5-19.4 HB3 PRO 97 - QG GLN 105 far 0 50 0 - 9.6-12.6 QG PRO 126 - QG GLN 105 far 0 63 0 - 9.6-19.1 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 15 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-2.8 3.0=100 HB VAL 104 - HG3 GLN 101 far 7 100 8 - 2.8-7.7 HB2 PRO 109 - HG3 GLN 401 far 0 63 0 - 3.9-24.1 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 4.2-7.7 HB VAL 104 - HG3 GLN 401 far 0 100 0 - 4.3-23.4 HG LEU 118 - HG3 GLN 401 far 0 63 0 - 5.3-21.4 HG LEU 122 - HG3 GLN 401 far 0 63 0 - 5.6-22.3 QB ARG 123 - HG3 GLN 401 far 0 97 0 - 6.0-19.3 HG LEU 118 - HG3 GLN 101 far 0 63 0 - 6.1-11.1 HB2 PRO 109 - HG3 GLN 101 far 0 63 0 - 7.1-12.2 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 7.2-13.4 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 7.7-11.3 HB3 PRO 98 - HG3 GLN 401 far 0 68 0 - 8.1-28.2 HB3 GLN 101 - HG3 GLN 401 far 0 96 0 - 9.2-24.2 HB3 GLU 125 - HG3 GLN 101 far 0 65 0 - 10.0-16.8 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 2.2-4.1 3.5=100 HE22 GLN 105 + HG3 GLN 101 OK 76 97 88 90 1.9-5.4 1229=80, 7.2/4093=21, 497/6.9=18, 1228/1.8=18 HE22 GLN 101 - HG3 GLN 401 far 0 99 0 - 5.9-24.1 HE22 GLN 105 - HG3 GLN 401 far 0 97 0 - 8.8-26.9 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): 1 out of 8 assignments used, quality = 0.61: H LEU 96 + HG3 GLN 101 OK 61 97 63 100 3.4-6.3 1183/1.8=85, 3.8/4090=77, 462/4089=70, 4.9/4092=63...(13) QD PHE 92 - HG3 GLN 101 poor 20 99 20 - 4.2-7.7 HE22 GLN 59 - HG3 GLN 401 far 14 97 15 - 3.6-11.9 H LEU 96 - HG3 GLN 401 far 2 97 3 - 5.5-20.5 HE22 GLN 107 - HG3 GLN 401 far 2 71 3 - 3.1-27.1 QD PHE 92 - HG3 GLN 401 far 0 99 0 - 7.4-16.4 HE22 GLN 59 - HG3 GLN 101 far 0 97 0 - 7.5-17.0 HE22 GLN 107 - HG3 GLN 101 far 0 71 0 - 7.5-10.4 Violated in 12 structures by 0.22 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.85: H ARG 103 + HG3 GLN 101 OK 85 100 85 100 4.3-6.1 230/4104=81, 244/3.8=79, 3.7/4091=65, 5.4/4093=61...(10) H ILE 100 - HG3 GLN 101 far 15 100 15 - 3.1-6.7 H ILE 100 - HG3 GLN 401 far 0 100 0 - 8.8-23.0 H ARG 103 - HG3 GLN 401 far 0 100 0 - 9.3-25.8 Violated in 2 structures by 0.06 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 11 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.5-3.6 3.5=100 HE21 GLN 59 - HG3 GLN 401 far 10 99 10 - 2.5-11.9 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.0-7.7 H LEU 122 - HG3 GLN 401 far 0 83 0 - 5.6-21.7 H ALA 95 - HG3 GLN 401 far 0 97 0 - 7.2-20.8 H GLY 57 - HG3 GLN 401 far 0 98 0 - 7.3-15.1 HE21 GLN 101 - HG3 GLN 401 far 0 100 0 - 7.5-22.7 HE21 GLN 59 - HG3 GLN 101 far 0 99 0 - 7.5-17.9 H GLY 57 - HG3 GLN 101 far 0 98 0 - 8.7-15.5 H LEU 122 - HG3 GLN 101 far 0 83 0 - 8.9-12.9 HE21 GLN 64 - HG3 GLN 401 far 0 65 0 - 9.2-17.7 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 1 out of 3 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 1.7-4.6 1214/3.0=85, 3.6/4089=72, 3533/3.0=62, 5.5=60...(14) H GLY 106 - HG3 GLN 101 far 0 96 0 - 6.0-8.4 H GLY 106 - HG3 GLN 401 far 0 96 0 - 6.3-28.7 Violated in 0 structures by 0.00 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.58 A increased from 4.07 A): 1 out of 7 assignments used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-4.6 1134/3.0=90, 1135/3.0=85, 4.9=83, 4109/1.8=80...(23) H GLN 59 - HG3 GLN 401 far 2 96 3 - 4.6-12.9 H ALA 116 - HG3 GLN 101 far 0 100 0 - 5.0-11.3 H ALA 116 - HG3 GLN 401 far 0 100 0 - 5.1-18.3 H GLN 59 - HG3 GLN 101 far 0 96 0 - 7.9-13.6 H GLN 101 - HG3 GLN 401 far 0 100 0 - 8.7-22.8 H GLY 127 - HG3 GLN 101 far 0 96 0 - 9.2-20.1 Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 8 assignments used, quality = 0.98: HE22 GLN 101 + HG2 GLN 101 OK 92 99 93 100 3.4-3.8 3.5=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.1-3.5 2.3=100 HE22 GLN 105 + HG2 GLN 101 OK 21 97 30 72 1.9-5.6 1229/1.8=48, 1228=19, 7.2/3596=13, 1231/3269=13 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 4.5-8.3 HE22 GLN 101 - HG2 GLN 401 far 0 99 0 - 5.0-22.5 HE22 GLN 101 - QG GLN 405 far 0 68 0 - 5.9-25.6 HE22 GLN 105 - QG GLN 405 far 0 65 0 - 8.6-27.7 HE22 GLN 105 - HG2 GLN 401 far 0 97 0 - 9.0-25.2 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 20 assignments used, quality = 0.97: HE21 GLN 101 + HG2 GLN 101 OK 97 100 98 100 2.1-3.5 3.5=100 HE21 GLN 59 - HG2 GLN 401 far 15 99 15 - 1.8-10.2 H ALA 95 - HG2 GLN 101 far 2 97 3 - 3.8-6.2 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 4.0-8.2 H GLY 57 - HG2 GLN 401 far 0 98 0 - 5.6-13.4 H LEU 122 - QG GLN 405 far 0 52 0 - 5.6-24.4 HE21 GLN 59 - QG GLN 405 far 0 68 0 - 5.9-14.6 HE21 GLN 101 - HG2 GLN 401 far 0 100 0 - 6.1-21.1 H ALA 95 - HG2 GLN 401 far 0 97 0 - 6.3-19.0 HE21 GLN 59 - HG2 GLN 101 far 0 99 0 - 6.5-16.3 H ALA 95 - QG GLN 105 far 0 65 0 - 6.8-10.9 H GLY 57 - HG2 GLN 101 far 0 98 0 - 7.1-13.7 H LEU 122 - HG2 GLN 401 far 0 83 0 - 7.1-20.1 HE21 GLN 101 - QG GLN 405 far 0 70 0 - 7.4-24.5 HE21 GLN 64 - HG2 GLN 401 far 0 65 0 - 8.1-16.3 H ALA 95 - QG GLN 405 far 0 65 0 - 8.8-22.5 H LEU 122 - QG GLN 105 far 0 52 0 - 9.2-13.7 H PHE 47 - QG GLN 105 far 0 43 0 - 9.2-18.0 H LEU 122 - HG2 GLN 101 far 0 83 0 - 9.3-12.9 HE21 GLN 64 - QG GLN 405 far 0 39 0 - 9.4-20.0 Violated in 0 structures by 0.00 A. Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.64 A increased from 4.37 A): 2 out of 6 assignments used, quality = 0.90: H ALA 102 + HG2 GLN 101 OK 72 100 73 100 2.9-5.0 1214/3.0=85, 4104/1.8=78, 3.6/656=74, 4.4/437=68...(14) H GLY 106 + QG GLN 105 OK 63 63 100 100 2.3-4.7 4.7=96, 2.5/3606=57, 3.6/460=56, 4.6/1215=49...(8) H ALA 102 - QG GLN 105 far 11 70 15 - 3.4-6.9 H GLY 106 - HG2 GLN 101 far 0 96 0 - 7.4-9.0 H GLY 106 - HG2 GLN 401 far 0 96 0 - 7.6-27.1 H GLY 106 - QG GLN 405 far 0 63 0 - 8.2-30.0 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 4.53 A increased from 3.81 A): 1 out of 12 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-4.5 1134/3.0=89, 1135/3.0=84, 2.9/656=81, 4.9=80...(21) H GLN 59 - HG2 GLN 401 far 5 96 5 - 4.2-11.1 H ALA 116 - HG2 GLN 101 far 0 100 0 - 5.0-11.4 H GLN 101 - QG GLN 105 far 0 70 0 - 5.1-8.7 H ALA 116 - HG2 GLN 401 far 0 100 0 - 5.1-16.6 H ALA 116 - QG GLN 405 far 0 70 0 - 5.8-20.9 H GLN 59 - HG2 GLN 101 far 0 96 0 - 6.7-12.0 H ALA 116 - QG GLN 105 far 0 70 0 - 7.5-11.6 H GLN 59 - QG GLN 405 far 0 63 0 - 8.2-15.8 H GLY 127 - QG GLN 105 far 0 63 0 - 8.5-21.7 H GLN 101 - HG2 GLN 401 far 0 100 0 - 8.8-21.3 H LEU 89 - QG GLN 105 far 0 69 0 - 9.9-15.4 Violated in 5 structures by 0.03 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 7 93 8 - 1.6-7.1 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.80 A increased from 3.20 A): 4 out of 12 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 52 OK 90 100 90 100 1.7-3.0 1.8/241=58, 3423/2.2=45, 3426=41, ~228=40...(18) HA GLU 54 + QD TYR 52 OK 60 97 63 99 2.8-4.5 2183/2.2=67, 2184=54, 101/2191=30, ~2190=26...(16) HD3 PRO 58 + QD TYR 52 OK 53 100 55 97 2.4-5.2 3.0/245=39, ~48=36, ~232=34, 3.6/42=29...(18) HD3 PRO 58 + QD TYR 352 OK 26 100 35 74 1.6-6.0 2160/2.2=17, ~48=13, 2161=13, ~2179=11...(14) HA GLU 54 - QD TYR 352 far 7 97 8 - 3.1-10.2 HD2 PRO 97 - QD TYR 352 far 0 100 0 - 4.2-10.0 HA GLU 113 - QD TYR 352 far 0 78 0 - 5.6-11.4 HD3 PRO 98 - QD TYR 352 far 0 92 0 - 5.7-15.1 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 6.7-8.3 HA GLU 113 - QD TYR 52 far 0 78 0 - 8.5-11.5 HA VAL 104 - QD TYR 352 far 0 76 0 - 8.9-15.3 HA ARG 48 - QD TYR 52 far 0 93 0 - 9.6-12.3 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 3.65 A increased from 2.92 A): 2 out of 7 assignments used, quality = 1.00: HA TYR 52 + QD TYR 52 OK 100 100 100 100 2.8-3.6 3.7=93, 2.9/62=47, 2073/150=40, ~791=32...(13) HD2 PRO 58 + QD TYR 52 OK 51 98 55 95 1.9-6.2 48/2.2=51, 3.0/245=36, ~232=30, 3.6/42=26...(13) HD2 PRO 58 - QD TYR 352 poor 17 98 28 63 2.0-6.7 48/2.2=18, ~2160=12, 1.8/2161=11, ~2179=10...(11) HA TYR 52 - QD TYR 352 far 5 100 5 - 3.6-10.6 HA GLU 114 - QD TYR 352 far 0 95 0 - 6.9-14.2 HA ALA 63 - QD TYR 352 far 0 100 0 - 9.3-12.4 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 4.84 A increased from 3.87 A): 2 out of 2 assignments used, quality = 0.89: HA PRO 58 + QD TYR 52 OK 86 96 90 100 1.5-4.8 46/2.2=97, ~232=67, 2.3/245=59, 1605/1665=59...(12) HA PRO 58 + QD TYR 352 OK 22 96 35 65 2.3-7.2 ~2173=21, 8.3/44=20, 3.6/2161=19, ~2168=16...(8) Violated in 4 structures by 0.10 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: HA THR 56 - QD TYR 352 poor 19 95 28 74 1.4-12.0 47/2.2=65, 3.2/248=9, 3.0/63=7, ~1769=5 HB THR 56 - QD TYR 352 far 13 73 18 - 2.9-12.2 HA THR 56 - QD TYR 52 far 12 95 13 - 3.1-7.8 HB THR 56 - QD TYR 52 far 11 73 15 - 1.4-7.4 HA ALA 55 - QD TYR 352 far 9 95 10 - 2.9-13.1 HA ALA 117 - QD TYR 352 far 5 71 8 - 3.6-10.7 HA ALA 55 - QD TYR 52 far 0 95 0 - 4.0-7.6 HA ALA 117 - QD TYR 52 far 0 71 0 - 7.6-10.9 Violated in 5 structures by 0.19 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 4 assignments used, quality = 0.27: HA PRO 58 + QE TYR 52 OK 27 99 30 91 2.0-5.6 2.3/232=61, 3.6/48=31, 42/2.2=25, ~245=19...(10) HA PRO 58 - QE TYR 352 far 10 99 10 - 3.1-7.7 HA GLU 125 - QE TYR 52 far 0 65 0 - 8.2-15.4 HA GLU 125 - QE TYR 352 far 0 65 0 - 9.9-18.4 Violated in 17 structures by 0.77 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 poor 18 95 23 86 3.2-11.8 44/2.2=69, 2106/235=33, 3.6/400=10, 3.2/1769=8...(8) HA ALA 55 - QE TYR 352 far 14 95 15 - 2.6-12.1 HA ALA 55 - QE TYR 52 far 9 95 10 - 2.4-7.2 HB THR 56 - QE TYR 52 far 6 73 8 - 3.6-7.9 HA THR 56 - QE TYR 52 far 2 95 3 - 4.0-7.8 HA ALA 117 - QE TYR 352 far 0 71 0 - 4.3-9.3 HB THR 56 - QE TYR 352 far 0 73 0 - 4.4-12.2 HA ALA 117 - QE TYR 52 far 0 71 0 - 7.3-10.0 Violated in 8 structures by 0.35 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 2 out of 7 assignments used, quality = 0.70: HD2 PRO 58 + QE TYR 52 OK 62 92 70 96 1.3-5.1 3.0/232=56, 3.6/46=47, 41/2.2=19, 1.8/49=18...(15) HD2 PRO 58 + QE TYR 352 OK 22 92 35 68 1.4-5.9 2145/4189=14, 1.8/2160=13, 2.3/231=13, 3.0/2173=11...(14) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.6-5.5 HA TYR 52 - QE TYR 352 far 0 100 0 - 5.2-10.9 HA GLU 114 - QE TYR 352 far 0 85 0 - 8.8-14.0 HA ALA 102 - QE TYR 52 far 0 68 0 - 9.3-11.5 HA ALA 102 - QE TYR 352 far 0 68 0 - 9.8-16.1 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.45 A increased from 3.07 A): 4 out of 14 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 90 99 93 98 1.5-3.3 2183=78, 3.4/231=42, 2184/2.2=39, 2.5/2193=27...(13) HD2 PRO 97 + QE TYR 52 OK 86 99 88 99 1.6-3.6 1.8/228=51, 3426/2.2=36, 2.3/3429=32, 3423=31...(18) HD3 PRO 58 + QE TYR 52 OK 65 97 68 98 1.6-4.9 3.0/232=55, 1.8/48=52, 3.6/46=46, 1758/238=24...(20) HD3 PRO 58 + QE TYR 352 OK 27 97 35 80 1.1-5.6 1758/4189=23, 1.8/48=18, 2.3/231=12, 2160=12...(17) HD2 PRO 97 - QE TYR 352 far 15 99 15 - 2.4-9.6 HA GLU 54 - QE TYR 352 far 12 99 13 - 3.3-9.3 HD3 PRO 98 - QE TYR 352 far 2 97 3 - 3.6-14.8 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 6.7-8.9 HA GLU 113 - QE TYR 352 far 0 65 0 - 7.7-12.4 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.5-12.3 QA GLY 128 - QE TYR 52 far 0 95 0 - 8.9-20.9 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.1-11.5 HD2 PRO 126 - QE TYR 52 far 0 100 0 - 9.3-16.1 HA VAL 104 - QE TYR 352 far 0 63 0 - 9.8-14.9 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 0 out of 2 assignments used, quality = 0.00: HA TRP 72 + HD1 TRP 72 far 0 85 0 - 4.2-5.0 HA TRP 72 + HD1 TRP 372 far 0 85 0 - 9.7-17.6 Violated in 20 structures by 1.45 A. Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 4.52 A increased from 3.61 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 40 + HD1 TRP 72 OK 95 99 98 99 2.3-4.5 2.2/1567=70, 3.8/221=60, 1631/1651=57, 3.8/222=46...(7) Violated in 0 structures by 0.00 A. Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.92: HA GLU 41 + HD1 TRP 72 OK 92 99 100 93 2.7-4.5 128/647=43, 5.1/1567=41, 5.3/51=39, 6.4/221=32...(6) HA LEU 87 - HD1 TRP 72 lone 4 76 28 20 3.6-8.7 121/5.0=19 HA LEU 87 - HD1 TRP 372 far 0 76 0 - 9.2-16.0 HB2 SER 79 - HD1 TRP 72 far 0 65 0 - 9.5-13.4 Violated in 1 structures by 0.00 A. Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 0 out of 6 assignments used, quality = 0.00: HA LEU 68 + HD1 TRP 372 far 0 73 0 - 5.1-17.9 HA ALA 43 + HD1 TRP 72 far 0 100 0 - 6.1-7.8 HA2 GLY 39 + HD1 TRP 72 far 0 85 0 - 6.3-8.2 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 6.9-8.1 HA LEU 68 + HD1 TRP 72 far 0 73 0 - 7.0-10.7 HA GLU 90 + HD1 TRP 72 far 0 99 0 - 8.1-13.8 Violated in 19 structures by 0.95 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 0 out of 1 assignment used, quality = 0.00: H ARG 44 + HD1 TRP 72 poor 17 87 20 - 3.9-5.4 Violated in 19 structures by 0.80 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 7 100 8 - 1.6-7.1 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 - 5.0-6.4 H ILE 100 + QE TYR 352 far 0 81 0 - 6.7-11.5 H ARG 103 + QE TYR 52 far 0 90 0 - 8.2-9.9 H ARG 103 + QE TYR 352 far 0 90 0 - 9.7-14.5 Violated in 20 structures by 1.52 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 ALA 117 + QE TYR 352 far 0 93 0 - 6.0-10.3 H GLY 94 + QE TYR 52 far 0 60 0 - 6.1-11.0 H GLY 94 + QE TYR 352 far 0 60 0 - 6.3-13.8 H ALA 117 + QE TYR 52 far 0 93 0 - 8.0-10.3 H HIS 51 + QE TYR 52 far 0 81 0 - 8.1-9.0 H HIS 51 + QE TYR 352 far 0 81 0 - 8.6-13.8 H ALA 63 + QE TYR 52 far 0 87 0 - 9.0-11.1 H ALA 63 + QE TYR 352 far 0 87 0 - 9.7-12.0 Violated in 20 structures by 2.35 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 352 far 2 63 3 - 4.2-13.3 HE21 GLN 101 + QE TYR 52 far 2 63 3 - 4.7-8.0 H LEU 122 + QE TYR 352 far 0 100 0 - 7.0-12.6 H LEU 122 + QE TYR 52 far 0 100 0 - 7.3-9.7 HE21 GLN 64 + QE TYR 52 far 0 100 0 - 8.4-11.0 HE21 GLN 64 + QE TYR 352 far 0 100 0 - 9.0-13.2 Violated in 20 structures by 1.85 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.79 A increased from 4.04 A): 2 out of 4 assignments used, quality = 0.94: H GLU 54 + QE TYR 52 OK 85 87 98 100 2.4-4.5 3.0/2183=84, 4.4/2190=58, 3.3/2193=54, ~2184=45...(15) H GLU 53 + QE TYR 52 OK 62 99 63 100 3.5-5.7 150/2.2=82, 2073/2068=52, 2093/2087=50, 5.6/2183=46...(11) H GLU 54 - QE TYR 352 far 7 87 8 - 5.0-10.9 H GLU 53 - QE TYR 352 far 0 99 0 - 5.7-10.8 Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 50 + QD TYR 52 far 2 93 3 - 2.9-6.8 QE PHE 50 + QD TYR 352 far 0 93 0 - 5.5-10.7 Violated in 19 structures by 1.97 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 4.21 A increased from 3.55 A): 2 out of 4 assignments used, quality = 1.00: H GLU 53 + QD TYR 52 OK 99 99 100 100 1.9-4.1 150=86, 2073/3.7=66, 4.6/62=43, 2093/2088=38...(10) H GLU 54 + QD TYR 52 OK 69 87 80 99 1.9-4.9 3.0/2184=55, 4.6/150=41, ~2183=40, 59/2.2=34...(19) H GLU 53 - QD TYR 352 far 7 99 8 - 3.7-11.3 H GLU 54 - QD TYR 352 far 7 87 8 - 3.6-11.6 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.17 A increased from 3.71 A): 1 out of 2 assignments used, quality = 0.88: H TYR 52 + QD TYR 52 OK 88 89 100 100 1.9-4.2 149=81, 791/2.1=80, 2.9/41=42, 4.6/150=39...(12) H TYR 52 - QD TYR 352 far 2 89 3 - 3.8-9.8 Violated in 2 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): 2 out of 6 assignments used, quality = 0.87: H THR 56 + QD TYR 52 OK 83 99 85 99 2.7-6.0 813/2184=59, 814/2088=52, 818/248=49, 816/6.5=41...(10) H THR 56 + QD TYR 352 OK 24 99 25 99 1.0-11.5 3.0/44=95, ~47=66, 818/248=18, 8.2/2161=10 H HIS 51 - QD TYR 52 far 0 100 0 - 6.0-7.0 H HIS 51 - QD TYR 352 far 0 100 0 - 7.1-13.1 H ALA 63 - QD TYR 52 far 0 100 0 - 7.1-10.1 H ALA 63 - QD TYR 352 far 0 100 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 0 out of 7 assignments used, quality = 0.00: HA GLU 53 + HE1 HIS 51 poor 20 78 25 - 2.9-5.5 HA ALA 117 + HE1 HIS 351 far 5 93 5 - 3.1-20.5 HA THR 56 + HE1 HIS 351 far 2 100 3 - 4.2-19.6 HA ALA 55 + HE1 HIS 351 far 0 73 0 - 6.1-20.9 HA THR 56 + HE1 HIS 51 far 0 100 0 - 6.8-12.1 HA GLU 53 + HE1 HIS 351 far 0 78 0 - 6.9-20.4 HA ALA 55 + HE1 HIS 51 far 0 73 0 - 7.7-11.3 Violated in 14 structures by 0.61 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 3 assignments used, quality = 0.00: H ASP 120 + HD2 HIS 351 far 0 81 0 - 7.4-19.5 H ARG 48 + HD2 HIS 51 far 0 100 0 - 9.3-13.2 H ASP 120 + HD2 HIS 51 far 0 81 0 - 9.7-15.5 Violated in 20 structures by 6.26 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 9 assignments used, quality = 0.00: HA GLU 53 + HD2 HIS 51 far 7 100 8 - 2.9-6.2 HA ALA 117 + HD2 HIS 351 far 2 100 3 - 3.3-19.2 HA THR 56 + HD2 HIS 351 far 2 90 3 - 2.3-17.7 HA2 GLY 57 + HD2 HIS 51 far 0 60 0 - 4.5-11.9 HA GLU 60 + HD2 HIS 51 far 0 93 0 - 4.8-13.8 HA GLU 53 + HD2 HIS 351 far 0 100 0 - 5.6-19.8 HA GLU 60 + HD2 HIS 351 far 0 93 0 - 5.7-11.8 HA2 GLY 57 + HD2 HIS 351 far 0 60 0 - 6.0-13.4 HA THR 56 + HD2 HIS 51 far 0 90 0 - 6.1-11.5 Violated in 18 structures by 0.69 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 1 out of 9 assignments used, quality = 0.35: HA PHE 50 + HD2 HIS 51 OK 35 96 43 87 3.1-7.3 2041/4.0=46, 3.6/320=39, 2038/4.0=36, 81/8.1=14...(7) HA TYR 52 - HD2 HIS 51 poor 19 63 40 74 3.2-5.6 2.9/152=33, 2084/2089=29, 6.3/320=23, 7.5=18...(7) HA TYR 52 - HD2 HIS 351 far 2 63 3 - 4.4-16.7 HA PHE 50 - HD2 HIS 351 far 0 96 0 - 6.5-20.3 HA GLU 99 - HD2 HIS 51 far 0 78 0 - 9.0-17.2 HA ALA 102 - HD2 HIS 51 far 0 100 0 - 9.2-17.9 HA GLN 64 - HD2 HIS 351 far 0 98 0 - 9.2-18.6 HA GLN 64 - HD2 HIS 51 far 0 98 0 - 9.3-14.9 HA ALA 63 - HD2 HIS 351 far 0 63 0 - 9.4-15.6 Violated in 16 structures by 1.60 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 50 - QE PHE 350 far 7 99 8 - 2.8-11.7 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 3.3-8.2 QE PHE 92 - QE PHE 350 far 0 89 0 - 3.4-8.8 QE PHE 92 - QE PHE 50 far 0 89 0 - 3.7-7.9 HD2 HIS 51 - QE PHE 350 far 0 100 0 - 5.4-15.1 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 61 + QE PHE 50 OK 96 100 98 99 0.9-3.6 2.1/266=75, 2258=69, ~277=38, 3.6/78=35...(10) HB THR 56 - QE PHE 350 far 3 65 5 - 3.5-15.8 HB THR 56 - QE PHE 50 far 0 65 0 - 4.0-8.7 HA ALA 61 - QE PHE 350 far 0 100 0 - 4.2-11.0 HB2 SER 111 - QE PHE 350 far 0 99 0 - 5.9-15.1 Violated in 1 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 4.57 A increased from 3.66 A): 4 out of 10 assignments used, quality = 0.96: HA PHE 50 + QE PHE 50 OK 74 87 88 98 4.2-4.9 81/2.2=73, 5.6=53, 3.6/76=36, 2035/272=23...(10) HA TYR 52 + QE PHE 50 OK 66 78 88 97 2.4-5.5 2071=53, 2.5/2065=50, 4166/1723=45, 3.6/797=45...(8) HA GLN 64 + QE PHE 50 OK 44 100 45 99 3.4-6.8 3.0/264=76, 3.0/265=42, ~275=37, ~276=33...(11) HA ALA 63 + QE PHE 50 OK 21 78 30 90 3.1-7.9 5.8/78=34, 6.5/264=32, 7.0/266=28, 3.0/76=28...(10) HA ALA 63 - QE PHE 350 far 6 78 8 - 3.8-9.0 HA TYR 52 - QE PHE 350 far 6 78 8 - 4.4-12.8 HA GLN 64 - QE PHE 350 far 5 100 5 - 4.3-13.3 HA PHE 50 - QE PHE 350 far 4 87 5 - 4.6-15.3 HD2 PRO 112 - QE PHE 350 far 0 97 0 - 5.0-13.7 HD2 PRO 112 - QE PHE 50 far 0 97 0 - 9.7-13.0 Violated in 0 structures by 0.00 A. Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 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 2 98 3 - 2.8-11.7 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.93: H HIS 51 + QD PHE 50 OK 93 95 100 98 1.3-3.4 796/81=62, 4.5=60, 781/2.5=50, 787/278=27...(12) H ALA 63 - QD PHE 50 poor 20 90 30 73 2.9-6.8 6.2/277=21, 906/284=19, 6.6/275=16, 4.6/80=14...(11) H ALA 63 - QD PHE 350 far 9 90 10 - 3.4-9.0 H HIS 51 - QD PHE 350 far 0 95 0 - 4.5-15.0 H THR 56 - QD PHE 50 far 0 100 0 - 6.6-10.6 H THR 56 - QD PHE 350 far 0 100 0 - 7.0-16.3 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 2 out of 10 assignments used, quality = 0.89: H HIS 51 + QE PHE 50 OK 76 81 98 97 2.9-4.5 142/2.2=45, 781/4.4=38, 796/5.6=34, 786/264=31...(12) H ALA 63 + QE PHE 50 OK 52 87 68 89 1.5-6.0 4.6/78=42, 6.2/266=33, 6.6/264=27, 7.0/71=24...(9) H ALA 117 - QE PHE 350 far 12 93 13 - 1.8-13.7 H HIS 51 - QE PHE 350 far 10 81 13 - 3.9-14.1 H ALA 63 - QE PHE 350 far 9 87 10 - 3.9-9.0 H GLY 94 - QE PHE 50 far 0 60 0 - 5.4-9.4 H GLY 94 - QE PHE 350 far 0 60 0 - 6.1-13.0 H ALA 117 - QE PHE 50 far 0 93 0 - 7.6-13.1 H GLU 90 - QE PHE 350 far 0 100 0 - 8.5-12.0 H GLU 90 - QE PHE 50 far 0 100 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 0 out of 8 assignments used, quality = 0.00: H GLN 59 + QE PHE 350 far 14 90 15 - 2.5-8.8 H ALA 116 + QE PHE 350 far 10 100 10 - 2.8-12.2 H GLN 59 + QE PHE 50 far 7 90 8 - 3.4-8.1 H LEU 68 + QE PHE 50 far 0 99 0 - 5.6-9.5 H LEU 89 + QE PHE 350 far 0 100 0 - 6.2-11.7 H ALA 116 + QE PHE 50 far 0 100 0 - 7.6-11.0 H LEU 89 + QE PHE 50 far 0 100 0 - 8.4-11.1 H LEU 68 + QE PHE 350 far 0 99 0 - 8.8-14.6 Violated in 16 structures by 1.05 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.68: H LEU 62 + QE PHE 50 OK 68 71 98 98 2.5-4.6 3.6/266=78, 3.6/71=74, 887/271=25, 6.9/4131=21...(9) H LEU 62 - QE PHE 350 far 2 71 3 - 4.7-8.1 H LEU 45 - QE PHE 50 far 0 90 0 - 9.1-13.3 Violated in 1 structures by 0.00 A. Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 0 out of 5 assignments used, quality = 0.00: H ARG 48 + QD PHE 50 far 8 76 10 - 4.0-7.9 H ARG 48 + QD PHE 350 far 0 76 0 - 6.7-17.7 H ALA 55 + QD PHE 50 far 0 99 0 - 7.6-11.5 H ASP 120 + QD PHE 350 far 0 100 0 - 8.1-15.1 H ALA 55 + QD PHE 350 far 0 99 0 - 8.5-17.7 Violated in 20 structures by 2.12 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 5.47 A increased from 4.61 A): 2 out of 8 assignments used, quality = 0.93: H GLN 64 + QD PHE 50 OK 84 87 98 99 2.3-5.7 3.8/275=66, 3.8/276=59, 2513/279=42, 7.7/281=36...(13) H LEU 62 + QD PHE 50 OK 55 65 85 99 3.7-5.5 3.6/277=89, 887/284=49, 2392/283=31, 2407/281=29...(13) H LEU 62 - QD PHE 350 far 10 65 15 - 4.9-9.2 H GLN 64 - QD PHE 350 lone 4 87 28 17 2.3-11.2 1726/4165=8, 7.4/2309=3, 7.4/2302=3, 2399/2396=2 HE1 HIS 51 - QD PHE 50 far 0 97 0 - 6.0-8.8 H LEU 93 - QD PHE 50 far 0 95 0 - 6.4-9.1 HE1 HIS 51 - QD PHE 350 far 0 97 0 - 7.4-18.2 H LEU 93 - QD PHE 350 far 0 95 0 - 9.1-12.9 Violated in 0 structures by 0.00 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.33 A increased from 3.14 A): 1 out of 7 assignments used, quality = 0.97: HA PHE 50 + QD PHE 50 OK 97 100 100 97 1.9-3.2 3.7=71, 796/75=35, ~772=22, ~775=22...(13) HA GLN 64 - QD PHE 50 far 2 83 3 - 3.5-7.2 HA GLN 64 - QD PHE 350 far 0 83 0 - 4.2-13.0 HD2 PRO 112 - QD PHE 350 far 0 99 0 - 4.8-14.3 HA PHE 50 - QD PHE 350 far 0 100 0 - 6.0-16.1 HD2 PRO 112 - QD PHE 50 far 0 99 0 - 9.3-13.2 HA PRO 98 - QD PHE 50 far 0 81 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 109 + QD PHE 350 far 0 100 0 - 9.7-19.7 Violated in 20 structures by 11.67 A. Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 10 assignments used, quality = 0.00: HA GLN 59 + QD PHE 350 far 7 100 8 - 2.7-8.7 HA ARG 46 + QD PHE 50 far 0 76 0 - 4.4-9.8 HA PRO 112 + QD PHE 350 far 0 78 0 - 4.8-12.8 HA GLN 91 + QD PHE 50 far 0 96 0 - 4.9-8.0 HA GLN 59 + QD PHE 50 far 0 100 0 - 5.5-9.5 HA GLN 91 + QD PHE 350 far 0 96 0 - 6.9-14.5 HA ALA 115 + QD PHE 350 far 0 81 0 - 7.3-15.8 HA LEU 89 + QD PHE 50 far 0 78 0 - 7.5-10.1 HA LEU 89 + QD PHE 350 far 0 78 0 - 7.6-13.6 HA PRO 112 + QD PHE 50 far 0 78 0 - 8.4-10.5 Violated in 19 structures by 1.36 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 0 out of 12 assignments used, quality = 0.00: HA GLN 59 + QE PHE 350 poor 14 71 20 - 1.6-7.4 HA PHE 92 + QE PHE 50 far 10 96 10 - 3.7-7.5 HA PRO 112 + QE PHE 350 far 7 100 8 - 2.9-12.0 HA GLN 59 + QE PHE 50 far 4 71 5 - 3.6-8.1 HA PHE 92 + QE PHE 350 far 0 96 0 - 5.0-10.3 HA ARG 46 + QE PHE 50 far 0 100 0 - 5.1-11.9 HA GLN 91 + QE PHE 350 far 0 97 0 - 5.4-13.6 HB3 SER 111 + QE PHE 350 far 0 95 0 - 6.5-16.6 HA GLN 91 + QE PHE 50 far 0 97 0 - 7.1-10.0 HA PRO 112 + QE PHE 50 far 0 100 0 - 8.3-10.6 HA ARG 46 + QE PHE 350 far 0 100 0 - 8.9-20.1 QA GLY 121 + QE PHE 350 far 0 100 0 - 9.1-15.6 Violated in 16 structures by 0.31 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 2 assignments used, quality = 0.72: H GLN 91 + HZ PHE 47 OK 72 100 73 100 1.7-4.7 1150=87, 3.3/288=69, 3.0/87=65, 3155/3153=46...(10) H GLN 91 - HZ PHE 347 far 0 100 0 - 7.8-15.3 Violated in 1 structures by 0.01 A. Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 0 out of 3 assignments used, quality = 0.00: H CYS 69 + HZ PHE 47 far 7 96 8 - 4.8-6.3 H CYS 69 + HZ PHE 347 far 0 96 0 - 6.0-13.2 H GLU 60 + HZ PHE 347 far 0 100 0 - 8.7-14.0 Violated in 20 structures by 1.09 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 1 out of 8 assignments used, quality = 0.64: HA GLN 91 + HZ PHE 47 OK 64 100 65 98 3.4-5.5 2.5/288=79, 3.0/85=63, 3.9/295=32, 3219/292=31...(7) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.2-7.8 HA GLN 91 - HZ PHE 347 far 0 100 0 - 6.6-17.4 HA GLN 59 - HZ PHE 347 far 0 95 0 - 7.4-13.5 HA PHE 92 - HZ PHE 347 far 0 73 0 - 7.5-15.6 HA PRO 112 - HZ PHE 47 far 0 97 0 - 7.7-11.2 HA ARG 46 - HZ PHE 47 far 0 96 0 - 7.9-10.3 HA PRO 112 - HZ PHE 347 far 0 97 0 - 9.4-16.0 Violated in 8 structures by 0.10 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 0.93: HA VAL 88 + HZ PHE 47 OK 93 96 98 100 1.8-4.3 3153=91, 95/2.2=71, 3.0/321=37, 3140/291=32...(10) HA VAL 88 - HZ PHE 347 far 0 96 0 - 4.4-12.7 HA2 GLY 94 - HZ PHE 47 far 0 60 0 - 6.1-10.5 HA2 GLY 94 - HZ PHE 347 far 0 60 0 - 8.3-20.8 HA LEU 93 - HZ PHE 47 far 0 73 0 - 8.9-11.4 Violated in 1 structures by 0.02 A. Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 8 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 H GLU 67 - HZ PHE 347 far 2 99 3 - 2.7-10.2 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 4.8-6.8 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 4.8-7.4 QE PHE 47 - HZ PHE 347 far 0 96 0 - 6.0-12.6 H GLU 67 - HZ PHE 47 far 0 99 0 - 6.6-9.0 HZ2 TRP 72 - HZ PHE 347 far 0 90 0 - 8.1-15.4 HH2 TRP 72 - HZ PHE 347 far 0 89 0 - 8.1-13.1 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.55 A increased from 4.28 A): 1 out of 4 assignments used, quality = 0.94: H CYS 69 + QE PHE 47 OK 94 100 95 99 2.8-4.7 200/2.2=73, 986/311=53, 199=47, 4.1/2524=37...(9) H CYS 69 - QE PHE 347 far 2 100 3 - 4.8-11.5 H GLU 60 - QE PHE 347 far 0 92 0 - 8.2-12.7 H GLU 60 - QE PHE 47 far 0 92 0 - 9.2-12.9 Violated in 3 structures by 0.01 A. Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 0 out of 4 assignments used, quality = 0.00: HA ALA 61 + QE PHE 47 far 2 99 3 - 4.1-10.5 HA ALA 61 + QE PHE 347 far 0 99 0 - 6.5-12.7 HB2 SER 111 + QE PHE 347 far 0 93 0 - 9.2-13.9 HB2 SER 111 + QE PHE 47 far 0 93 0 - 9.3-13.1 Violated in 20 structures by 2.80 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.50 A increased from 4.23 A): 2 out of 10 assignments used, quality = 0.79: HA LEU 65 + QE PHE 47 OK 55 63 88 100 1.6-5.0 102/2.2=81, 3.0/315=73, 3.7/317=67, 4.0/2397=58...(11) HA GLN 91 + QE PHE 47 OK 53 73 73 99 2.0-4.5 ~288=51, 3.0/98=44, 3.6/425=43, ~1150=43...(10) HA LEU 65 - QE PHE 347 poor 13 63 20 - 3.4-11.7 HA GLN 91 - QE PHE 347 far 0 73 0 - 5.7-14.8 HA LEU 89 - QE PHE 47 far 0 97 0 - 5.9-7.6 HA GLN 59 - QE PHE 347 far 0 97 0 - 7.6-11.9 HA LEU 89 - QE PHE 347 far 0 97 0 - 8.0-11.8 HA GLN 105 - QE PHE 47 far 0 63 0 - 9.0-15.2 HA GLN 59 - QE PHE 47 far 0 97 0 - 9.4-12.0 HA GLN 82 - QE PHE 47 far 0 99 0 - 9.8-13.6 Violated in 0 structures by 0.00 A. Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 1 out of 5 assignments used, quality = 0.93: HA VAL 88 + QE PHE 47 OK 93 96 98 100 1.3-3.6 3154=87, 88/2.2=68, 3.2/316=42, ~3165=30...(14) HA VAL 88 - QE PHE 347 far 0 96 0 - 4.5-10.8 HA2 GLY 94 - QE PHE 47 far 0 60 0 - 4.6-9.3 HA2 GLY 94 - QE PHE 347 far 0 60 0 - 7.7-17.9 HA LEU 93 - QE PHE 47 far 0 73 0 - 8.0-9.8 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.35 A increased from 4.09 A): 2 out of 6 assignments used, quality = 0.93: H CYS 69 + QD PHE 47 OK 89 97 93 100 1.7-4.8 200=76, 91/2.2=67, 4.1/301=58, 4.7/306=48...(11) H LEU 65 + QD PHE 47 OK 40 60 68 98 3.9-5.3 3.0/102=68, 4.0/302=52, 4.7/303=45, 4.7/304=38...(9) H LEU 65 - QD PHE 347 poor 12 60 20 - 2.8-12.6 H CYS 69 - QD PHE 347 far 0 97 0 - 5.5-12.8 H GLU 60 - QD PHE 347 far 0 81 0 - 9.2-13.0 H GLU 60 - QD PHE 47 far 0 81 0 - 9.8-12.9 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 5 assignments used, quality = 0.00: H ARG 70 + QD PHE 47 far 17 100 18 - 3.7-6.9 H ARG 70 + QD PHE 347 far 0 100 0 - 7.2-11.5 H LEU 73 + QD PHE 47 far 0 60 0 - 7.6-10.3 H GLU 41 + QD PHE 47 far 0 100 0 - 8.2-10.1 H ALA 115 + QD PHE 347 far 0 90 0 - 9.4-15.6 Violated in 20 structures by 1.24 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 5 assignments used, quality = 0.45: H GLN 91 + QE PHE 47 OK 45 63 73 100 1.6-4.3 1150/2.2=51, 403/402=47, ~288=43, ~87=43...(13) H ARG 70 - QE PHE 47 poor 19 90 23 91 3.6-6.0 194/91=52, 4.7/311=46, 4.7/312=27, 7.0/2524=21...(7) H ARG 70 - QE PHE 347 far 0 90 0 - 6.3-10.6 H GLN 91 - QE PHE 347 far 0 63 0 - 7.2-13.0 H GLU 41 - QE PHE 47 far 0 89 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 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 347 far 13 85 15 - 2.3-11.2 H GLU 67 - QD PHE 47 far 0 85 0 - 4.0-6.2 QE PHE 47 - QD PHE 347 far 0 100 0 - 4.2-11.6 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 4.9-8.7 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 5.3-8.8 HZ2 TRP 72 - QD PHE 347 far 0 100 0 - 5.7-13.5 HH2 TRP 72 - QD PHE 347 far 0 60 0 - 6.6-11.6 H TRP 72 - QD PHE 47 far 0 76 0 - 7.0-10.1 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 3 assignments used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 QD PHE 47 - QE PHE 347 far 0 100 0 - 4.2-11.6 HE21 GLN 105 - QE PHE 47 far 0 98 0 - 8.4-14.7 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.75 A increased from 3.53 A): 1 out of 4 assignments used, quality = 0.98: HA PHE 47 + QD PHE 47 OK 98 98 100 100 2.0-3.6 3.7=100 HA GLU 41 - QD PHE 47 far 0 63 0 - 5.6-7.9 HA PHE 47 - QD PHE 347 far 0 98 0 - 7.1-17.2 HA GLU 41 - QD PHE 347 far 0 63 0 - 9.8-19.1 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 7 assignments used, quality = 0.76: HA LEU 65 + QD PHE 47 OK 76 76 100 100 1.5-3.4 3.0/302=57, 2386=55, 4.0/303=46, 2485/306=41...(14) HA GLN 91 - QD PHE 47 poor 20 60 33 - 2.8-5.7 HA LEU 65 - QD PHE 347 far 2 76 3 - 3.9-13.2 HA GLN 91 - QD PHE 347 far 0 60 0 - 6.8-15.7 HA LEU 89 - QD PHE 47 far 0 100 0 - 7.6-9.2 HA GLN 59 - QD PHE 347 far 0 92 0 - 7.7-11.8 HA LEU 89 - QD PHE 347 far 0 100 0 - 8.4-12.4 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 2 out of 17 assignments used, quality = 0.65: HA ARG 66 + QD PHE 47 OK 41 81 53 98 2.7-5.2 4234/3165=50, 5.4/102=36, 4158/200=32, 6.1/302=29...(16) HA LEU 45 + QD PHE 47 OK 41 90 58 79 3.0-5.6 1958/4.3=39, 673/131=37, 7.5/1837=16, 8.5=12...(7) HA2 GLY 94 - QD PHE 47 far 2 78 3 - 4.5-9.5 HA ARG 66 - QD PHE 347 far 0 81 0 - 4.7-11.1 HA LEU 62 - QD PHE 47 far 0 100 0 - 4.8-7.0 HA3 GLY 94 - QD PHE 47 far 0 98 0 - 5.5-10.8 HA LEU 62 - QD PHE 347 far 0 100 0 - 5.8-11.9 HD3 PRO 112 - QD PHE 347 far 0 65 0 - 6.1-13.0 HA GLU 113 - QD PHE 347 far 0 85 0 - 6.6-13.6 HA2 GLY 94 - QD PHE 347 far 0 78 0 - 8.2-18.3 HA LEU 84 - QD PHE 47 far 0 90 0 - 8.3-10.6 HA LEU 84 - QD PHE 347 far 0 90 0 - 8.5-11.4 HA LEU 93 - QD PHE 47 far 0 65 0 - 8.6-11.2 HD3 PRO 112 - QD PHE 47 far 0 65 0 - 8.8-11.2 HA LEU 45 - QD PHE 347 far 0 90 0 - 9.5-20.2 HA3 GLY 94 - QD PHE 347 far 0 98 0 - 9.5-19.2 HA GLU 113 - QD PHE 47 far 0 85 0 - 9.7-14.9 Violated in 1 structures by 0.01 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H GLN 91 + HD1 TRP 72 far 0 100 0 - 7.3-14.6 Violated in 20 structures by 5.63 A. 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 2 100 3 - 2.5-8.3 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 7.4-13.1 HD2 HIS 51 - QD PHE 392 far 0 89 0 - 9.7-15.4 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 3 out of 7 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 1.5-3.8 440=100, 444/2.4=81, 3294/3289=50, 421/4.5=46...(25) H LEU 62 + QD PHE 92 OK 72 98 75 98 1.7-5.2 3.0/1852=47, 186=46, 4.4/2308=35, 187/2.2=32...(17) H LEU 62 + QD PHE 392 OK 24 98 25 98 3.5-5.6 882/4145=74, 4.4/4215=53, 887/4289=46, 187/2.2=15...(15) H GLN 64 - QD PHE 392 far 13 100 13 - 3.8-9.6 H LEU 93 - QD PHE 392 far 5 100 5 - 3.8-12.6 H GLN 64 - QD PHE 92 far 0 100 0 - 5.4-9.4 HE1 HIS 51 - QD PHE 92 far 0 60 0 - 9.3-15.4 Violated in 0 structures by 0.00 A. Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 2 out of 16 assignments used, quality = 0.76: HA LEU 93 + QD PHE 92 OK 65 65 100 100 2.1-3.9 2.9/440=60, 3.9/3289=46, 1864=35, ~444=34...(17) HA LEU 62 + QD PHE 92 OK 32 100 33 98 2.6-5.6 1852=48, 2369/2402=37, 3.9/2308=35, 3.0/186=32...(17) HA GLU 113 - QD PHE 92 poor 19 85 23 - 1.7-7.2 HA3 GLY 94 - QD PHE 392 far 17 98 18 - 2.6-14.6 HA GLU 113 - QD PHE 392 far 8 85 10 - 2.0-10.4 HD3 PRO 112 - QD PHE 92 far 3 65 5 - 4.1-6.4 HA LEU 93 - QD PHE 392 far 2 65 3 - 3.6-14.0 HA2 GLY 94 - QD PHE 392 lone 0 78 28 2 2.2-14.0 HA3 GLY 94 - QD PHE 92 far 0 98 0 - 4.6-7.0 HA LEU 62 - QD PHE 392 far 0 100 0 - 4.9-7.6 HA2 GLY 94 - QD PHE 92 far 0 78 0 - 5.0-6.9 HA ARG 66 - QD PHE 92 far 0 81 0 - 6.4-10.2 HA VAL 104 - QD PHE 92 far 0 87 0 - 6.7-8.7 HD3 PRO 112 - QD PHE 392 far 0 65 0 - 6.7-12.1 HA ARG 66 - QD PHE 392 far 0 81 0 - 9.0-12.0 HA LEU 45 - QD PHE 92 far 0 90 0 - 9.4-14.0 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 15 assignments used, quality = 0.98: HA PHE 92 + QD PHE 92 OK 94 96 100 98 1.8-3.2 3.7=76, 3.6/440=37, 3.0/129=36, ~429=23...(24) HA PRO 112 + QD PHE 92 OK 74 100 78 95 1.3-4.3 3742/1687=42, 2.3/152=32, 3743/150=32, 3746/2308=23...(15) HA GLN 59 - QD PHE 392 poor 14 71 33 62 1.6-6.4 2289/4215=14, 2.5/152=12, 1604/4145=11, 111/2.2=8...(15) HA GLN 91 - QD PHE 392 far 7 97 8 - 1.2-13.7 HA GLN 59 - QD PHE 92 far 7 71 10 - 3.0-6.0 HA PHE 92 - QD PHE 392 far 2 96 3 - 2.6-9.8 HA PRO 112 - QD PHE 392 far 0 100 0 - 4.6-11.0 HA GLN 91 - QD PHE 92 far 0 97 0 - 5.9-6.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 5.9-8.3 HA GLN 105 - QD PHE 92 far 0 99 0 - 6.1-8.8 HB3 SER 111 - QD PHE 392 far 0 95 0 - 7.9-15.0 HA ILE 100 - QD PHE 92 far 0 57 0 - 8.6-11.3 QA GLY 106 - QD PHE 92 far 0 60 0 - 9.3-11.3 QA GLY 121 - QD PHE 92 far 0 100 0 - 9.9-11.7 HA GLN 105 - QD PHE 392 far 0 99 0 - 9.9-19.2 Violated in 0 structures by 0.00 A. Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QE PHE 92 far 0 93 0 - 4.5-7.7 QE TYR 52 + QE PHE 392 far 0 93 0 - 5.6-8.6 Violated in 20 structures by 2.06 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 5.50 A increased from 4.46 A): 2 out of 2 assignments used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 80 87 93 100 1.8-5.7 116/2.2=86, 2.3/2170=85, 3.8/157=81, ~168=78...(16) HA PRO 58 + QE PHE 392 OK 35 87 45 89 3.6-8.0 1605/4146=66, 116/2170=15, 3.5/133=15, 5.4/159=14...(10) 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): 4 out of 14 assignments used, quality = 0.98: HA GLN 59 + QE PHE 92 OK 82 95 90 96 1.7-4.9 4.9/2170=34, 2197/162=34, 5.9/157=32, 4.9/2175=26...(18) HA PRO 112 + QE PHE 92 OK 74 97 78 98 2.1-5.3 3742/1688=62, 3746/166=49, ~152=33, 108/2.2=33...(14) HA GLN 59 + QE PHE 392 OK 45 95 58 84 2.8-6.9 ~170=20, 2289/4216=19, 1604/4146=17, 2.5/159=17...(18) HA PHE 92 + QE PHE 92 OK 32 73 45 96 4.0-4.8 5.6=45, 108/2.2=42, ~129=37, 6.4/164=29...(15) HA PHE 92 - QE PHE 392 far 9 73 13 - 2.5-10.0 HA GLN 91 - QE PHE 392 far 7 100 8 - 3.5-14.2 HA GLN 105 - QE PHE 92 far 0 100 0 - 6.0-9.5 HB3 SER 111 - QE PHE 92 far 0 71 0 - 6.2-9.0 HA PRO 112 - QE PHE 392 far 0 97 0 - 6.5-11.3 HA GLN 91 - QE PHE 92 far 0 100 0 - 7.9-8.7 QA GLY 121 - QE PHE 92 far 0 99 0 - 8.1-9.9 QA GLY 106 - QE PHE 92 far 0 89 0 - 9.0-11.8 HA GLN 105 - QE PHE 392 far 0 100 0 - 9.3-18.2 HB3 SER 111 - QE PHE 392 far 0 71 0 - 9.3-15.7 Violated in 0 structures by 0.00 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.59 A increased from 4.08 A): 2 out of 15 assignments used, quality = 0.80: HA LEU 93 + QE PHE 92 OK 60 65 93 99 2.4-5.3 3.9/164=71, 107/2.2=58, ~440=47, 3332/165=45...(12) HA GLU 113 + QE PHE 92 OK 49 85 68 85 1.5-7.1 3842/162=55, 3824/964=24, 7.5/1688=23, 4.9/159=14...(8) HA2 GLY 94 - QE PHE 392 poor 20 78 25 - 1.2-13.5 HA LEU 93 - QE PHE 392 far 11 65 18 - 3.0-13.4 HA GLU 113 - QE PHE 392 far 8 85 10 - 3.4-10.8 HA LEU 62 - QE PHE 92 far 5 100 5 - 4.3-6.8 HA LEU 62 - QE PHE 392 far 2 100 3 - 4.4-9.5 HA3 GLY 94 - QE PHE 392 lone 2 98 28 7 1.8-13.8 4.9/160=5 HA3 GLY 94 - QE PHE 92 far 0 98 0 - 5.0-8.4 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 5.0-7.9 HA VAL 104 - QE PHE 92 far 0 87 0 - 5.2-8.6 HA2 GLY 94 - QE PHE 92 far 0 78 0 - 5.9-8.3 HA ARG 66 - QE PHE 92 far 0 81 0 - 7.7-12.0 HD3 PRO 112 - QE PHE 392 far 0 65 0 - 8.6-12.8 HA ARG 66 - QE PHE 392 far 0 81 0 - 9.9-13.1 Violated in 1 structures by 0.02 A. Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 QE PHE 92 - HZ PHE 392 far 2 100 3 - 2.1-10.4 HD2 HIS 51 - HZ PHE 92 far 0 89 0 - 6.9-15.4 HD2 HIS 51 - HZ PHE 392 far 0 89 0 - 8.7-16.7 Violated in 0 structures by 0.00 A. Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 11 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 392 poor 19 93 20 - 1.3-7.6 HE22 GLN 64 - QE PHE 392 far 3 60 5 - 2.4-12.7 HZ PHE 92 - QE PHE 392 far 2 99 3 - 2.1-10.4 QD PHE 92 - QE PHE 392 far 2 87 3 - 2.5-8.3 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 2.9-8.0 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 7.3-10.3 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 8.0-12.4 H PHE 50 - QE PHE 92 far 0 100 0 - 8.1-11.5 H PHE 50 - QE PHE 392 far 0 100 0 - 8.7-13.8 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + HZ PHE 92 far 0 93 0 - 4.8-7.9 QE TYR 52 + HZ PHE 392 far 0 93 0 - 5.5-9.2 Violated in 20 structures by 2.12 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 2 assignments used, quality = 0.25: HA PRO 58 + HZ PHE 92 OK 25 99 25 99 1.6-6.2 2.3/168=86, 2.3/170=50, ~2170=41, 110/2.2=30...(9) HA PRO 58 - HZ PHE 392 far 5 99 5 - 3.7-10.1 Violated in 13 structures by 0.66 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 9 assignments used, quality = 0.89: HA ALA 116 + HZ PHE 92 OK 89 97 93 99 1.4-3.3 2.1/176=58, 3892=48, ~162=33, ~1657=30...(12) HA GLN 59 - HZ PHE 92 poor 16 81 20 - 1.4-6.4 HA ALA 115 - HZ PHE 92 far 2 100 3 - 3.7-7.5 HA ALA 116 - HZ PHE 392 far 2 97 3 - 3.6-11.4 HA GLN 59 - HZ PHE 392 far 0 81 0 - 4.2-9.1 HA LEU 89 - HZ PHE 92 far 0 100 0 - 6.9-9.1 HA ALA 115 - HZ PHE 392 far 0 100 0 - 8.0-16.0 HA LEU 89 - HZ PHE 392 far 0 100 0 - 8.0-15.1 HA LEU 65 - HZ PHE 392 far 0 89 0 - 9.9-15.1 Violated in 0 structures by 0.00 A. Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 4.37 A increased from 3.68 A): 1 out of 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 16 89 18 - 3.4-11.1 HE3 TRP 72 - HZ2 TRP 372 far 5 100 5 - 4.3-12.3 HE3 TRP 72 - HZ2 TRP 72 far 0 100 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.45: HA LEU 87 + HH2 TRP 72 OK 45 96 53 90 2.0-6.0 121/2.5=53, 847/3090=36, 250/5.0=26, 3.7/203=23...(9) HA LEU 87 - HH2 TRP 372 far 0 96 0 - 4.8-9.9 Violated in 10 structures by 0.49 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.56: HA LEU 87 + HZ2 TRP 72 OK 56 100 58 98 1.7-5.4 120/2.5=75, 250/2.8=44, 5.4/138=30, 6.3/3081=28...(12) HA LEU 87 - HZ2 TRP 372 far 2 100 3 - 4.6-12.3 Violated in 8 structures by 0.19 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.91: HB2 TRP 72 + HE3 TRP 72 OK 91 97 100 95 2.8-3.7 4.2=73, 1630/125=28, 2638/123=28, 229/5.7=24...(9) HB2 TRP 72 - HE3 TRP 372 far 0 97 0 - 9.4-13.6 Violated in 1 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 4.43 A increased from 3.94 A): 1 out of 2 assignments used, quality = 0.92: HA CYS 69 + HE3 TRP 72 OK 92 98 98 96 3.1-4.6 213/2.5=61, 3.5/136=54, 2638/122=45, 2637/4.2=38...(8) HA CYS 69 - HE3 TRP 372 far 0 98 0 - 8.5-12.8 Violated in 3 structures by 0.02 A. Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 4.34 A increased from 3.85 A): 1 out of 3 assignments used, quality = 0.99: HB3 TRP 72 + HE3 TRP 72 OK 99 99 100 100 3.9-4.2 4.2=100 HD3 ARG 78 - HE3 TRP 72 far 0 100 0 - 7.3-13.9 HB3 TRP 72 - HE3 TRP 372 far 0 99 0 - 8.9-14.5 Violated in 0 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 9 assignments used, quality = 0.48: QB ALA 43 + HE3 TRP 72 OK 48 98 53 94 3.4-5.4 2633/4.2=55, 1630/4.2=54, 1651/5.1=46, 258/5.3=29 ?HB3 LEU 73 - HE3 TRP 72 lone 5 46 100 9 2.3-3.8 258/5.3=9 QG ARG 66 - HE3 TRP 372 far 2 65 3 - 3.5-10.6 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 6.7-10.1 HG2 LYS 80 - HE3 TRP 372 far 0 100 0 - 7.8-15.5 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 8.6-13.4 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 8.9-12.4 HG2 LYS 80 - HE3 TRP 72 far 0 100 0 - 9.2-13.9 Violated in 14 structures by 0.38 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 - 9.5-19.3 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 - 7.1-17.0 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 3.9-4.2 4.5=94, 3250/2.4=78, 4.6/440=50, 3.0/108=42...(26) H PHE 92 - QD PHE 392 far 8 78 10 - 2.5-11.1 Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 5.50 A increased from 4.49 A): 4 out of 8 assignments used, quality = 0.98: H ALA 117 + QE PHE 92 OK 90 100 90 100 1.8-5.8 1294/162=88, 533/964=76, 6.2/1688=54, 1298/163=49...(10) H GLY 94 + QE PHE 92 OK 47 90 53 100 4.1-6.7 5.0/164=74, 437/4.4=57, 1181/165=54, 422/6.4=46...(14) H ALA 61 + QE PHE 92 OK 35 57 65 95 2.4-6.6 6.7/166=45, 4.5/187=39, 2.9/1666=29, 6.7/2302=18...(14) H ALA 61 + QE PHE 392 OK 30 57 53 99 1.5-7.2 2.9/4146=80, ~4145=74, 6.7/4216=41, 4.5/187=18...(16) H ALA 117 - QE PHE 392 far 10 100 10 - 4.6-11.9 H GLY 94 - QE PHE 392 lone 3 90 28 12 2.0-13.2 1177/160=7, 2.9/112=1, 2303/2302=1 H GLU 90 - QE PHE 392 far 0 96 0 - 6.0-14.7 H GLU 90 - QE PHE 92 far 0 96 0 - 7.6-9.7 Violated in 0 structures by 0.00 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 5.50 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 100 3.8-5.7 3.9/163=81, 582=67, 3.9/3977=63, 627/2.2=53...(10) H VAL 119 - QE PHE 392 far 0 68 0 - 6.0-13.4 Violated in 3 structures by 0.03 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 5.25 A increased from 4.42 A): 3 out of 8 assignments used, quality = 0.99: H LEU 62 + QE PHE 92 OK 89 99 90 100 2.0-5.7 4.4/166=72, 187=66, 186/2.2=63, ~1852=50...(17) H LEU 93 + QE PHE 92 OK 76 78 98 100 3.5-5.3 440/2.2=76, 4.7/164=74, 444/4.4=59, 6.4=55...(21) H LEU 62 + QE PHE 392 OK 46 99 48 98 2.6-7.2 882/4146=76, 4.4/4216=65, 187=31, 1661/1657=20...(13) H LEU 93 - QE PHE 392 poor 16 78 20 - 1.9-12.8 H GLN 64 - QE PHE 392 far 11 89 13 - 4.6-11.3 H GLN 64 - QE PHE 92 far 0 89 0 - 5.8-10.2 H ALA 102 - QE PHE 92 far 0 57 0 - 7.5-11.1 H ALA 102 - QE PHE 392 far 0 57 0 - 9.4-17.1 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 3 out of 8 assignments used, quality = 1.00: H ALA 116 + QE PHE 92 OK 97 97 100 100 1.6-4.3 964=82, 2.9/162=80, 982/1688=75, ~117=53...(19) H GLN 59 + QE PHE 92 OK 80 99 83 98 2.0-6.0 3.9/2170=50, 5.0/157=49, 3.9/2175=38, 3.5/110=33...(17) H GLN 59 + QE PHE 392 OK 44 99 48 92 1.1-7.0 161/187=26, ~170=20, 3.2/159=17, 840/1657=15...(22) H ALA 116 - QE PHE 392 far 2 97 3 - 4.3-11.0 H GLN 101 - QE PHE 92 far 0 100 0 - 6.4-9.7 H LEU 89 - QE PHE 92 far 0 96 0 - 6.9-8.8 H GLN 101 - QE PHE 392 far 0 100 0 - 8.0-14.9 H LEU 89 - QE PHE 392 far 0 96 0 - 8.0-12.6 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 0 out of 2 assignments used, quality = 0.00: HE ARG 48 + HH2 TRP 72 far 0 100 0 - 6.7-12.3 HE ARG 48 + HH2 TRP 372 far 0 100 0 - 9.7-18.0 Violated in 20 structures by 6.45 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 - 6.6-14.6 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.90: H ARG 70 + HE3 TRP 72 OK 90 100 100 90 2.8-4.5 3.5/123=60, 195/4.3=47, 991/208=38, 222/8.7=14 H ARG 70 - HE3 TRP 372 far 0 100 0 - 5.2-9.3 H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: H LEU 84 + HE3 TRP 72 far 0 100 0 - 6.5-9.0 H LEU 84 + HE3 TRP 372 far 0 100 0 - 7.2-11.6 H ARG 78 + HE3 TRP 72 far 0 89 0 - 7.4-10.5 Violated in 20 structures by 2.66 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 1 out of 4 assignments used, quality = 0.39: HA LEU 86 + HZ2 TRP 72 OK 39 76 53 99 3.7-6.7 4.0/3081=55, 2.9/191=47, 5.4/121=44, 4.0/193=43...(14) HA GLU 67 - HZ2 TRP 372 poor 7 100 28 26 1.9-9.1 1785/1787=25 HA LEU 86 - HZ2 TRP 372 far 0 76 0 - 7.1-16.0 HA GLU 67 - HZ2 TRP 72 far 0 100 0 - 7.2-10.6 Violated in 11 structures by 0.34 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 8 assignments used, quality = 0.00: HA GLU 85 + HZ2 TRP 72 far 10 97 10 - 4.7-7.5 HA LEU 68 + HZ2 TRP 372 far 2 100 3 - 5.0-13.6 HA GLU 90 + HZ2 TRP 72 far 0 71 0 - 7.4-10.4 HA LEU 68 + HZ2 TRP 72 far 0 100 0 - 7.7-10.6 HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 8.3-11.1 HA GLU 90 + HZ2 TRP 372 far 0 71 0 - 8.4-20.0 HA GLU 85 + HZ2 TRP 372 far 0 97 0 - 8.5-13.5 HA ALA 42 + HZ2 TRP 72 far 0 100 0 - 9.8-12.6 Violated in 13 structures by 0.71 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 + QD PHE 92 far 0 92 0 - 6.4-8.8 QE TYR 52 + QD PHE 392 far 0 92 0 - 6.6-9.6 Violated in 20 structures by 2.58 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.7 2.4=100 HB2 PHE 92 - QD PHE 392 far 0 83 0 - 3.9-11.5 HD2 ARG 66 - QD PHE 392 far 0 99 0 - 6.0-13.3 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 6.6-12.5 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 9 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 17 100 18 - 4.0-6.8 HG3 GLU 60 + QD PHE 392 poor 13 63 20 - 2.8-9.2 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 5.4-11.2 QB GLN 107 + QD PHE 92 far 0 65 0 - 6.8-8.8 HB VAL 88 + QD PHE 392 far 0 100 0 - 7.3-9.6 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 8.4-11.5 HB2 LEU 87 + QD PHE 392 far 0 100 0 - 9.2-13.5 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.7-11.5 QB GLN 107 + QD PHE 392 far 0 65 0 - 9.8-16.7 Violated in 12 structures by 0.30 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 4.18 A increased from 3.52 A): 3 out of 13 assignments used, quality = 0.99: HB3 PRO 112 + QD PHE 92 OK 92 100 93 99 1.3-4.6 3796/150=56, 4266/4215=55, 1.8/152=54, 2.3/108=35...(16) HB2 LEU 93 + QD PHE 92 OK 62 83 75 100 3.8-5.1 3.1/3289=60, 4.0/440=52, 3.0/3284=45, 2.9/107=44...(14) QB ALA 61 + QD PHE 92 OK 56 89 68 93 1.6-5.5 882/186=33, 1597/2402=33, 4.9/1852=32, 1666/2.2=22...(15) QB ALA 61 - QD PHE 392 far 16 89 18 - 3.2-6.6 HB3 GLU 113 - QD PHE 392 far 10 99 10 - 1.9-12.5 HB3 GLU 113 - QD PHE 92 far 2 99 3 - 4.2-9.1 HB2 LEU 93 - QD PHE 392 far 2 83 3 - 3.7-14.7 HG LEU 118 - QD PHE 92 far 0 73 0 - 4.6-7.4 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 4.9-8.1 HB3 PRO 112 - QD PHE 392 far 0 100 0 - 5.0-10.0 HG LEU 118 - QD PHE 392 far 0 73 0 - 6.2-14.7 HB3 PRO 109 - QD PHE 392 far 0 73 0 - 8.3-15.6 HG LEU 122 - QD PHE 92 far 0 73 0 - 8.5-12.2 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.50 A increased from 3.29 A): 2 out of 6 assignments used, quality = 0.96: QB ALA 115 + QD PHE 92 OK 88 99 90 99 1.7-4.4 1687=89, 1688/2.2=60, 178/3.8=35, 1691/965=20...(15) HG LEU 62 + QD PHE 92 OK 65 83 80 98 0.9-5.6 2.1/2308=42, ~166=33, 4.3/1852=24, 2288/150=22...(24) HG LEU 62 - QD PHE 392 far 8 83 10 - 3.0-7.1 QB ALA 115 - QD PHE 392 far 0 99 0 - 4.7-10.7 QB ALA 55 - QD PHE 392 far 0 83 0 - 8.0-13.5 QB ALA 55 - QD PHE 92 far 0 83 0 - 9.2-13.0 Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.98 A increased from 3.74 A): 2 out of 3 assignments used, quality = 0.95: QD2 LEU 62 + QD PHE 92 OK 92 100 93 100 1.6-5.7 166/2.2=71, 2308=71, 4207/150=50, 4212/2.4=36...(29) QD2 LEU 62 + QD PHE 392 OK 40 100 40 100 1.8-6.0 4215=97, 4216/2.2=73, 2361/4289=40, 4209/4145=31...(22) HB3 ARG 44 - QD PHE 92 far 0 99 0 - 9.8-13.4 Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.87 A increased from 3.90 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + QD PHE 92 OK 95 100 95 100 2.6-4.9 165/2.2=93, 3318/3289=67, 2.1/153=62, 182/3.8=60...(18) QD1 LEU 96 - QD PHE 392 far 2 100 3 - 4.9-11.0 Violated in 1 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.93 A increased from 3.14 A): 2 out of 4 assignments used, quality = 0.81: QD2 LEU 93 + QD PHE 92 OK 71 73 98 100 1.6-4.0 164/2.2=81, 3289=70, 767/440=49, 2.1/3284=45...(13) QD1 LEU 65 + QD PHE 92 OK 33 83 40 99 2.0-5.4 2.1/2402=60, 4286/2.4=50, 2394/3.7=47, 2401/4.5=30...(20) QD1 LEU 65 - QD PHE 392 far 0 83 0 - 4.4-6.9 QD2 LEU 93 - QD PHE 392 far 0 73 0 - 4.5-13.2 Violated in 0 structures by 0.00 A. Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 1 out of 16 assignments used, quality = 0.48: QG1 VAL 88 + QD PHE 92 OK 48 100 50 96 2.5-5.2 2760=42, 4207/2308=31, 1169/4.5=27, 3794/152=23...(15) QD1 LEU 93 - QD PHE 92 poor 16 63 25 - 2.1-5.2 QD2 LEU 118 - QD PHE 92 far 2 99 3 - 3.8-7.7 HB3 LEU 96 - QD PHE 92 far 2 95 3 - 2.9-7.7 HB3 LEU 96 - QD PHE 392 far 2 95 3 - 3.5-13.3 QD1 LEU 118 - QD PHE 92 far 0 71 0 - 4.8-7.0 QD1 LEU 93 - QD PHE 392 far 0 63 0 - 5.3-13.9 QD1 LEU 118 - QD PHE 392 far 0 71 0 - 5.5-13.7 QG1 VAL 88 - QD PHE 392 far 0 100 0 - 5.6-7.4 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 5.8-7.7 QD2 LEU 118 - QD PHE 392 far 0 99 0 - 6.7-13.5 QD1 ILE 100 - QD PHE 392 far 0 65 0 - 7.5-11.3 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 8.1-9.7 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.0-11.2 QD2 LEU 86 - QD PHE 392 far 0 89 0 - 9.8-14.4 QG2 ILE 100 - QD PHE 392 far 0 99 0 - 10.0-13.8 Violated in 10 structures by 0.35 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 poor 16 65 25 - 3.5-5.6 QG1 VAL 119 + QD PHE 392 far 0 65 0 - 5.3-11.2 QD1 LEU 68 + QD PHE 392 far 0 83 0 - 7.7-12.1 QD1 LEU 68 + QD PHE 92 far 0 83 0 - 7.9-10.3 Violated in 13 structures by 0.49 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 2 out of 16 assignments used, quality = 0.86: HB2 PRO 112 + QD PHE 92 OK 80 93 88 98 1.4-5.0 3794/150=46, 4264/4215=37, 2.3/108=35, 1.8/144=34...(16) QB GLN 59 + QD PHE 392 OK 31 68 55 82 1.6-6.8 170/3.8=25, 7.0/4145=22, 159/2.2=17, 881/186=15...(17) HB3 PRO 58 - QD PHE 392 far 10 98 10 - 1.8-9.7 HB3 PRO 58 - QD PHE 92 far 10 98 10 - 3.3-7.6 HB2 PRO 112 - QD PHE 392 far 9 93 10 - 3.8-8.9 QB GLN 59 - QD PHE 92 far 5 68 8 - 4.3-7.4 HG2 PRO 109 - QD PHE 92 far 2 78 3 - 4.4-6.8 HB2 GLN 101 - QD PHE 92 far 2 65 3 - 4.5-9.1 QB GLU 114 - QD PHE 92 far 0 57 0 - 5.1-7.7 QB GLN 105 - QD PHE 92 far 0 97 0 - 5.6-9.5 QB GLU 114 - QD PHE 392 far 0 57 0 - 6.5-13.5 HB2 GLN 101 - QD PHE 392 far 0 65 0 - 7.5-15.1 HG2 PRO 109 - QD PHE 392 far 0 78 0 - 8.2-16.1 HG3 PRO 97 - QD PHE 392 far 0 90 0 - 8.6-15.4 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 9.1-11.5 HG3 PRO 98 - QD PHE 392 far 0 87 0 - 9.9-20.4 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 5.50 A increased from 4.53 A): 1 out of 2 assignments used, quality = 0.81: QD2 LEU 96 + QD PHE 92 OK 81 99 83 100 3.5-6.4 3349/2.2=92, 2.1/148=90, ~165=79, ~3354=72...(12) QD2 LEU 96 - QD PHE 392 far 7 99 8 - 4.7-9.7 Violated in 4 structures by 0.07 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 8 83 10 - 2.7-11.4 HD2 ARG 66 - QE PHE 392 far 0 99 0 - 7.7-14.7 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 7.9-14.2 Violated in 0 structures by 0.00 A. Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 0 out of 2 assignments used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 0 65 0 - 4.9-8.4 HD3 PRO 97 + QE PHE 392 far 0 65 0 - 5.2-12.3 Violated in 20 structures by 2.87 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.72 A increased from 4.20 A): 3 out of 12 assignments used, quality = 0.96: HB2 PRO 58 + QE PHE 92 OK 92 100 93 100 0.9-5.7 168/2.2=94, 2170=88, 2.3/157=86, ~116=53...(21) HG2 GLN 101 + QE PHE 92 OK 26 92 33 88 3.6-7.2 3503/165=54, 3596/3580=42, 3505/3349=39, 3269/3290=23 HG2 GLU 60 + QE PHE 392 OK 25 89 48 59 1.5-8.8 6.3/4146=31, 5.0/869=9, ~2237=9, 1622/1657=9...(8) HB2 PRO 58 - QE PHE 392 far 17 100 18 - 3.1-8.5 HG2 GLU 60 - QE PHE 92 far 2 89 3 - 4.8-10.7 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 5.5-8.1 HG2 GLN 101 - QE PHE 392 far 0 92 0 - 5.8-14.1 QG GLN 105 - QE PHE 92 far 0 97 0 - 6.3-9.5 QG GLN 105 - QE PHE 392 far 0 97 0 - 7.7-17.3 HG2 GLU 114 - QE PHE 392 far 0 100 0 - 8.6-16.2 HB2 PRO 98 - QE PHE 392 far 0 97 0 - 9.5-18.6 HG2 GLU 67 - QE PHE 392 far 0 92 0 - 9.9-16.7 Violated in 1 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 1 out of 16 assignments used, quality = 0.21: HG2 PRO 58 + QE PHE 92 OK 21 87 25 97 1.8-7.1 2.3/2170=49, ~168=46, 2.3/2175=34, ~170=27...(16) HB VAL 119 - QE PHE 92 poor 20 98 20 - 3.9-6.8 HG2 PRO 58 - QE PHE 392 far 11 87 13 - 2.6-8.5 HB2 GLN 64 - QE PHE 392 far 0 100 0 - 5.1-13.9 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 5.1-7.2 QB GLN 107 - QE PHE 92 far 0 83 0 - 6.2-8.4 HB VAL 119 - QE PHE 392 far 0 98 0 - 6.5-12.6 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 6.9-10.3 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 6.9-9.2 HG2 PRO 97 - QE PHE 392 far 0 100 0 - 7.2-14.3 QG GLU 54 - QE PHE 92 far 0 92 0 - 7.4-11.3 HB2 LEU 89 - QE PHE 392 far 0 95 0 - 8.1-14.0 QG GLU 54 - QE PHE 392 far 0 92 0 - 8.1-14.0 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 8.2-12.1 HG3 GLU 114 - QE PHE 392 far 0 98 0 - 8.5-15.6 QB GLN 107 - QE PHE 392 far 0 83 0 - 10.0-16.1 Violated in 20 structures by 1.96 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 poor 20 89 23 - 2.0-5.5 QB ALA 61 + QE PHE 392 far 16 89 18 - 1.8-6.5 HB3 PRO 112 + QE PHE 92 far 15 100 15 - 2.6-6.4 HB2 LEU 93 + QE PHE 392 far 6 83 8 - 2.7-14.7 HB3 GLU 113 + QE PHE 392 far 2 99 3 - 2.4-13.2 HG LEU 118 + QE PHE 92 far 2 73 3 - 3.1-5.9 HB3 GLU 113 + QE PHE 92 far 0 99 0 - 4.0-9.1 HB2 LEU 93 + QE PHE 92 far 0 83 0 - 4.3-6.8 HB3 PRO 109 + QE PHE 92 far 0 73 0 - 4.5-7.3 HG LEU 118 + QE PHE 392 far 0 73 0 - 5.9-14.5 HG LEU 122 + QE PHE 92 far 0 73 0 - 6.8-10.2 HB3 PRO 112 + QE PHE 392 far 0 100 0 - 6.9-10.4 HB3 ARG 103 + QE PHE 92 far 0 99 0 - 8.5-12.6 HB3 PRO 109 + QE PHE 392 far 0 73 0 - 9.4-15.8 Violated in 9 structures by 0.13 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 4 out of 15 assignments used, quality = 0.89: HB3 PRO 58 + QE PHE 92 OK 53 92 58 100 2.4-5.7 2.3/157=66, ~168=52, 1.8/2170=51, 170/2.2=46...(17) HB2 PRO 112 + QE PHE 92 OK 48 99 53 92 2.0-5.4 152/2.2=46, 3752/166=36, 4264/4216=32, ~144=20...(10) QB GLN 59 + QE PHE 392 OK 39 83 55 85 1.4-7.1 170/2.2=32, 152/2.2=18, 7.0/4146=15, 881/187=14...(22) QB GLN 59 + QE PHE 92 OK 28 83 40 85 3.0-6.4 5.4/2170=26, 2.5/111=21, 5.4/2175=20, 5.4/110=17...(16) HB3 PRO 58 - QE PHE 392 far 14 92 15 - 1.7-7.9 HG2 PRO 109 - QE PHE 92 far 2 90 3 - 4.0-7.7 QB GLU 114 - QE PHE 92 far 0 73 0 - 4.7-7.0 HB2 PRO 112 - QE PHE 392 far 0 99 0 - 5.7-9.6 QB GLN 105 - QE PHE 92 far 0 100 0 - 6.3-10.2 HG3 PRO 97 - QE PHE 392 far 0 97 0 - 6.5-14.3 QB GLU 114 - QE PHE 392 far 0 73 0 - 7.0-14.0 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 7.5-10.7 HG3 PRO 98 - QE PHE 392 far 0 96 0 - 7.9-18.9 QB GLN 105 - QE PHE 392 far 0 100 0 - 8.4-17.5 HG2 PRO 109 - QE PHE 392 far 0 90 0 - 8.7-15.5 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 5.28 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.87: QB ALA 95 + QE PHE 92 OK 87 98 90 99 2.0-5.8 5.7/165=55, 1716/5.6=51, 5.7/3349=49, 1728/6.5=35...(16) QB ALA 95 - QE PHE 392 poor 15 98 35 43 1.8-7.2 3310/4146=27, 3311/3349=12, 1726/187=3, 1725/869=2...(6) QG ARG 48 - QE PHE 92 far 0 100 0 - 7.4-11.7 Violated in 4 structures by 0.08 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 6 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 1.3-3.4 176/2.2=70, 1657=54, ~117=45, 2.9/964=40...(22) QG2 THR 56 - QE PHE 392 far 12 83 15 - 1.6-8.4 QB ALA 116 - QE PHE 392 far 11 90 13 - 2.1-7.3 HG3 GLN 91 - QE PHE 392 far 2 90 3 - 3.7-11.1 QG2 THR 56 - QE PHE 92 far 0 83 0 - 4.7-9.1 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.3-8.7 Violated in 1 structures by 0.01 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.99 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.97: QG1 VAL 119 + QE PHE 92 OK 97 100 98 100 1.7-3.9 3973=95, 174/2.2=76, 3319/165=54, 3949/3349=47...(15) QG1 VAL 119 - QE PHE 392 far 2 100 3 - 4.3-10.6 QG2 VAL 88 - QE PHE 92 far 0 90 0 - 6.3-8.1 QG2 VAL 88 - QE PHE 392 far 0 90 0 - 6.9-9.5 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 1 out of 5 assignments used, quality = 0.24: QD2 LEU 93 + QE PHE 92 OK 24 60 45 87 1.8-4.8 149/2.2=35, 3318/165=26, ~3284=25, 3290=22...(11) QD1 LEU 65 - QE PHE 392 far 0 92 0 - 3.8-8.0 QD1 LEU 65 - QE PHE 92 far 0 92 0 - 4.0-6.9 QD2 LEU 93 - QE PHE 392 far 0 60 0 - 4.0-12.6 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.0-11.9 Violated in 10 structures by 0.45 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 96 + QE PHE 92 OK 97 100 98 100 1.5-4.1 3354=64, 2.1/3349=53, 182/2.2=49, 3319/163=47...(21) QD1 LEU 96 - QE PHE 392 far 2 100 3 - 3.4-10.1 Violated in 4 structures by 0.02 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.64: QD2 LEU 62 + QE PHE 92 OK 64 100 65 98 2.3-5.6 2308/2.2=51, 2.1/180=25, 4212/4.4=24, ~2298=23...(23) QD2 LEU 62 - QE PHE 392 far 10 100 10 - 3.1-5.9 Violated in 8 structures by 0.29 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QE PHE 92 OK 92 100 93 100 1.7-5.3 3349=100, 2.1/165=90, 3949/163=71, 183/2.2=54...(17) QD2 LEU 96 - QE PHE 392 far 2 100 3 - 2.8-8.6 Violated in 2 structures by 0.04 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 10 assignments used, quality = 0.57: HB2 PRO 58 + HZ PHE 92 OK 57 100 58 99 2.4-5.1 2.3/116=49, 1.8/170=43, 2170/2.2=39, ~157=33...(15) HG2 GLU 60 - HZ PHE 392 far 16 89 18 - 1.6-11.1 HG2 GLN 101 - HZ PHE 92 far 2 92 3 - 3.3-8.8 HB2 PRO 58 - HZ PHE 392 far 0 100 0 - 5.0-10.0 HG2 GLN 101 - HZ PHE 392 far 0 92 0 - 5.0-16.2 HG2 GLU 114 - HZ PHE 92 far 0 100 0 - 5.9-10.2 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 6.0-12.1 QG GLN 105 - HZ PHE 392 far 0 97 0 - 7.5-19.5 QG GLN 105 - HZ PHE 92 far 0 97 0 - 7.5-11.8 HB2 PRO 98 - HZ PHE 392 far 0 97 0 - 9.8-20.8 Violated in 11 structures by 0.52 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 0 out of 14 assignments used, quality = 0.00: HG2 PRO 58 + HZ PHE 92 poor 20 87 23 - 2.2-7.1 HB VAL 119 + HZ PHE 92 far 7 98 8 - 3.6-6.8 HG2 PRO 58 + HZ PHE 392 far 2 87 3 - 3.6-10.1 HG3 GLU 114 + HZ PHE 92 far 0 98 0 - 5.6-8.7 HB2 GLN 64 + HZ PHE 392 far 0 100 0 - 6.3-16.8 HG2 PRO 97 + HZ PHE 392 far 0 100 0 - 6.7-16.1 HB VAL 119 + HZ PHE 392 far 0 98 0 - 6.8-14.4 QG GLU 54 + HZ PHE 92 far 0 92 0 - 7.2-12.6 QB GLN 107 + HZ PHE 92 far 0 83 0 - 7.2-10.6 HG2 PRO 97 + HZ PHE 92 far 0 100 0 - 7.5-11.3 QG GLU 54 + HZ PHE 392 far 0 92 0 - 8.3-15.5 HB2 LEU 89 + HZ PHE 92 far 0 95 0 - 8.7-11.4 HB2 GLN 64 + HZ PHE 92 far 0 100 0 - 9.2-14.7 HG3 GLU 114 + HZ PHE 392 far 0 98 0 - 9.8-17.9 Violated in 18 structures by 0.53 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 15 assignments used, quality = 0.23: HB3 PRO 58 + HZ PHE 92 OK 23 92 25 99 1.5-5.7 1.8/168=72, 2.3/116=48, 2139/174=33, ~157=32...(14) QB GLN 59 - HZ PHE 392 poor 16 83 40 49 2.5-8.8 159/2.2=13, 2275/4306=13, 152/3.8=10, 2.5/2221=7...(9) QB GLN 59 - HZ PHE 92 far 12 83 15 - 3.0-7.0 HB2 PRO 112 - HZ PHE 92 far 2 99 3 - 3.7-7.5 HB3 PRO 58 - HZ PHE 392 far 0 92 0 - 4.0-9.3 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 5.1-9.9 QB GLU 114 - HZ PHE 92 far 0 73 0 - 5.8-8.4 HG3 PRO 97 - HZ PHE 392 far 0 97 0 - 6.0-15.5 HB2 PRO 112 - HZ PHE 392 far 0 99 0 - 7.2-12.1 QB GLN 105 - HZ PHE 92 far 0 100 0 - 7.3-11.9 HG3 PRO 98 - HZ PHE 392 far 0 96 0 - 8.1-20.9 QB GLU 114 - HZ PHE 392 far 0 73 0 - 8.2-16.2 QB GLN 105 - HZ PHE 392 far 0 100 0 - 8.3-19.8 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.5-12.0 HG2 PRO 109 - HZ PHE 392 far 0 90 0 - 9.1-18.1 Violated in 12 structures by 0.76 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 0 out of 13 assignments used, quality = 0.00: QB ALA 61 + HZ PHE 92 far 16 89 18 - 3.7-7.6 QB ALA 61 + HZ PHE 392 far 13 89 15 - 1.7-7.8 HB2 LEU 93 + HZ PHE 392 far 6 83 8 - 1.9-17.4 HB3 PRO 112 + HZ PHE 92 far 2 100 3 - 4.2-7.9 HB3 GLU 113 + HZ PHE 392 far 2 99 3 - 4.3-15.6 HG LEU 118 + HZ PHE 92 far 0 73 0 - 4.5-6.7 HB2 LEU 93 + HZ PHE 92 far 0 83 0 - 5.0-8.6 HB3 PRO 109 + HZ PHE 92 far 0 73 0 - 5.7-9.8 HB3 GLU 113 + HZ PHE 92 far 0 99 0 - 6.0-10.0 HG LEU 118 + HZ PHE 392 far 0 73 0 - 6.9-16.3 HG LEU 122 + HZ PHE 92 far 0 73 0 - 7.0-10.5 HB3 PRO 112 + HZ PHE 392 far 0 100 0 - 8.9-12.8 HB3 ARG 103 + HZ PHE 92 far 0 99 0 - 9.4-14.1 Violated in 9 structures by 0.16 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.72 A increased from 3.50 A): 1 out of 4 assignments used, quality = 0.90: QG1 VAL 119 + HZ PHE 92 OK 90 100 90 100 1.7-4.1 3972=82, 2.1/181=68, 163/2.2=61, 2.1/3966=46...(11) QG1 VAL 119 - HZ PHE 392 far 0 100 0 - 5.1-12.3 QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 8.3-10.3 QG2 VAL 88 - HZ PHE 392 far 0 90 0 - 9.1-11.5 Violated in 2 structures by 0.02 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.88: QB ALA 116 + HZ PHE 92 OK 88 90 98 99 1.4-3.7 2.1/117=77, 162/2.2=67, 4.6/178=34, 4133=34...(13) QG2 THR 56 - HZ PHE 392 far 12 83 15 - 1.6-10.1 QB ALA 116 - HZ PHE 392 far 7 90 8 - 1.6-8.8 QG2 THR 56 - HZ PHE 92 far 0 83 0 - 4.6-10.1 HG3 GLN 91 - HZ PHE 392 far 0 90 0 - 5.6-13.8 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.2-10.6 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 1 out of 6 assignments used, quality = 0.81: QB ALA 115 + HZ PHE 92 OK 81 100 83 99 1.7-5.4 1688/2.2=82, 1687/3.8=60, 4.6/176=46, 5.0/117=45...(6) HG LEU 62 - HZ PHE 92 far 11 92 13 - 3.9-8.9 QB ALA 55 - HZ PHE 392 far 0 71 0 - 6.3-14.0 QB ALA 115 - HZ PHE 392 far 0 100 0 - 6.4-12.2 HG LEU 62 - HZ PHE 392 far 0 92 0 - 7.0-9.7 QB ALA 55 - HZ PHE 92 far 0 71 0 - 8.6-13.5 Violated in 1 structures by 0.06 A. Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 2 out of 6 assignments used, quality = 0.91: QB ALA 115 + QE PHE 92 OK 85 100 88 98 1.5-3.8 1688=66, 1687/2.2=54, 178/2.2=41, 4.6/162=25...(12) HG LEU 62 + QE PHE 92 OK 36 92 45 86 1.9-6.4 2.1/166=48, 145/2.2=24, ~2308=20, ~147=19...(13) HG LEU 62 - QE PHE 392 far 0 92 0 - 5.3-7.7 QB ALA 115 - QE PHE 392 far 0 100 0 - 5.3-10.6 QB ALA 55 - QE PHE 392 far 0 71 0 - 6.5-12.4 QB ALA 55 - QE PHE 92 far 0 71 0 - 7.9-12.3 Violated in 0 structures by 0.00 A. Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.39: QG2 VAL 119 + HZ PHE 92 OK 39 97 40 100 2.3-5.2 2.1/174=70, 3976=50, 2.1/3966=48, ~163=38...(13) QG2 VAL 119 - HZ PHE 392 far 0 97 0 - 4.5-10.7 HG LEU 65 - HZ PHE 92 far 0 90 0 - 7.1-11.3 HG LEU 65 - HZ PHE 392 far 0 90 0 - 8.3-12.9 Violated in 15 structures by 0.64 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 96 + HZ PHE 92 OK 95 100 95 100 1.6-4.7 165/2.2=90, 3319/174=73, 1754/181=63, 2.1/183=63...(11) QD1 LEU 96 - HZ PHE 392 far 2 100 3 - 4.4-11.7 Violated in 4 structures by 0.06 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 5.23 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + HZ PHE 92 OK 84 93 90 100 1.5-5.6 2.1/182=88, 3349/2.2=83, 3949/174=83, 1753/181=78...(9) QD2 LEU 96 - HZ PHE 392 far 2 93 3 - 3.0-9.9 Violated in 3 structures by 0.02 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 1 out of 8 assignments used, quality = 0.22: HD2 ARG 70 + HH2 TRP 372 OK 22 73 43 69 3.0-7.0 1.8/2602=41, 2601=38, 2599/195=4, 2570/3095=4...(8) HD2 ARG 70 - HH2 TRP 72 poor 10 73 28 51 2.3-8.4 6.1/195=24, 2601=15, 1.8/2602=15, 1783/207=3...(7) HD2 ARG 44 - HH2 TRP 72 far 8 81 10 - 3.6-7.9 HD3 PRO 75 - HH2 TRP 72 far 2 68 3 - 4.4-7.7 QD ARG 74 - HH2 TRP 372 far 0 98 0 - 5.4-12.2 HD3 PRO 75 - HH2 TRP 372 far 0 68 0 - 6.6-8.7 QD ARG 74 - HH2 TRP 72 far 0 98 0 - 6.7-9.1 HD2 ARG 44 - HH2 TRP 372 far 0 81 0 - 7.1-15.6 Violated in 12 structures by 1.23 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 1 out of 8 assignments used, quality = 0.26: HD2 ARG 44 + HZ2 TRP 72 OK 26 83 38 83 2.0-6.3 1.8/186=35, ~1836=31, ~253=29, ~263=24...(8) HD2 ARG 70 - HZ2 TRP 372 far 2 71 3 - 4.0-6.4 HD2 ARG 70 - HZ2 TRP 72 far 2 71 3 - 4.3-10.4 HD2 ARG 44 - HZ2 TRP 372 far 0 83 0 - 6.4-18.0 HD3 PRO 75 - HZ2 TRP 72 far 0 71 0 - 6.7-8.9 QD ARG 74 - HZ2 TRP 72 far 0 99 0 - 7.1-9.4 QD ARG 74 - HZ2 TRP 372 far 0 99 0 - 7.3-13.4 HD3 PRO 75 - HZ2 TRP 372 far 0 71 0 - 7.5-10.5 Violated in 12 structures by 0.90 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.78 A increased from 3.82 A): 2 out of 6 assignments used, quality = 1.00: HD3 ARG 44 + HZ2 TRP 72 OK 99 100 100 99 2.4-5.0 1.8/185=92, 1836/2.8=56, 1833=41, ~263=33...(9) HB2 CYS 69 + HZ2 TRP 72 OK 74 99 75 99 1.6-5.6 1.8/188=95, 200/2.5=66, ~2549=22, 2550=19...(8) HG2 MET 83 - HZ2 TRP 72 far 5 93 5 - 4.8-8.4 HB2 CYS 69 - HZ2 TRP 372 lone 1 99 28 5 1.8-11.7 200/2.5=2 HD3 ARG 44 - HZ2 TRP 372 far 0 100 0 - 5.1-17.2 HG2 MET 83 - HZ2 TRP 372 far 0 93 0 - 9.5-16.0 Violated in 0 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 1 out of 4 assignments used, quality = 0.23: HB3 CYS 69 + HZ2 TRP 72 OK 23 68 48 70 2.1-5.6 ~200=32, 1.8/186=22, ~2550=14, 2549/2.5=14...(9) HB3 CYS 69 - HZ2 TRP 372 far 9 68 13 - 1.9-13.2 QB GLU 90 - HZ2 TRP 72 far 0 97 0 - 4.3-7.8 QB GLU 90 - HZ2 TRP 372 far 0 97 0 - 5.9-16.7 Violated in 8 structures by 0.61 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 5 assignments used, quality = 0.00: HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 6.6-8.4 HB2 LEU 89 + HZ2 TRP 72 far 0 71 0 - 6.7-9.7 HG3 GLU 76 + HZ2 TRP 72 far 0 99 0 - 8.6-15.2 HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 8.7-11.6 HB2 GLN 64 + HZ2 TRP 372 far 0 99 0 - 9.3-14.2 Violated in 20 structures by 2.17 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 3 out of 16 assignments used, quality = 0.72: HB2 LEU 86 + HZ2 TRP 72 OK 38 87 45 98 1.5-7.1 3.1/3081=45, 1.8/191=43, 2.9/138=38, 3.1/193=37...(17) HG LEU 86 + HZ2 TRP 72 OK 35 76 48 98 2.1-6.7 2.1/3081=53, 2.1/193=44, 3.0/191=34, 3.7/138=33...(16) HG LEU 87 + HZ2 TRP 72 OK 31 68 48 95 1.0-6.1 3.7/121=44, 203/2.5=29, ~3090=26, ~3095=18...(17) QB LEU 84 - HZ2 TRP 72 far 10 65 15 - 3.7-7.0 HG LEU 87 - HZ2 TRP 372 far 9 68 13 - 3.4-10.2 HG LEU 86 - HZ2 TRP 372 far 0 76 0 - 4.3-17.1 QB LEU 84 - HZ2 TRP 372 far 0 65 0 - 4.7-8.6 HB2 LEU 86 - HZ2 TRP 372 far 0 87 0 - 5.0-16.9 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 5.2-6.7 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 6.4-9.0 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.2-10.8 HB3 ARG 74 - HZ2 TRP 72 far 0 92 0 - 8.2-10.5 QE MET 83 - HZ2 TRP 372 far 0 98 0 - 8.5-12.2 HB3 ARG 74 - HZ2 TRP 372 far 0 92 0 - 9.1-12.8 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 9.2-12.5 HG2 ARG 78 - HZ2 TRP 72 far 0 93 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 2 out of 9 assignments used, quality = 0.75: HB3 LEU 86 + HZ2 TRP 72 OK 57 100 58 99 1.1-5.7 3.1/3081=44, 2.9/138=38, 3065/198=37, 3.1/193=36...(18) ?HB3 LEU 73 + HZ2 TRP 72 OK 43 84 98 52 2.8-3.6 1781/198=29, 255/2.8=25, 3051/193=5, 853/1935=3 HB3 LEU 86 - HZ2 TRP 372 far 0 100 0 - 4.8-15.8 HB3 LEU 89 - HZ2 TRP 72 far 0 100 0 - 5.9-8.2 HB3 LEU 65 - HZ2 TRP 72 far 0 97 0 - 6.1-11.3 HB3 LEU 65 - HZ2 TRP 372 far 0 97 0 - 6.1-14.7 HB3 LEU 62 - HZ2 TRP 372 far 0 73 0 - 9.5-16.2 HB3 LEU 62 - HZ2 TRP 72 far 0 73 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 3 out of 6 assignments used, quality = 0.91: ?HB3 LEU 73 + HZ2 TRP 72 OK 77 100 95 81 2.8-3.6 204/2.5=39, 1894/198=30, 215/4.3=25, 1895/195=16...(7) QD2 LEU 87 + HZ2 TRP 372 OK 40 100 45 90 2.1-7.2 4227=55, 4228/5.0=31, 3090/2.5=21, 4222/1787=19...(12) QD2 LEU 87 + HZ2 TRP 72 OK 36 100 38 96 1.8-6.3 847/121=46, 3090/2.5=42, 2.1/190=20, 3134/198=18...(17) HG LEU 65 - HZ2 TRP 72 far 0 65 0 - 7.6-12.2 HG LEU 65 - HZ2 TRP 372 far 0 65 0 - 7.9-15.3 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 2 out of 10 assignments used, quality = 0.79: QD2 LEU 86 + HZ2 TRP 72 OK 69 99 70 99 1.6-4.7 2.1/3081=60, 3078=53, 3.1/191=37, 4.0/138=35...(18) ?HB3 LEU 73 + HZ2 TRP 72 OK 31 100 98 32 2.8-3.6 259/2.8=23, 2564/186=12 QG1 VAL 88 - HZ2 TRP 72 far 0 97 0 - 5.1-8.9 QD2 LEU 86 - HZ2 TRP 372 far 0 99 0 - 5.6-12.4 QG1 VAL 88 - HZ2 TRP 372 far 0 97 0 - 6.4-12.5 QG2 VAL 77 - HZ2 TRP 72 far 0 97 0 - 7.2-10.6 QG1 VAL 77 - HZ2 TRP 72 far 0 99 0 - 7.5-10.0 QG2 VAL 77 - HZ2 TRP 372 far 0 97 0 - 8.2-14.0 QG1 VAL 77 - HZ2 TRP 372 far 0 99 0 - 8.8-12.4 Violated in 0 structures by 0.00 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.66: ?HB3 LEU 73 + HZ2 TRP 72 OK 46 92 98 51 2.8-3.6 260/2.8=35, 2650/1853=24 QD1 LEU 86 + HZ2 TRP 72 OK 37 71 53 99 1.7-5.8 2.1/193=48, 3081=47, 3.1/191=35, 4.0/138=34...(18) QD1 LEU 86 - HZ2 TRP 372 far 0 71 0 - 4.5-14.2 Violated in 0 structures by 0.00 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.72: QD1 LEU 73 + HZ2 TRP 72 OK 60 96 63 100 3.1-6.0 2.1/198=78, ~207=46, 206/2.5=44, 3.1/194=41...(26) ?HB3 LEU 73 + HZ2 TRP 72 OK 31 41 100 76 2.8-3.6 261/2.8=38, 210/5.0=21, 206/2.5=21, 217/4.3=16...(8) QD1 LEU 73 - HZ2 TRP 372 poor 19 96 20 - 4.0-8.8 HB3 ARG 44 - HZ2 TRP 72 far 2 100 3 - 4.3-8.5 HB3 ARG 44 - HZ2 TRP 372 far 0 100 0 - 7.4-19.4 QD2 LEU 62 - HZ2 TRP 72 far 0 99 0 - 8.2-13.2 QD2 LEU 62 - HZ2 TRP 372 far 0 99 0 - 9.3-13.9 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + HZ2 TRP 72 OK 91 99 93 100 2.9-4.6 207/2.5=53, 1787=42, 1791/2.8=36, 2.1/195=35...(24) QD2 LEU 73 - HZ2 TRP 372 poor 14 99 23 62 3.3-9.2 4187/3078=22, 3134/4227=14, 207/2.5=11, 4186/3095=8...(10) Violated in 5 structures by 0.07 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 poor 19 97 20 - 3.8-6.0 HG3 ARG 44 + HZ2 TRP 372 far 0 97 0 - 6.8-18.2 Violated in 19 structures by 1.00 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 1 out of 6 assignments used, quality = 0.93: HB2 CYS 69 + HH2 TRP 72 OK 93 99 100 94 2.2-4.2 ~188=51, 2551/195=35, ~213=31, 2550=27...(11) HD3 ARG 44 - HH2 TRP 72 poor 19 100 23 85 3.4-7.0 ~185=48, 186/2.5=32, 1836/5.0=30, ~1838=14...(8) HB2 CYS 69 - HH2 TRP 372 lone 3 99 25 14 2.9-9.3 2563/3095=6, 2551/195=5, 2546/2438=2 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 5.7-8.6 HD3 ARG 44 - HH2 TRP 372 far 0 100 0 - 6.3-14.7 HG2 MET 83 - HH2 TRP 372 far 0 93 0 - 8.1-14.0 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 72 far 0 100 0 - 5.0-9.6 QB GLU 90 + HH2 TRP 372 far 0 100 0 - 6.4-14.5 HG3 GLN 71 + HH2 TRP 372 far 0 65 0 - 7.2-11.6 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 7.3-9.4 Violated in 20 structures by 2.41 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: HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 5.2-9.1 HG3 GLU 67 + HH2 TRP 372 far 0 93 0 - 5.9-10.6 HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 6.9-10.4 HG3 GLU 85 + HH2 TRP 372 far 0 98 0 - 8.0-13.2 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 8.5-10.0 HG3 GLU 67 + HH2 TRP 72 far 0 93 0 - 9.4-11.5 HG3 GLU 76 + HH2 TRP 72 far 0 90 0 - 9.4-14.2 HB2 LEU 89 + HH2 TRP 372 far 0 100 0 - 9.8-14.1 HB2 GLN 64 + HH2 TRP 372 far 0 92 0 - 9.9-12.8 Violated in 20 structures by 1.37 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 4 out of 14 assignments used, quality = 0.85: HG LEU 87 + HH2 TRP 72 OK 66 68 100 97 1.7-3.8 3.7/120=55, 2.1/3090=51, 2.1/205=34, 190/2.5=21...(16) HB2 LEU 86 + HH2 TRP 72 OK 28 87 33 98 2.8-8.9 ~3081=29, ~191=28, 6.1/120=28, 1.8/3072=27...(17) HG LEU 87 + HH2 TRP 372 OK 22 68 40 82 2.7-7.7 ~4227=44, 2.1/3090=26, 2.1/3095=14, 3111/3090=14...(12) QB LEU 84 + HH2 TRP 72 OK 22 65 58 57 2.5-5.3 1782/207=19, 3117/205=13, 3114/3090=10, 2.3/205=7...(12) HG LEU 86 - HH2 TRP 72 poor 19 76 25 - 3.2-8.7 QB LEU 84 - HH2 TRP 372 poor 13 65 20 - 3.1-6.8 HG LEU 86 - HH2 TRP 372 far 2 76 3 - 3.8-14.7 QE MET 83 - HH2 TRP 72 far 0 98 0 - 5.0-6.2 HB2 LEU 86 - HH2 TRP 372 far 0 87 0 - 5.2-14.6 HB3 ARG 74 - HH2 TRP 72 far 0 92 0 - 6.3-10.0 QE MET 83 - HH2 TRP 372 far 0 98 0 - 6.5-10.6 HB3 ARG 74 - HH2 TRP 372 far 0 92 0 - 7.6-11.6 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 8.4-11.0 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 8.5-11.5 Violated in 0 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 = 0.91: ?HB3 LEU 73 + HH2 TRP 72 OK 66 100 98 68 2.5-3.3 192/2.5=35, 215/2.4=27, 1894/207=20, 1895/206=11...(7) QD2 LEU 87 + HH2 TRP 72 OK 55 100 63 89 1.2-4.4 3090=37, 847/120=36, 2.1/205=21, 2.1/203=20...(14) QD2 LEU 87 + HH2 TRP 372 OK 39 100 50 79 1.6-5.1 4227/2.5=43, 4228/4.3=25, 3090=18, 3089/2.4=12...(11) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 7.4-11.3 HG LEU 65 - HH2 TRP 372 far 0 65 0 - 8.3-13.5 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 4 out of 9 assignments used, quality = 0.99: QD1 LEU 87 + HH2 TRP 72 OK 97 100 98 99 1.1-3.5 2.1/3090=47, 4.0/120=46, 3094/4.3=38, 3095=35...(24) ?HB3 LEU 73 + HH2 TRP 72 OK 70 95 98 75 2.5-3.3 209/4.3=32, 216/2.4=24, 1932/207=16, 2563/200=14...(9) QD1 LEU 87 + HH2 TRP 372 OK 32 100 38 87 1.9-7.6 ~4227=39, 2.1/3090=23, 3109/3090=17, 3095=16...(16) QD1 LEU 84 + HH2 TRP 72 OK 22 100 35 64 1.4-5.4 3067/207=34, 2997/206=21, 2.3/203=10, 2567/2602=8...(9) QD1 LEU 84 - HH2 TRP 372 far 5 100 5 - 3.7-7.0 ?HB3 LEU 73 - HH2 TRP 372 far 2 95 3 - 3.9-10.9 QD1 LEU 65 - HH2 TRP 372 far 0 93 0 - 5.5-10.9 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 6.3-8.7 QD2 LEU 89 - HH2 TRP 72 far 0 100 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 3 out of 8 assignments used, quality = 0.88: QD1 LEU 73 + HH2 TRP 72 OK 76 96 80 100 1.8-4.9 2.1/207=68, ~198=44, 217/2.4=44, 195/2.5=42...(26) ?HB3 LEU 73 + HH2 TRP 72 OK 29 41 100 71 2.5-3.3 195/2.5=30, 261/5.0=27, 210/4.3=22, 217/2.4=19 QD1 LEU 73 + HH2 TRP 372 OK 28 96 40 72 1.8-7.1 4280/3090=34, 2.1/207=14, 3115/3095=12, 217/2.4=10...(13) ?HB3 LEU 73 - HH2 TRP 372 far 6 41 15 - 3.9-10.9 HB3 ARG 44 - HH2 TRP 72 far 0 100 0 - 5.5-10.1 QD2 LEU 62 - HH2 TRP 72 far 0 99 0 - 8.0-12.1 HB3 ARG 44 - HH2 TRP 372 far 0 100 0 - 8.1-17.2 QD2 LEU 62 - HH2 TRP 372 far 0 99 0 - 8.2-12.6 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 = 0.96: QD2 LEU 73 + HH2 TRP 72 OK 96 99 98 100 1.7-4.0 198/2.5=60, 218/2.4=52, 2.1/206=36, 3.1/204=30...(29) QD2 LEU 73 - HH2 TRP 372 poor 20 99 28 73 1.6-7.3 4186/3095=19, 3134/3090=17, 4187/3078=15, 2.1/206=13...(14) Violated in 3 structures by 0.02 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 5 assignments used, quality = 0.94: ?HB3 LEU 73 + HE3 TRP 72 OK 94 100 100 94 2.3-3.8 991/136=47, 753/6.3=41, 1895/210=34, 1894/211=33...(8) QD2 LEU 68 - HE3 TRP 72 far 0 90 0 - 5.7-8.5 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 8.3-12.5 QD2 LEU 68 - HE3 TRP 372 far 0 90 0 - 9.2-14.2 Violated in 0 structures by 0.00 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 2 out of 10 assignments used, quality = 0.92: ?HB3 LEU 73 + HE3 TRP 72 OK 90 96 100 94 2.3-3.8 2636/122=45, 2634/4.2=38, 216/2.5=37, 2556/123=23...(11) QD1 LEU 87 + HE3 TRP 72 OK 21 76 30 92 3.5-6.1 3094=35, 3115/210=31, 216/2.5=19, 2.1/3089=19...(13) HG LEU 73 - HE3 TRP 72 poor 15 60 25 - 2.1-5.9 QD1 LEU 84 - HE3 TRP 72 far 9 76 13 - 2.8-6.9 QD1 LEU 84 - HE3 TRP 372 far 8 76 10 - 3.9-7.2 HG LEU 73 - HE3 TRP 372 far 2 60 3 - 4.3-8.6 QD1 LEU 87 - HE3 TRP 372 far 0 76 0 - 5.3-7.8 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.7-10.6 QD1 LEU 65 - HE3 TRP 372 far 0 98 0 - 8.1-13.2 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 7 assignments used, quality = 0.80: QD1 LEU 73 + HE3 TRP 72 OK 72 99 73 100 1.9-4.3 3.1/208=61, 1925=42, 217/2.5=41, 4280/4228=41...(19) ?HB3 LEU 73 + HE3 TRP 72 OK 29 40 100 71 2.3-3.8 261/5.3=23, 195/5.0=19, 217/2.5=18, 206/4.3=15...(10) QD1 LEU 73 - HE3 TRP 372 far 15 99 15 - 3.6-6.8 HB3 ARG 44 - HE3 TRP 72 far 0 99 0 - 5.0-9.0 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.8-14.3 HB3 ARG 44 - HE3 TRP 372 far 0 99 0 - 10.0-18.3 Violated in 0 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 5.33 A increased from 4.26 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 2.5-5.0 3.1/208=86, 218/2.5=76, 2.1/210=68, 207/4.3=60...(19) QD2 LEU 73 + HE3 TRP 372 OK 22 99 28 82 3.6-7.1 4186/3094=37, 3134/4228=30, 1930/1925=15, 218/2.5=13...(11) Violated in 2 structures by 0.01 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: HB2 TRP 72 + HZ3 TRP 72 far 0 100 0 - 5.1-6.0 HB2 TRP 72 + HZ3 TRP 372 far 0 100 0 - 8.3-11.9 Violated in 20 structures by 1.42 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.79 A increased from 4.26 A): 1 out of 2 assignments used, quality = 0.78: HA CYS 69 + HZ3 TRP 72 OK 78 90 90 96 3.3-5.3 123/2.5=77, ~200=37, 2638/6.4=31, 2637/6.4=29...(10) HA CYS 69 - HZ3 TRP 372 far 0 90 0 - 7.7-10.8 Violated in 5 structures by 0.11 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: HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 6.1-6.4 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 6.2-7.5 QB PRO 40 + HZ3 TRP 372 far 0 57 0 - 7.4-13.5 HB3 TRP 72 + HZ3 TRP 372 far 0 100 0 - 8.1-13.1 HD3 ARG 78 + HZ3 TRP 72 far 0 99 0 - 8.4-14.4 Violated in 20 structures by 1.78 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 3 out of 6 assignments used, quality = 0.99: ?HB3 LEU 73 + HZ3 TRP 72 OK 85 100 100 85 1.8-3.5 204/2.4=40, 192/4.3=34, 1894/218=33, 1895/217=23...(8) QD2 LEU 87 + HZ3 TRP 72 OK 80 100 85 94 1.5-4.8 3090/2.4=44, ~3094=35, 3089=27, 2.1/216=19...(13) QD2 LEU 87 + HZ3 TRP 372 OK 55 100 60 92 2.9-5.2 4228/2.5=59, 4227/4.3=42, 3090/2.4=22, 3089=19...(11) ?HB3 LEU 73 - HZ3 TRP 372 far 17 100 18 - 3.6-9.3 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 7.5-11.5 HG LEU 65 - HZ3 TRP 372 far 0 76 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 3 out of 11 assignments used, quality = 0.98: ?HB3 LEU 73 + HZ3 TRP 72 OK 90 96 100 93 1.8-3.5 209/2.5=71, 2636/6.4=28, 2634/6.4=24, 205/2.4=20...(8) QD1 LEU 87 + HZ3 TRP 72 OK 61 76 85 94 1.5-4.5 3094/2.5=45, ~3090=28, 2.1/215=27, 3115/217=26...(14) HG LEU 73 + HZ3 TRP 72 OK 49 60 83 99 2.1-5.4 2.1/218=56, 2.1/217=40, ~207=34, ~208=32...(19) QD1 LEU 84 - HZ3 TRP 72 poor 19 76 50 51 1.9-5.4 3067/218=27, 2997/217=21, ~203=6, 205/2.4=4...(6) ?HB3 LEU 73 - HZ3 TRP 372 far 17 96 18 - 3.6-9.3 HG LEU 73 - HZ3 TRP 372 far 6 60 10 - 1.9-8.1 QD1 LEU 87 - HZ3 TRP 372 far 6 76 8 - 3.7-6.3 QD1 LEU 84 - HZ3 TRP 372 far 4 76 5 - 4.2-6.5 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 6.6-9.1 QD1 LEU 65 - HZ3 TRP 372 far 0 98 0 - 6.7-11.5 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.8-13.0 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 3 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + HZ3 TRP 72 OK 90 100 90 100 1.6-4.0 2.1/218=65, 210/2.5=52, ~207=40, 1925=39...(24) ?HB3 LEU 73 + HZ3 TRP 72 OK 29 40 100 73 1.8-3.5 210/2.5=26, 195/4.3=23, 261/5.9=22, 206/2.4=19...(8) QD1 LEU 73 + HZ3 TRP 372 OK 21 100 38 56 1.6-6.2 4280/3089=18, 206/2.4=14, 2.1/218=11, 1925=9...(8) ?HB3 LEU 73 - HZ3 TRP 372 poor 10 40 25 - 3.6-9.3 HB3 ARG 44 - HZ3 TRP 72 far 0 97 0 - 5.8-10.4 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 8.4-12.8 HB3 ARG 44 - HZ3 TRP 372 far 0 97 0 - 8.6-16.6 QD2 LEU 62 - HZ3 TRP 372 far 0 100 0 - 8.8-13.0 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 = 0.95: QD2 LEU 73 + HZ3 TRP 72 OK 95 100 95 100 1.0-4.3 207/2.4=58, 2.1/217=45, 198/4.3=42, 211/2.5=37...(24) QD2 LEU 73 - HZ3 TRP 372 poor 16 100 30 54 1.8-6.2 207/2.4=12, 2.1/217=10, 1930/1925=9, ~206=9...(9) Violated in 5 structures by 0.09 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 3.0-3.6 3.9=100 HB2 TRP 72 - HD1 TRP 372 far 0 92 0 - 8.6-17.9 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 5 assignments used, quality = 0.95: QB PRO 40 + HD1 TRP 72 OK 79 89 100 89 1.6-2.4 2.2/221=44, 2.2/51=36, 1567=31, 2.2/222=26...(8) HB3 TRP 72 + HD1 TRP 72 OK 78 97 100 80 2.5-2.8 3.9=59, 2633/1651=29, 251/2.6=16, 2641/5.9=15 HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.6-7.2 HD3 ARG 78 - HD1 TRP 72 far 0 85 0 - 7.0-13.6 HA ARG 44 - HD1 TRP 372 far 0 83 0 - 9.5-20.9 Violated in 0 structures by 0.00 A. Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 4.09 A increased from 3.44 A): 1 out of 5 assignments used, quality = 0.67: HG2 PRO 40 + HD1 TRP 72 OK 67 76 95 92 2.1-4.1 2.2/1567=58, 1.8/222=49, 3.8/51=44, 6.4/52=22 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 5.1-7.2 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 5.3-15.5 HB2 LEU 89 - HD1 TRP 72 far 0 73 0 - 8.4-14.6 HB2 PRO 38 - HD1 TRP 72 far 0 76 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 5.12 A increased from 4.10 A): 1 out of 7 assignments used, quality = 0.97: HG3 PRO 40 + HD1 TRP 72 OK 97 99 98 100 3.1-5.0 1.8/221=97, 2.2/1567=85, 3.8/51=67, 6.4/52=37 QB GLU 67 - HD1 TRP 372 lone 0 89 25 1 3.4-13.0 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 7.5-10.2 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 8.0-11.5 QB PRO 75 - HD1 TRP 372 far 0 90 0 - 8.3-11.5 QB GLU 67 - HD1 TRP 72 far 0 89 0 - 9.2-12.6 QB GLU 85 - HD1 TRP 72 far 0 87 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 0 out of 8 assignments used, quality = 0.00: QB ALA 43 + HD1 TRP 72 far 7 95 8 - 3.3-4.9 QG ARG 48 + HD1 TRP 72 far 0 100 0 - 6.7-11.3 QB ALA 43 + HD1 TRP 372 far 0 95 0 - 7.8-16.7 QG ARG 46 + HD1 TRP 72 far 0 71 0 - 8.2-11.4 HG LEU 45 + HD1 TRP 72 far 0 99 0 - 8.3-11.3 QG ARG 46 + HD1 TRP 372 far 0 71 0 - 9.3-23.0 Violated in 20 structures by 1.04 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 86 + HD1 TRP 72 far 14 93 15 - 3.3-7.9 QG2 VAL 77 + HD1 TRP 72 far 0 87 0 - 6.2-10.1 QG1 VAL 77 + HD1 TRP 72 far 0 100 0 - 6.8-9.9 QG1 VAL 88 + HD1 TRP 72 far 0 100 0 - 8.0-12.1 QG1 VAL 77 + HD1 TRP 372 far 0 100 0 - 8.5-12.0 QD2 LEU 86 + HD1 TRP 372 far 0 93 0 - 9.8-14.1 Violated in 14 structures by 0.53 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 - 4.4-7.4 QD1 LEU 86 + HD1 TRP 372 far 0 97 0 - 8.6-15.8 Violated in 20 structures by 0.72 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 44 + HD1 TRP 72 poor 19 97 20 - 3.7-6.9 QD1 LEU 73 + HD1 TRP 72 far 0 73 0 - 5.6-7.1 QD1 LEU 73 + HD1 TRP 372 far 0 73 0 - 7.1-10.6 Violated in 14 structures by 0.40 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 - 5.7-6.9 QD2 LEU 73 + HD1 TRP 372 far 0 99 0 - 6.9-10.7 Violated in 20 structures by 2.02 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 8 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 1.6-3.3 241/2.2=67, 2728/3485=59, 2.3/3429=53, 3414/240=52...(16) HD3 PRO 97 - QE TYR 352 far 10 96 10 - 3.4-9.3 QD ARG 124 - QE TYR 352 far 0 65 0 - 7.0-16.1 HB2 PHE 50 - QE TYR 52 far 0 97 0 - 7.9-12.2 QD ARG 103 - QE TYR 52 far 0 100 0 - 8.2-11.5 QD ARG 124 - QE TYR 52 far 0 65 0 - 8.6-13.8 HB2 PHE 50 - QE TYR 352 far 0 97 0 - 9.6-16.3 QD ARG 103 - QE TYR 352 far 0 100 0 - 9.7-15.1 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 HB2 ASP 120 - QE TYR 352 poor 16 71 23 - 2.3-9.3 QB TYR 52 - QE TYR 352 far 7 100 8 - 3.2-8.0 HB2 ASP 120 - QE TYR 52 far 0 71 0 - 4.7-8.4 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 0 out of 8 assignments used, quality = 0.00: HB2 PRO 58 + QE TYR 52 poor 19 95 20 - 2.1-5.8 HB2 PRO 58 + QE TYR 352 poor 19 95 20 - 3.3-7.3 HG2 GLU 60 + QE TYR 52 far 0 100 0 - 5.5-8.9 HG2 GLU 60 + QE TYR 352 far 0 100 0 - 6.3-10.3 HB2 PRO 98 + QE TYR 352 far 0 99 0 - 7.0-16.6 HB2 PRO 98 + QE TYR 52 far 0 99 0 - 9.1-10.8 QG GLN 105 + QE TYR 52 far 0 99 0 - 9.2-12.5 QG GLN 105 + QE TYR 352 far 0 99 0 - 9.2-16.1 Violated in 12 structures by 0.34 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 1 out of 10 assignments used, quality = 0.54: QG GLU 54 + QE TYR 52 OK 54 93 65 89 1.8-4.4 2190=43, 3.4/2183=37, 2.1/2193=22, 2191/2.2=22...(12) HG2 PRO 58 - QE TYR 52 poor 18 89 20 - 2.9-5.7 HG2 PRO 97 - QE TYR 52 far 12 99 13 - 3.2-4.6 HG2 PRO 58 - QE TYR 352 poor 12 89 25 54 2.0-6.4 2.3/48=14, 4188/4189=12, 2.3/2160=10, 2.3/2173=9...(9) HB VAL 119 - QE TYR 52 far 7 99 8 - 2.5-7.0 HB VAL 119 - QE TYR 352 far 2 99 3 - 1.8-9.4 QG GLU 54 - QE TYR 352 far 2 93 3 - 2.9-8.9 HG2 PRO 97 - QE TYR 352 far 0 99 0 - 4.9-10.7 QG GLU 125 - QE TYR 52 far 0 68 0 - 7.6-13.5 QG GLU 125 - QE TYR 352 far 0 68 0 - 8.9-17.7 Violated in 10 structures by 0.18 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 16 assignments used, quality = 0.34: HB3 PRO 58 + QE TYR 52 OK 34 63 58 94 2.3-4.9 2.3/46=64, 3.0/48=38, ~42=18, 1.8/2168=17...(14) HB3 PRO 97 - QE TYR 52 far 10 96 10 - 3.6-6.2 QB GLU 54 - QE TYR 52 far 9 60 15 - 1.8-5.0 HB3 PRO 97 - QE TYR 352 far 5 96 5 - 3.5-12.0 QB GLU 54 - QE TYR 352 far 2 60 3 - 3.6-10.0 HB3 PRO 58 - QE TYR 352 far 0 63 0 - 3.7-7.0 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 4.4-7.5 HB2 GLN 101 - QE TYR 352 far 0 97 0 - 4.6-12.0 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 5.6-9.4 QB GLU 99 - QE TYR 52 far 0 100 0 - 5.7-7.5 HG3 GLN 101 - QE TYR 352 far 0 99 0 - 6.7-13.9 QB GLU 99 - QE TYR 352 far 0 100 0 - 7.1-12.0 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 7.7-15.6 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.6-15.8 HB2 GLU 125 - QE TYR 352 far 0 96 0 - 9.1-18.3 HB2 GLU 113 - QE TYR 352 far 0 57 0 - 9.3-15.2 Violated in 15 structures by 1.55 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 0 out of 13 assignments used, quality = 0.00: QB ALA 61 + QE TYR 52 far 0 96 0 - 4.4-6.1 QB ALA 61 + QE TYR 352 far 0 96 0 - 5.8-8.7 HG LEU 122 + QE TYR 52 far 0 60 0 - 6.1-11.1 HG LEU 122 + QE TYR 352 far 0 60 0 - 6.6-14.5 HG LEU 118 + QE TYR 352 far 0 60 0 - 7.3-13.1 HG LEU 118 + QE TYR 52 far 0 60 0 - 7.5-11.2 HB2 ARG 124 + QE TYR 352 far 0 99 0 - 7.8-16.1 HB2 ARG 124 + QE TYR 52 far 0 99 0 - 8.6-13.5 HB2 LEU 93 + QE TYR 352 far 0 71 0 - 8.8-15.2 HB3 GLU 113 + QE TYR 352 far 0 95 0 - 8.9-14.4 HB2 LEU 93 + QE TYR 52 far 0 71 0 - 9.4-12.6 HB3 PRO 112 + QE TYR 52 far 0 100 0 - 9.7-12.6 HB3 ARG 103 + QE TYR 52 far 0 97 0 - 9.8-12.2 Violated in 20 structures by 2.04 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 5.28 A increased from 4.23 A): 3 out of 4 assignments used, quality = 0.93: QB ALA 95 + QE TYR 52 OK 76 98 78 100 3.7-6.1 1713/3.9=76, 246/2.2=72, 5.7/240=57, 4166/2068=55...(15) HG12 ILE 100 + QE TYR 52 OK 60 68 88 100 3.3-5.7 2.1/3485=97, ~3486=65, 3469/240=45, ~249=41...(10) QB ALA 95 + QE TYR 352 OK 27 98 28 100 3.4-8.1 4176=98, 4175/2.2=98, 5.7/4182=51, 2059/3.9=19...(7) HG12 ILE 100 - QE TYR 352 far 0 68 0 - 6.0-9.9 Violated in 0 structures by 0.00 A. Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 0 out of 6 assignments used, quality = 0.00: QB ALA 55 - QE TYR 52 far 17 100 18 - 3.7-6.9 QB ALA 55 - QE TYR 352 poor 14 100 23 64 2.4-11.4 2106/47=50, 4151/400=9, 5.2/1769=8, 2113/2183=6...(6) QB ALA 115 - QE TYR 52 far 0 73 0 - 6.8-8.8 QB ALA 115 - QE TYR 352 far 0 73 0 - 7.2-10.4 QB ALA 102 - QE TYR 52 far 0 89 0 - 8.3-9.5 QB ALA 102 - QE TYR 352 far 0 89 0 - 8.5-13.7 Violated in 11 structures by 0.55 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: QG2 THR 56 + QE TYR 52 far 17 100 18 - 2.7-5.8 QG2 THR 56 + QE TYR 352 far 17 100 18 - 3.5-9.3 HG3 GLN 91 + QE TYR 352 far 0 100 0 - 8.7-14.6 HG3 GLN 91 + QE TYR 52 far 0 100 0 - 9.3-12.3 Violated in 12 structures by 0.43 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 16 assignments used, quality = 0.94: QD1 ILE 100 + QE TYR 52 OK 91 97 98 96 1.6-3.2 3485=61, 3472/240=42, 3486/2.2=39, 2728/228=34...(11) HB3 LEU 96 + QE TYR 52 OK 32 60 58 92 1.6-5.0 3.1/240=48, 249/2.2=29, 4.8/228=25, 3.1/239=24...(9) QG2 ILE 100 - QE TYR 52 far 7 98 8 - 3.4-4.7 HB3 LEU 96 - QE TYR 352 far 2 60 3 - 3.7-10.0 QD1 ILE 100 - QE TYR 352 far 0 97 0 - 3.7-6.4 QD2 LEU 122 - QE TYR 52 far 0 76 0 - 3.9-11.0 QD2 LEU 122 - QE TYR 352 far 0 76 0 - 5.1-12.8 QG2 ILE 100 - QE TYR 352 far 0 98 0 - 5.3-8.3 QQG VAL 104 - QE TYR 52 far 0 85 0 - 5.5-7.3 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.7-9.7 QD1 LEU 122 - QE TYR 352 far 0 78 0 - 6.2-12.4 QQG VAL 104 - QE TYR 352 far 0 85 0 - 6.6-9.5 QD2 LEU 118 - QE TYR 352 far 0 73 0 - 7.4-11.9 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 7.9-10.6 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 9.6-11.6 QG1 VAL 88 - QE TYR 352 far 0 90 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.51: QG2 VAL 119 + QE TYR 52 OK 51 98 58 90 2.0-5.4 1753/240=44, 3974=32, 2.1/4240=30, 1754/239=21...(11) QG2 VAL 119 - QE TYR 352 far 10 98 10 - 2.0-6.8 Violated in 16 structures by 0.68 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 5.42 A increased from 4.57 A): 1 out of 2 assignments used, quality = 0.87: QD1 LEU 96 + QE TYR 52 OK 87 100 88 100 3.5-5.7 2.1/240=100, 251/2.2=95, 1754/238=79, ~252=73...(14) QD1 LEU 96 - QE TYR 352 far 12 100 13 - 5.0-8.7 Violated in 2 structures by 0.02 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 2 assignments used, quality = 0.84: QD2 LEU 96 + QE TYR 52 OK 84 100 85 100 1.3-4.2 3346=62, 252/2.2=54, 1753/238=50, 3472/3485=44...(19) QD2 LEU 96 - QE TYR 352 far 10 100 10 - 2.8-6.4 Violated in 3 structures by 0.08 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 4.39 A increased from 3.70 A): 1 out of 7 assignments used, quality = 0.92: HD3 PRO 97 + QD TYR 52 OK 92 99 93 100 2.3-3.9 228/2.2=75, 3421=72, 1.8/3426=55, 2728/3486=55...(15) HD3 PRO 97 - QD TYR 352 far 0 99 0 - 5.4-9.7 HB2 PHE 50 - QD TYR 52 far 0 89 0 - 5.7-10.1 HB2 PHE 50 - QD TYR 352 far 0 89 0 - 8.0-15.2 QD ARG 124 - QD TYR 352 far 0 81 0 - 8.6-17.0 QD ARG 103 - QD TYR 52 far 0 100 0 - 9.3-12.9 QD ARG 103 - QD TYR 352 far 0 100 0 - 9.9-15.3 Violated in 0 structures by 0.00 A. Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 1 out of 4 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.3 2.1=100 QB TYR 52 - QD TYR 352 far 7 100 8 - 2.2-7.7 HB2 ASP 120 - QD TYR 352 far 0 71 0 - 3.8-10.7 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 5.6-9.4 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 0 out of 13 assignments used, quality = 0.00: HG2 PRO 58 + QD TYR 352 poor 19 76 25 - 1.6-6.9 HB VAL 119 + QD TYR 352 far 5 93 5 - 3.2-9.6 QG GLU 54 + QD TYR 52 far 2 83 3 - 3.4-5.1 HG2 PRO 58 + QD TYR 52 far 2 76 3 - 3.6-6.6 HB VAL 119 + QD TYR 52 far 0 93 0 - 4.1-8.0 HG2 PRO 97 + QD TYR 52 far 0 100 0 - 4.3-5.7 QG GLU 54 + QD TYR 352 far 0 83 0 - 4.4-9.9 HG2 PRO 97 + QD TYR 352 far 0 100 0 - 6.9-11.5 HG3 GLU 114 + QD TYR 352 far 0 93 0 - 8.6-14.8 HB2 GLN 64 + QD TYR 52 far 0 100 0 - 8.6-12.0 QB GLN 107 + QD TYR 352 far 0 92 0 - 9.1-15.0 QG GLU 125 + QD TYR 52 far 0 83 0 - 9.2-15.0 QG GLU 125 + QD TYR 352 far 0 83 0 - 9.7-18.5 Violated in 13 structures by 0.23 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 0 out of 13 assignments used, quality = 0.00: QB ALA 61 + QD TYR 52 far 10 96 10 - 2.5-4.6 QB ALA 61 + QD TYR 352 far 0 96 0 - 4.7-7.9 HG LEU 118 + QD TYR 352 far 0 60 0 - 6.3-13.7 HG LEU 122 + QD TYR 352 far 0 60 0 - 6.5-15.2 HB3 GLU 113 + QD TYR 352 far 0 95 0 - 6.9-13.7 HB3 PRO 112 + QD TYR 52 far 0 100 0 - 8.0-11.7 HG LEU 122 + QD TYR 52 far 0 60 0 - 8.1-12.8 HB3 PRO 112 + QD TYR 352 far 0 100 0 - 8.2-12.8 HG LEU 118 + QD TYR 52 far 0 60 0 - 8.6-12.1 HB2 LEU 93 + QD TYR 52 far 0 71 0 - 9.0-11.5 HB2 ARG 124 + QD TYR 352 far 0 99 0 - 9.1-16.9 HB2 LEU 93 + QD TYR 352 far 0 71 0 - 9.3-14.2 HB3 PRO 109 + QD TYR 352 far 0 85 0 - 9.8-15.6 Violated in 20 structures by 0.84 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 2 out of 15 assignments used, quality = 0.53: HB3 PRO 58 + QD TYR 52 OK 40 89 50 91 1.8-4.2 ~46=37, 2.3/42=30, ~48=21, 4178/252=16...(15) HG3 PRO 97 + QD TYR 52 OK 22 99 23 97 3.1-5.2 2.3/241=47, 2.3/3426=31, ~228=30, ~3429=27...(14) HB3 PRO 58 - QD TYR 352 far 9 89 10 - 2.9-6.9 QB GLN 59 - QD TYR 352 lone 3 87 35 9 2.4-7.2 7.1/2161=4, 5.4/42=4 QB GLN 59 - QD TYR 52 far 0 87 0 - 5.4-8.0 HG3 PRO 97 - QD TYR 352 far 0 99 0 - 6.1-11.1 HG3 PRO 98 - QD TYR 352 far 0 97 0 - 7.2-16.9 HB2 LEU 118 - QD TYR 352 far 0 60 0 - 7.3-14.0 HB2 PRO 112 - QD TYR 352 far 0 99 0 - 7.7-11.8 HB2 LEU 118 - QD TYR 52 far 0 60 0 - 7.9-13.0 QB GLU 114 - QD TYR 352 far 0 78 0 - 8.0-14.0 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.5-11.2 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 8.5-10.2 HG2 PRO 109 - QD TYR 352 far 0 93 0 - 9.7-16.1 QG PRO 126 - QD TYR 52 far 0 73 0 - 9.7-17.5 Violated in 11 structures by 0.21 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 4.25 A increased from 3.77 A): 2 out of 3 assignments used, quality = 0.96: QB ALA 95 + QD TYR 52 OK 95 100 95 100 1.8-4.6 1713/2.1=79, 4166/3.7=57, 1727/62=41, 3311/252=32...(20) QB ALA 95 + QD TYR 352 OK 27 100 28 100 1.7-7.1 4175=97, 4176/2.2=69, 3311/4183=33, 2059/2.1=19...(6) QG ARG 48 - QD TYR 52 far 0 98 0 - 9.0-12.4 Violated in 2 structures by 0.01 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 poor 18 90 20 - 2.5-12.0 QB ALA 55 + QD TYR 52 far 9 90 10 - 4.5-6.7 HB3 LEU 118 + QD TYR 352 far 0 89 0 - 8.3-14.8 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.4-9.9 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 9.4-12.9 Violated in 12 structures by 0.74 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.99 A increased from 4.43 A): 2 out of 6 assignments used, quality = 0.94: QG2 THR 56 + QD TYR 52 OK 92 100 93 99 1.6-4.8 1600/1665=67, 1775/150=51, 1769/2.2=47, 2078/2088=45...(12) QG2 THR 56 + QD TYR 352 OK 33 100 35 96 1.8-9.3 3.2/44=85, ~47=54, 1769/2.2=18, 818/63=12...(8) HB3 LEU 62 - QD TYR 52 far 0 68 0 - 6.9-10.7 HG3 GLN 91 - QD TYR 352 far 0 98 0 - 7.3-13.1 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 8.0-10.5 HB3 LEU 62 - QD TYR 352 far 0 68 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.56: QD1 ILE 100 + QD TYR 52 OK 36 87 45 91 2.7-4.6 237/2.2=49, 3486=39, 3472/252=33, 2728/241=31...(9) HB3 LEU 96 + QD TYR 52 OK 32 78 43 96 1.7-5.1 3.1/252=42, 3.1/251=39, 4.8/241=26, ~240=25...(13) QD1 ILE 100 - QD TYR 352 far 0 87 0 - 4.4-7.2 HB3 LEU 96 - QD TYR 352 far 0 78 0 - 4.4-10.0 QG2 ILE 100 - QD TYR 52 far 0 100 0 - 4.8-6.4 QD1 LEU 122 - QD TYR 352 far 0 60 0 - 5.4-13.4 QQG VAL 104 - QD TYR 352 far 0 68 0 - 5.6-9.5 QQG VAL 104 - QD TYR 52 far 0 68 0 - 5.8-7.7 QG2 ILE 100 - QD TYR 352 far 0 100 0 - 6.1-9.0 QD2 LEU 118 - QD TYR 352 far 0 89 0 - 6.8-12.4 QD1 LEU 122 - QD TYR 52 far 0 60 0 - 7.2-11.0 QG1 VAL 88 - QD TYR 52 far 0 98 0 - 8.0-10.8 QG1 VAL 88 - QD TYR 352 far 0 98 0 - 8.5-11.6 QD2 LEU 118 - QD TYR 52 far 0 89 0 - 8.6-11.5 Violated in 1 structures by 0.01 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 352 far 12 98 13 - 1.7-7.5 QG2 VAL 119 + QD TYR 52 far 12 98 13 - 3.5-5.6 HG LEU 65 + QD TYR 52 far 0 100 0 - 8.5-10.8 HG LEU 65 + QD TYR 352 far 0 100 0 - 10.0-13.2 Violated in 14 structures by 0.77 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.30: QD1 LEU 96 + QD TYR 52 OK 30 100 30 100 3.2-5.6 2.1/252=76, ~240=55, 239/2.2=48, ~3346=48...(12) QD1 LEU 96 - QD TYR 352 far 0 100 0 - 4.7-8.1 Violated in 14 structures by 0.40 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 4.18 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QD TYR 52 OK 95 100 95 100 1.8-4.6 240/2.2=83, 2.1/251=69, 3472/3486=49, 3327/241=45...(15) QD2 LEU 96 - QD TYR 352 far 12 100 13 - 3.1-6.1 Violated in 4 structures by 0.04 A. Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 3 assignments used, quality = 0.00: HA CYS 49 + HE1 HIS 351 far 0 100 0 - 6.0-25.4 HA ASP 120 + HE1 HIS 351 far 0 60 0 - 6.2-19.1 HA CYS 49 + HE1 HIS 51 far 0 100 0 - 7.3-10.6 Violated in 20 structures by 4.70 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 51 poor 16 63 25 - 2.6-14.7 HD2 PRO 97 - HE1 HIS 51 poor 12 97 23 57 3.1-11.7 2085/2092=41, 789/7.9=26 HA3 GLY 94 - HE1 HIS 51 far 0 85 0 - 6.4-14.8 HA GLU 54 - HE1 HIS 51 far 0 73 0 - 6.6-9.9 HD3 PRO 58 - HE1 HIS 351 far 0 99 0 - 7.6-15.2 HA GLU 113 - HE1 HIS 351 far 0 98 0 - 8.2-20.8 HA GLU 54 - HE1 HIS 351 far 0 73 0 - 8.9-18.5 HD3 PRO 58 - HE1 HIS 51 far 0 99 0 - 9.7-13.4 HA ARG 48 - HE1 HIS 351 far 0 65 0 - 9.8-24.3 HA LEU 62 - HE1 HIS 51 far 0 68 0 - 9.9-15.2 Violated in 14 structures by 1.69 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 - 7.2-27.1 HB2 CYS 49 + HE1 HIS 51 far 0 95 0 - 7.3-11.6 Violated in 20 structures by 5.32 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 5.41 A increased from 4.56 A): 1 out of 4 assignments used, quality = 0.81: HB3 HIS 51 + HE1 HIS 51 OK 81 81 100 100 4.7-5.3 5.3=100 HB3 HIS 51 - HE1 HIS 351 lone 2 81 25 11 3.5-20.0 2043/2092=8, 651/6.4=2 HB3 CYS 49 - HE1 HIS 351 far 0 96 0 - 8.0-27.5 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 8.6-12.3 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 4.35 A increased from 3.86 A): 1 out of 5 assignments used, quality = 0.79: QG GLU 53 + HE1 HIS 51 OK 79 90 100 88 2.8-4.3 2092=64, 2089/4.2=45, 2043/5.3=20, 2086/5.3=20 QG GLU 53 - HE1 HIS 351 far 14 90 15 - 3.6-19.0 HG2 PRO 98 - HE1 HIS 51 far 0 85 0 - 5.3-17.0 HG3 PRO 58 - HE1 HIS 351 far 0 65 0 - 7.2-16.3 HB3 GLN 64 - HE1 HIS 51 far 0 63 0 - 8.8-15.2 Violated in 0 structures by 0.00 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 0 out of 10 assignments used, quality = 0.00: HB2 GLU 53 + HE1 HIS 51 poor 16 78 20 - 2.9-5.7 HB3 PRO 98 + HE1 HIS 51 far 0 99 0 - 5.3-18.4 HB2 GLU 53 + HE1 HIS 351 far 0 78 0 - 5.4-22.3 QB GLU 54 + HE1 HIS 51 far 0 78 0 - 5.8-9.4 HB3 GLU 60 + HE1 HIS 51 far 0 98 0 - 6.5-14.8 HB3 GLU 60 + HE1 HIS 351 far 0 98 0 - 7.6-13.9 QB GLU 54 + HE1 HIS 351 far 0 78 0 - 7.7-18.6 HB3 PRO 126 + HE1 HIS 51 far 0 93 0 - 8.6-27.4 QB ARG 123 + HE1 HIS 351 far 0 78 0 - 8.6-17.7 HB2 GLU 113 + HE1 HIS 351 far 0 81 0 - 9.1-23.4 Violated in 19 structures by 0.69 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 0 out of 3 assignments used, quality = 0.00: HB3 GLU 53 + HE1 HIS 51 far 12 99 13 - 2.9-6.8 HB3 GLU 53 + HE1 HIS 351 far 2 99 3 - 4.4-21.2 QB ARG 48 + HE1 HIS 351 far 0 100 0 - 8.7-24.0 Violated in 18 structures by 1.28 A. Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.69 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.5 4.4=100 HB2 PHE 50 - QE PHE 350 far 11 63 18 - 3.1-14.7 HB2 PHE 47 - QE PHE 50 far 2 93 3 - 5.0-8.9 HB2 PHE 47 - QE PHE 350 far 0 93 0 - 5.6-14.9 Violated in 0 structures by 0.00 A. Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 5.06 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.78: QB TYR 52 + QE PHE 50 OK 78 87 90 100 1.8-5.0 2065=72, 1602/266=64, 2059/4164=62, 2.5/2071=56...(11) QB TYR 52 - QE PHE 350 poor 20 87 28 83 3.8-9.8 1713/4164=57, 2059/1723=54, 2065=11, 90/2071=3 Violated in 0 structures by 0.00 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 far 17 100 18 - 2.0-14.9 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 6.6-12.8 HB2 CYS 69 - QE PHE 350 far 0 89 0 - 7.7-14.6 HD3 ARG 44 - QE PHE 50 far 0 97 0 - 8.7-14.4 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 13 assignments used, quality = 0.62: HB2 GLN 64 + QE PHE 50 OK 62 99 68 92 1.7-5.0 2330/71=42, 275/2.2=41, 1.8/265=35, ~276=32...(11) HG2 PRO 58 - QE PHE 350 far 0 60 0 - 4.5-10.8 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 5.2-10.0 HG3 GLU 114 - QE PHE 350 far 0 83 0 - 5.3-16.4 HB2 LEU 89 - QE PHE 350 far 0 73 0 - 5.5-13.5 HB2 GLN 64 - QE PHE 350 far 0 99 0 - 5.8-14.1 HB VAL 119 - QE PHE 350 far 0 83 0 - 6.0-13.9 HB VAL 119 - QE PHE 50 far 0 83 0 - 7.9-12.9 QG GLU 54 - QE PHE 50 far 0 68 0 - 8.2-11.5 QB GLN 107 - QE PHE 350 far 0 98 0 - 8.7-17.0 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 8.8-12.6 HG2 PRO 97 - QE PHE 350 far 0 99 0 - 9.6-16.5 QG GLU 54 - QE PHE 350 far 0 68 0 - 9.7-15.3 Violated in 7 structures by 0.14 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 4.75 A increased from 3.80 A): 2 out of 14 assignments used, quality = 0.89: HB3 GLN 64 + QE PHE 50 OK 83 98 85 100 2.2-5.0 1.8/264=96, 276/2.2=57, ~275=50, 7.0/272=26...(11) HB2 GLU 60 + QE PHE 50 OK 37 73 55 93 2.3-7.6 3.0/4131=57, 5.6/266=49, 5.9/71=43, 7.5/78=23 HB2 GLU 60 - QE PHE 350 poor 17 73 23 - 2.0-11.2 QG GLU 53 - QE PHE 50 far 15 100 15 - 2.8-6.9 HB2 LEU 68 - QE PHE 50 far 5 95 5 - 3.9-9.6 QG GLU 53 - QE PHE 350 far 2 100 3 - 4.7-14.6 HB3 GLN 64 - QE PHE 350 far 0 98 0 - 5.6-14.5 QB GLU 85 - QE PHE 350 far 0 65 0 - 6.0-14.6 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.0-10.2 QB GLU 67 - QE PHE 350 far 0 63 0 - 6.2-13.8 HB2 LEU 118 - QE PHE 350 far 0 60 0 - 6.5-16.9 HB2 LEU 68 - QE PHE 350 far 0 95 0 - 8.3-15.7 QB GLN 71 - QE PHE 50 far 0 98 0 - 8.4-14.2 QG GLU 90 - QE PHE 350 far 0 97 0 - 9.0-13.3 Violated in 0 structures by 0.00 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 13 assignments used, quality = 0.73: QB ALA 61 + QE PHE 50 OK 73 96 78 98 1.4-3.2 2.1/71=57, 1667=56, 277/2.2=55, 3.6/78=28...(12) HB3 PRO 112 - QE PHE 350 far 5 100 5 - 3.0-11.3 QB ALA 61 - QE PHE 350 far 5 96 5 - 3.5-8.8 QB ARG 46 - QE PHE 50 far 0 85 0 - 3.7-10.7 HB3 GLU 113 - QE PHE 350 far 0 95 0 - 3.7-13.9 HG LEU 118 - QE PHE 350 far 0 60 0 - 5.5-15.7 HB3 PRO 109 - QE PHE 350 far 0 85 0 - 6.8-16.4 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 7.0-9.8 HB3 GLU 113 - QE PHE 50 far 0 95 0 - 7.6-14.5 QB ARG 46 - QE PHE 350 far 0 85 0 - 8.4-17.5 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 8.8-11.9 HB2 LEU 93 - QE PHE 350 far 0 71 0 - 9.1-13.5 HG LEU 122 - QE PHE 350 far 0 60 0 - 9.6-18.1 Violated in 10 structures by 0.30 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 2 out of 9 assignments used, quality = 0.63: QB ALA 95 + QE PHE 50 OK 52 100 53 100 2.0-5.1 1723=89, 278/2.2=86, 1711/272=36, 1714/4.4=33...(15) QB ALA 95 + QE PHE 350 OK 22 100 23 99 2.1-8.0 4164=92, 4165/2.2=87, 2059/2065=7, 1713/262=5 QG ARG 66 - QE PHE 50 far 0 71 0 - 4.4-9.1 QG ARG 48 - QE PHE 350 far 0 100 0 - 4.8-15.2 QG ARG 66 - QE PHE 350 far 0 71 0 - 5.1-10.0 QG ARG 48 - QE PHE 50 far 0 100 0 - 5.1-10.0 QB ALA 43 - QE PHE 50 far 0 99 0 - 6.7-12.8 HG LEU 45 - QE PHE 50 far 0 100 0 - 7.9-15.1 QB ALA 43 - QE PHE 350 far 0 99 0 - 10.0-16.5 Violated in 9 structures by 0.32 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: QB ALA 55 + QE PHE 350 far 0 98 0 - 6.1-16.3 QB ALA 55 + QE PHE 50 far 0 98 0 - 6.5-10.3 HB3 LEU 118 + QE PHE 350 far 0 73 0 - 7.9-17.6 QB ALA 42 + QE PHE 50 far 0 100 0 - 9.8-14.9 Violated in 20 structures by 3.55 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 1 out of 2 assignments used, quality = 0.23: QD1 LEU 68 + QE PHE 50 OK 23 100 25 94 1.9-6.9 279/2.2=86, 2009/4.4=34, 2013/4.4=27, 2464/265=7 QD1 LEU 68 - QE PHE 350 far 0 100 0 - 6.4-13.0 Violated in 18 structures by 1.53 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 5.07 A increased from 4.06 A): 1 out of 8 assignments used, quality = 0.87: HG LEU 65 + QE PHE 50 OK 87 100 88 100 2.2-5.5 283/2.2=99, 2.1/272=83, ~281=76, ~284=73...(12) QD2 LEU 68 - QE PHE 50 far 7 99 8 - 4.1-9.2 HG LEU 65 - QE PHE 350 far 2 100 3 - 5.2-11.0 QG2 VAL 119 - QE PHE 350 far 2 98 3 - 5.0-10.4 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 6.9-10.2 QD2 LEU 87 - QE PHE 50 far 0 68 0 - 7.1-11.5 QD2 LEU 87 - QE PHE 350 far 0 68 0 - 7.9-11.0 QD2 LEU 68 - QE PHE 350 far 0 99 0 - 8.7-15.1 Violated in 1 structures by 0.02 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 4.99 A increased from 3.99 A): 1 out of 9 assignments used, quality = 0.95: QD1 LEU 65 + QE PHE 50 OK 95 100 95 100 2.4-5.0 284/2.2=98, 2.1/272=82, ~281=75, 2.1/270=75...(14) QD1 LEU 65 - QE PHE 350 poor 19 100 25 76 3.7-8.4 4168/4164=71, 2.1/272=10, 1598/1667=8 QD2 LEU 89 - QE PHE 350 far 0 85 0 - 5.8-11.5 QD1 LEU 87 - QE PHE 350 far 0 89 0 - 6.9-12.1 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 7.1-11.9 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 8.2-12.2 QD2 LEU 89 - QE PHE 50 far 0 85 0 - 8.5-10.8 QD2 LEU 45 - QE PHE 350 far 0 65 0 - 8.7-17.5 QD1 LEU 84 - QE PHE 350 far 0 89 0 - 10.0-13.9 Violated in 2 structures by 0.00 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 65 + QE PHE 50 OK 97 100 98 100 1.6-4.4 281/2.2=87, ~283=51, ~284=51, 2.1/270=50...(19) QD2 LEU 65 - QE PHE 350 poor 12 100 23 55 3.3-8.6 1711/4164=51, 2.1/271=9 HG2 ARG 44 - QE PHE 50 far 0 100 0 - 8.5-13.8 HG2 ARG 44 - QE PHE 350 far 0 100 0 - 8.9-17.4 Violated in 1 structures by 0.02 A. Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 1 out of 5 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.7 2.5=100 HB2 PHE 47 - QD PHE 50 far 5 99 5 - 3.4-7.3 HB2 PHE 50 - QD PHE 350 far 0 81 0 - 4.6-15.3 HB2 PHE 47 - QD PHE 350 far 0 99 0 - 6.4-16.0 QD ARG 46 - QD PHE 50 far 0 68 0 - 6.7-10.9 Violated in 0 structures by 0.00 A. Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.6 2.5=100 HB3 PHE 50 - QD PHE 350 far 0 89 0 - 4.3-15.5 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.4-11.2 HD3 ARG 44 - QD PHE 50 far 0 76 0 - 8.2-12.5 HB2 CYS 69 - QD PHE 350 far 0 57 0 - 8.8-14.2 Violated in 0 structures by 0.00 A. Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 5.13 A increased from 4.10 A): 1 out of 15 assignments used, quality = 0.90: HB2 GLN 64 + QD PHE 50 OK 90 100 90 100 1.6-5.8 264/2.2=95, 1.8/276=70, 786/4.5=51, ~265=44...(14) HB2 GLN 64 - QD PHE 350 far 5 100 5 - 4.0-13.8 HG2 PRO 58 - QD PHE 350 far 0 76 0 - 6.2-11.6 HG3 GLU 114 - QD PHE 350 far 0 93 0 - 6.4-17.2 HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.2-9.7 HB2 LEU 89 - QD PHE 350 far 0 87 0 - 7.2-14.6 HG2 PRO 58 - QD PHE 50 far 0 76 0 - 7.3-11.1 HB VAL 119 - QD PHE 350 far 0 93 0 - 7.5-15.2 HG2 PRO 97 - QD PHE 50 far 0 100 0 - 8.6-12.4 QG GLU 54 - QD PHE 50 far 0 83 0 - 8.7-11.4 HG3 GLU 67 - QD PHE 350 far 0 57 0 - 8.8-16.6 HB VAL 119 - QD PHE 50 far 0 93 0 - 9.1-13.3 HB2 LEU 89 - QD PHE 50 far 0 87 0 - 9.5-11.7 QB GLN 107 - QD PHE 350 far 0 92 0 - 9.8-18.2 HG3 GLU 85 - QD PHE 350 far 0 71 0 - 10.0-17.9 Violated in 3 structures by 0.07 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 1 out of 18 assignments used, quality = 0.35: HB3 GLN 64 + QD PHE 50 OK 35 100 38 93 3.2-5.2 ~264=47, 1.8/275=44, 265/2.2=30, 2464/279=20...(11) HB2 GLU 60 - QD PHE 50 poor 14 97 23 65 2.0-9.7 ~4131=31, 5.6/277=29, 265/2.2=14, 4.1/869=11 HB2 GLU 60 - QD PHE 350 far 12 97 13 - 3.1-10.7 QB GLN 59 - QD PHE 350 far 10 65 15 - 1.6-6.8 QG GLU 53 - QD PHE 50 far 5 90 5 - 3.5-7.1 HB3 GLN 64 - QD PHE 350 far 2 100 3 - 3.6-14.3 HB2 LEU 68 - QD PHE 50 far 0 68 0 - 5.2-8.0 QG GLU 53 - QD PHE 350 far 0 90 0 - 5.4-14.9 QB GLN 59 - QD PHE 50 far 0 65 0 - 5.5-10.3 QB GLU 114 - QD PHE 350 far 0 76 0 - 5.8-15.4 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.0-10.1 QB GLU 67 - QD PHE 350 far 0 92 0 - 6.6-13.3 QB GLU 85 - QD PHE 350 far 0 93 0 - 6.7-14.5 HB2 LEU 118 - QD PHE 350 far 0 90 0 - 7.5-17.9 QG GLU 90 - QD PHE 350 far 0 100 0 - 9.2-14.4 QG GLU 90 - QD PHE 50 far 0 100 0 - 9.2-11.7 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.4-13.6 HB2 LEU 68 - QD PHE 350 far 0 68 0 - 9.9-16.8 Violated in 14 structures by 0.35 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 1 out of 11 assignments used, quality = 0.90: QB ALA 61 + QD PHE 50 OK 90 96 95 99 1.8-4.0 266/2.2=76, 1666=47, ~71=39, 4144/283=38...(16) HB3 GLU 113 - QD PHE 350 far 7 95 8 - 3.1-14.2 HB3 PRO 112 - QD PHE 350 far 0 100 0 - 4.1-11.8 QB ARG 46 - QD PHE 50 far 0 85 0 - 4.3-9.0 QB ALA 61 - QD PHE 350 far 0 96 0 - 5.0-9.8 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 6.7-9.8 HG LEU 118 - QD PHE 350 far 0 60 0 - 7.0-16.6 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 7.8-10.3 HB3 GLU 113 - QD PHE 50 far 0 95 0 - 8.2-14.7 HB3 PRO 109 - QD PHE 350 far 0 85 0 - 8.4-17.3 QB ARG 46 - QD PHE 350 far 0 85 0 - 9.8-18.0 Violated in 3 structures by 0.03 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 1 out of 7 assignments used, quality = 0.32: QB ALA 95 + QD PHE 50 OK 32 97 35 95 1.3-4.4 1722=52, 1723/2.2=40, 1711/281=28, 1714/2.5=25...(15) QB ALA 95 - QD PHE 350 far 0 97 0 - 3.4-9.2 QG ARG 48 - QD PHE 350 far 0 100 0 - 4.7-16.3 QG ARG 48 - QD PHE 50 far 0 100 0 - 5.2-8.0 QG ARG 46 - QD PHE 50 far 0 71 0 - 5.7-10.5 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.4-11.2 HG LEU 45 - QD PHE 50 far 0 99 0 - 7.7-12.9 Violated in 8 structures by 0.37 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 1 out of 2 assignments used, quality = 0.22: QD1 LEU 68 + QD PHE 50 OK 22 100 25 90 2.8-5.4 2510=64, 269/2.2=44, 2009/2.5=28, 2013/2.5=19...(6) QD1 LEU 68 - QD PHE 350 far 0 100 0 - 7.1-13.1 Violated in 19 structures by 1.33 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.90: QD2 LEU 65 + QD PHE 50 OK 90 100 90 100 1.4-3.8 2403=65, 2.1/283=61, 2.1/284=60, 272/2.2=41...(19) QD2 LEU 65 - QD PHE 350 far 0 100 0 - 4.7-9.1 HG2 ARG 44 - QD PHE 50 far 0 100 0 - 8.9-12.0 HG2 ARG 44 - QD PHE 350 far 0 100 0 - 9.4-18.2 Violated in 2 structures by 0.06 A. Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.32: HG LEU 65 + QD PHE 50 OK 32 100 33 99 2.2-4.5 2.1/281=70, 2.1/284=65, 4144/277=33, 270/2.2=32...(15) QD2 LEU 68 - QD PHE 50 far 0 99 0 - 5.0-7.8 HG LEU 65 - QD PHE 350 far 0 100 0 - 5.8-11.4 QG2 VAL 119 - QD PHE 350 far 0 98 0 - 6.7-11.4 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 7.3-10.8 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 7.7-10.3 QD2 LEU 87 - QD PHE 350 far 0 68 0 - 8.4-10.7 QD2 LEU 68 - QD PHE 350 far 0 99 0 - 8.7-15.2 Violated in 15 structures by 0.36 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 9 assignments used, quality = 0.37: QD1 LEU 65 + QD PHE 50 OK 37 100 38 100 1.4-4.2 2.1/281=74, 2.1/283=69, 2396=44, 271/2.2=30...(17) QD1 LEU 65 - QD PHE 350 far 0 100 0 - 5.5-8.4 QD2 LEU 89 - QD PHE 350 far 0 85 0 - 6.7-12.7 QD2 LEU 45 - QD PHE 50 far 0 65 0 - 6.7-10.1 QD1 LEU 87 - QD PHE 350 far 0 89 0 - 7.2-11.7 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 7.7-11.4 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 7.8-10.2 QD2 LEU 45 - QD PHE 350 far 0 65 0 - 9.1-18.6 QD1 LEU 84 - QD PHE 350 far 0 89 0 - 9.7-14.2 Violated in 12 structures by 0.20 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 0 out of 7 assignments used, quality = 0.00: HD2 ARG 66 + HZ PHE 347 poor 17 87 20 - 2.2-9.4 HA CYS 69 + HZ PHE 47 far 15 98 15 - 4.6-6.2 HB2 PHE 92 + HZ PHE 47 far 0 100 0 - 5.7-9.0 HD2 ARG 66 + HZ PHE 47 far 0 87 0 - 7.1-10.6 HA CYS 69 + HZ PHE 347 far 0 98 0 - 7.8-15.5 HB2 PHE 92 + HZ PHE 347 far 0 100 0 - 8.6-15.6 HB2 CYS 49 + HZ PHE 47 far 0 68 0 - 9.5-11.0 Violated in 10 structures by 0.20 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 - 6.1-13.0 HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 6.8-10.2 Violated in 20 structures by 3.07 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.85 A increased from 3.62 A): 1 out of 5 assignments used, quality = 0.80: QB GLN 91 + HZ PHE 47 OK 80 93 90 95 1.6-3.6 2.5/87=52, 3.3/85=44, 3217/291=30, 314/2.2=29...(8) HB3 LEU 87 - HZ PHE 47 far 17 98 18 - 3.0-6.1 QB GLN 91 - HZ PHE 347 far 0 93 0 - 5.2-13.9 HB3 LEU 87 - HZ PHE 347 far 0 98 0 - 5.4-11.8 Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 0 out of 6 assignments used, quality = 0.00: HB VAL 88 + HZ PHE 47 far 15 85 18 - 3.5-6.6 HB VAL 88 + HZ PHE 347 far 8 85 10 - 3.8-11.4 HB2 LEU 87 + HZ PHE 47 far 2 92 3 - 4.2-6.4 HB2 LEU 87 + HZ PHE 347 far 0 92 0 - 5.6-12.4 HG2 GLU 41 + HZ PHE 47 far 0 68 0 - 8.2-12.9 HG3 GLU 60 + HZ PHE 347 far 0 96 0 - 8.3-14.2 Violated in 16 structures by 0.38 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.32: QD2 LEU 65 + HZ PHE 47 OK 32 100 33 100 1.8-6.5 2.1/292=75, 2405/2.2=56, 303/3.8=51, ~317=50...(16) HG2 ARG 44 - HZ PHE 47 poor 20 100 20 - 1.5-7.0 QD2 LEU 65 - HZ PHE 347 far 7 100 8 - 3.3-10.9 HG2 ARG 44 - HZ PHE 347 far 0 100 0 - 9.2-18.4 Violated in 19 structures by 1.20 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.51: QD1 LEU 65 + HZ PHE 47 OK 51 98 53 100 1.6-5.3 2397/2.2=68, 2.1/291=68, ~317=46, 304/3.8=38...(15) QD1 LEU 65 - HZ PHE 347 far 17 98 18 - 1.6-10.6 QD1 LEU 87 - HZ PHE 47 far 2 76 3 - 4.3-6.8 QD1 LEU 87 - HZ PHE 347 far 0 76 0 - 5.1-9.7 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 5.6-7.7 QD1 LEU 84 - HZ PHE 347 far 0 76 0 - 7.7-10.2 HG LEU 73 - HZ PHE 47 far 0 60 0 - 8.1-12.2 QD2 LEU 89 - HZ PHE 347 far 0 71 0 - 8.3-13.9 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 8.3-10.1 Violated in 16 structures by 0.82 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + HZ PHE 347 far 8 76 10 - 3.3-9.9 QG1 VAL 88 + HZ PHE 47 far 0 76 0 - 4.1-5.9 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 6.5-9.9 Violated in 17 structures by 0.69 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 14 92 15 - 3.5-5.7 QG2 VAL 88 - HZ PHE 347 lone 1 92 25 6 1.9-7.8 3164/2.2=6 Violated in 9 structures by 0.26 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 5.30 A increased from 4.24 A): 1 out of 9 assignments used, quality = 0.55: HG3 GLN 91 + HZ PHE 47 OK 55 63 88 100 2.8-6.1 2.5/288=95, 3.9/87=72, 1155/85=59, 3216/291=43...(6) HB3 LEU 89 - HZ PHE 47 poor 18 68 30 86 5.0-7.5 5.8/88=53, 7.5/321=29, 8.0/85=27, 8.5/288=24...(6) HB3 LEU 62 - HZ PHE 347 far 15 99 15 - 3.4-12.7 HG3 GLN 91 - HZ PHE 347 far 2 63 3 - 5.4-14.2 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 6.9-10.4 HB3 LEU 89 - HZ PHE 347 far 0 68 0 - 8.5-14.5 QG2 THR 56 - HZ PHE 347 far 0 73 0 - 9.6-14.8 QG2 THR 56 - HZ PHE 47 far 0 73 0 - 10.0-14.9 Violated in 2 structures by 0.05 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 0 out of 11 assignments used, quality = 0.00: QB ARG 48 + HZ PHE 47 far 0 85 0 - 4.7-7.0 HG LEU 87 + HZ PHE 47 far 0 99 0 - 4.9-7.7 HG LEU 87 + HZ PHE 347 far 0 99 0 - 5.5-10.7 HB3 GLU 41 + HZ PHE 47 far 0 99 0 - 6.1-11.0 HG LEU 86 + HZ PHE 47 far 0 100 0 - 6.2-9.8 HG3 PRO 112 + HZ PHE 347 far 0 83 0 - 7.0-13.5 HG LEU 84 + HZ PHE 47 far 0 89 0 - 8.1-12.1 HG3 PRO 112 + HZ PHE 47 far 0 83 0 - 8.1-11.8 HG LEU 84 + HZ PHE 347 far 0 89 0 - 8.6-13.2 QB ARG 48 + HZ PHE 347 far 0 85 0 - 9.2-17.9 QE MET 83 + HZ PHE 47 far 0 63 0 - 9.6-11.7 Violated in 20 structures by 1.20 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 5 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.7 2.4=100 HB2 PHE 50 - QD PHE 47 far 4 81 5 - 2.8-7.8 HB2 PHE 47 - QD PHE 347 far 0 99 0 - 5.2-15.1 QD ARG 46 - QD PHE 47 far 0 68 0 - 5.5-6.8 HB2 PHE 50 - QD PHE 347 far 0 81 0 - 7.8-16.0 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 7 97 8 - 2.9-11.0 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 4.1-8.3 HB3 PHE 47 - QD PHE 347 far 0 93 0 - 5.6-16.1 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.0-8.7 HB3 PHE 92 - QD PHE 347 far 0 100 0 - 8.7-13.7 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 9.0-11.1 Violated in 20 structures by 5.93 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 2 assignments used, quality = 0.00: HG2 PRO 112 + QD PHE 347 far 0 100 0 - 4.5-11.1 HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.4-10.5 Violated in 20 structures by 4.07 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 11 assignments used, quality = 0.94: HB2 LEU 68 + QD PHE 47 OK 94 99 95 99 1.5-3.8 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=38...(14) HB3 GLN 64 - QD PHE 347 far 5 63 8 - 3.6-14.2 HB3 GLN 64 - QD PHE 47 far 3 63 5 - 3.1-7.4 QG GLU 90 - QD PHE 47 far 0 60 0 - 5.1-8.2 QB GLN 71 - QD PHE 47 far 0 63 0 - 5.4-9.0 HB2 LEU 68 - QD PHE 347 far 0 99 0 - 5.6-15.1 QG GLU 90 - QD PHE 347 far 0 60 0 - 7.4-14.7 HG3 GLU 41 - QD PHE 47 far 0 68 0 - 9.0-10.6 QB GLN 71 - QD PHE 347 far 0 63 0 - 9.2-14.7 QG GLU 53 - QD PHE 47 far 0 90 0 - 9.7-13.8 HG3 MET 83 - QD PHE 47 far 0 85 0 - 9.8-14.2 Violated in 1 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 10 assignments used, quality = 0.92: HB3 LEU 65 + QD PHE 47 OK 92 97 95 100 1.1-4.0 315/2.2=77, 3.0/102=64, 3.1/303=60, 3.1/304=49...(18) HB3 LEU 65 - QD PHE 347 far 0 97 0 - 4.9-12.8 HB3 LEU 62 - QD PHE 347 far 0 71 0 - 5.1-11.1 HB3 LEU 86 - QD PHE 47 far 0 100 0 - 5.1-11.2 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 5.9-8.7 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 7.8-9.5 HB3 LEU 89 - QD PHE 347 far 0 99 0 - 8.6-13.0 HB3 LEU 86 - QD PHE 347 far 0 100 0 - 8.8-13.4 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): 1 out of 6 assignments used, quality = 0.97: QD2 LEU 65 + QD PHE 47 OK 97 100 98 100 2.6-4.3 2404=88, 3.1/302=59, 2405/2.2=57, 2.1/304=56...(19) HG2 ARG 44 - QD PHE 47 far 10 100 10 - 3.0-6.1 QD2 LEU 65 - QD PHE 347 far 5 100 5 - 3.9-10.0 HG2 ARG 44 - QD PHE 347 far 0 100 0 - 7.1-16.9 Violated in 2 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 4.93 A increased from 3.95 A): 1 out of 12 assignments used, quality = 0.97: QD1 LEU 65 + QD PHE 47 OK 97 100 98 100 2.0-4.9 2398=96, 2397/2.2=91, 2.1/303=90, 3.1/302=76...(18) QD2 LEU 45 - QD PHE 47 poor 15 65 23 - 4.4-6.8 QD1 LEU 65 - QD PHE 347 far 12 100 13 - 3.6-9.3 QD1 LEU 87 - QD PHE 47 far 0 89 0 - 5.4-7.6 QD1 LEU 87 - QD PHE 347 far 0 89 0 - 6.3-9.1 QD2 LEU 89 - QD PHE 347 far 0 85 0 - 6.8-12.0 QD1 LEU 84 - QD PHE 47 far 0 89 0 - 6.9-10.6 QD1 LEU 84 - QD PHE 347 far 0 89 0 - 7.2-9.9 QD2 LEU 89 - QD PHE 47 far 0 85 0 - 7.4-9.0 QD2 LEU 45 - QD PHE 347 far 0 65 0 - 9.7-19.0 Violated in 0 structures by 0.00 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.70 A increased from 3.76 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 68 + QD PHE 47 OK 95 100 95 100 2.1-5.1 2.1/306=93, 2530=92, 3.1/301=79, 2508/2.4=76...(21) HG LEU 65 + QD PHE 47 OK 78 98 80 100 2.7-5.2 2.1/303=85, 317/2.2=81, 3.0/302=73, 2.1/304=70...(16) HG LEU 65 - QD PHE 347 far 2 98 3 - 4.9-12.4 QD2 LEU 68 - QD PHE 347 far 0 100 0 - 5.3-13.7 Violated in 0 structures by 0.00 A. Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.76: QD1 LEU 68 + QD PHE 47 OK 76 78 98 100 1.6-3.6 3.1/301=55, 2511=47, 2.1/2530=44, 3.1/2523=40...(17) QD1 LEU 68 - QD PHE 347 far 6 78 8 - 3.7-12.4 Violated in 0 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 + QD PHE 347 far 16 93 18 - 1.3-8.0 QB ALA 63 + QD PHE 347 far 11 63 18 - 3.3-7.8 QG ARG 66 + QD PHE 47 far 0 93 0 - 4.1-6.9 QB ALA 63 + QD PHE 47 far 0 63 0 - 6.6-8.6 QG ARG 74 + QD PHE 47 far 0 98 0 - 7.8-11.8 Violated in 10 structures by 0.51 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.72 A increased from 4.44 A): 1 out of 7 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.5 4.4=100 HD3 ARG 66 - QE PHE 347 poor 7 89 33 23 2.0-9.2 2.5/2432=6, 2808/2762=5, 1.8/2436=5, 3.2/2437=4...(7) HD3 ARG 66 - QE PHE 47 far 2 89 3 - 4.7-8.3 HB3 PHE 47 - QE PHE 347 far 0 83 0 - 5.2-15.1 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 6.0-7.8 HB3 PHE 92 - QE PHE 347 far 0 100 0 - 6.8-13.1 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 7.7-9.2 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 - 3.7-8.0 HB2 PHE 47 - QE PHE 347 far 0 93 0 - 5.1-14.0 HB2 PHE 50 - QE PHE 347 far 0 63 0 - 6.8-14.8 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 - 9.2-11.3 QB TYR 52 + QE PHE 347 far 0 65 0 - 9.7-13.5 Violated in 20 structures by 5.03 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 4.67 A increased from 3.93 A): 1 out of 5 assignments used, quality = 0.92: HB3 CYS 69 + QE PHE 47 OK 92 93 100 99 1.9-4.8 986/91=57, 2542/2.2=52, 1.8/312=47, ~2547=44...(13) HB3 CYS 69 - QE PHE 347 far 0 93 0 - 5.4-12.2 HG2 PRO 112 - QE PHE 347 far 0 93 0 - 6.0-10.5 HG2 GLN 59 - QE PHE 347 far 0 83 0 - 6.0-12.0 HG2 PRO 112 - QE PHE 47 far 0 93 0 - 6.7-9.1 Violated in 2 structures by 0.01 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.79 A increased from 4.04 A): 2 out of 6 assignments used, quality = 0.99: HB2 CYS 69 + QE PHE 47 OK 97 100 98 100 2.0-4.7 1.8/311=82, 984/91=61, 2547/2.2=60, ~2542=46...(12) HD3 ARG 44 + QE PHE 47 OK 61 98 68 92 2.1-5.5 ~1837=46, 1149/1843=43, 1833=29, 3.0/319=24...(9) HB3 PHE 50 - QE PHE 47 far 5 92 5 - 4.2-7.5 HB2 CYS 69 - QE PHE 347 far 0 100 0 - 5.9-11.3 HB3 PHE 50 - QE PHE 347 far 0 92 0 - 6.6-14.6 HD3 ARG 44 - QE PHE 347 far 0 98 0 - 7.1-15.3 Violated in 0 structures by 0.00 A. Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 0 out of 12 assignments used, quality = 0.00: QB ALA 61 + QE PHE 47 far 0 87 0 - 4.2-8.6 QB ARG 46 + QE PHE 47 far 0 95 0 - 5.1-7.7 QB ALA 61 + QE PHE 347 far 0 87 0 - 6.1-11.2 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 6.2-8.5 HB3 PRO 112 + QE PHE 47 far 0 100 0 - 6.6-9.0 HB3 GLU 81 + QE PHE 47 far 0 63 0 - 6.9-16.4 HB3 PRO 112 + QE PHE 347 far 0 100 0 - 7.4-11.6 QB ARG 46 + QE PHE 347 far 0 95 0 - 8.1-16.4 HB3 GLU 113 + QE PHE 347 far 0 99 0 - 8.2-13.3 HB3 GLU 81 + QE PHE 347 far 0 63 0 - 8.7-17.0 HB2 LEU 93 + QE PHE 347 far 0 85 0 - 9.9-16.8 HB3 GLU 113 + QE PHE 47 far 0 99 0 - 10.0-14.9 Violated in 20 structures by 1.39 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 4.32 A increased from 3.84 A): 2 out of 7 assignments used, quality = 0.96: QB GLN 91 + QE PHE 47 OK 87 100 88 100 1.3-2.7 288/2.2=72, ~87=42, 3.3/98=38, 4.0/425=36...(12) HB3 LEU 87 + QE PHE 47 OK 67 100 85 78 2.5-4.7 3103/2.2=46, 5.8/95=34, 6.7/316=21, 6.7/2762=16 QB GLN 91 - QE PHE 347 far 0 100 0 - 4.8-11.8 HB3 LEU 87 - QE PHE 347 far 0 100 0 - 5.4-10.0 HB3 MET 83 - QE PHE 47 far 0 78 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 10 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.5-3.5 302/2.2=63, 3.0/317=63, 3.1/2397=56, 2381=53...(19) HB3 LEU 65 - QE PHE 347 far 12 97 13 - 3.3-11.7 HB3 LEU 86 - QE PHE 47 far 5 100 5 - 3.8-9.4 HB3 LEU 62 - QE PHE 347 far 4 71 5 - 3.7-10.9 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 5.5-8.7 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 5.7-7.5 HB3 LEU 86 - QE PHE 347 far 0 100 0 - 7.3-13.2 HB3 LEU 89 - QE PHE 347 far 0 99 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 4.37 A increased from 3.88 A): 1 out of 5 assignments used, quality = 0.90: QG2 VAL 88 + QE PHE 47 OK 90 97 93 100 1.8-4.4 3165/2.2=74, 3.2/95=67, 3164=42, 2.1/2762=40...(18) QG2 VAL 88 - QE PHE 347 poor 15 97 30 53 2.3-6.7 294/2.2=41, 3164=11, 3144/2432=2, 3145/2437=2...(7) QG1 VAL 119 - QE PHE 47 far 0 99 0 - 9.9-12.4 Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.31: HG LEU 65 + QE PHE 47 OK 31 78 40 100 1.2-5.0 2.1/2397=62, 3.0/315=53, 2.1/2405=45, ~292=38...(16) HG LEU 65 - QE PHE 347 far 8 78 10 - 2.7-11.5 QD2 LEU 68 - QE PHE 47 far 2 95 3 - 2.4-6.6 QD2 LEU 68 - QE PHE 347 far 0 95 0 - 5.5-13.0 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 5.8-9.5 Violated in 17 structures by 0.81 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 4.33 A increased from 3.85 A): 1 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + QE PHE 47 OK 96 98 98 100 1.6-4.0 2397=98, 2.1/317=85, 292/2.2=78, 3.1/315=67...(21) QD1 LEU 65 - QE PHE 347 poor 20 98 20 - 1.6-8.8 QD1 LEU 87 - QE PHE 47 far 11 76 15 - 4.1-6.4 QD1 LEU 87 - QE PHE 347 far 0 76 0 - 5.5-8.5 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 5.8-7.6 QD1 LEU 84 - QE PHE 47 far 0 76 0 - 6.8-9.2 HG LEU 73 - QE PHE 47 far 0 60 0 - 7.3-11.0 QD1 LEU 84 - QE PHE 347 far 0 76 0 - 7.4-9.2 QD2 LEU 89 - QE PHE 347 far 0 71 0 - 7.9-11.5 HG LEU 73 - QE PHE 347 far 0 60 0 - 9.4-12.4 Violated in 4 structures by 0.02 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 4.55 A increased from 3.64 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 65 + QE PHE 47 OK 97 100 98 100 1.6-4.6 2.1/317=89, 2405=86, 2.1/2397=85, 291/2.2=81...(22) HG2 ARG 44 + QE PHE 47 OK 55 100 70 79 2.8-4.9 4.0/1843=43, ~1837=33, 3.0/312=23, 3.0/1838=18 QD2 LEU 65 - QE PHE 347 poor 7 100 25 29 2.7-9.1 2374/2310=10, 2374/2310=8, 2405=5, 2.1/2391=2...(8) HG2 ARG 44 - QE PHE 347 far 0 100 0 - 8.6-16.1 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 5.48 A increased from 4.38 A): 1 out of 6 assignments used, quality = 0.99: H HIS 51 + HD2 HIS 51 OK 99 100 100 100 2.1-5.4 782/4.0=84, 5.8=83, 3.6/69=53, 4.6/152=38...(8) H THR 56 - HD2 HIS 351 far 5 100 5 - 4.2-18.0 H HIS 51 - HD2 HIS 351 far 5 100 5 - 5.5-18.8 H THR 56 - HD2 HIS 51 far 2 100 3 - 5.6-9.1 H ALA 63 - HD2 HIS 51 far 0 99 0 - 8.2-12.8 H ALA 63 - HD2 HIS 351 far 0 99 0 - 8.4-14.3 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 5.37 A increased from 4.52 A): 1 out of 4 assignments used, quality = 0.94: H VAL 88 + HZ PHE 47 OK 94 99 95 100 2.2-5.6 3.0/88=90, ~95=63, ~3154=62, ~3154=60...(11) H VAL 88 - HZ PHE 347 far 5 99 5 - 4.9-12.1 H GLU 113 - HZ PHE 347 far 0 73 0 - 8.7-14.6 H GLU 113 - HZ PHE 47 far 0 73 0 - 9.8-13.2 Violated in 3 structures by 0.05 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 1.7-3.4 4.3=100 H ARG 48 - QD PHE 347 far 0 87 0 - 7.4-17.9 Violated in 0 structures by 0.00 A. Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 100 100 2.4-2.4 2.4=100 HZ3 TRP 72 - HH2 TRP 372 far 0 100 0 - 3.5-8.8 HE3 TRP 72 - HH2 TRP 72 far 0 97 0 - 4.3-4.3 HE3 TRP 72 - HH2 TRP 372 far 0 97 0 - 5.6-10.2 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 2 100 3 - 3.5-8.8 H GLU 67 - HZ3 TRP 372 far 0 96 0 - 5.0-10.0 H GLU 67 - HZ3 TRP 72 far 0 96 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 4.37 A increased from 3.50 A): 1 out of 8 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 HZ2 TRP 72 - HE3 TRP 372 far 4 78 5 - 4.3-12.3 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 HH2 TRP 72 - HE3 TRP 372 far 0 97 0 - 5.6-10.2 H GLU 67 - HE3 TRP 372 far 0 100 0 - 6.3-12.4 QE PHE 47 - HE3 TRP 72 far 0 87 0 - 6.4-8.2 H GLU 67 - HE3 TRP 72 far 0 100 0 - 7.9-9.3 QE PHE 47 - HE3 TRP 372 far 0 87 0 - 9.2-13.0 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 2.2-3.2 3.2=100 QG2 THR 56 - HA THR 356 far 8 100 8 - 3.7-14.8 HG3 GLN 91 - HA THR 356 far 0 100 0 - 9.6-17.3 Violated in 0 structures by 0.00 A. Peak 120 from fc12no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 131 from fc12no.peaks (2.11, 2.11, 27.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB GLN 59 + QB GLN 59 OK 100 100 - 100 Peak 133 from fc12no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 87 87 - 100 Peak 134 from fc12no.peaks (2.12, 4.22, 59.32 ppm; 4.10 A): 3 out of 32 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-2.9 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 73 92 3.5-4.8 5.1=52, 2212/3.0=46, 837/6.4=26, 3.9/868=26...(9) QB GLN 71 - HA GLU 67 far 6 81 8 - 3.4-6.6 QB GLU 85 - HA GLU 367 poor 6 92 25 25 3.5-11.8 5.3/3008=25 HB2 GLU 60 - HA GLU 360 far 2 100 3 - 3.5-10.9 QB GLN 59 - HA GLU 360 far 2 90 3 - 4.1-8.4 HB2 PRO 112 - HA GLU 360 lone 0 63 33 0 1.6-9.7 QG GLU 53 - HA GLU 60 far 0 65 0 - 4.6-11.6 QB GLU 85 - HA GLU 67 far 0 92 0 - 4.9-12.5 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 4.9-9.1 QB GLU 114 - HA GLU 360 far 0 96 0 - 6.1-13.6 QG GLU 53 - HA GLU 360 far 0 65 0 - 6.4-11.6 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 6.7-10.0 QB GLN 71 - HA GLU 367 far 0 81 0 - 6.8-12.8 HB3 GLN 64 - HA GLU 67 far 0 81 0 - 6.8-9.6 HB3 GLN 64 - HA GLU 360 far 0 92 0 - 6.9-13.7 HG2 PRO 109 - HA GLU 360 far 0 83 0 - 7.2-15.3 HG3 MET 83 - HA GLU 67 far 0 62 0 - 7.6-14.7 HG3 MET 83 - HA GLU 367 far 0 62 0 - 7.7-14.0 HG3 PRO 40 - HA GLU 367 far 0 81 0 - 7.7-16.0 QG GLU 90 - HA GLU 367 far 0 82 0 - 7.8-15.5 QB GLU 67 - HA GLU 367 far 0 92 0 - 8.4-12.3 HB2 PRO 112 - HA GLU 67 far 0 53 0 - 8.7-14.8 QB GLU 85 - HA GLU 360 far 0 100 0 - 8.9-15.4 QB GLU 67 - HA GLU 60 far 0 100 0 - 8.9-12.7 QG GLU 90 - HA GLU 67 far 0 82 0 - 9.2-13.6 HB2 LEU 118 - HA GLU 360 far 0 100 0 - 9.5-15.6 HB2 PRO 112 - HA GLU 367 far 0 53 0 - 9.5-15.2 QG GLU 90 - HA GLU 360 far 0 93 0 - 9.5-13.7 HG3 PRO 97 - HA GLU 360 far 0 68 0 - 9.7-13.2 HB3 GLN 64 - HA GLU 367 far 0 81 0 - 9.9-15.4 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 12 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.1-4.2 3.7=100 HG2 GLU 85 - HA GLU 367 poor 16 79 20 - 3.3-14.7 HB2 PRO 58 - HA GLU 360 far 12 94 13 - 3.5-7.9 HG2 GLU 81 - HA GLU 67 far 2 86 3 - 4.2-18.2 HG2 GLU 85 - HA GLU 67 far 0 79 0 - 5.3-14.8 HG2 GLU 81 - HA GLU 367 far 0 86 0 - 5.8-17.6 HG2 GLU 60 - HA GLU 360 far 0 100 0 - 6.0-10.8 HB2 PRO 58 - HA GLU 60 far 0 94 0 - 6.6-8.3 HG2 GLU 114 - HA GLU 360 far 0 90 0 - 7.4-15.6 HG2 GLU 76 - HA GLU 367 far 0 73 0 - 8.9-16.3 QG GLN 105 - HA GLU 360 far 0 99 0 - 9.9-16.4 HG2 GLU 76 - HA GLU 67 far 0 73 0 - 10.0-17.4 Violated in 5 structures by 0.03 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 7 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QG1 VAL 77 - HB VAL 377 poor 8 89 38 25 3.5-6.2 2763/4.0=7, 2779/8.3=6, 3146/6.6=5, 2770/7.6=5 QG2 VAL 77 - HB VAL 377 far 0 100 0 - 5.5-8.2 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 7.6-12.4 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 30 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB2 LEU 93 - HB2 GLU 413 far 9 63 15 - 3.3-17.7 HB2 LEU 65 - HB2 GLU 413 far 0 64 0 - 4.3-14.2 HB3 GLU 113 - HB3 GLU 360 far 0 75 0 - 4.6-15.0 HG LEU 118 - HB3 GLU 360 far 0 96 0 - 5.6-15.1 HB2 LEU 65 - HB3 GLU 360 far 0 95 0 - 5.7-12.5 HB2 ARG 74 - HB2 GLU 81 far 0 87 0 - 5.7-14.4 HB VAL 104 - HB3 GLU 360 far 0 63 0 - 6.3-16.0 HB2 LEU 93 - HB3 GLU 360 far 0 94 0 - 6.5-13.0 QB ARG 46 - HB2 GLU 413 far 0 56 0 - 6.6-19.1 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 6.7-13.0 HB3 GLN 101 - HB3 GLU 360 far 0 92 0 - 6.9-16.4 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 7.1-14.8 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 7.1-9.9 HB3 GLU 113 - HB2 GLU 413 far 0 47 0 - 7.4-18.7 QB ARG 46 - HB2 GLU 381 far 0 92 0 - 7.9-22.3 HG LEU 118 - HB2 GLU 413 far 0 66 0 - 7.9-20.3 HB2 LEU 65 - HB2 GLU 81 far 0 99 0 - 7.9-21.3 HB3 GLU 81 - HB2 GLU 381 far 0 100 0 - 8.3-25.3 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 8.4-14.6 HB2 ARG 74 - HB2 GLU 381 far 0 87 0 - 8.5-16.5 QB ARG 46 - HB3 GLU 60 far 0 86 0 - 8.6-18.4 HG LEU 122 - HB3 GLU 360 far 0 96 0 - 8.6-16.2 HB3 GLU 113 - HB3 GLU 60 far 0 75 0 - 8.9-15.2 HB VAL 104 - HB2 GLU 413 far 0 38 0 - 9.0-19.7 HB3 GLN 101 - HB3 GLU 60 far 0 92 0 - 9.3-16.8 HB3 GLN 101 - HB2 GLU 413 far 0 61 0 - 9.4-18.2 QB ARG 46 - HB3 GLU 360 far 0 86 0 - 9.7-17.7 HB VAL 104 - HB2 GLU 113 far 0 38 0 - 9.8-13.7 Violated in 0 structures by 0.00 A. Peak 300 from fc12no.peaks (2.01, 1.94, 29.28 ppm; 3.89 A): 2 out of 29 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 QB GLU 76 - HB2 ARG 374 poor 9 59 40 40 2.5-8.4 ~1012=36, ~311=6 QG PRO 75 - HB2 ARG 374 poor 8 50 48 32 3.2-5.7 995/3.9=15, ~2684=10, ~1264=4, 2702/3.3=4 HG LEU 93 - HB3 GLU 413 far 5 37 13 - 3.5-19.8 HG LEU 68 - HB3 GLU 381 far 2 68 3 - 4.1-22.2 HB2 PRO 109 - HB3 GLU 413 far 1 30 3 - 3.4-21.8 HB3 GLU 60 - HB3 GLU 413 far 0 44 0 - 4.6-15.0 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.7-6.1 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 5.0-5.8 QB GLU 76 - HB2 ARG 74 far 0 59 0 - 5.3-6.8 QB GLN 82 - HB2 ARG 74 far 0 74 0 - 5.4-12.7 QB GLN 82 - HB3 GLU 381 far 0 92 0 - 5.5-21.4 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 5.7-10.1 HB2 GLU 81 - HB2 ARG 74 far 0 86 0 - 5.7-14.4 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.0-9.0 HG LEU 68 - HB3 GLU 413 far 0 26 0 - 7.3-19.9 HB2 GLU 113 - HB3 GLU 413 far 0 47 0 - 7.4-18.7 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 7.7-14.3 QG PRO 75 - HB3 GLU 381 far 0 65 0 - 8.1-14.4 HB2 GLU 81 - HB3 GLU 381 far 0 100 0 - 8.3-25.3 HB2 GLU 81 - HB2 ARG 374 far 0 86 0 - 8.5-16.5 HG LEU 68 - HB3 GLU 81 far 0 68 0 - 8.8-21.4 HB3 GLU 60 - HB3 GLU 113 far 0 44 0 - 8.9-15.2 QB GLU 76 - HB3 GLU 81 far 0 76 0 - 9.5-12.2 QB GLU 54 - HB3 GLU 413 far 0 47 0 - 9.8-20.3 QB GLN 82 - HB3 GLU 113 far 0 39 0 - 9.9-16.0 HG LEU 68 - HB3 GLU 113 far 0 26 0 - 9.9-20.4 HB3 PRO 98 - HB3 GLU 413 far 0 27 0 - 9.9-22.0 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 10 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 100 100 100 100 1.2-3.5 3123=100, 3117/2.5=66, 3097/3.0=59, 2.1/3124=51...(20) * QD1 LEU 84 + HA LEU 84 OK 100 100 100 100 1.7-3.0 4.0=100 QD1 LEU 87 + HA LEU 384 OK 36 100 40 90 2.2-6.0 4270/1923=33, 2.1/3124=31, 4272/2.5=24, 3109/3124=18...(13) ?HB3 LEU 73 + HA LEU 84 OK 28 95 60 49 2.6-4.7 1918/2940=16, 2968/6.1=11, 1932/2941=10, 2954/6.3=10...(6) QD1 LEU 84 - HA LEU 384 poor 17 100 28 62 2.3-7.2 4312/4279=26, 3067/2941=15, 2997/2940=14, 2.3/319=12...(9) QD1 LEU 65 - HA LEU 384 far 0 93 0 - 7.2-11.7 QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.2-10.1 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.4-9.9 QD2 LEU 89 - HA LEU 384 far 0 100 0 - 9.6-13.4 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 13 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 123 - HB2 PRO 398 far 14 92 15 - 1.7-19.9 HB2 ARG 103 - HB2 PRO 398 far 2 99 3 - 2.4-26.8 HB VAL 104 - HB2 PRO 398 far 0 76 0 - 5.8-26.2 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 6.6-10.8 QB GLU 54 - HB2 PRO 398 far 0 60 0 - 7.2-19.2 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 7.2-20.2 HG LEU 93 - HB2 PRO 98 far 0 99 0 - 7.9-14.9 QB ARG 123 - HB2 PRO 98 far 0 92 0 - 8.2-15.0 QB GLU 54 - HB2 PRO 98 far 0 60 0 - 8.5-12.7 HB VAL 104 - HB2 PRO 98 far 0 76 0 - 8.9-12.0 HG LEU 93 - HB2 PRO 398 far 0 99 0 - 9.5-29.4 HB2 GLU 53 - HB2 PRO 98 far 0 92 0 - 9.7-16.8 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): 3 out of 5 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA PRO 98 + QB ALA 102 OK 43 60 88 81 1.5-3.9 2.3/1796=44, 3448=27, 3437/2.9=24, 3438/5.3=16...(9) HA GLU 99 + QB ALA 102 OK 40 85 63 75 3.2-4.2 2033/2.9=33, 5.4/3448=23, 5.5/1796=22, 2032/5.3=18...(6) HA PRO 98 - QB ALA 402 far 0 60 0 - 8.0-24.1 HA GLU 99 - QB ALA 402 far 0 85 0 - 9.8-23.7 Violated in 0 structures by 0.00 A. Peak 441 from fc12no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 455 from fc12no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 476 from fc12no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 487 from fc12no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 0.99: * HB2 PRO 112 + HB2 PRO 112 OK 97 97 - 100 HB3 PRO 38 + HB3 PRO 38 OK 43 43 - 100 Peak 516 from fc12no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 548 from fc12no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 555 from fc12no.peaks (2.80, 2.80, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB2 ASP 120 OK 100 100 - 100 Peak 559 from fc12no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 584 from fc12no.peaks (2.31, 2.31, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 HB VAL 88 + HB VAL 88 OK 88 88 - 100 Peak 606 from fc12no.peaks (2.27, 1.09, 24.72 ppm; 3.80 A): 2 out of 14 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG1 VAL 119 OK 36 98 38 98 2.0-6.4 2.3/2139=53, 157/163=41, 2.3/2133=37, ~2131=29...(12) HG2 PRO 58 - QG1 VAL 419 poor 20 98 20 - 2.1-9.8 HG2 PRO 97 - QG1 VAL 419 far 2 93 3 - 3.2-13.9 HG2 PRO 97 - QG1 VAL 119 far 2 93 3 - 4.0-8.3 QB GLN 107 - QG1 VAL 119 far 2 60 3 - 4.1-7.5 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 4.2-9.8 HB VAL 119 - QG1 VAL 419 far 0 100 0 - 4.6-13.4 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 5.6-8.5 QG GLU 54 - QG1 VAL 419 far 0 99 0 - 6.1-12.8 HB2 GLN 64 - QG1 VAL 419 far 0 95 0 - 6.8-15.8 HG3 GLU 114 - QG1 VAL 419 far 0 100 0 - 8.2-16.6 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.0-12.2 QB GLN 107 - QG1 VAL 419 far 0 60 0 - 9.2-17.0 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 9 assignments used, quality = 1.00: * HA THR 56 + QG2 THR 56 OK 100 100 100 100 2.2-3.2 3.2=100 HA THR 56 - QG2 THR 356 far 8 100 8 - 3.7-14.8 HA GLU 53 - QG2 THR 356 far 4 83 5 - 3.0-13.6 HA GLU 53 - QG2 THR 56 far 4 83 5 - 4.1-6.5 HA ALA 117 - QG2 THR 356 lone 3 96 23 14 1.6-11.7 3.0/1773=12, 3897=2 HA ALA 55 - QG2 THR 56 far 0 68 0 - 4.6-6.1 HA ALA 117 - QG2 THR 56 far 0 96 0 - 4.8-13.0 HA ALA 55 - QG2 THR 356 far 0 68 0 - 6.8-15.9 HA3 GLY 110 - QG2 THR 356 far 0 65 0 - 7.8-19.0 Violated in 0 structures by 0.00 A. Peak 722 from fc12no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from fc12no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from fc12no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 756 from fc12no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 45 + HG LEU 45 OK 100 100 - 100 QG ARG 74 + QG ARG 74 OK 29 29 - 100 Peak 759 from fc12no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 772 from fc12no.peaks (0.48, 0.48, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + QD1 LEU 62 OK 100 100 - 100 Peak 773 from fc12no.peaks (0.28, 0.28, 24.07 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 62 + QD2 LEU 62 OK 99 99 - 100 Peak 788 from fc12no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from fc12no.peaks (0.59, 0.59, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 801 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 68 + HG LEU 68 OK 100 100 - 100 QG PRO 38 + QG PRO 38 OK 98 98 - 100 Peak 815 from fc12no.peaks (0.74, 0.74, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 84 + QD1 LEU 84 OK 100 100 - 100 Peak 842 from fc12no.peaks (0.73, 0.73, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD1 LEU 87 + QD1 LEU 87 OK 98 98 - 100 Peak 845 from fc12no.peaks (0.99, 0.99, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 0.98: * QD2 LEU 87 + QD2 LEU 87 OK 98 98 - 100 Peak 857 from fc12no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 872 from fc12no.peaks (2.00, 2.00, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG LEU 93 + HG LEU 93 OK 100 100 - 100 QG PRO 75 + QG PRO 75 OK 93 93 - 100 Peak 899 from fc12no.peaks (0.87, 0.87, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 122 + QD1 LEU 122 OK 100 100 - 100 Peak 926 from fc12no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 929 from fc12no.peaks (-0.09, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 0.91: * QD2 LEU 96 + QD2 LEU 96 OK 91 91 - 100 Peak 982 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 990 from fc12no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from fc12no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 997 from fc12no.peaks (2.26, 2.26, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 HG2 PRO 40 + HG2 PRO 40 OK 98 98 - 100 Peak 1040 from fc12no.peaks (1.92, 1.92, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 0.96: * HB3 PRO 112 + HB3 PRO 112 OK 96 96 - 100 Peak 1062 from fc12no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1077 from fc12no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1169 from fc12no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1196 from fc12no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1221 from fc12no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1233 from fc12no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1243 from fc12no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1246 from fc12no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1255 from fc12no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1257 from fc12no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from fc12no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from fc12no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1268 from fc12no.peaks (1.80, 1.80, 29.25 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 ARG 74 + HB3 ARG 74 OK 100 100 - 100 HB3 GLU 41 + HB3 GLU 41 OK 93 93 - 100 Peak 1317 from fc12no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from fc12no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from fc12no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from fc12no.peaks (2.00, 4.22, 59.32 ppm; 4.21 A): 2 out of 20 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 70 + HA GLU 67 OK 52 58 98 92 2.1-3.8 3.2/2593=56, 2.5/2596=42, 989/196=36, 4.0/2481=32...(7) HB2 GLU 81 - HA GLU 67 far 15 88 18 - 2.7-18.5 HB3 GLU 60 - HA GLU 360 far 12 100 13 - 3.6-10.5 HB2 GLU 81 - HA GLU 367 far 7 88 8 - 3.6-15.4 HB2 GLU 113 - HA GLU 360 far 0 96 0 - 4.8-13.1 QG PRO 75 - HA GLU 67 far 0 75 0 - 5.3-11.3 QB GLN 82 - HA GLU 367 far 0 91 0 - 5.7-16.6 QG PRO 75 - HA GLU 367 far 0 75 0 - 5.7-10.1 HB2 GLU 113 - HA GLU 60 far 0 96 0 - 7.0-12.9 QB ARG 70 - HA GLU 367 far 0 58 0 - 7.0-9.3 QB GLN 82 - HA GLU 67 far 0 91 0 - 7.5-16.0 HG LEU 93 - HA GLU 360 far 0 99 0 - 7.8-12.6 HB2 PRO 109 - HA GLU 360 far 0 93 0 - 7.9-15.3 QB GLU 76 - HA GLU 367 far 0 82 0 - 8.2-12.9 HB2 GLU 113 - HA GLU 367 far 0 85 0 - 9.1-16.6 QB GLU 76 - HA GLU 67 far 0 82 0 - 9.1-14.4 QB GLU 54 - HA GLU 360 far 0 94 0 - 9.2-14.9 HB2 GLU 113 - HA GLU 67 far 0 85 0 - 9.3-18.3 HB3 PRO 97 - HA GLU 360 far 0 57 0 - 9.9-13.7 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 = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-4.2 3.7=100 HG2 GLU 67 + HA GLU 67 OK 71 71 100 100 3.5-4.2 4.1=94, 1.8/1364=73, 950/3.0=53, ~951=36...(11) HB2 LEU 87 - HA GLU 367 far 1 55 3 - 3.7-9.5 HB2 LEU 87 - HA GLU 67 far 0 55 0 - 5.0-7.4 HG3 GLU 60 - HA GLU 360 far 0 100 0 - 5.7-11.4 HG2 GLN 101 - HA GLU 360 far 0 83 0 - 6.0-14.2 HG2 GLU 67 - HA GLU 60 far 0 83 0 - 9.5-13.7 HG2 GLU 67 - HA GLU 367 far 0 71 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 1333 from fc12no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1376 from fc12no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 81 + HG2 GLU 81 OK 100 100 - 100 HG2 GLU 85 + HG2 GLU 85 OK 36 36 - 100 Peak 1377 from fc12no.peaks (2.22, 2.22, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 81 + HG3 GLU 81 OK 100 100 - 100 Peak 1387 from fc12no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 + HG2 GLU 81 OK 36 36 - 100 Peak 1388 from fc12no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1417 from fc12no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 + HG2 GLN 101 OK 39 39 - 100 Peak 1422 from fc12no.peaks (2.44, 2.44, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLN 107 + QG GLN 107 OK 100 100 - 100 Peak 1427 from fc12no.peaks (2.46, 2.46, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 113 + HG2 GLU 113 OK 100 100 - 100 Peak 1428 from fc12no.peaks (2.22, 2.22, 37.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 113 + HG3 GLU 113 OK 100 100 - 100 Peak 1441 from fc12no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from fc12no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1634 from fc12no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1678 from fc12no.peaks (0.28, 1.41, 18.89 ppm; 4.52 A): 0 out of 3 assignments used, quality = 0.00: QD2 LEU 62 + QB ALA 115 far 10 100 10 - 4.5-6.6 QD2 LEU 62 + QB ALA 415 far 0 100 0 - 5.3-8.0 HB3 ARG 44 + QB ALA 115 far 0 97 0 - 9.7-15.4 Violated in 20 structures by 0.84 A. Peak 1679 from fc12no.peaks (0.52, 1.41, 18.89 ppm; 4.80 A increased from 4.52 A): 1 out of 2 assignments used, quality = 0.73: QD1 LEU 96 + QB ALA 115 OK 73 81 93 98 1.8-5.4 165/1688=64, 3320=52, 182/178=48, 148/1687=45...(10) QD1 LEU 96 - QB ALA 415 far 2 81 3 - 1.6-12.2 Violated in 1 structures by 0.04 A. Peak 1680 from fc12no.peaks (0.76, 1.41, 18.89 ppm; 4.84 A increased from 4.07 A): 1 out of 5 assignments used, quality = 0.58: QD2 LEU 89 + QB ALA 115 OK 58 65 95 92 3.0-5.1 3744/3742=70, 3200/1687=35, 1279/5.7=34, 3199/1263=30...(6) QD1 LEU 65 - QB ALA 115 far 2 97 3 - 4.5-8.1 QD2 LEU 89 - QB ALA 415 far 0 65 0 - 6.0-14.0 QD1 LEU 65 - QB ALA 415 far 0 97 0 - 6.7-9.2 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 8.1-11.6 Violated in 5 structures by 0.07 A. Peak 1681 from fc12no.peaks (0.89, 1.41, 18.89 ppm; 4.36 A): 2 out of 17 assignments used, quality = 0.82: QD2 LEU 118 + QB ALA 115 OK 60 81 75 100 1.9-5.0 3937/2.1=68, ~3942=61, ~3888=54, ~4118=42...(26) QQG VAL 104 + QB ALA 115 OK 55 78 98 72 1.7-4.4 3580/1688=36, 3591/1679=33, 3579/1687=15, 1.9/1684=13...(8) QD1 LEU 122 - QB ALA 115 far 4 71 5 - 4.5-7.9 QG1 VAL 88 - QB ALA 115 far 2 95 3 - 4.2-7.6 QQG VAL 104 - QB ALA 415 far 2 78 3 - 3.7-12.4 HB3 LEU 96 - QB ALA 415 far 2 68 3 - 2.8-13.5 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 4.7-8.6 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 5.0-7.1 QD2 LEU 118 - QB ALA 415 far 0 81 0 - 5.3-14.7 QD1 ILE 100 - QB ALA 415 far 0 93 0 - 5.7-11.4 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.0-9.6 QG2 ILE 100 - QB ALA 415 far 0 99 0 - 6.4-13.6 QD1 LEU 122 - QB ALA 415 far 0 71 0 - 6.7-16.0 QG2 ILE 100 - QB ALA 115 far 0 99 0 - 7.2-9.0 QG1 VAL 88 - QB ALA 415 far 0 95 0 - 7.9-10.0 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 7.9-11.8 QD2 LEU 122 - QB ALA 415 far 0 68 0 - 8.0-16.7 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 1.6-3.0 1.8/1685=98, 2.3/3686=97, 3887/2.1=95, 2.3/1686=86...(18) HB2 LEU 62 + QB ALA 115 OK 36 100 43 86 4.3-8.4 2295/982=70, ~1288=47, 1874/3742=8, 148/7.5=3 HG LEU 89 - QB ALA 115 far 11 89 13 - 5.0-7.8 HG3 PRO 109 - QB ALA 415 far 0 100 0 - 5.8-17.6 HB2 LEU 62 - QB ALA 415 far 0 100 0 - 7.1-9.7 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.5-8.9 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 7.5-10.4 HG LEU 89 - QB ALA 415 far 0 89 0 - 7.7-17.1 HG3 ARG 103 - QB ALA 415 far 0 100 0 - 9.0-20.4 HB2 LEU 86 - QB ALA 115 far 0 90 0 - 9.1-12.5 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 9.6-12.5 HB2 ARG 108 - QB ALA 415 far 0 92 0 - 9.8-23.4 Violated in 0 structures by 0.00 A. Peak 1683 from fc12no.peaks (1.91, 1.41, 18.89 ppm; 4.86 A): 4 out of 16 assignments used, quality = 0.99: HB3 PRO 112 + QB ALA 115 OK 82 100 83 100 3.8-5.8 2.3/3742=95, ~3804=48, 3795/1680=43, 144/1687=30...(9) HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 1.9-3.8 2.3/1682=94, 2.3/1685=91, 1283/2.9=83, 3686=73...(14) HG LEU 118 + QB ALA 115 OK 73 73 100 100 2.2-4.5 3888/2.1=92, ~3942=72, ~3937=66, ~4118=55...(15) HB2 LEU 93 + QB ALA 115 OK 35 83 50 84 3.0-6.9 6.9/1687=33, 3.1/3253=25, 3258/1679=25, ~3293=20...(8) QB ALA 61 - QB ALA 415 far 11 89 13 - 2.6-8.6 QB ALA 61 - QB ALA 115 far 11 89 13 - 4.2-8.1 HB2 LEU 93 - QB ALA 415 far 8 83 10 - 3.3-16.9 HB3 GLU 113 - QB ALA 415 lone 0 99 23 1 1.7-14.7 HG LEU 118 - QB ALA 415 far 0 73 0 - 5.7-16.0 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 5.9-6.9 HG LEU 122 - QB ALA 115 far 0 73 0 - 6.2-9.6 HB3 PRO 109 - QB ALA 415 far 0 73 0 - 7.0-17.5 HB3 PRO 112 - QB ALA 415 far 0 100 0 - 7.0-13.0 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.2-10.2 HB3 ARG 103 - QB ALA 415 far 0 99 0 - 7.5-20.1 HG LEU 122 - QB ALA 415 far 0 73 0 - 9.3-18.3 Violated in 0 structures by 0.00 A. Peak 1684 from fc12no.peaks (1.99, 1.41, 18.89 ppm; 4.86 A): 3 out of 19 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 2.2-4.3 1.8/3686=95, 2.3/1682=94, 2.3/1685=91, 3704/2.9=75...(17) HG LEU 93 + QB ALA 115 OK 47 100 58 82 1.5-6.0 3284/1687=50, 2.1/3253=28, ~3293=25, ~3278=16...(6) HB VAL 104 + QB ALA 115 OK 39 60 90 73 2.2-5.3 1.9/1681=64, 3589/1679=24 HB2 GLU 113 - QB ALA 415 far 8 78 10 - 3.1-14.4 HG LEU 93 - QB ALA 415 far 5 100 5 - 3.2-18.5 HB3 GLU 60 - QB ALA 415 lone 1 97 35 4 2.1-11.5 1.8/1685=4 HB VAL 104 - QB ALA 415 far 0 60 0 - 5.2-17.1 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 5.7-6.7 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 6.4-9.3 HB2 ARG 103 - QB ALA 415 far 0 100 0 - 7.1-19.0 HB3 PRO 98 - QB ALA 415 far 0 99 0 - 7.4-20.3 HB2 PRO 109 - QB ALA 415 far 0 100 0 - 7.4-17.9 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.3-10.8 HB2 GLU 53 - QB ALA 415 far 0 81 0 - 8.9-17.2 HB3 PRO 98 - QB ALA 115 far 0 99 0 - 9.1-13.6 HB3 GLU 60 - QB ALA 115 far 0 97 0 - 9.2-11.7 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.7-13.1 QB GLU 54 - QB ALA 415 far 0 76 0 - 9.8-16.1 QB ARG 123 - QB ALA 415 far 0 81 0 - 9.9-16.0 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 23 assignments used, quality = 1.00: QB GLU 114 + QB ALA 115 OK 100 100 100 100 3.6-4.6 3859/2.9=79, 5.0=70, 3860/982=45, 3857/1263=44...(16) HG2 PRO 109 + QB ALA 115 OK 97 97 100 100 1.9-3.8 1.8/1682=95, 2.3/3686=80, 2.3/1686=61, 2.3/1684=56...(15) HB2 PRO 112 + QB ALA 115 OK 59 85 70 99 4.0-5.9 2.3/3742=89, ~3804=41, 3807/5.7=25, 3.7/1692=23...(10) HB2 LEU 118 + QB ALA 115 OK 37 100 38 99 3.3-5.6 4118/2.1=59, ~3942=47, ~3888=46, ~3937=44...(14) HB2 GLU 60 - QB ALA 415 poor 12 98 30 42 2.9-10.5 1292/6.2=32, 4137/4.7=15 QB GLN 59 - QB ALA 415 far 5 99 5 - 4.7-8.6 HB3 GLN 64 - QB ALA 415 far 4 73 5 - 3.9-16.2 QB GLU 114 - QB ALA 415 far 2 100 3 - 4.5-15.3 QB GLN 105 - QB ALA 115 far 2 78 3 - 4.4-7.8 QB GLN 105 - QB ALA 415 far 2 78 3 - 4.6-19.2 QB GLN 59 - QB ALA 115 far 0 99 0 - 5.1-8.1 QG GLU 90 - QB ALA 115 far 0 76 0 - 5.7-9.9 HB2 PRO 112 - QB ALA 415 far 0 85 0 - 5.8-12.0 QG GLU 90 - QB ALA 415 far 0 76 0 - 6.1-17.3 HG2 PRO 109 - QB ALA 415 far 0 97 0 - 6.8-18.1 HB2 LEU 118 - QB ALA 415 far 0 100 0 - 6.9-18.1 HG3 PRO 97 - QB ALA 415 far 0 89 0 - 7.4-15.2 QB GLU 85 - QB ALA 115 far 0 99 0 - 7.7-11.1 HG3 PRO 98 - QB ALA 415 far 0 92 0 - 8.2-19.6 QB GLU 67 - QB ALA 415 far 0 100 0 - 8.8-15.9 QB GLU 85 - QB ALA 415 far 0 99 0 - 8.9-15.7 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 9.0-12.2 HB2 GLU 60 - QB ALA 115 far 0 98 0 - 9.2-12.1 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 6 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 - 4.3-14.8 H VAL 104 - QB ALA 115 far 0 97 0 - 4.9-7.7 H VAL 104 - QB ALA 415 far 0 97 0 - 5.6-18.2 H GLY 121 - QB ALA 115 far 0 97 0 - 6.8-8.5 H GLY 121 - QB ALA 415 far 0 97 0 - 9.4-16.8 Violated in 0 structures by 0.00 A. Peak 1691 from fc12no.peaks (8.50, 1.41, 18.89 ppm; 4.51 A): 1 out of 9 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 1.9-2.8 3.6=100 H ALA 116 - QB ALA 415 far 2 100 3 - 4.3-13.0 H GLN 101 - QB ALA 415 far 0 99 0 - 4.9-16.7 H GLN 59 - QB ALA 115 far 0 95 0 - 5.3-8.9 H LEU 89 - QB ALA 115 far 0 100 0 - 5.5-8.9 H GLN 59 - QB ALA 415 far 0 95 0 - 5.6-8.8 H GLN 101 - QB ALA 115 far 0 99 0 - 6.4-10.0 H LEU 89 - QB ALA 415 far 0 100 0 - 9.6-14.4 H LEU 68 - QB ALA 415 far 0 97 0 - 9.7-17.3 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 2.2-2.9 3.7=100 H ILE 100 - QB ALA 102 far 10 100 10 - 4.2-5.2 QE PHE 47 - QB ALA 42 far 0 67 0 - 7.4-9.1 H TRP 72 - QB ALA 42 far 0 47 0 - 7.6-9.5 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 8.6-10.9 H ARG 103 - QB ALA 402 far 0 97 0 - 9.2-23.5 H GLU 67 - QB ALA 342 far 0 47 0 - 9.3-17.3 H ILE 100 - QB ALA 402 far 0 100 0 - 9.7-21.0 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 2.1-2.3 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.3-5.2 H GLY 106 - QB ALA 102 far 0 76 0 - 5.1-6.0 H GLY 106 - QB ALA 402 far 0 76 0 - 6.7-26.3 Violated in 0 structures by 0.00 A. Peak 1796 from fc12no.peaks (2.38, 1.45, 18.62 ppm; 4.80 A): 1 out of 12 assignments used, quality = 0.67: HB2 PRO 98 + QB ALA 102 OK 67 81 93 90 2.1-5.0 2.3/3448=73, ~3437=43, ~484=20, 8.8/1793=11 QG GLN 105 - QB ALA 102 poor 20 78 25 - 3.4-5.8 HG2 GLN 101 - QB ALA 102 far 7 100 8 - 3.8-6.2 HB2 PRO 98 - QB ALA 402 far 0 81 0 - 7.2-25.5 HB2 PRO 58 - QB ALA 402 far 0 92 0 - 7.4-15.4 HG2 GLU 114 - QB ALA 402 far 0 96 0 - 7.5-23.1 HG2 GLU 67 - QB ALA 342 far 0 66 0 - 7.8-19.3 HG2 GLU 76 - QB ALA 42 far 0 63 0 - 8.4-19.1 HB2 PRO 58 - QB ALA 102 far 0 92 0 - 9.0-14.2 QG GLN 105 - QB ALA 402 far 0 78 0 - 9.3-24.2 HG3 GLU 60 - QB ALA 402 far 0 73 0 - 9.4-16.4 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.8-13.3 Violated in 1 structures by 0.01 A. Peak 1930 from fc12no.peaks (-0.65, 0.27, 26.98 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 73 OK 95 95 100 100 1.9-2.1 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 92 95 98 100 1.2-4.4 4186/3115=62, 3067/4312=59, 3133/4270=45, 3134/4223=25...(40) Violated in 0 structures by 0.00 A. Peak 2225 from fc12no.peaks (1.56, 4.22, 59.32 ppm; 4.53 A): 1 out of 11 assignments used, quality = 0.66: QB ALA 63 + HA GLU 60 OK 66 97 100 68 2.1-4.0 863/3.0=48, 911/2247=28, 2235/3.0=13, 523=1 QG ARG 74 - HA GLU 67 far 4 55 8 - 3.6-9.7 QB ALA 63 - HA GLU 360 far 0 97 0 - 5.0-9.4 HB2 LEU 96 - HA GLU 360 far 0 92 0 - 5.7-11.3 QB ALA 63 - HA GLU 67 far 0 87 0 - 6.2-9.1 HG12 ILE 100 - HA GLU 360 far 0 87 0 - 7.7-13.7 QG ARG 74 - HA GLU 367 far 0 55 0 - 8.1-11.8 QB ALA 63 - HA GLU 367 far 0 87 0 - 8.4-11.3 HB2 LEU 96 - HA GLU 60 far 0 92 0 - 9.6-13.6 Violated in 2 structures by 0.00 A. Peak 2246 from fc12no.peaks (8.57, 4.22, 59.32 ppm; 4.10 A): 2 out of 5 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.5-2.9 3.0=100 H CYS 69 + HA GLU 67 OK 74 84 95 94 3.3-4.2 959/3.6=56, 198/196=28, 199/3.0=26, 987/6.5=22...(12) H GLU 60 - HA GLU 360 far 0 100 0 - 5.1-8.0 H CYS 69 - HA GLU 367 far 0 84 0 - 5.3-11.4 H CYS 69 - HA GLU 360 far 0 94 0 - 9.8-14.9 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 = 0.43: H VAL 88 + QB LEU 84 OK 43 93 48 98 4.3-6.4 3045/5.3=59, 5.0/3117=55, 364/3011=55, 362/3009=40...(10) H VAL 88 - QB LEU 384 far 14 93 15 - 5.3-7.8 Violated in 18 structures by 0.47 A. Peak 3153 from fc12no.peaks (7.19, 3.72, 67.96 ppm; 3.94 A increased from 3.71 A): 1 out of 5 assignments used, quality = 0.88: HZ PHE 47 + HA VAL 88 OK 88 96 93 99 1.8-4.3 88=87, 2.2/3154=66, 321/3.0=34, 1150/3155=34...(10) HZ PHE 47 - HA VAL 388 far 0 96 0 - 4.4-12.7 H LEU 86 - HA VAL 88 far 0 100 0 - 6.5-7.8 HD1 TRP 72 - HA VAL 88 far 0 92 0 - 7.3-12.6 H LEU 86 - HA VAL 388 far 0 100 0 - 8.9-12.2 Violated in 1 structures by 0.02 A. Peak 3154 from fc12no.peaks (7.37, 3.72, 67.96 ppm; 4.06 A): 1 out of 9 assignments used, quality = 0.97: QE PHE 47 + HA VAL 88 OK 97 100 98 100 1.3-3.6 95=96, 2.2/3153=73, 316/3.2=45, ~3165=32...(14) QE PHE 47 - HA VAL 388 far 0 100 0 - 4.5-10.8 H GLU 67 - HA VAL 88 far 0 87 0 - 5.9-7.9 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 6.0-9.0 H GLU 67 - HA VAL 388 far 0 87 0 - 6.4-10.0 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 6.4-9.1 HH2 TRP 72 - HA VAL 388 far 0 63 0 - 6.4-12.3 HZ2 TRP 72 - HA VAL 388 far 0 100 0 - 6.6-14.6 H TRP 72 - HA VAL 88 far 0 73 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 3876 from fc12no.peaks (0.90, 2.27, 37.01 ppm; 4.71 A increased from 3.96 A): 3 out of 23 assignments used, quality = 0.97: QD2 LEU 118 + HG3 GLU 114 OK 92 98 95 99 1.8-4.9 3879/1.8=60, 3882/502=54, 3880/2.5=53, 1278/4.9=37...(11) QD1 LEU 118 + HG3 GLU 114 OK 47 68 75 93 1.8-6.2 ~3879=42, ~3880=35, 3924/3862=29, 3879/1.8=23...(10) QD1 ILE 100 + QG GLU 54 OK 30 66 60 76 2.0-5.8 237/2190=47, 2729/4028=38, 3486/2191=29 QD1 LEU 93 - HG3 GLU 414 far 6 60 10 - 3.1-21.1 HB3 LEU 96 - QG GLU 54 far 5 92 5 - 4.2-9.2 QD1 ILE 100 - QG GLU 354 far 3 66 5 - 4.3-9.0 QG2 ILE 100 - QG GLU 354 far 2 98 3 - 4.5-10.4 QG2 ILE 100 - QG GLU 54 lone 0 98 63 1 2.8-5.7 HB3 LEU 96 - QG GLU 354 far 0 92 0 - 5.5-13.4 QD1 LEU 118 - HG3 GLU 414 far 0 68 0 - 5.5-20.5 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 6.0-8.6 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 6.1-11.6 QD2 LEU 86 - HG3 GLU 114 far 0 90 0 - 6.7-15.5 QD2 LEU 118 - HG3 GLU 414 far 0 98 0 - 7.8-20.4 QD2 LEU 118 - QG GLU 354 far 0 97 0 - 8.0-17.3 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 8.1-14.1 HB3 LEU 96 - HG3 GLU 414 far 0 93 0 - 8.7-18.8 QD1 ILE 100 - HG3 GLU 114 far 0 68 0 - 9.1-12.3 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.3-13.5 QG2 ILE 100 - HG3 GLU 414 far 0 99 0 - 9.4-18.1 QD1 ILE 100 - HG3 GLU 414 far 0 68 0 - 9.7-15.6 QD1 LEU 118 - QG GLU 354 far 0 66 0 - 9.8-17.5 QG2 ILE 100 - HG3 GLU 114 far 0 99 0 - 10.0-14.4 Violated in 0 structures by 0.00 A. Peak 4110 from fc12no.peaks (-0.09, 6.84, 91.10 ppm; 4.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 4111 from fc12no.peaks (0.94, 6.84, 91.10 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 4118 from fc12no.peaks (2.14, 3.93, 55.56 ppm; 3.75 A): 1 out of 23 assignments used, quality = 0.40: HB2 LEU 118 + HA ALA 115 OK 40 87 48 98 2.4-4.9 3.1/3942=56, 3.0/3888=55, 3.1/3937=42, 4.0/3895=27...(16) QB GLU 114 - HA ALA 115 poor 20 72 28 - 3.7-4.7 HB2 GLU 60 - HA ALA 416 poor 19 96 20 - 1.6-9.6 QB GLN 59 - HA ALA 416 far 8 65 13 - 3.4-8.6 QB GLN 59 - HA ALA 116 far 3 65 5 - 3.8-7.2 QG GLU 53 - HA ALA 416 far 0 90 0 - 4.7-14.6 HB2 LEU 118 - HA ALA 116 far 0 90 0 - 4.7-7.4 HB2 GLU 60 - HA ALA 415 far 0 93 0 - 4.9-13.5 QB GLN 59 - HA ALA 115 far 0 62 0 - 6.7-10.6 QB GLU 114 - HA ALA 116 far 0 75 0 - 6.7-7.6 QB GLU 114 - HA ALA 415 far 0 72 0 - 6.8-20.0 QB GLN 59 - HA ALA 415 far 0 62 0 - 6.9-12.0 QG GLU 53 - HA ALA 415 far 0 87 0 - 6.9-18.6 HB3 GLN 64 - HA ALA 415 far 0 98 0 - 7.0-21.1 HB3 GLN 64 - HA ALA 416 far 0 100 0 - 7.1-17.7 HB2 GLU 60 - HA ALA 116 far 0 96 0 - 7.8-12.2 QG GLU 90 - HA ALA 115 far 0 98 0 - 8.1-13.9 QG GLU 90 - HA ALA 415 far 0 98 0 - 8.3-22.1 QG GLU 90 - HA ALA 416 far 0 100 0 - 8.5-19.6 HB2 LEU 118 - HA ALA 415 far 0 87 0 - 8.5-22.6 HB2 LEU 118 - HA ALA 416 far 0 90 0 - 8.5-17.9 QB GLU 114 - HA ALA 416 far 0 75 0 - 9.0-16.3 QG GLU 53 - HA ALA 116 far 0 90 0 - 9.8-12.4 Violated in 8 structures by 0.27 A. Peak 4119 from fc12no.peaks (2.35, 3.93, 55.56 ppm; 3.78 A): 0 out of 12 assignments used, quality = 0.00: HG3 GLU 60 + HA ALA 416 poor 20 99 20 - 2.2-12.1 HG2 GLN 101 + HA ALA 416 far 8 67 13 - 3.0-15.8 HG3 GLU 60 + HA ALA 415 far 7 97 8 - 3.1-16.0 HG2 GLN 101 + HA ALA 116 far 5 67 8 - 2.6-9.7 HG2 GLN 101 + HA ALA 415 far 2 65 3 - 3.9-20.1 HG2 GLN 101 + HA ALA 115 far 0 65 0 - 6.0-10.9 QG GLU 99 + HA ALA 116 far 0 97 0 - 8.5-12.9 QG GLU 99 + HA ALA 416 far 0 97 0 - 8.8-14.5 HG3 GLU 60 + HA ALA 116 far 0 99 0 - 8.8-12.6 HB VAL 88 + HA ALA 116 far 0 70 0 - 9.0-13.1 QG GLU 99 + HA ALA 415 far 0 94 0 - 9.4-18.3 HB VAL 88 + HA ALA 115 far 0 67 0 - 9.6-14.4 Violated in 17 structures by 1.97 A. Peak 4120 from fc12no.peaks (8.49, 3.93, 55.56 ppm; 4.11 A): 3 out of 14 assignments used, quality = 0.98: H ALA 116 + HA ALA 116 OK 86 86 100 100 2.4-2.9 3.0=100 H ALA 116 + HA ALA 115 OK 83 83 100 100 3.3-3.6 3.6=100 H GLN 59 + HA ALA 116 OK 28 100 30 95 2.6-7.2 840/2.1=46, 3.9/2136=37, ~2197=25, 841/1759=19...(14) H GLN 59 - HA ALA 416 far 17 100 18 - 3.5-7.8 H GLN 101 - HA ALA 116 far 0 98 0 - 5.8-11.8 H ALA 116 - HA ALA 416 far 0 86 0 - 6.0-12.6 H GLN 101 - HA ALA 415 far 0 95 0 - 6.1-20.2 H GLN 101 - HA ALA 416 far 0 98 0 - 6.8-15.7 H ALA 116 - HA ALA 415 far 0 83 0 - 6.9-17.1 H GLN 59 - HA ALA 115 far 0 98 0 - 7.3-11.5 H GLN 59 - HA ALA 415 far 0 98 0 - 8.0-12.2 H GLN 101 - HA ALA 115 far 0 95 0 - 8.3-12.3 H LEU 89 - HA ALA 115 far 0 79 0 - 8.8-12.6 H LEU 89 - HA ALA 116 far 0 82 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 4121 from fc12no.peaks (7.84, 3.93, 55.56 ppm; 4.31 A): 2 out of 8 assignments used, quality = 0.96: H LEU 118 + HA ALA 115 OK 92 97 95 100 2.6-4.5 586=66, 3921/3942=58, 4.0/4118=57, 3912/3888=55...(14) H LEU 118 + HA ALA 116 OK 51 99 53 99 3.6-5.3 574/3.6=73, 1694/4.9=52, 4191/1759=38, 4239/3959=37...(10) H GLU 114 - HA ALA 115 far 0 94 0 - 4.7-5.5 H GLU 114 - HA ALA 116 far 0 97 0 - 6.3-7.2 H LEU 118 - HA ALA 416 far 0 99 0 - 6.4-15.4 H GLU 114 - HA ALA 415 far 0 94 0 - 6.4-19.7 H LEU 118 - HA ALA 415 far 0 97 0 - 6.9-20.0 H GLU 114 - HA ALA 416 far 0 97 0 - 8.3-15.7 Violated in 0 structures by 0.00 A. Peak 4122 from fc12no.peaks (0.78, 1.77, 15.66 ppm; 2.71 A): 1 out of 4 assignments used, quality = 0.39: HG LEU 73 + QE MET 83 OK 39 95 48 87 1.7-4.3 2.1/1635=35, 2.1/2937=34, 3.0/4123=31, 1912=17...(11) ?HB3 LEU 73 - QE MET 83 far 2 97 3 - 3.0-4.4 HG LEU 73 - QE MET 383 far 0 95 0 - 5.3-8.8 Violated in 8 structures by 0.53 A. Peak 4123 from fc12no.peaks (1.17, 1.77, 15.66 ppm; 3.57 A): 0 out of 4 assignments used, quality = 0.00: HG3 LYS 80 - QE MET 383 far 2 100 3 - 3.4-13.8 HG3 LYS 80 - QE MET 83 far 2 100 3 - 3.9-7.1 Violated in 10 structures by 0.14 A. Peak 4124 from fc12no.peaks (2.21, 1.77, 15.66 ppm; 3.49 A): 2 out of 7 assignments used, quality = 0.98: HB2 MET 83 + QE MET 83 OK 97 98 100 99 1.7-3.0 2977=85, 3004/1636=56, 3.0/1640=38, 3.8/1648=30...(9) HB VAL 77 + QE MET 83 OK 29 83 38 94 1.7-6.0 2775=67, 4.4/1647=34, 2776/1645=34, 4.0/1018=23...(11) HG3 GLU 81 - QE MET 83 far 0 98 0 - 5.0-8.3 HB VAL 77 - QE MET 383 far 0 83 0 - 6.4-9.7 HB2 MET 83 - QE MET 383 far 0 98 0 - 7.4-10.9 HG3 GLU 81 - QE MET 383 far 0 98 0 - 7.6-15.1 HG3 GLU 41 - QE MET 83 far 0 89 0 - 9.1-12.5 Violated in 0 structures by 0.00 A. Peak 4125 from fc12no.peaks (2.62, 1.77, 15.66 ppm; 4.12 A): 1 out of 6 assignments used, quality = 0.78: HG2 MET 83 + QE MET 83 OK 78 78 100 100 2.1-3.4 3.3=100 HG2 MET 83 - QE MET 383 far 0 78 0 - 5.9-12.3 HB2 CYS 69 - QE MET 83 far 0 90 0 - 6.9-8.6 HD3 ARG 44 - QE MET 83 far 0 98 0 - 7.6-9.5 HB2 CYS 69 - QE MET 383 far 0 90 0 - 8.2-10.3 HB3 ASP 37 - QE MET 83 far 0 78 0 - 9.6-16.1 Violated in 0 structures by 0.00 A. Peak 4126 from fc12no.peaks (3.01, 1.77, 15.66 ppm; 3.72 A): 0 out of 4 assignments used, quality = 0.00: HE3 LYS 80 + QE MET 83 far 0 63 0 - 4.1-6.7 HE3 LYS 80 + QE MET 383 far 0 63 0 - 5.7-13.1 HD3 ARG 66 + QE MET 383 far 0 68 0 - 8.2-12.8 HD3 ARG 66 + QE MET 83 far 0 68 0 - 9.5-13.7 Violated in 20 structures by 1.57 A. Peak 4127 from fc12no.peaks (3.79, 1.77, 15.66 ppm; 3.08 A): 0 out of 6 assignments used, quality = 0.00: HA LYS 80 + QE MET 83 poor 20 100 20 - 1.9-4.6 HA LEU 84 + QE MET 83 far 0 71 0 - 4.6-5.8 HA LYS 80 + QE MET 383 far 0 100 0 - 5.0-11.0 HA LEU 84 + QE MET 383 far 0 71 0 - 6.4-9.6 HA ARG 66 + QE MET 83 far 0 96 0 - 9.1-11.0 HA ARG 66 + QE MET 383 far 0 96 0 - 9.5-12.2 Violated in 18 structures by 0.55 A. Peak 4128 from fc12no.peaks (7.97, 1.77, 15.66 ppm; 5.15 A increased from 4.12 A): 1 out of 5 assignments used, quality = 0.79: H LEU 73 + QE MET 83 OK 79 81 98 100 4.0-5.1 4.0/4123=78, 3.0/2648=76, 5.2/4122=70, 4.7/1635=67...(9) H ARG 70 - QE MET 83 far 0 98 0 - 6.8-8.0 H ARG 70 - QE MET 383 far 0 98 0 - 7.2-9.6 H LEU 73 - QE MET 383 far 0 81 0 - 7.3-9.9 H GLU 41 - QE MET 83 far 0 99 0 - 7.4-10.3 Violated in 0 structures by 0.00 A. Peak 4129 from fc12no.peaks (8.21, 1.77, 15.66 ppm; 4.23 A): 0 out of 0 assignments used, quality = 0.00: Peak 4130 from fc12no.peaks (3.66, 1.77, 15.66 ppm; 4.48 A increased from 3.77 A): 1 out of 2 assignments used, quality = 0.97: HA MET 83 + QE MET 83 OK 97 100 98 100 3.9-4.5 3.0/2977=77, 2971/3.3=73, 5.2=62, 2973/2937=61...(10) HA MET 83 - QE MET 383 far 0 100 0 - 6.8-12.5 Violated in 1 structures by 0.00 A. Peak 4131 from fc12no.peaks (7.31, 4.22, 59.32 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.29: QE PHE 50 + HA GLU 60 OK 29 76 50 75 3.2-7.9 1667/5.0=43, 2258/5.4=34, 78/6.9=16, 265/3.0=12 QE PHE 50 - HA GLU 360 lone 0 76 30 0 1.2-9.1 QE PHE 50 - HA GLU 67 far 0 65 0 - 8.3-12.2 QE PHE 50 - HA GLU 367 far 0 65 0 - 8.5-15.1 Violated in 12 structures by 0.93 A. Peak 4132 from fc12no.peaks (8.42, 4.22, 59.32 ppm; 4.05 A): 0 out of 10 assignments used, quality = 0.00: H GLU 53 + HA GLU 60 far 0 60 0 - 4.7-10.5 H ARG 44 + HA GLU 367 far 0 91 0 - 5.1-15.2 H GLU 53 + HA GLU 360 far 0 60 0 - 5.9-11.5 H ASP 120 + HA GLU 360 far 0 60 0 - 7.9-11.7 H GLU 54 + HA GLU 360 far 0 87 0 - 8.3-14.4 H ASP 120 + HA GLU 60 far 0 60 0 - 8.8-13.9 H ARG 44 + HA GLU 67 far 0 91 0 - 8.9-11.6 H ALA 55 + HA GLU 60 far 0 85 0 - 9.0-12.4 H GLU 54 + HA GLU 60 far 0 87 0 - 9.0-13.1 H ALA 55 + HA GLU 360 far 0 85 0 - 9.8-15.1 Violated in 20 structures by 3.18 A. Peak 4133 from fc12no.peaks (6.91, 1.25, 18.25 ppm; 3.82 A): 4 out of 12 assignments used, quality = 0.98: HZ PHE 92 + QB ALA 116 OK 91 93 98 100 1.4-3.7 176=84, 117/2.1=72, 2.2/162=61, 168/2132=32...(13) HE22 GLN 59 + QB ALA 416 OK 49 99 53 95 1.6-7.0 856=55, 1.7/850=40, 3.5/2205=21, 857/4301=19...(16) QD PHE 92 + QB ALA 116 OK 48 96 53 96 2.6-5.1 2.2/162=61, 3.8/176=43, 1687/4.6=35, ~964=26...(12) HE22 GLN 59 + QB ALA 116 OK 38 99 40 95 1.7-6.5 856=42, 1.7/850=36, 3.9/4137=25, 3.5/2206=21...(18) QD PHE 92 - QB ALA 416 far 12 96 13 - 2.3-7.7 H LEU 96 - QB ALA 416 far 9 60 15 - 1.4-9.2 HZ PHE 92 - QB ALA 416 far 7 93 8 - 1.6-8.8 H LEU 96 - QB ALA 116 far 0 60 0 - 4.4-8.9 H PHE 50 - QB ALA 416 far 0 97 0 - 6.5-13.6 HE22 GLN 107 - QB ALA 116 far 0 99 0 - 7.4-11.2 HE22 GLN 107 - QB ALA 416 far 0 99 0 - 8.3-16.7 H PHE 50 - QB ALA 116 far 0 97 0 - 9.3-12.4 Violated in 0 structures by 0.00 A. Peak 4134 from fc12no.peaks (7.68, 1.25, 18.25 ppm; 3.98 A): 0 out of 0 assignments used, quality = 0.00: Peak 4137 from fc12no.peaks (2.12, 1.25, 18.25 ppm; 3.13 A): 3 out of 23 assignments used, quality = 0.65: QB GLN 59 + QB ALA 116 OK 40 98 50 82 1.3-4.5 837/840=22, 2.5/2206=17, 2.5/2205=16, 2.5/2197=15...(14) QB GLN 59 + QB ALA 416 OK 25 98 33 79 1.6-7.5 2.5/2205=18, 5.4/4257=17, 3.9/856=17, 5.4/4262=16...(15) HB2 GLU 60 + QB ALA 416 OK 22 99 30 74 1.2-6.9 3.0/4138=46, 1292/1294=34, 3.0/1622=16, 3.0/1624=7 HB2 PRO 112 - QB ALA 116 far 0 81 0 - 3.4-5.4 QB GLN 105 - QB ALA 416 far 0 73 0 - 4.9-15.4 QB GLU 114 - QB ALA 116 far 0 100 0 - 5.3-6.1 HB3 GLN 64 - QB ALA 416 far 0 78 0 - 5.3-13.4 HB2 LEU 118 - QB ALA 116 far 0 100 0 - 5.4-7.4 HG2 PRO 109 - QB ALA 416 far 0 95 0 - 5.4-14.5 HG3 PRO 97 - QB ALA 416 far 0 85 0 - 5.7-11.0 HB2 GLU 60 - QB ALA 116 far 0 99 0 - 5.7-9.1 QG GLU 90 - QB ALA 416 far 0 81 0 - 5.9-15.0 HB2 LEU 118 - QB ALA 416 far 0 100 0 - 6.2-14.3 HG2 PRO 109 - QB ALA 116 far 0 95 0 - 6.3-8.3 QB GLU 114 - QB ALA 416 far 0 100 0 - 6.5-12.9 HB2 PRO 112 - QB ALA 416 far 0 81 0 - 6.5-9.8 QB GLN 105 - QB ALA 116 far 0 73 0 - 6.6-11.5 HG3 PRO 98 - QB ALA 416 far 0 89 0 - 6.9-15.1 HG3 PRO 97 - QB ALA 116 far 0 85 0 - 7.4-11.8 QG GLU 90 - QB ALA 116 far 0 81 0 - 7.7-12.3 QB GLU 85 - QB ALA 116 far 0 100 0 - 8.8-11.7 HB3 GLN 64 - QB ALA 116 far 0 78 0 - 8.8-13.0 QB GLU 67 - QB ALA 416 far 0 100 0 - 9.5-14.6 Violated in 0 structures by 0.00 A. Peak 4138 from fc12no.peaks (2.36, 1.25, 18.25 ppm; 3.31 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLN 101 - QB ALA 416 far 16 93 18 - 2.6-11.7 HG3 GLU 60 - QB ALA 416 poor 16 99 38 43 1.6-9.0 1.8/1622=24, 3.0/4137=14, 3.7/1624=7, 5.0/1659=4 HG2 GLN 101 - QB ALA 116 far 2 93 3 - 2.5-10.0 HG3 GLU 60 - QB ALA 116 far 0 99 0 - 6.9-9.4 QG GLU 99 - QB ALA 416 far 0 78 0 - 7.1-11.5 QG GLU 99 - QB ALA 116 far 0 78 0 - 8.2-12.5 HG2 GLU 67 - QB ALA 416 far 0 93 0 - 9.8-15.6 HG2 GLU 67 - QB ALA 116 far 0 93 0 - 10.0-16.0 Violated in 12 structures by 1.91 A. Peak 4139 from fc12no.peaks (1.34, 1.25, 18.25 ppm; 3.66 A): 0 out of 6 assignments used, quality = 0.00: HB3 LEU 62 + QB ALA 116 far 4 76 5 - 3.6-7.7 HB3 LEU 62 + QB ALA 416 far 0 76 0 - 5.1-8.5 HB3 LEU 89 + QB ALA 116 far 0 100 0 - 6.8-10.5 HB3 LEU 65 + QB ALA 116 far 0 96 0 - 7.2-11.3 HB3 LEU 65 + QB ALA 416 far 0 96 0 - 7.4-11.2 HB3 LEU 89 + QB ALA 416 far 0 100 0 - 7.8-14.2 Violated in 20 structures by 2.45 A. Peak 4140 from fc12no.peaks (0.53, 1.25, 18.25 ppm; 3.00 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 96 + QB ALA 116 far 16 93 18 - 1.6-6.1 QD1 LEU 96 + QB ALA 416 far 14 93 15 - 1.8-8.9 Violated in 20 structures by 2.19 A. Peak 4141 from fc12no.peaks (0.34, 1.25, 18.25 ppm; 3.39 A): 0 out of 0 assignments used, quality = 0.00: Peak 4142 from fc12no.peaks (1.96, 1.89, 19.36 ppm; 4.14 A): 1 out of 18 assignments used, quality = 0.27: HB2 LEU 65 + QB ALA 61 OK 27 89 33 94 3.6-6.6 3.0/1599=59, 3.1/1597=51, 3.1/1598=40, 2356/4.9=31...(7) HB3 GLN 101 - QB ALA 61 far 2 95 3 - 4.4-11.4 HG LEU 118 - QB ALA 361 far 0 60 0 - 5.0-12.3 HB2 GLU 53 - QB ALA 61 far 0 97 0 - 5.3-10.4 HB2 LEU 65 - QB ALA 361 far 0 89 0 - 6.3-11.7 HB2 PRO 109 - QB ALA 361 far 0 65 0 - 6.5-13.5 HB VAL 104 - QB ALA 61 far 0 100 0 - 6.8-11.5 HB VAL 104 - QB ALA 361 far 0 100 0 - 7.1-13.4 HG LEU 118 - QB ALA 61 far 0 60 0 - 7.2-11.9 HG LEU 122 - QB ALA 361 far 0 60 0 - 8.1-15.8 HB3 GLN 101 - QB ALA 361 far 0 95 0 - 8.4-14.1 QB ARG 70 - QB ALA 61 far 0 92 0 - 8.9-12.7 HB3 PRO 98 - QB ALA 361 far 0 71 0 - 8.9-17.7 HB2 PRO 109 - QB ALA 61 far 0 65 0 - 9.0-13.1 QB ARG 123 - QB ALA 361 far 0 97 0 - 9.0-13.4 QB ARG 123 - QB ALA 61 far 0 97 0 - 9.0-13.0 HB3 PRO 98 - QB ALA 61 far 0 71 0 - 9.4-13.5 HG LEU 122 - QB ALA 61 far 0 60 0 - 9.5-14.1 Violated in 18 structures by 1.59 A. Peak 4143 from fc12no.peaks (1.15, 1.89, 19.36 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: HG13 ILE 100 + QB ALA 61 far 0 85 0 - 6.0-10.6 HG13 ILE 100 + QB ALA 361 far 0 85 0 - 9.3-12.7 Violated in 20 structures by 3.33 A. Peak 4144 from fc12no.peaks (0.98, 1.89, 19.36 ppm; 4.25 A): 1 out of 7 assignments used, quality = 0.52: HG LEU 65 + QB ALA 61 OK 52 99 53 99 2.0-6.0 3.0/4142=64, 2.1/1597=64, 283/277=60, 2.1/1598=49...(10) QG2 VAL 119 - QB ALA 361 far 5 100 5 - 3.6-8.5 QG2 VAL 119 - QB ALA 61 far 0 100 0 - 4.6-7.3 HG LEU 65 - QB ALA 361 far 0 99 0 - 5.2-9.8 QD2 LEU 68 - QB ALA 61 far 0 90 0 - 7.1-9.4 QD2 LEU 87 - QB ALA 361 far 0 90 0 - 7.6-11.0 QD2 LEU 87 - QB ALA 61 far 0 90 0 - 7.7-10.3 Violated in 16 structures by 0.65 A. Peak 4147 from fc12no.peaks (8.09, 1.89, 19.36 ppm; 3.96 A): 0 out of 1 assignment used, quality = 0.00: H ALA 102 + QB ALA 61 far 0 99 0 - 7.5-12.9 Violated in 20 structures by 5.99 A. Peak 4148 from fc12no.peaks (7.81, 1.89, 19.36 ppm; 4.02 A): 1 out of 7 assignments used, quality = 0.83: H ALA 61 + QB ALA 61 OK 83 83 100 100 2.0-2.3 2.9=100 H ALA 61 - QB ALA 361 poor 17 83 28 73 2.6-6.7 4.1/1607=51, 172/1671=13, 4217/5.9=8, 6.7/1596=8...(10) H GLU 114 - QB ALA 361 far 0 83 0 - 4.6-10.2 H LEU 118 - QB ALA 361 far 0 73 0 - 4.8-12.2 H LEU 118 - QB ALA 61 far 0 73 0 - 7.5-11.9 H GLU 114 - QB ALA 61 far 0 83 0 - 7.8-11.5 H ARG 123 - QB ALA 361 far 0 100 0 - 9.8-15.0 Violated in 0 structures by 0.00 A. Peak 4150 from fc12no.peaks (4.31, 1.43, 19.52 ppm; 4.40 A increased from 3.91 A): 1 out of 8 assignments used, quality = 0.69: HB THR 56 + QB ALA 55 OK 69 83 85 98 3.3-4.4 3.0/2106=64, 4.1/1707=62, 5.9=41, 4.4/4151=39...(8) HA ARG 123 - QB ALA 355 far 11 90 13 - 1.8-12.3 HA LEU 122 - QB ALA 355 far 5 100 5 - 4.5-14.1 HB THR 56 - QB ALA 355 far 0 83 0 - 5.4-18.2 HA ARG 123 - QB ALA 55 far 0 90 0 - 6.7-14.1 HA ALA 61 - QB ALA 55 far 0 99 0 - 8.1-11.6 HA GLN 107 - QB ALA 355 far 0 89 0 - 8.5-21.9 HA LEU 122 - QB ALA 55 far 0 100 0 - 9.8-17.1 Violated in 7 structures by 0.21 A. Peak 4151 from fc12no.peaks (7.60, 1.43, 19.52 ppm; 5.15 A increased from 4.57 A): 1 out of 7 assignments used, quality = 0.84: H GLY 57 + QB ALA 55 OK 84 90 93 100 3.8-5.6 3.6/2106=75, 5.8=71, 4.6/1707=70, 2124/2.1=69...(10) H GLY 57 - QB ALA 355 far 7 90 8 - 4.9-16.0 HE21 GLN 59 - QB ALA 355 far 0 87 0 - 5.5-12.8 H ALA 95 - QB ALA 355 far 0 93 0 - 6.8-14.5 HE21 GLN 101 - QB ALA 355 far 0 81 0 - 7.0-15.7 HE21 GLN 59 - QB ALA 55 far 0 87 0 - 7.3-10.5 HE21 GLN 101 - QB ALA 55 far 0 81 0 - 9.8-12.7 Violated in 6 structures by 0.06 A. Peak 4152 from fc12no.peaks (1.46, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 0.76: QB ALA 55 + QB ALA 55 OK 76 76 - 100 Peak 4153 from fc12no.peaks (1.34, 1.43, 19.52 ppm; 3.65 A): 0 out of 0 assignments used, quality = 0.00: Peak 4154 from fc12no.peaks (2.82, 3.79, 61.11 ppm; 5.25 A): 0 out of 3 assignments used, quality = 0.00: QD ARG 48 + HA ARG 366 far 0 42 0 - 6.1-16.2 HB2 ASP 120 + HA GLU 113 far 0 86 0 - 7.2-11.2 QD ARG 48 + HA ARG 66 far 0 42 0 - 7.7-12.6 Violated in 20 structures by 4.18 A. Peak 4155 from fc12no.peaks (0.54, 3.79, 61.11 ppm; 3.84 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 96 + HA GLU 413 far 0 100 0 - 5.2-12.2 QD1 LEU 96 + HA GLU 113 far 0 100 0 - 5.6-9.7 Violated in 20 structures by 2.98 A. Peak 4156 from fc12no.peaks (0.29, 3.79, 61.11 ppm; 4.17 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 62 + HA GLU 413 far 7 99 8 - 4.2-7.1 QD2 LEU 62 + HA GLU 113 far 5 99 5 - 4.3-6.7 QD2 LEU 62 + HA ARG 66 far 4 55 8 - 3.7-7.9 HB3 ARG 44 + HA ARG 366 far 0 56 0 - 5.4-16.7 QD2 LEU 62 + HA ARG 366 far 0 55 0 - 5.5-8.9 QD1 LEU 73 + HA ARG 66 far 0 51 0 - 5.5-8.0 HB3 ARG 44 + HA ARG 66 far 0 56 0 - 5.7-10.7 QD1 LEU 73 + HA ARG 366 far 0 51 0 - 6.1-9.0 Violated in 19 structures by 0.51 A. Peak 4158 from fc12no.peaks (8.60, 3.79, 61.11 ppm; 4.40 A): 1 out of 12 assignments used, quality = 0.31: H CYS 69 + HA ARG 66 OK 31 47 75 89 2.9-4.1 4.0/2541=46, 4.0/2546=36, 959/6.5=29, 199/3.6=26...(8) H GLU 60 - HA GLU 413 far 10 70 15 - 4.1-10.3 H LEU 65 - HA ARG 66 far 3 33 10 - 4.4-5.6 HE ARG 44 - HA ARG 66 far 2 27 8 - 3.9-9.0 H LEU 65 - HA GLU 413 far 0 70 0 - 4.7-13.1 H GLU 60 - HA GLU 113 far 0 70 0 - 6.4-9.9 H LEU 65 - HA GLU 113 far 0 70 0 - 6.5-13.6 H CYS 69 - HA ARG 366 far 0 47 0 - 6.6-10.7 H LEU 65 - HA ARG 366 far 0 33 0 - 6.7-11.2 HE ARG 44 - HA ARG 366 far 0 27 0 - 8.5-14.0 H GLN 105 - HA GLU 413 far 0 67 0 - 8.6-20.5 H GLU 60 - HA ARG 366 far 0 33 0 - 9.5-14.2 Violated in 0 structures by 0.00 A. Peak 4159 from fc12no.peaks (2.27, 0.88, 20.20 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.28: HG3 GLU 76 + QG2 VAL 377 OK 28 89 35 90 1.9-5.8 2.5/1731=62, ~2779=32, 2753/2.1=27, ~2754=19...(7) HG3 GLU 76 - QG2 VAL 77 far 2 89 3 - 3.4-5.3 HG2 PRO 40 - QG2 VAL 77 far 0 100 0 - 6.9-10.3 HG3 GLU 85 - QG2 VAL 77 far 0 99 0 - 8.6-12.5 HG3 GLU 67 - QG2 VAL 377 far 0 95 0 - 9.8-14.3 Violated in 13 structures by 0.74 A. Peak 4160 from fc12no.peaks (7.78, 0.88, 20.20 ppm; 4.10 A): 1 out of 2 assignments used, quality = 1.00: H VAL 77 + QG2 VAL 77 OK 100 100 100 100 1.8-3.9 4.0=100 H VAL 77 - QG2 VAL 377 far 2 100 3 - 4.3-7.8 Violated in 0 structures by 0.00 A. Peak 4161 from fc12no.peaks (8.24, 1.61, 20.52 ppm; 3.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 4163 from fc12no.peaks (7.60, 1.61, 20.52 ppm; 3.99 A): 1 out of 8 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.3 2.9=100 HE21 GLN 59 - QB ALA 395 poor 19 87 40 56 1.3-6.3 849/5.9=22, 851/5.9=17, 847/2059=17, 3355/5.5=5...(8) H GLY 57 - QB ALA 395 poor 18 90 20 - 2.9-8.6 HE21 GLN 101 - QB ALA 95 far 14 81 18 - 3.5-6.5 H ALA 95 - QB ALA 395 far 14 93 15 - 3.2-11.5 H GLY 57 - QB ALA 95 far 2 90 3 - 4.0-9.0 HE21 GLN 59 - QB ALA 95 far 0 87 0 - 4.4-10.3 HE21 GLN 101 - QB ALA 395 far 0 81 0 - 6.0-13.3 Violated in 0 structures by 0.00 A. Peak 4166 from fc12no.peaks (4.10, 1.61, 20.52 ppm; 3.96 A): 1 out of 13 assignments used, quality = 0.37: HA TYR 52 + QB ALA 95 OK 37 100 38 98 3.0-5.6 2.5/1713=65, 2.9/1727=48, 3.7/246=35, 5.3/1718=33...(12) HA TYR 52 - QB ALA 395 far 15 100 15 - 2.9-9.0 HD2 PRO 58 - QB ALA 395 far 5 97 5 - 3.8-7.9 HD2 PRO 58 - QB ALA 95 far 0 97 0 - 4.7-8.6 HA ALA 63 - QB ALA 395 far 0 100 0 - 5.0-8.0 HA ALA 63 - QB ALA 95 far 0 100 0 - 6.3-9.2 HA GLN 64 - QB ALA 95 far 0 87 0 - 6.7-9.8 HA GLN 64 - QB ALA 395 far 0 87 0 - 7.2-11.0 HA GLU 114 - QB ALA 395 far 0 92 0 - 7.6-11.5 HA GLU 114 - QB ALA 95 far 0 92 0 - 7.9-12.7 HA ALA 102 - QB ALA 95 far 0 57 0 - 8.7-10.6 HA GLU 85 - QB ALA 95 far 0 60 0 - 9.7-13.2 HA GLU 85 - QB ALA 395 far 0 60 0 - 9.7-13.9 Violated in 9 structures by 0.43 A. Peak 4167 from fc12no.peaks (3.78, 1.61, 20.52 ppm; 4.94 A increased from 4.39 A): 3 out of 15 assignments used, quality = 1.00: HA3 GLY 94 + QB ALA 95 OK 100 100 100 100 4.6-5.0 4.9=100 HA2 GLY 94 + QB ALA 95 OK 65 65 100 100 4.1-4.8 4.9=100 HA LEU 62 + QB ALA 95 OK 59 100 63 94 3.1-5.7 2369/1711=64, 2368/4168=46, 4.9/3310=34, 428/1728=30...(8) HA LEU 62 - QB ALA 395 far 10 100 10 - 3.2-8.3 HA2 GLY 94 - QB ALA 395 far 10 65 15 - 3.0-13.6 HA3 GLY 94 - QB ALA 395 far 5 100 5 - 3.8-14.1 HA GLU 113 - QB ALA 395 far 5 93 5 - 5.0-8.3 HD3 PRO 112 - QB ALA 95 far 0 78 0 - 5.8-11.0 HA GLU 113 - QB ALA 95 far 0 93 0 - 5.8-10.5 HD3 PRO 112 - QB ALA 395 far 0 78 0 - 7.8-11.4 HA VAL 104 - QB ALA 95 far 0 94 0 - 8.1-11.8 HA ARG 66 - QB ALA 95 far 0 90 0 - 8.4-10.6 HA LEU 45 - QB ALA 95 far 0 81 0 - 8.9-11.7 HA VAL 104 - QB ALA 395 far 0 94 0 - 9.1-15.4 HA ARG 66 - QB ALA 395 far 0 90 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 4168 from fc12no.peaks (0.76, 1.61, 20.52 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.21: QD1 LEU 65 + QB ALA 95 OK 21 97 23 99 3.3-5.9 2.1/1711=70, 284/278=64, 2394/3232=48, 2401/1728=28...(12) QD1 LEU 65 - QB ALA 395 far 5 97 5 - 3.4-7.8 QD2 LEU 89 - QB ALA 95 far 0 65 0 - 5.5-9.2 QD2 LEU 89 - QB ALA 395 far 0 65 0 - 6.5-10.8 QD1 LEU 87 - QB ALA 95 far 0 71 0 - 8.5-11.4 QD1 LEU 87 - QB ALA 395 far 0 71 0 - 8.7-12.2 Violated in 14 structures by 0.53 A. Peak 4169 from fc12no.peaks (0.59, 1.61, 20.52 ppm; 5.40 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.94: QD2 LEU 65 + QB ALA 95 OK 94 99 95 100 2.0-5.2 2.1/4168=98, 281/278=92, 4295=73, 2011/2008=63...(18) QD2 LEU 65 - QB ALA 395 poor 8 99 30 27 3.7-7.6 272/267=20, 272/267=6, 2407/1726=1 HG2 ARG 44 - QB ALA 95 far 0 96 0 - 9.7-13.3 Violated in 0 structures by 0.00 A. Peak 4170 from fc12no.peaks (1.03, 1.61, 20.52 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 68 + QB ALA 95 far 0 92 0 - 6.6-8.4 QD1 LEU 68 + QB ALA 395 far 0 92 0 - 8.1-11.1 Violated in 20 structures by 2.74 A. Peak 4171 from fc12no.peaks (1.95, 1.61, 20.52 ppm; 4.39 A): 0 out of 17 assignments used, quality = 0.00: HB2 LEU 65 + QB ALA 95 far 2 100 3 - 4.3-6.9 HB3 GLN 101 + QB ALA 95 far 0 100 0 - 5.1-7.6 HB2 LEU 93 + QB ALA 95 far 0 85 0 - 5.6-7.2 HB2 LEU 93 + QB ALA 395 far 0 85 0 - 6.3-14.0 HB VAL 104 + QB ALA 95 far 0 90 0 - 6.3-10.0 HB2 LEU 65 + QB ALA 395 far 0 100 0 - 6.6-11.3 HB3 GLN 101 + QB ALA 395 far 0 100 0 - 6.8-14.9 HG LEU 118 + QB ALA 95 far 0 92 0 - 6.9-11.5 HG LEU 118 + QB ALA 395 far 0 92 0 - 7.3-12.6 HB2 GLU 53 + QB ALA 95 far 0 73 0 - 7.4-9.6 HB VAL 104 + QB ALA 395 far 0 90 0 - 7.4-14.6 HB2 GLU 53 + QB ALA 395 far 0 73 0 - 7.4-13.0 QB ARG 123 + QB ALA 395 far 0 73 0 - 8.2-12.8 QB ARG 123 + QB ALA 95 far 0 73 0 - 8.8-11.9 QB ARG 46 + QB ALA 95 far 0 71 0 - 9.2-11.4 HG LEU 122 + QB ALA 395 far 0 92 0 - 9.3-15.2 HG LEU 122 + QB ALA 95 far 0 92 0 - 9.5-13.0 Violated in 19 structures by 0.47 A. Peak 4172 from fc12no.peaks (2.33, 1.61, 20.52 ppm; 4.52 A): 0 out of 10 assignments used, quality = 0.00: HG3 GLU 60 - QB ALA 95 poor 14 68 20 - 2.9-9.4 HG3 GLU 60 - QB ALA 395 lone 1 68 38 5 1.4-7.1 5.0/1725=5 HB VAL 88 - QB ALA 95 far 0 100 0 - 5.0-9.6 HB VAL 88 - QB ALA 395 far 0 100 0 - 5.3-9.7 QG GLU 99 - QB ALA 95 far 0 97 0 - 7.8-9.6 QG GLU 99 - QB ALA 395 far 0 97 0 - 8.3-13.7 QB GLN 107 - QB ALA 95 far 0 60 0 - 8.3-12.3 QB GLN 107 - QB ALA 395 far 0 60 0 - 9.1-14.6 HB2 LEU 87 - QB ALA 395 far 0 100 0 - 9.5-14.2 HB2 LEU 87 - QB ALA 95 far 0 100 0 - 9.5-12.4 Violated in 7 structures by 0.23 A. Peak 4173 from fc12no.peaks (2.72, 1.61, 20.52 ppm; 3.64 A): 0 out of 5 assignments used, quality = 0.00: HG2 GLN 64 + QB ALA 95 far 2 99 3 - 3.8-9.5 HG2 GLN 64 + QB ALA 395 far 0 99 0 - 4.7-10.3 HB3 ASP 120 + QB ALA 95 far 0 100 0 - 6.9-11.3 HB3 ASP 120 + QB ALA 395 far 0 100 0 - 8.0-10.1 HA ARG 44 + QB ALA 95 far 0 94 0 - 9.6-11.6 Violated in 19 structures by 1.64 A. Peak 4174 from fc12no.peaks (2.87, 1.61, 20.52 ppm; 3.77 A): 1 out of 6 assignments used, quality = 0.36: HB3 HIS 51 + QB ALA 95 OK 36 99 38 98 2.4-5.8 3.0/1718=59, 2046=44, 1.8/2051=38, 4.3/1727=33...(14) HB3 HIS 51 - QB ALA 395 far 0 99 0 - 4.7-12.6 QD ARG 48 - QB ALA 395 far 0 71 0 - 6.0-15.7 QD ARG 48 - QB ALA 95 far 0 71 0 - 6.1-9.4 HB3 CYS 49 - QB ALA 95 far 0 89 0 - 7.5-9.7 HB3 CYS 49 - QB ALA 395 far 0 89 0 - 9.5-16.6 Violated in 14 structures by 0.64 A. Peak 4177 from fc12no.peaks (0.94, -0.07, 21.49 ppm; 4.43 A): 1 out of 8 assignments used, quality = 0.84: HB3 LEU 96 + QD2 LEU 96 OK 84 84 100 100 1.9-3.0 3.1=100 HB3 LEU 96 - QD2 LEU 396 far 11 84 13 - 3.3-11.5 QD1 LEU 118 - QD2 LEU 96 far 10 99 10 - 4.1-7.6 QD2 LEU 118 - QD2 LEU 96 far 4 73 5 - 4.0-8.2 QD1 LEU 118 - QD2 LEU 396 far 2 99 3 - 3.5-12.7 QD2 LEU 118 - QD2 LEU 396 far 2 73 3 - 4.6-12.3 QD1 LEU 93 - QD2 LEU 96 far 0 100 0 - 5.4-7.7 QD1 LEU 93 - QD2 LEU 396 far 0 100 0 - 5.8-14.7 Violated in 0 structures by 0.00 A. Peak 4178 from fc12no.peaks (2.09, -0.07, 21.49 ppm; 4.34 A): 2 out of 18 assignments used, quality = 0.86: HB3 PRO 58 + QD2 LEU 96 OK 77 94 85 96 1.6-5.7 2139/3949=54, 245/252=36, 2140/1753=34, 2175/167=27...(15) HG3 PRO 97 + QD2 LEU 96 OK 38 95 40 100 3.2-6.3 2.3/3327=78, 2.3/3413=55, 1.8/1748=49, 3410=46...(15) QB GLN 59 - QD2 LEU 396 poor 19 78 43 58 2.4-7.3 170/183=17, 3.9/3347=13, 159/167=11, 152/153=10...(10) HB3 PRO 58 - QD2 LEU 396 poor 15 94 23 72 1.7-7.6 ~4242=31, 3.0/1751=21, 2173/240=17, 2140/1753=9...(12) HG3 PRO 97 - QD2 LEU 396 far 5 95 5 - 3.2-12.7 HG3 PRO 98 - QD2 LEU 396 far 2 93 3 - 4.4-17.6 QB GLN 59 - QD2 LEU 96 far 0 78 0 - 5.0-9.2 HG3 PRO 98 - QD2 LEU 96 far 0 93 0 - 5.4-9.9 HG2 PRO 109 - QD2 LEU 96 far 0 86 0 - 5.6-10.6 HB2 PRO 112 - QD2 LEU 96 far 0 97 0 - 5.9-9.6 QB GLN 105 - QD2 LEU 96 far 0 99 0 - 5.9-8.7 QB GLU 114 - QD2 LEU 96 far 0 68 0 - 6.0-10.1 HB2 GLU 125 - QD2 LEU 96 far 0 60 0 - 7.0-13.4 HB2 PRO 112 - QD2 LEU 396 far 0 97 0 - 7.4-11.7 QB GLU 114 - QD2 LEU 396 far 0 68 0 - 7.8-13.6 QB GLN 105 - QD2 LEU 396 far 0 99 0 - 8.2-16.9 HG2 PRO 109 - QD2 LEU 396 far 0 86 0 - 8.4-16.7 QG PRO 126 - QD2 LEU 96 far 0 82 0 - 10.0-14.5 Violated in 3 structures by 0.13 A. Peak 4180 from fc12no.peaks (4.06, -0.07, 21.49 ppm; 4.16 A): 1 out of 5 assignments used, quality = 0.98: HA LEU 96 + QD2 LEU 96 OK 98 98 100 100 1.7-3.5 3.7=100 HA LEU 96 - QD2 LEU 396 far 15 98 15 - 1.6-11.0 HA GLU 114 - QD2 LEU 96 far 0 57 0 - 6.5-11.1 HA GLU 114 - QD2 LEU 396 far 0 57 0 - 8.1-13.8 HA GLU 90 - QD2 LEU 96 far 0 82 0 - 8.7-12.2 Violated in 0 structures by 0.00 A. Peak 4181 from fc12no.peaks (3.81, -0.07, 21.49 ppm; 4.77 A increased from 4.49 A): 3 out of 20 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 96 OK 96 96 100 100 2.5-4.8 4.8=96, 1.8/3327=94, 4.8/1743=65, 3.8/931=63...(18) HD3 PRO 58 + QD2 LEU 396 OK 58 98 63 95 1.4-5.2 4242/3.1=72, 2156/1753=31, 2160/240=22, 2161/252=17...(16) HD3 PRO 58 + QD2 LEU 96 OK 43 98 48 93 1.8-7.9 3.0/4178=38, 2156/1753=36, 2160/240=28, 2161/252=23...(15) HD3 PRO 98 - QD2 LEU 396 far 11 62 18 - 3.2-15.8 HA3 GLY 94 - QD2 LEU 396 far 8 84 10 - 2.3-14.8 HA3 GLY 94 - QD2 LEU 96 far 8 84 10 - 4.9-7.5 HA VAL 104 - QD2 LEU 96 far 7 97 8 - 4.7-8.1 HD2 PRO 97 - QD2 LEU 396 poor 7 96 23 33 1.6-11.7 2061/2060=16, 3413=11, 6.4/3311=7, 3423/240=2 HA GLU 54 - QD2 LEU 96 far 5 73 8 - 4.2-8.2 HA GLU 54 - QD2 LEU 396 far 2 73 3 - 5.0-9.3 HD3 PRO 98 - QD2 LEU 96 far 2 62 3 - 3.9-8.3 HA GLU 113 - QD2 LEU 96 far 0 98 0 - 5.6-10.4 HA GLU 113 - QD2 LEU 396 far 0 98 0 - 6.1-10.9 HA LEU 62 - QD2 LEU 96 far 0 68 0 - 6.2-10.9 HA LEU 62 - QD2 LEU 396 far 0 68 0 - 7.8-11.4 HA VAL 104 - QD2 LEU 396 far 0 97 0 - 7.8-15.8 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 8.0-12.0 HA ARG 48 - QD2 LEU 96 far 0 65 0 - 8.5-12.8 HD3 PRO 112 - QD2 LEU 396 far 0 100 0 - 9.8-14.9 HA2 GLY 110 - QD2 LEU 96 far 0 95 0 - 9.9-14.3 Violated in 0 structures by 0.00 A. Peak 4184 from fc12no.peaks (1.82, -0.63, 21.81 ppm; 4.46 A): 4 out of 13 assignments used, quality = 0.99: HG LEU 84 + QD2 LEU 73 OK 87 97 90 100 1.4-4.8 2.1/3067=71, ~2997=54, 2993/2.1=50, ~4247=37...(25) HG LEU 87 + QD2 LEU 73 OK 76 90 85 100 1.4-5.5 ~3115=68, 3132=55, 2.1/3133=53, 3100/1102=46...(22) HG LEU 84 + QD2 LEU 373 OK 38 97 40 99 2.1-7.6 2.1/3067=80, ~4312=71, 2993/2.1=35, 321/2938=24...(15) HG LEU 87 + QD2 LEU 373 OK 36 90 40 100 3.1-6.3 2.1/4222=75, ~4270=67, ~4229=65, ~4280=61...(16) HG LEU 86 - QD2 LEU 73 far 15 85 18 - 3.1-6.4 HB3 ARG 74 - QD2 LEU 73 far 10 68 15 - 4.4-6.8 HG LEU 86 - QD2 LEU 373 far 2 85 3 - 3.4-10.7 HB3 ARG 74 - QD2 LEU 373 far 0 68 0 - 5.4-8.3 HG2 GLN 91 - QD2 LEU 73 far 0 85 0 - 7.6-12.4 HB3 GLU 41 - QD2 LEU 73 far 0 63 0 - 8.7-10.3 HG3 PRO 112 - QD2 LEU 373 far 0 97 0 - 9.1-14.0 HG2 GLN 91 - QD2 LEU 373 far 0 85 0 - 9.2-13.0 HG3 PRO 112 - QD2 LEU 73 far 0 97 0 - 9.3-12.7 Violated in 0 structures by 0.00 A. Peak 4185 from fc12no.peaks (3.25, -0.63, 21.81 ppm; 4.55 A): 2 out of 6 assignments used, quality = 0.84: HA LEU 73 + QD2 LEU 73 OK 80 80 100 100 2.6-4.1 4.1=100 HD2 ARG 70 + QD2 LEU 373 OK 24 63 45 85 1.2-6.0 ~2582=31, 2601/207=16, 2606/5.2=15, 1914/2.1=15...(20) HD2 ARG 70 - QD2 LEU 73 poor 13 63 43 49 1.5-6.2 2570/3067=12, 2570/4186=9, 2606/5.0=8, 2601/207=7...(12) HA LEU 73 - QD2 LEU 373 far 0 80 0 - 5.1-8.8 HB2 PHE 47 - QD2 LEU 73 far 0 80 0 - 7.1-11.5 HB2 PHE 47 - QD2 LEU 373 far 0 80 0 - 9.4-13.0 Violated in 0 structures by 0.00 A. Peak 4188 from fc12no.peaks (2.28, 0.98, 21.81 ppm; 3.24 A): 2 out of 14 assignments used, quality = 0.98: HB VAL 119 + QG2 VAL 119 OK 97 97 100 100 2.1-2.1 2.1=100 HG2 PRO 58 + QG2 VAL 119 OK 42 83 58 88 1.7-4.3 2.3/2131=31, 2.3/1758=29, ~2139=24, 2.3/2140=20...(11) HG2 PRO 58 - QG2 VAL 419 poor 19 83 23 - 2.3-8.0 HG2 PRO 97 - QG2 VAL 119 far 2 100 3 - 3.5-8.1 HB VAL 119 - QG2 VAL 419 far 2 97 3 - 2.2-11.7 QG GLU 54 - QG2 VAL 119 far 2 89 3 - 3.2-7.7 HG2 PRO 97 - QG2 VAL 419 far 0 100 0 - 3.9-11.6 QG GLU 54 - QG2 VAL 419 far 0 89 0 - 4.2-11.0 HG3 GLU 114 - QG2 VAL 119 far 0 97 0 - 5.8-9.9 QB GLN 107 - QG2 VAL 119 far 0 87 0 - 6.2-9.1 QG GLU 125 - QG2 VAL 119 far 0 76 0 - 7.1-11.0 HB2 GLN 64 - QG2 VAL 419 far 0 100 0 - 7.6-15.3 QB GLN 107 - QG2 VAL 419 far 0 87 0 - 8.0-15.4 QG GLU 125 - QG2 VAL 419 far 0 76 0 - 8.7-16.6 Violated in 0 structures by 0.00 A. Peak 4190 from fc12no.peaks (6.77, 0.98, 21.81 ppm; 4.48 A): 0 out of 0 assignments used, quality = 0.00: Peak 4191 from fc12no.peaks (7.85, 0.98, 21.81 ppm; 4.50 A): 1 out of 4 assignments used, quality = 0.37: H LEU 118 + QG2 VAL 119 OK 37 92 40 100 3.4-5.9 4239/2.1=71, 531/3979=71, 3916/6.2=35, 6.5=34...(12) H LEU 118 - QG2 VAL 419 far 0 92 0 - 5.0-13.9 H GLU 114 - QG2 VAL 119 far 0 85 0 - 6.3-9.7 H GLU 114 - QG2 VAL 419 far 0 85 0 - 9.8-14.5 Violated in 10 structures by 0.42 A. Peak 4192 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 1.5-3.3 4.1=100 H ALA 55 - QG2 VAL 419 far 12 98 13 - 1.5-10.9 H ASP 120 - QG2 VAL 419 far 2 100 3 - 2.4-12.3 H ALA 55 - QG2 VAL 119 far 0 98 0 - 6.9-9.9 Violated in 0 structures by 0.00 A. Peak 4193 from fc12no.peaks (0.52, 0.91, 21.81 ppm; 3.31 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 96 + QG1 VAL 88 far 0 87 0 - 6.2-9.0 QD1 LEU 96 + QG1 VAL 388 far 0 87 0 - 8.8-10.9 Violated in 20 structures by 2.62 A. Peak 4194 from fc12no.peaks (4.43, 0.91, 21.81 ppm; 3.81 A): 1 out of 11 assignments used, quality = 0.99: HA VAL 77 + QG1 VAL 77 OK 99 99 100 100 2.0-2.8 3.2=100 HA VAL 77 - QG1 VAL 377 far 5 99 5 - 3.9-6.4 HA PHE 47 - QG1 VAL 88 far 0 100 0 - 6.3-9.7 HA SER 79 - QG1 VAL 77 far 0 94 0 - 7.1-7.8 HB2 SER 79 - QG1 VAL 77 far 0 94 0 - 7.6-9.2 HA SER 79 - QG1 VAL 377 far 0 94 0 - 7.9-10.8 HA PHE 47 - QG1 VAL 388 far 0 100 0 - 8.3-11.7 HA3 GLY 57 - QG1 VAL 88 far 0 98 0 - 8.3-13.1 HA3 GLY 57 - QG1 VAL 388 far 0 98 0 - 8.7-14.2 HB2 SER 79 - QG1 VAL 377 far 0 94 0 - 8.8-12.0 HA PRO 109 - QG1 VAL 88 far 0 57 0 - 9.4-12.5 Violated in 0 structures by 0.00 A. Peak 4195 from fc12no.peaks (8.59, 0.91, 21.81 ppm; 3.76 A): 0 out of 6 assignments used, quality = 0.00: H CYS 69 + QG1 VAL 88 far 0 99 0 - 5.0-7.7 H GLU 60 + QG1 VAL 388 far 0 90 0 - 5.2-8.6 H CYS 69 + QG1 VAL 388 far 0 99 0 - 6.3-9.5 H GLU 60 + QG1 VAL 88 far 0 90 0 - 7.2-8.9 H CYS 69 + QG1 VAL 377 far 0 99 0 - 9.3-12.7 H GLY 39 + QG1 VAL 77 far 0 90 0 - 10.0-14.8 Violated in 20 structures by 2.16 A. Peak 4197 from fc12no.peaks (1.31, 0.90, 21.81 ppm; 3.66 A): 1 out of 12 assignments used, quality = 0.89: HB3 LEU 62 + QG1 VAL 88 OK 89 99 95 96 1.2-3.8 3.1/4207=45, 3.0/2288=34, 2297/4.1=33, 3.1/2270=31...(12) HB3 LEU 62 - QG1 VAL 388 poor 17 99 23 75 3.0-8.4 3.1/4300=54, 3.1/2262=14, 2284/4207=9, 770/2270=7...(9) HB3 LEU 89 - QG1 VAL 88 poor 16 67 33 73 2.9-5.5 3.9/3166=41, 6.4=19, 4.6/4205=12, 7.5/2768=12...(8) HG3 GLN 91 - QG1 VAL 388 poor 15 62 25 - 1.4-8.0 HG3 GLN 91 - QG1 VAL 88 poor 15 62 43 57 1.7-6.3 1155/1159=22, 5.4/1169=21, 1.8/3147=14, 7.8/150=10...(6) HB3 LEU 89 - QG1 VAL 388 far 0 67 0 - 5.7-10.7 QG2 THR 56 - QG1 VAL 388 far 0 73 0 - 7.0-10.8 QG2 THR 56 - QG1 VAL 88 far 0 73 0 - 7.9-10.0 Violated in 3 structures by 0.11 A. Peak 4198 from fc12no.peaks (1.57, 0.90, 21.81 ppm; 3.73 A): 2 out of 15 assignments used, quality = 0.62: QG ARG 66 + QG1 VAL 88 OK 44 84 53 99 2.3-6.1 2.1/4199=53, ~3145=36, 4230/2.1=35, ~4231=34...(21) QG ARG 66 + QG1 VAL 388 OK 32 84 45 84 0.9-7.4 4283/4282=33, 2.1/4199=24, 4230/2.1=18, ~2425=12...(15) QB ALA 63 - QG1 VAL 388 poor 17 75 45 51 1.4-6.1 5.9/4300=22, 7.8/4282=11, 900/4205=9, ~3151=7...(8) QG ARG 74 - QG1 VAL 77 poor 15 93 73 22 2.7-3.7 4.3/1004=12, 7.7/2770=7, 8.4/3146=4, ~2775=1 QG ARG 74 - QG1 VAL 377 lone 2 93 30 8 3.6-5.3 7.7/2770=5, 5.8/3146=3 QB ALA 63 - QG1 VAL 88 far 0 75 0 - 4.5-5.8 QG ARG 66 - QG1 VAL 377 far 0 85 0 - 8.1-13.2 HB2 LEU 96 - QG1 VAL 88 far 0 62 0 - 8.2-12.3 QG ARG 74 - QG1 VAL 88 far 0 93 0 - 8.2-12.6 QG ARG 74 - QG1 VAL 388 far 0 93 0 - 8.5-14.1 HB2 LEU 96 - QG1 VAL 388 far 0 62 0 - 8.7-14.0 Violated in 7 structures by 0.43 A. Peak 4199 from fc12no.peaks (1.88, 0.90, 21.81 ppm; 3.36 A): 1 out of 10 assignments used, quality = 0.38: QB ARG 66 + QG1 VAL 88 OK 38 91 43 99 1.8-4.5 2425/2.1=37, ~4234=32, ~3844=30, ~2429=30...(23) QB ARG 66 - QG1 VAL 388 poor 18 91 25 77 1.6-7.0 2.1/4198=16, 6.3/4282=15, 2425/2.1=15, 2426=11...(17) QB ALA 61 - QG1 VAL 88 far 2 88 3 - 3.3-6.5 QB ALA 61 - QG1 VAL 388 far 0 88 0 - 5.0-6.7 HB2 LYS 80 - QG1 VAL 377 far 0 100 0 - 5.4-9.8 HB2 LYS 80 - QG1 VAL 77 far 0 100 0 - 6.2-8.8 HB3 PRO 109 - QG1 VAL 88 far 0 97 0 - 7.2-10.2 HG LEU 96 - QG1 VAL 88 far 0 100 0 - 7.5-12.0 QB ARG 66 - QG1 VAL 377 far 0 92 0 - 8.3-12.2 HG LEU 96 - QG1 VAL 388 far 0 100 0 - 9.8-13.4 Violated in 18 structures by 1.04 A. Peak 4200 from fc12no.peaks (2.29, 0.90, 21.81 ppm; 3.49 A): 4 out of 15 assignments used, quality = 0.96: HG3 GLU 76 + QG1 VAL 77 OK 72 98 88 84 2.0-3.5 2753=38, 1.8/2754=33, 2755/4.0=28, 2.5/3146=21...(7) HB VAL 88 + QG1 VAL 88 OK 57 57 100 100 2.1-2.1 2.1=100 HG3 GLU 76 + QG1 VAL 377 OK 54 98 70 79 1.8-3.9 2753=32, ~1731=27, 4159/2.1=25, 1.8/2754=22...(7) HB2 LEU 89 + QG1 VAL 88 OK 24 65 55 69 2.6-5.2 3.9/3166=37, 6.4=16, 4.6/4205=11, 7.5/2768=10...(8) HB2 GLN 64 - QG1 VAL 388 far 2 97 3 - 3.6-11.2 HB VAL 88 - QG1 VAL 388 far 1 57 3 - 3.5-7.5 HB2 GLN 64 - QG1 VAL 88 far 0 97 0 - 5.3-8.0 HB2 LEU 89 - QG1 VAL 388 far 0 65 0 - 5.8-9.9 HG3 GLU 114 - QG1 VAL 88 far 0 75 0 - 6.1-11.6 HG2 PRO 40 - QG1 VAL 77 far 0 68 0 - 6.5-11.6 HG2 PRO 40 - QG1 VAL 377 far 0 68 0 - 8.3-14.4 HG2 PRO 40 - QG1 VAL 88 far 0 67 0 - 9.5-14.2 QB GLN 107 - QG1 VAL 88 far 0 99 0 - 9.6-12.6 HB VAL 119 - QG1 VAL 88 far 0 75 0 - 9.7-13.9 HG2 GLU 41 - QG1 VAL 77 far 0 76 0 - 9.8-15.2 Violated in 0 structures by 0.00 A. Peak 4201 from fc12no.peaks (3.14, 0.90, 21.81 ppm; 4.05 A): 0 out of 8 assignments used, quality = 0.00: HD3 ARG 70 + QG1 VAL 377 far 0 76 0 - 4.7-7.8 HD3 ARG 70 + QG1 VAL 388 far 0 75 0 - 5.7-11.8 HD3 ARG 70 + QG1 VAL 77 far 0 76 0 - 6.2-9.1 HD3 ARG 70 + QG1 VAL 88 far 0 75 0 - 6.2-11.9 HA CYS 69 + QG1 VAL 88 far 0 70 0 - 6.8-9.0 HA CYS 69 + QG1 VAL 388 far 0 70 0 - 7.1-11.6 HA CYS 69 + QG1 VAL 377 far 0 71 0 - 9.0-12.4 HA CYS 69 + QG1 VAL 77 far 0 71 0 - 9.2-10.7 Violated in 20 structures by 1.33 A. Peak 4202 from fc12no.peaks (3.80, 0.90, 21.81 ppm; 3.66 A increased from 3.25 A): 3 out of 17 assignments used, quality = 0.89: HA LEU 62 + QG1 VAL 88 OK 73 86 90 94 1.7-4.2 3.0/4197=37, 3.9/4207=35, 1852/150=26, 4.3/2288=26...(13) HA ARG 66 + QG1 VAL 88 OK 37 100 38 100 1.5-5.2 4234/2.1=82, 2.5/4199=47, 2430=37, ~3145=29...(24) HD3 PRO 112 + QG1 VAL 88 OK 34 99 35 99 2.7-5.7 2.3/3777=66, 2.3/3789=52, 3.0/3796=51, 3.0/3794=43...(13) HA LEU 62 - QG1 VAL 388 far 13 86 15 - 3.3-7.5 HA ARG 66 - QG1 VAL 388 far 5 100 5 - 3.0-8.7 HA3 GLY 94 - QG1 VAL 388 far 0 96 0 - 4.6-13.3 HA GLU 113 - QG1 VAL 88 far 0 100 0 - 4.7-7.8 HA GLU 113 - QG1 VAL 388 far 0 100 0 - 5.8-9.2 HA LYS 80 - QG1 VAL 377 far 0 98 0 - 6.7-9.4 HD3 PRO 112 - QG1 VAL 388 far 0 99 0 - 6.8-9.6 HA LYS 80 - QG1 VAL 77 far 0 98 0 - 6.8-7.7 HA3 GLY 94 - QG1 VAL 88 far 0 96 0 - 7.7-10.6 HD3 PRO 58 - QG1 VAL 388 far 0 90 0 - 8.3-12.8 HA2 GLY 110 - QG1 VAL 88 far 0 82 0 - 8.6-11.5 HA LYS 80 - QG1 VAL 88 far 0 98 0 - 9.4-13.6 HD3 PRO 58 - QG1 VAL 88 far 0 90 0 - 9.6-12.1 HA ARG 66 - QG1 VAL 377 far 0 100 0 - 9.6-14.1 Violated in 1 structures by 0.00 A. Peak 4203 from fc12no.peaks (7.19, 0.90, 21.81 ppm; 3.80 A): 0 out of 7 assignments used, quality = 0.00: HZ PHE 47 + QG1 VAL 388 far 10 97 10 - 3.3-9.9 HZ PHE 47 + QG1 VAL 88 far 0 97 0 - 4.1-5.9 H LEU 86 + QG1 VAL 88 far 0 100 0 - 4.7-7.4 H LEU 86 + QG1 VAL 388 far 0 100 0 - 6.5-10.7 HD1 TRP 72 + QG1 VAL 77 far 0 95 0 - 6.8-9.9 HD1 TRP 72 + QG1 VAL 88 far 0 94 0 - 8.0-12.1 HD1 TRP 72 + QG1 VAL 377 far 0 95 0 - 8.5-12.0 Violated in 20 structures by 0.94 A. Peak 4205 from fc12no.peaks (7.73, 0.90, 21.81 ppm; 4.65 A increased from 4.14 A): 3 out of 8 assignments used, quality = 0.96: H GLU 90 + QG1 VAL 88 OK 82 94 88 100 3.5-5.6 404/4.1=61, 405/4.0=50, 403/1159=43, 407/5.7=37...(15) H ALA 63 + QG1 VAL 88 OK 67 99 70 96 4.0-5.4 5.1/4207=39, 4.6/4197=38, 176/886=37, 3.6/4202=37...(11) H ALA 63 + QG1 VAL 388 OK 41 99 45 91 1.7-8.5 5.1/4300=49, 906/4282=33, 897/3794=31, 5.1/2262=14...(13) H GLU 90 - QG1 VAL 388 far 16 94 18 - 2.0-10.8 H HIS 51 - QG1 VAL 88 far 0 98 0 - 7.3-11.0 H ALA 117 - QG1 VAL 88 far 0 67 0 - 7.5-10.3 H HIS 51 - QG1 VAL 388 far 0 98 0 - 9.2-12.9 H ALA 117 - QG1 VAL 388 far 0 67 0 - 9.7-12.7 Violated in 0 structures by 0.00 A. Peak 4206 from fc12no.peaks (8.08, 0.90, 21.81 ppm; 4.28 A): 0 out of 4 assignments used, quality = 0.00: H LEU 84 + QG1 VAL 88 far 0 62 0 - 7.0-9.5 H LEU 84 + QG1 VAL 77 far 0 63 0 - 7.3-9.4 H LEU 84 + QG1 VAL 377 far 0 63 0 - 8.6-10.7 H LEU 84 + QG1 VAL 388 far 0 62 0 - 9.0-11.4 Violated in 20 structures by 3.05 A. Peak 4207 from fc12no.peaks (0.93, 0.28, 24.07 ppm; 3.06 A): 1 out of 12 assignments used, quality = 0.51: QG1 VAL 88 + QD2 LEU 62 OK 51 79 68 95 1.2-4.3 2.1/3148=45, 4.1/2314=23, 2288/2.1=20, 4.0/1124=18...(19) QG1 VAL 88 - QD2 LEU 362 far 12 79 15 - 2.4-5.2 HB3 LEU 96 - QD2 LEU 62 far 0 98 0 - 4.3-11.1 QD1 LEU 93 - QD2 LEU 62 far 0 98 0 - 4.5-10.0 QD1 LEU 93 - QD2 LEU 362 far 0 98 0 - 5.2-11.3 HB3 LEU 96 - QD2 LEU 362 far 0 98 0 - 5.3-11.8 QD1 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.8-10.1 QD2 LEU 118 - QD2 LEU 62 far 0 93 0 - 8.1-10.2 QD1 LEU 118 - QD2 LEU 362 far 0 99 0 - 8.2-11.5 QD2 LEU 118 - QD2 LEU 362 far 0 93 0 - 8.5-11.1 QG2 ILE 100 - QD2 LEU 62 far 0 62 0 - 9.0-12.3 QG2 ILE 100 - QD2 LEU 362 far 0 62 0 - 9.6-11.8 Violated in 16 structures by 0.51 A. Peak 4208 from fc12no.peaks (1.27, 0.28, 24.07 ppm; 3.42 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 91 - QD2 LEU 62 poor 13 99 23 59 1.6-7.4 3216/2374=19, 3215/2361=15, 5.4/2317=11, 5.2/2312=11...(8) HG3 GLN 91 - QD2 LEU 362 poor 8 99 30 28 1.7-8.9 3216/2374=8, 5.2/2312=8, 3215/4281=7, 5.4/1172=5 QB ALA 116 - QD2 LEU 62 far 0 64 0 - 3.7-5.3 QB ALA 116 - QD2 LEU 362 far 0 64 0 - 4.1-6.1 QG2 THR 56 - QD2 LEU 62 far 0 97 0 - 5.3-8.1 QG2 THR 56 - QD2 LEU 362 far 0 97 0 - 5.5-8.4 Violated in 17 structures by 0.47 A. Peak 4209 from fc12no.peaks (1.88, 0.28, 24.07 ppm; 4.07 A increased from 3.62 A): 2 out of 8 assignments used, quality = 0.81: QB ALA 61 + QD2 LEU 62 OK 70 86 83 100 1.6-5.0 4145/4215=59, 4146/4216=53, 1670/4.4=45, 1595=42...(24) QB ALA 61 + QD2 LEU 362 OK 35 86 43 95 1.6-5.6 4146/166=42, 4145/147=35, 1595=23, 1596/2.1=22...(23) QB ARG 66 - QD2 LEU 62 far 12 92 13 - 3.1-7.1 HG LEU 96 - QD2 LEU 62 far 2 100 3 - 4.3-9.9 QB ARG 66 - QD2 LEU 362 far 2 92 3 - 4.3-7.3 HG LEU 96 - QD2 LEU 362 far 0 100 0 - 5.3-10.1 HB3 PRO 109 - QD2 LEU 62 far 0 96 0 - 7.3-10.0 HB3 PRO 109 - QD2 LEU 362 far 0 96 0 - 8.0-12.1 Violated in 4 structures by 0.08 A. Peak 4210 from fc12no.peaks (2.11, 0.28, 24.07 ppm; 4.16 A increased from 3.51 A): 4 out of 19 assignments used, quality = 0.98: HB2 PRO 112 + QD2 LEU 62 OK 92 96 95 100 2.0-4.3 3752=76, 3792/2.1=74, 2.3/3747=69, 2.3/3746=66...(29) QB GLN 59 + QD2 LEU 362 OK 54 100 55 98 1.3-6.7 2.5/2267=56, 881/4.8=40, 2.5/4211=27, 2.5/2289=22...(24) QB GLN 59 + QD2 LEU 62 OK 39 100 40 98 2.1-5.3 ~2198=33, 2.5/2289=27, ~2196=26, 2275/2.1=24...(24) HB2 PRO 112 + QD2 LEU 362 OK 22 96 23 100 3.9-5.8 4264=78, 1.8/4266=77, 2.3/4268=73, 4265/2.1=72...(15) HB2 GLU 60 - QD2 LEU 62 far 9 86 10 - 4.0-7.9 HB2 GLU 60 - QD2 LEU 362 far 6 86 8 - 3.1-7.8 QB GLU 85 - QD2 LEU 62 far 0 91 0 - 6.6-10.1 QB GLU 114 - QD2 LEU 62 far 0 99 0 - 6.7-9.5 QB GLU 85 - QD2 LEU 362 far 0 91 0 - 6.7-10.7 QB GLU 67 - QD2 LEU 362 far 0 92 0 - 6.9-10.4 QB GLU 67 - QD2 LEU 62 far 0 92 0 - 7.1-9.5 QB GLU 114 - QD2 LEU 362 far 0 99 0 - 7.4-10.2 HG2 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.6-11.1 HG2 PRO 109 - QD2 LEU 362 far 0 100 0 - 7.8-12.9 HB2 LEU 118 - QD2 LEU 62 far 0 93 0 - 9.2-12.0 HG3 PRO 97 - QD2 LEU 62 far 0 98 0 - 9.2-14.3 QB GLN 105 - QD2 LEU 62 far 0 93 0 - 9.4-14.3 QB GLN 105 - QD2 LEU 362 far 0 93 0 - 9.7-15.5 HG3 PRO 97 - QD2 LEU 362 far 0 98 0 - 9.7-13.4 Violated in 0 structures by 0.00 A. Peak 4211 from fc12no.peaks (2.46, 0.28, 24.07 ppm; 4.08 A): 2 out of 8 assignments used, quality = 0.40: HG3 GLN 59 + QD2 LEU 362 OK 25 99 30 86 1.3-7.3 880/4.8=36, 2207/2.1=31, 2.5/4210=17, 3.7/2289=17...(12) HG3 GLN 59 + QD2 LEU 62 OK 20 99 25 81 3.0-6.9 2207/2.1=27, 3.7/2289=20, ~2208=18, 880/888=15...(12) HG2 GLU 113 - QD2 LEU 362 poor 20 96 23 91 2.8-7.2 1.8/3834=46, 3833=25, 3840/2.1=20, 7.0/4266=19...(12) HG2 GLU 113 - QD2 LEU 62 far 5 96 5 - 3.5-7.3 QB GLU 90 - QD2 LEU 62 far 4 89 5 - 3.8-10.1 HG3 GLN 64 - QD2 LEU 362 far 2 64 3 - 3.6-8.8 QB GLU 90 - QD2 LEU 362 far 0 89 0 - 4.4-11.2 HG3 GLN 64 - QD2 LEU 62 far 0 64 0 - 4.9-8.2 Violated in 7 structures by 0.22 A. Peak 4212 from fc12no.peaks (3.02, 0.28, 24.07 ppm; 4.78 A increased from 4.03 A): 2 out of 6 assignments used, quality = 0.65: HB3 PHE 92 + QD2 LEU 62 OK 56 64 88 100 1.3-7.0 2.4/2308=64, 4.4/166=60, 3.0/3228=43, 1.8/3238=43...(19) HB3 PHE 92 + QD2 LEU 362 OK 21 64 38 88 2.3-7.3 2.4/147=26, 1.8/3238=19, 3237=18, 3.0/3228=18...(15) HD3 ARG 66 - QD2 LEU 362 far 12 92 13 - 3.2-10.5 HD3 ARG 66 - QD2 LEU 62 far 5 92 5 - 4.6-9.0 HB3 PHE 47 - QD2 LEU 362 far 0 96 0 - 6.9-13.7 HB3 PHE 47 - QD2 LEU 62 far 0 96 0 - 7.3-11.1 Violated in 3 structures by 0.11 A. Peak 4213 from fc12no.peaks (3.83, 0.28, 24.07 ppm; 3.45 A): 0 out of 17 assignments used, quality = 0.00: HA ARG 66 + QD2 LEU 62 far 2 67 3 - 3.7-7.9 HA GLU 113 + QD2 LEU 362 far 0 62 0 - 4.2-7.1 HA GLU 113 + QD2 LEU 62 far 0 62 0 - 4.3-6.7 HD3 PRO 112 + QD2 LEU 62 far 0 81 0 - 4.4-6.9 HA ARG 48 + QD2 LEU 62 far 0 98 0 - 5.2-10.8 HA ARG 66 + QD2 LEU 362 far 0 67 0 - 5.5-8.9 HD3 PRO 112 + QD2 LEU 362 far 0 81 0 - 5.5-8.9 HA ARG 48 + QD2 LEU 362 far 0 98 0 - 5.7-12.1 HD3 PRO 58 + QD2 LEU 62 far 0 96 0 - 6.2-9.6 HD3 PRO 58 + QD2 LEU 362 far 0 96 0 - 6.4-9.7 HD2 PRO 97 + QD2 LEU 62 far 0 98 0 - 7.4-12.6 HD2 PRO 97 + QD2 LEU 362 far 0 98 0 - 7.8-11.9 HA GLU 54 + QD2 LEU 62 far 0 99 0 - 8.2-12.6 HA2 GLY 110 + QD2 LEU 62 far 0 98 0 - 9.1-12.5 HA GLU 54 + QD2 LEU 362 far 0 99 0 - 9.1-13.9 HA GLU 81 + QD2 LEU 62 far 0 98 0 - 9.9-15.1 HA2 GLY 110 + QD2 LEU 362 far 0 98 0 - 10.0-14.1 Violated in 20 structures by 0.90 A. Peak 4217 from fc12no.peaks (7.80, 0.28, 24.07 ppm; 5.22 A increased from 4.39 A): 2 out of 6 assignments used, quality = 0.95: H ALA 61 + QD2 LEU 62 OK 87 95 93 100 2.1-5.8 177/4.4=76, 178/5.1=66, 2.9/4209=59, 5.8/779=47...(16) H ALA 61 + QD2 LEU 362 OK 61 95 68 95 3.0-6.5 2.9/4209=29, 177/888=28, ~1596=23, 178/904=22...(19) H GLY 94 - QD2 LEU 362 poor 18 67 28 - 1.1-10.7 H GLY 94 - QD2 LEU 62 poor 18 67 33 82 4.0-10.4 4.5/1173=34, 7.0/4212=25, 6.8/3228=24, 437/3238=22...(6) H GLU 114 - QD2 LEU 62 far 0 62 0 - 5.6-8.1 H GLU 114 - QD2 LEU 362 far 0 62 0 - 6.3-9.3 Violated in 1 structures by 0.02 A. Peak 4219 from fc12no.peaks (8.88, 0.28, 24.07 ppm; 4.53 A): 0 out of 0 assignments used, quality = 0.00: Peak 4224 from fc12no.peaks (1.82, 0.99, 24.39 ppm; 3.83 A): 3 out of 14 assignments used, quality = 0.99: HG LEU 87 + QD2 LEU 87 OK 90 90 100 100 2.1-2.1 2.1=100 HG LEU 87 + QD2 LEU 387 OK 88 90 100 97 1.3-3.7 3127=40, 2.1/3109=37, 3.0/354=25, ~3109=22...(21) HG LEU 84 + QD2 LEU 387 OK 21 99 30 70 1.9-5.9 2993/4280=28, 321/3114=23, 3.7/3124=17, ~4272=11...(10) HG LEU 84 - QD2 LEU 87 far 17 99 18 - 2.8-6.2 HG LEU 86 - QD2 LEU 87 far 2 85 3 - 3.6-8.0 HG LEU 86 - QD2 LEU 387 far 2 85 3 - 3.8-8.7 HG2 GLN 91 - QD2 LEU 87 far 0 92 0 - 4.5-8.9 HB3 ARG 74 - QD2 LEU 87 far 0 66 0 - 5.0-9.1 HG2 GLN 91 - QD2 LEU 387 far 0 92 0 - 5.1-9.5 HG3 PRO 112 - QD2 LEU 387 far 0 99 0 - 6.1-10.6 HB3 ARG 74 - QD2 LEU 387 far 0 66 0 - 6.4-9.4 HG3 PRO 112 - QD2 LEU 87 far 0 99 0 - 7.1-9.9 HB3 GLU 41 - QD2 LEU 87 far 0 61 0 - 8.2-12.0 HB3 GLU 41 - QD2 LEU 387 far 0 61 0 - 9.5-13.5 Violated in 0 structures by 0.00 A. Peak 4225 from fc12no.peaks (2.36, 0.99, 24.39 ppm; 4.56 A): 0 out of 6 assignments used, quality = 0.00: HG2 GLU 85 + QD2 LEU 387 far 7 66 10 - 4.3-8.4 HG2 GLU 67 + QD2 LEU 387 far 0 96 0 - 5.0-9.9 HG2 GLU 85 + QD2 LEU 87 far 0 66 0 - 5.4-8.6 HG2 GLU 67 + QD2 LEU 87 far 0 96 0 - 5.7-9.3 HG2 GLU 76 + QD2 LEU 87 far 0 74 0 - 7.4-13.2 HG2 GLU 76 + QD2 LEU 387 far 0 74 0 - 9.1-12.8 Violated in 17 structures by 0.77 A. Peak 4226 from fc12no.peaks (3.79, 0.99, 24.39 ppm; 4.15 A): 1 out of 10 assignments used, quality = 0.58: HA ARG 66 + QD2 LEU 87 OK 58 98 70 85 1.5-5.5 3.6/956=46, 2431/2.1=34, 4234/6.6=25, 3845/6.6=21...(9) HA ARG 66 - QD2 LEU 387 poor 12 98 43 28 2.2-6.3 2431/3109=11, ~2427=8, 3131/354=5, ~2413=4 HA LYS 80 - QD2 LEU 387 far 0 99 0 - 5.3-8.6 HA LEU 62 - QD2 LEU 87 far 0 94 0 - 5.9-9.2 HA LYS 80 - QD2 LEU 87 far 0 99 0 - 6.0-10.1 HD3 PRO 112 - QD2 LEU 387 far 0 93 0 - 6.0-10.9 HA LEU 62 - QD2 LEU 387 far 0 94 0 - 6.6-10.1 HD3 PRO 112 - QD2 LEU 87 far 0 93 0 - 6.8-9.9 HA GLU 113 - QD2 LEU 387 far 0 99 0 - 9.4-13.3 HA3 GLY 94 - QD2 LEU 87 far 0 99 0 - 9.8-15.1 Violated in 1 structures by 0.07 A. Peak 4230 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 = 0.92: QG ARG 66 + QG2 VAL 88 OK 86 93 93 100 1.4-4.5 3.4/4234=76, 2.1/3145=71, 2411=61, 942/944=45...(19) QG ARG 66 + QG2 VAL 388 OK 45 93 55 87 1.3-6.9 2411=32, 4198/2.1=24, 2.1/2425=23, 2.5/3150=19...(15) QB ALA 63 - QG2 VAL 88 far 9 63 15 - 4.1-6.4 QB ALA 63 - QG2 VAL 388 poor 9 63 45 32 1.9-7.3 2.1/3151=14, 4198/2.1=13, ~4205=8 QG ARG 74 - QG2 VAL 88 far 0 98 0 - 6.0-10.8 QG ARG 74 - QG2 VAL 388 far 0 98 0 - 7.2-11.8 Violated in 0 structures by 0.00 A. Peak 4231 from fc12no.peaks (1.84, 1.11, 24.39 ppm; 3.36 A): 2 out of 10 assignments used, quality = 0.73: QB ARG 66 + QG2 VAL 88 OK 66 71 95 99 1.5-3.4 2.5/4234=66, 2425=36, 3147/2.1=34, 3.3/944=31...(18) QB ARG 66 + QG2 VAL 388 OK 21 71 45 66 1.3-6.1 2.1/3144=16, 3147/2.1=15, 2425=14, 3.2/3150=10...(13) HG2 GLN 91 - QG2 VAL 388 far 15 100 15 - 2.2-7.4 HG2 GLN 91 - QG2 VAL 88 far 10 100 10 - 3.2-5.9 HG LEU 87 - QG2 VAL 88 far 8 65 13 - 1.6-5.1 HG LEU 87 - QG2 VAL 388 far 8 65 13 - 2.0-7.1 HG3 PRO 112 - QG2 VAL 88 far 7 93 8 - 2.8-6.6 HG LEU 84 - QG2 VAL 88 far 0 89 0 - 4.8-8.1 HG3 PRO 112 - QG2 VAL 388 far 0 93 0 - 5.0-9.3 HG LEU 84 - QG2 VAL 388 far 0 89 0 - 6.6-8.8 Violated in 0 structures by 0.00 A. Peak 4232 from fc12no.peaks (2.53, 1.11, 24.39 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.29: HG2 PRO 112 + QG2 VAL 88 OK 29 100 30 97 2.8-5.3 3789/2.1=56, ~3777=46, ~3796=36, 3788=34...(11) HB3 CYS 69 - QG2 VAL 88 far 11 71 15 - 3.0-6.2 HB3 CYS 69 - QG2 VAL 388 far 5 71 8 - 3.7-8.6 HG2 PRO 112 - QG2 VAL 388 far 0 100 0 - 4.0-8.5 Violated in 19 structures by 0.95 A. Peak 4233 from fc12no.peaks (3.13, 1.11, 24.39 ppm; 4.11 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + QG2 VAL 88 far 0 95 0 - 4.8-7.5 HA CYS 69 + QG2 VAL 388 far 0 95 0 - 5.3-9.8 HB2 PHE 92 + QG2 VAL 88 far 0 65 0 - 5.6-7.5 HB2 PHE 92 + QG2 VAL 388 far 0 65 0 - 6.6-9.3 Violated in 20 structures by 1.31 A. Peak 4234 from fc12no.peaks (3.79, 1.11, 24.39 ppm; 3.02 A): 1 out of 12 assignments used, quality = 0.87: HA ARG 66 + QG2 VAL 88 OK 87 99 90 98 1.2-3.8 2429=69, 2.5/3145=39, 3.0/944=27, 3845/2.1=21...(21) HA LEU 62 - QG2 VAL 88 far 17 96 18 - 1.9-5.1 HA ARG 66 - QG2 VAL 388 far 5 99 5 - 1.8-7.8 HA LEU 62 - QG2 VAL 388 far 0 96 0 - 4.1-7.7 HD3 PRO 112 - QG2 VAL 88 far 0 95 0 - 4.3-6.5 HD3 PRO 112 - QG2 VAL 388 far 0 95 0 - 5.5-10.1 HA GLU 113 - QG2 VAL 88 far 0 100 0 - 5.9-9.7 HA3 GLY 94 - QG2 VAL 388 far 0 100 0 - 6.9-13.3 HA GLU 113 - QG2 VAL 388 far 0 100 0 - 7.6-11.4 HA LYS 80 - QG2 VAL 88 far 0 100 0 - 7.9-12.1 HA3 GLY 94 - QG2 VAL 88 far 0 100 0 - 8.8-11.0 HA LYS 80 - QG2 VAL 388 far 0 100 0 - 9.7-12.9 Violated in 2 structures by 0.04 A. Peak 4235 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 poor 16 78 30 68 2.5-5.9 4.6/944=27, 6.4/4234=19, 6.0/3145=17, 938/3148=15...(8) H CYS 69 - QG2 VAL 88 far 7 87 8 - 3.2-6.0 H LEU 65 - QG2 VAL 388 far 2 78 3 - 3.7-8.0 HE ARG 44 - QG2 VAL 88 far 0 68 0 - 4.6-8.3 H CYS 69 - QG2 VAL 388 far 0 87 0 - 5.1-7.7 H GLU 60 - QG2 VAL 388 far 0 63 0 - 6.8-10.8 HE ARG 44 - QG2 VAL 388 far 0 68 0 - 7.3-11.2 H GLU 60 - QG2 VAL 88 far 0 63 0 - 7.5-10.0 Violated in 8 structures by 0.18 A. Peak 4236 from fc12no.peaks (7.32, 1.11, 24.39 ppm; 3.66 A): 0 out of 2 assignments used, quality = 0.00: H TRP 72 + QG2 VAL 88 far 0 81 0 - 6.9-9.8 H TRP 72 + QG2 VAL 388 far 0 81 0 - 7.8-11.3 Violated in 20 structures by 4.94 A. Peak 4237 from fc12no.peaks (7.22, 1.11, 24.39 ppm; 3.59 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QG2 VAL 88 far 14 81 18 - 2.8-5.3 QD PHE 47 + QG2 VAL 388 far 0 81 0 - 4.1-7.9 Violated in 19 structures by 0.82 A. Peak 4238 from fc12no.peaks (0.54, 1.09, 24.72 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.3-3.6 3319=100, 2.1/3949=90, 2.1/3952=87, 1754/2.1=83...(14) QD1 LEU 96 - QG1 VAL 419 far 2 100 3 - 3.2-11.2 Violated in 0 structures by 0.00 A. Peak 4239 from fc12no.peaks (7.84, 1.09, 24.72 ppm; 4.58 A increased from 4.07 A): 1 out of 4 assignments used, quality = 0.96: H LEU 118 + QG1 VAL 119 OK 96 99 98 100 3.0-4.8 531/3969=88, 4191/2.1=75, 574/1298=38, 3916/6.2=37...(13) H LEU 118 - QG1 VAL 419 far 2 99 3 - 4.0-14.8 H GLU 114 - QG1 VAL 119 far 0 96 0 - 6.2-8.3 H GLU 114 - QG1 VAL 419 far 0 96 0 - 7.5-15.2 Violated in 2 structures by 0.01 A. Peak 4240 from fc12no.peaks (6.51, 1.09, 24.72 ppm; 4.43 A): 0 out of 2 assignments used, quality = 0.00: QE TYR 52 - QG1 VAL 119 poor 19 65 33 87 1.7-6.1 238/2.1=60, 240/3949=47, 239/3319=28, 2168/2133=8 QE TYR 52 - QG1 VAL 419 far 11 65 18 - 1.8-8.4 Violated in 14 structures by 0.71 A. Peak 4241 from fc12no.peaks (6.78, 3.81, 50.28 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 4242 from fc12no.peaks (0.93, 3.81, 50.28 ppm; 4.27 A): 0 out of 10 assignments used, quality = 0.00: HB3 LEU 96 - HD3 PRO 58 far 14 97 15 - 3.8-10.5 HB3 LEU 96 - HD3 PRO 358 poor 12 97 23 54 2.3-7.2 3.1/1751=19, 3336=12, 3.0/3341=10, 3.8/2162=9...(10) QD2 LEU 118 - HD3 PRO 358 far 0 90 0 - 5.9-13.2 QD1 LEU 93 - HD3 PRO 358 far 0 100 0 - 6.3-13.7 QD1 LEU 118 - HD3 PRO 58 far 0 100 0 - 6.6-12.9 QD1 LEU 118 - HD3 PRO 358 far 0 100 0 - 7.0-13.6 QD2 LEU 118 - HD3 PRO 58 far 0 90 0 - 7.3-12.7 QD1 LEU 93 - HD3 PRO 58 far 0 100 0 - 7.9-15.0 QG1 VAL 88 - HD3 PRO 358 far 0 73 0 - 8.3-12.8 QG1 VAL 88 - HD3 PRO 58 far 0 73 0 - 9.6-12.1 Violated in 16 structures by 1.10 A. Peak 4243 from fc12no.peaks (2.23, 2.72, 41.55 ppm; 4.00 A): 0 out of 1 assignment used, quality = 0.00: HG3 GLU 113 + HB3 ASP 120 far 0 100 0 - 7.0-11.8 Violated in 20 structures by 8.66 A. Peak 4244 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 - 6.4-13.3 Violated in 20 structures by 8.65 A. Peak 4245 from fc12no.peaks (8.35, 2.80, 41.55 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 4246 from fc12no.peaks (8.37, 2.72, 41.55 ppm; 4.53 A): 1 out of 2 assignments used, quality = 0.68: H ASP 120 + HB3 ASP 120 OK 68 68 100 100 2.1-3.0 4.0=100 H ASP 120 - HB3 ASP 420 far 2 68 3 - 4.1-15.7 Violated in 0 structures by 0.00 A. Peak 4247 from fc12no.peaks (0.83, 1.76, 41.15 ppm; 4.17 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 - QB LEU 84 lone 4 99 28 16 3.5-6.4 1931/2938=15, 241/1902=1 QD1 LEU 89 - QB LEU 84 far 0 89 0 - 5.5-8.7 QD1 LEU 89 - QB LEU 384 far 0 89 0 - 7.5-11.3 Violated in 18 structures by 0.73 A. Peak 4249 from fc12no.peaks (7.98, 1.76, 41.15 ppm; 4.47 A): 1 out of 4 assignments used, quality = 0.35: H ARG 70 + QB LEU 384 OK 35 89 45 89 2.6-7.4 4.7/3005=38, 196/3008=37, 222/285=34, 3.3/2581=16...(12) H ARG 70 - QB LEU 84 poor 7 89 25 30 3.6-6.6 990/3117=11, 991/1897=4, 195/203=4, 990/2.3=3...(11) H LEU 73 - QB LEU 84 far 2 95 3 - 4.7-7.9 H LEU 73 - QB LEU 384 far 0 95 0 - 5.9-8.3 Violated in 11 structures by 0.89 A. Peak 4250 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 - 6.5-11.7 QD1 LEU 96 + HG3 GLU 113 far 0 100 0 - 7.2-12.4 Violated in 20 structures by 5.77 A. Peak 4251 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 113 far 0 100 0 - 7.0-11.5 QD1 LEU 96 + HG2 GLU 413 far 0 100 0 - 7.1-11.7 Violated in 20 structures by 5.04 A. Peak 4254 from fc12no.peaks (6.93, 2.08, 33.13 ppm; 3.76 A): 2 out of 7 assignments used, quality = 0.48: HE22 GLN 59 + HB3 PRO 58 OK 29 89 35 94 1.9-7.2 866/3.0=39, 167/3.9=27, ~843=27, 1.7/848=25...(14) HE22 GLN 59 + HB3 PRO 358 OK 27 89 45 67 2.2-6.4 856/1620=13, 1.7/848=13, 854=11, 866/2153=10...(14) QD PHE 92 - HB3 PRO 358 far 9 94 10 - 1.8-9.7 QD PHE 92 - HB3 PRO 58 far 9 94 10 - 3.3-7.6 H LEU 96 - HB3 PRO 58 far 7 97 8 - 3.7-8.5 H LEU 96 - HB3 PRO 358 poor 6 97 23 26 0.8-11.8 2162/3.0=7, 1183/1.8=4, ~3341=4, ~3344=4...(8) HE22 GLN 107 - HB3 PRO 58 far 0 57 0 - 9.9-15.2 Violated in 4 structures by 0.05 A. Peak 4255 from fc12no.peaks (2.24, 2.08, 33.13 ppm; 3.89 A): 2 out of 9 assignments used, quality = 0.85: 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 29 79 38 98 1.5-7.0 2.3/2153=21, 2.3/2143=18, 4261/1.8=17, 2.3/124=16...(38) QG GLU 54 - HB3 PRO 58 far 2 72 3 - 4.2-10.0 HB VAL 119 - HB3 PRO 58 far 0 57 0 - 4.2-8.1 QG GLU 54 - HB3 PRO 358 far 0 72 0 - 4.9-11.5 HB VAL 119 - HB3 PRO 358 far 0 57 0 - 5.2-10.4 HG3 GLU 113 - HB3 PRO 58 far 0 85 0 - 6.8-12.6 HG3 GLU 114 - HB3 PRO 58 far 0 57 0 - 8.3-13.0 HG3 GLU 113 - HB3 PRO 358 far 0 85 0 - 8.5-13.2 Violated in 0 structures by 0.00 A. Peak 4256 from fc12no.peaks (2.35, 2.08, 33.13 ppm; 4.04 A): 0 out of 8 assignments used, quality = 0.00: HG3 GLU 60 + HB3 PRO 358 far 7 96 8 - 2.8-9.7 HG2 GLN 101 + HB3 PRO 358 far 3 57 5 - 1.8-13.9 HG2 GLN 101 + HB3 PRO 58 far 0 57 0 - 5.7-11.3 HG3 GLU 60 + HB3 PRO 58 far 0 96 0 - 6.0-9.0 QG GLU 99 + HB3 PRO 58 far 0 97 0 - 6.5-11.8 QG GLU 99 + HB3 PRO 358 far 0 97 0 - 7.6-12.7 HB VAL 88 + HB3 PRO 358 far 0 75 0 - 9.5-14.4 HB VAL 88 + HB3 PRO 58 far 0 75 0 - 9.8-12.9 Violated in 18 structures by 1.61 A. Peak 4258 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 - 4.8-14.6 QD1 LEU 118 + HB3 PRO 58 far 0 77 0 - 4.9-9.9 QD1 LEU 93 + HB3 PRO 58 far 0 83 0 - 6.9-12.5 QD1 LEU 118 + HB3 PRO 358 far 0 77 0 - 7.7-12.2 HG LEU 65 + HB3 PRO 358 far 0 68 0 - 8.3-14.5 HG LEU 65 + HB3 PRO 58 far 0 68 0 - 8.5-12.6 Violated in 20 structures by 3.12 A. Peak 4260 from fc12no.peaks (6.92, 2.39, 33.13 ppm; 4.78 A increased from 4.03 A): 4 out of 10 assignments used, quality = 0.96: HE22 GLN 59 + HB2 PRO 58 OK 77 99 78 100 3.0-6.8 866/3.0=67, 167/3.9=48, ~843=46, 4254/1.8=44...(18) HZ PHE 92 + HB2 PRO 58 OK 55 60 93 100 2.4-5.1 2.2/2170=73, 168=60, ~157=58, 116/2.3=49...(15) HE22 GLN 59 + HB2 PRO 358 OK 46 99 55 84 1.6-6.1 4254/1.8=41, 866/2134=15, ~848=15, 167/2172=13...(14) QD PHE 92 + HB2 PRO 58 OK 32 100 33 99 2.1-7.8 3.8/168=73, 2.2/2170=73, ~157=58, ~2175=40...(9) H LEU 96 - HB2 PRO 58 far 12 93 13 - 4.2-9.2 H LEU 96 - HB2 PRO 358 poor 11 93 28 42 1.8-11.0 2162/3.0=12, 4254/1.8=9, ~3341=7, ~3344=6...(8) QD PHE 92 - HB2 PRO 358 far 10 100 10 - 3.5-9.0 HZ PHE 92 - HB2 PRO 358 far 2 60 3 - 5.0-10.0 HE22 GLN 107 - HB2 PRO 58 far 0 81 0 - 8.7-14.8 H PHE 50 - HB2 PRO 358 far 0 68 0 - 9.5-15.1 Violated in 0 structures by 0.00 A. Peak 4261 from fc12no.peaks (2.23, 2.39, 33.13 ppm; 4.53 A): 2 out of 6 assignments used, quality = 0.77: HG2 PRO 58 + HB2 PRO 58 OK 68 68 100 100 2.3-2.7 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 29 68 43 100 0.8-7.5 4255/1.8=24, 2.3/2134=23, 2.3/2144=22, ~2153=20...(39) QG GLU 54 - HB2 PRO 58 far 0 60 0 - 5.5-10.7 QG GLU 54 - HB2 PRO 358 far 0 60 0 - 5.5-13.0 HG3 GLU 113 - HB2 PRO 58 far 0 97 0 - 5.6-11.1 HG3 GLU 113 - HB2 PRO 358 far 0 97 0 - 7.8-12.1 Violated in 0 structures by 0.00 A. Peak 4263 from fc12no.peaks (1.05, 2.39, 33.13 ppm; 4.09 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HB2 PRO 358 far 0 99 0 - 9.3-14.9 Violated in 20 structures by 9.32 A. Peak 4272 from fc12no.peaks (1.76, 0.73, 27.63 ppm; 3.91 A): 3 out of 18 assignments used, quality = 0.99: QB LEU 84 + QD1 LEU 87 OK 97 97 100 100 1.2-3.4 2.5/3123=75, 3.1/3097=44, 322=39, 3114/2.1=30...(27) QB LEU 84 + QD1 LEU 387 OK 63 97 68 95 1.3-4.9 2998/3049=66, 3114/2.1=25, 1782/4186=20, 4248/2431=16...(22) HG2 ARG 70 + QD1 LEU 87 OK 36 83 53 82 1.3-5.2 2574=37, 2.5/2573=23, 1.8/2572=23, 3114/2.1=11...(14) ?HB3 LEU 73 - QD1 LEU 87 poor 17 26 65 - 2.4-5.4 HB2 LEU 86 - QD1 LEU 87 far 15 99 15 - 3.9-5.8 HG2 ARG 70 - QD1 LEU 387 poor 12 83 33 45 2.5-7.5 3.0/2570=12, 2.5/2573=10, 3.0/2567=9, 1.8/2572=9...(10) HB2 LEU 86 - QD1 LEU 387 far 2 99 3 - 2.2-10.7 QE MET 83 - QD1 LEU 87 far 0 96 0 - 4.2-6.6 QE MET 83 - QD1 LEU 387 far 0 96 0 - 5.9-8.7 HB2 LEU 62 - QD1 LEU 87 far 0 95 0 - 6.1-11.4 QD LYS 80 - QD1 LEU 387 far 0 76 0 - 6.4-12.0 HB2 LEU 62 - QD1 LEU 387 far 0 95 0 - 6.7-12.2 QD LYS 80 - QD1 LEU 87 far 0 76 0 - 7.4-10.6 QB ARG 48 - QD1 LEU 87 far 0 83 0 - 8.4-11.7 HG2 ARG 78 - QD1 LEU 87 far 0 99 0 - 8.8-11.6 QB ARG 48 - QD1 LEU 387 far 0 83 0 - 9.4-12.7 HB2 LEU 45 - QD1 LEU 87 far 0 97 0 - 9.5-12.7 Violated in 0 structures by 0.00 A. Peak 4273 from fc12no.peaks (3.79, 0.73, 27.63 ppm; 4.31 A): 2 out of 13 assignments used, quality = 0.86: HA LEU 84 + QD1 LEU 87 OK 69 69 100 100 1.2-3.5 2.5/3117=64, 3.0/3097=56, 4279/3115=36, 318=34...(19) HA ARG 66 + QD1 LEU 87 OK 54 94 60 95 2.9-5.5 4226/2.1=63, 2431=37, 4234/6.6=27, 2541/2560=26...(10) HA LEU 84 - QD1 LEU 387 poor 20 69 38 77 2.2-6.0 2.5/4272=23, 3124/2.1=18, ~3114=17, 2941/4186=14...(13) HA ARG 66 - QD1 LEU 387 poor 19 94 20 - 3.6-6.2 HD3 PRO 112 - QD1 LEU 87 far 0 85 0 - 4.7-9.3 HA LYS 80 - QD1 LEU 87 far 0 99 0 - 5.3-9.3 HA LYS 80 - QD1 LEU 387 far 0 99 0 - 5.3-10.9 HA LEU 62 - QD1 LEU 87 far 0 98 0 - 6.3-10.3 HA LEU 62 - QD1 LEU 387 far 0 98 0 - 6.9-11.0 HD3 PRO 112 - QD1 LEU 387 far 0 85 0 - 7.1-12.2 HA GLU 113 - QD1 LEU 87 far 0 96 0 - 8.8-13.0 HA LEU 45 - QD1 LEU 87 far 0 69 0 - 9.0-12.0 HA3 GLY 94 - QD1 LEU 387 far 0 99 0 - 9.7-17.1 Violated in 0 structures by 0.00 A. Peak 4274 from fc12no.peaks (7.15, 0.73, 27.63 ppm; 4.44 A): 0 out of 4 assignments used, quality = 0.00: HZ PHE 47 + QD1 LEU 87 far 3 66 5 - 4.3-6.8 HD1 TRP 72 + QD1 LEU 87 far 2 74 3 - 3.5-8.2 HZ PHE 47 + QD1 LEU 387 far 0 66 0 - 5.1-9.7 HD1 TRP 72 + QD1 LEU 387 far 0 74 0 - 7.2-11.5 Violated in 19 structures by 0.74 A. Peak 4275 from fc12no.peaks (0.94, 2.51, 26.90 ppm; 3.85 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 12 100 13 - 3.9-6.6 Violated in 20 structures by 1.26 A. Peak 4276 from fc12no.peaks (0.94, 2.60, 26.90 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB2 CYS 69 far 7 100 8 - 3.7-6.1 Violated in 19 structures by 0.94 A. Peak 4277 from fc12no.peaks (0.79, 0.27, 26.98 ppm; 2.78 A): 2 out of 6 assignments used, quality = 0.99: HG LEU 73 + QD1 LEU 73 OK 97 97 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 48 93 65 80 2.0-3.2 1931/2.1=33, 754/1928=29, 236/4.1=17, 1901/3.1=16...(9) HG LEU 73 - QD1 LEU 373 far 17 97 18 - 1.9-5.4 ?HB3 LEU 73 - QD1 LEU 373 far 5 93 5 - 2.8-6.9 QD1 LEU 89 - QD1 LEU 73 far 0 63 0 - 8.0-10.2 QD1 LEU 89 - QD1 LEU 373 far 0 63 0 - 9.5-11.9 Violated in 0 structures by 0.00 A. Peak 4279 from fc12no.peaks (3.79, 0.27, 26.98 ppm; 4.39 A increased from 4.14 A): 2 out of 7 assignments used, quality = 0.70: HA LEU 84 + QD1 LEU 73 OK 61 66 93 100 1.6-4.3 4.0/2997=55, 3123/3115=51, 2940=46, 3.7/2993=36...(29) HA LEU 84 + QD1 LEU 373 OK 23 66 35 98 3.5-5.6 4.0/4312=66, 3123/4270=50, 2.5/2939=31, 3.7/2993=25...(21) HA LYS 80 - QD1 LEU 73 poor 19 97 28 70 2.7-7.9 2861/2997=50, 2904/1081=20, 2990/2963=16, 2991/2969=11 HA LYS 80 - QD1 LEU 373 far 15 97 15 - 4.2-7.2 HA ARG 66 - QD1 LEU 73 far 0 91 0 - 5.5-8.0 HA ARG 66 - QD1 LEU 373 far 0 91 0 - 6.1-9.0 HD3 PRO 112 - QD1 LEU 73 far 0 82 0 - 9.8-13.3 Violated in 0 structures by 0.00 A. Peak 4281 from fc12no.peaks (0.28, 0.75, 26.34 ppm; 4.14 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 62 + QD1 LEU 65 OK 97 99 98 100 1.4-3.9 2261=64, 2374/2.1=47, 4215/4289=43, 2.1/2280=40...(31) QD2 LEU 62 + QD1 LEU 365 OK 46 99 50 93 1.5-5.4 2261=26, 2374/2.1=20, 2.1/2280=16, 4215/149=15...(22) HB3 ARG 44 - QD1 LEU 65 far 0 92 0 - 5.2-10.2 QD1 LEU 73 - QD1 LEU 65 far 0 100 0 - 7.2-10.5 QD1 LEU 73 - QD1 LEU 365 far 0 100 0 - 8.1-10.6 HB3 ARG 44 - QD1 LEU 365 far 0 92 0 - 8.5-13.9 Violated in 0 structures by 0.00 A. Peak 4283 from fc12no.peaks (1.58, 0.75, 26.34 ppm; 4.13 A): 1 out of 11 assignments used, quality = 0.53: QG ARG 66 + QD1 LEU 65 OK 53 99 55 97 1.5-5.9 942/946=52, 3.4/2431=32, 2.1/2427=24, 6.7=23...(17) QB ALA 95 - QD1 LEU 65 poor 19 63 30 - 3.3-5.9 QG ARG 66 - QD1 LEU 365 poor 7 99 33 22 2.6-5.9 2.1/2427=10, 2413=7, 2.5/4285=4, 2432/318=3 QB ALA 95 - QD1 LEU 365 far 3 63 5 - 3.4-7.8 QB ALA 43 - QD1 LEU 65 far 0 71 0 - 6.7-9.8 QB ALA 43 - QD1 LEU 365 far 0 71 0 - 7.8-13.3 QG ARG 74 - QD1 LEU 65 far 0 100 0 - 8.0-12.8 QG ARG 74 - QD1 LEU 365 far 0 100 0 - 8.9-14.5 HG12 ILE 100 - QD1 LEU 65 far 0 99 0 - 9.2-13.0 Violated in 8 structures by 0.45 A. Peak 4285 from fc12no.peaks (3.03, 0.75, 26.34 ppm; 4.91 A increased from 4.13 A): 2 out of 6 assignments used, quality = 0.77: HB3 PHE 92 + QD1 LEU 65 OK 64 71 90 100 1.9-5.4 1.8/4286=94, 3.0/2394=90, 4.0/2401=62, ~2402=59...(15) HD3 ARG 66 + QD1 LEU 65 OK 35 96 38 99 1.5-7.7 2.5/4283=75, 2439/946=53, 1292/6.3=31, 3.2/2427=27...(12) HB3 PHE 47 - QD1 LEU 65 far 10 98 10 - 4.7-7.6 HD3 ARG 66 - QD1 LEU 365 poor 8 96 28 30 2.1-8.5 3.2/2427=11, 2.5/4283=10, 2440/1123=9, 308/318=2 HB3 PHE 92 - QD1 LEU 365 far 0 71 0 - 5.8-7.4 HB3 PHE 47 - QD1 LEU 365 far 0 98 0 - 6.0-12.3 Violated in 0 structures by 0.00 A. Peak 4286 from fc12no.peaks (3.11, 0.75, 26.34 ppm; 4.16 A): 1 out of 6 assignments used, quality = 0.34: HB2 PHE 92 + QD1 LEU 65 OK 34 97 35 99 2.4-6.7 3.0/2394=74, 4.0/2401=45, ~2402=43, 1.8/4285=34...(14) HD2 ARG 66 - QD1 LEU 65 poor 19 76 25 - 2.5-7.0 HD2 ARG 66 - QD1 LEU 365 poor 15 76 20 - 2.7-8.8 HA CYS 69 - QD1 LEU 65 far 0 100 0 - 5.2-8.5 HB2 PHE 92 - QD1 LEU 365 far 0 97 0 - 5.3-8.8 HA CYS 69 - QD1 LEU 365 far 0 100 0 - 5.8-12.0 Violated in 15 structures by 0.93 A. Peak 4287 from fc12no.peaks (3.92, 0.75, 26.34 ppm; 4.12 A increased from 3.47 A): 1 out of 9 assignments used, quality = 0.99: HA LEU 65 + QD1 LEU 65 OK 99 99 100 100 3.3-4.1 4.0=100 HA LEU 89 - QD1 LEU 65 far 14 97 15 - 3.7-6.1 HA LEU 65 - QD1 LEU 365 far 0 99 0 - 4.6-9.3 HA LEU 89 - QD1 LEU 365 far 0 97 0 - 5.4-8.8 HA ALA 116 - QD1 LEU 65 far 0 100 0 - 6.6-10.3 HA ALA 116 - QD1 LEU 365 far 0 100 0 - 7.2-11.0 HA ALA 115 - QD1 LEU 65 far 0 96 0 - 7.5-11.7 HA ALA 115 - QD1 LEU 365 far 0 96 0 - 9.7-12.6 HA GLN 82 - QD1 LEU 365 far 0 63 0 - 10.0-13.9 Violated in 2 structures by 0.00 A. Peak 4288 from fc12no.peaks (4.01, 0.75, 26.34 ppm; 3.52 A): 1 out of 8 assignments used, quality = 0.44: HA PHE 92 + QD1 LEU 65 OK 44 89 50 100 1.7-5.1 3230=89, 3.0/4286=43, 3.0/2401=40, 3229/2.1=28...(18) HA PHE 92 - QD1 LEU 365 far 0 89 0 - 4.0-8.5 HA GLU 90 - QD1 LEU 65 far 0 63 0 - 5.2-8.0 HA GLU 90 - QD1 LEU 365 far 0 63 0 - 5.6-12.2 HB3 SER 111 - QD1 LEU 365 far 0 90 0 - 8.2-11.6 HB3 SER 111 - QD1 LEU 65 far 0 90 0 - 8.6-10.8 HA ARG 46 - QD1 LEU 65 far 0 60 0 - 8.6-10.8 HA ARG 46 - QD1 LEU 365 far 0 60 0 - 9.3-16.2 Violated in 9 structures by 0.42 A. Peak 4290 from fc12no.peaks (9.12, 0.75, 26.34 ppm; 4.28 A): 0 out of 0 assignments used, quality = 0.00: Peak 4291 from fc12no.peaks (8.08, 0.75, 26.34 ppm; 4.71 A): 0 out of 0 assignments used, quality = 0.00: Peak 4292 from fc12no.peaks (0.91, 0.54, 26.34 ppm; 4.02 A): 2 out of 12 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.1-3.2 3.1=100 QD1 LEU 93 + QD1 LEU 96 OK 21 78 28 98 3.5-5.8 2.1/3318=76, 3.9/3261=49, 3.1/3258=35, 1179/1181=30...(12) QG2 ILE 100 - QD1 LEU 96 far 17 95 18 - 3.7-6.1 QD1 LEU 118 - QD1 LEU 96 far 8 85 10 - 3.1-6.1 HB3 LEU 96 - QD1 LEU 396 far 5 99 5 - 4.1-13.4 QD2 LEU 118 - QD1 LEU 396 far 2 100 3 - 2.4-14.0 QD2 LEU 118 - QD1 LEU 96 far 2 100 3 - 4.2-6.8 QD1 LEU 118 - QD1 LEU 396 far 2 85 3 - 1.8-14.5 QD1 LEU 93 - QD1 LEU 396 far 0 78 0 - 6.1-16.1 QG1 VAL 88 - QD1 LEU 96 far 0 99 0 - 6.2-9.0 QG2 ILE 100 - QD1 LEU 396 far 0 95 0 - 6.7-12.3 QG1 VAL 88 - QD1 LEU 396 far 0 99 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 4293 from fc12no.peaks (0.87, 0.59, 25.69 ppm; 3.62 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 + QD2 LEU 65 far 0 100 0 - 6.6-9.5 QD2 LEU 86 + QD2 LEU 365 far 0 82 0 - 6.8-12.0 QD2 LEU 86 + QD2 LEU 65 far 0 82 0 - 7.0-10.1 QQG VAL 104 + QD2 LEU 365 far 0 100 0 - 7.1-11.0 QD1 ILE 100 + QD2 LEU 65 far 0 97 0 - 8.0-11.0 QD1 ILE 100 + QD2 LEU 365 far 0 97 0 - 9.1-11.9 QD1 LEU 122 + QD2 LEU 365 far 0 100 0 - 9.5-15.9 Violated in 20 structures by 2.89 A. Peak 4295 from fc12no.peaks (1.61, 0.59, 25.69 ppm; 3.89 A): 1 out of 12 assignments used, quality = 0.52: QB ALA 95 + QD2 LEU 65 OK 52 99 53 100 2.0-5.2 1711=85, 4168/2.1=67, 278/281=61, 1723/272=34...(13) QG ARG 66 - QD2 LEU 65 poor 19 91 23 92 1.5-7.0 4.3/947=34, 4283/2.1=34, 2.5/2360=22, 6.7=19...(17) QG ARG 66 - QD2 LEU 365 far 14 91 15 - 3.3-7.1 QB ALA 95 - QD2 LEU 365 far 5 99 5 - 3.7-7.6 QG ARG 48 - QD2 LEU 365 far 0 95 0 - 5.0-13.7 QG ARG 48 - QD2 LEU 65 far 0 95 0 - 5.2-8.4 QB ALA 43 - QD2 LEU 65 far 0 100 0 - 6.5-9.3 HG LEU 45 - QD2 LEU 65 far 0 98 0 - 7.9-12.3 QB ALA 43 - QD2 LEU 365 far 0 100 0 - 9.1-13.4 QG ARG 74 - QD2 LEU 65 far 0 82 0 - 9.2-13.6 HG12 ILE 100 - QD2 LEU 65 far 0 59 0 - 9.3-13.8 Violated in 8 structures by 0.32 A. Peak 4296 from fc12no.peaks (1.83, 0.59, 25.69 ppm; 3.97 A increased from 3.53 A): 1 out of 12 assignments used, quality = 0.92: HG2 GLN 91 + QD2 LEU 65 OK 92 100 93 99 1.5-4.0 3214=77, 1.8/3216=62, 2.5/3217=45, 3213/2.1=39...(10) HG3 PRO 112 - QD2 LEU 365 far 14 94 15 - 1.6-9.2 QB ARG 66 - QD2 LEU 65 far 10 67 15 - 2.4-6.3 HG2 GLN 91 - QD2 LEU 365 far 10 100 10 - 2.3-9.3 QB ARG 66 - QD2 LEU 365 far 7 67 10 - 2.8-6.8 HG LEU 87 - QD2 LEU 365 far 0 67 0 - 5.3-10.4 HG3 PRO 112 - QD2 LEU 65 far 0 94 0 - 5.7-8.6 HG LEU 87 - QD2 LEU 65 far 0 67 0 - 5.9-9.2 HG LEU 84 - QD2 LEU 365 far 0 90 0 - 7.0-13.2 HG LEU 86 - QD2 LEU 65 far 0 59 0 - 8.2-12.2 HG LEU 84 - QD2 LEU 65 far 0 90 0 - 8.8-12.8 HG LEU 86 - QD2 LEU 365 far 0 59 0 - 9.3-13.8 Violated in 1 structures by 0.00 A. Peak 4297 from fc12no.peaks (3.67, 0.59, 25.69 ppm; 4.23 A): 0 out of 1 assignment used, quality = 0.00: HA MET 83 + QD2 LEU 365 far 0 96 0 - 9.9-15.5 Violated in 20 structures by 9.36 A. Peak 4298 from fc12no.peaks (3.92, 0.59, 25.69 ppm; 4.03 A increased from 3.79 A): 1 out of 8 assignments used, quality = 1.00: HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.9-4.1 4.0=100 HA LEU 89 - QD2 LEU 65 far 0 82 0 - 4.6-7.5 HA LEU 89 - QD2 LEU 365 far 0 82 0 - 5.3-10.6 HA LEU 65 - QD2 LEU 365 far 0 100 0 - 5.7-10.4 HA ALA 116 - QD2 LEU 365 far 0 98 0 - 6.2-11.0 HA ALA 115 - QD2 LEU 365 far 0 80 0 - 7.2-14.0 HA ALA 116 - QD2 LEU 65 far 0 98 0 - 7.5-10.9 HA ALA 115 - QD2 LEU 65 far 0 80 0 - 9.1-12.6 Violated in 1 structures by 0.00 A. Peak 4299 from fc12no.peaks (6.96, 0.59, 25.69 ppm; 4.00 A): 0 out of 2 assignments used, quality = 0.00: H LEU 96 + QD2 LEU 65 far 2 62 3 - 4.0-9.2 H LEU 96 + QD2 LEU 365 far 0 62 0 - 7.4-12.4 Violated in 20 structures by 2.67 A. Peak 4301 from fc12no.peaks (1.25, 0.48, 25.37 ppm; 3.97 A increased from 3.17 A): 1 out of 4 assignments used, quality = 0.92: QB ALA 116 + QD1 LEU 62 OK 92 100 93 100 1.7-4.3 1619=99, 2.1/3885=51, 1294/1299=40, 2.9/978=33...(20) QB ALA 116 - QD1 LEU 362 far 17 100 18 - 3.0-5.1 HG3 GLN 91 - QD1 LEU 362 far 8 63 13 - 3.0-7.2 HG3 GLN 91 - QD1 LEU 62 far 2 63 3 - 2.9-7.9 Violated in 3 structures by 0.14 A. Peak 4302 from fc12no.peaks (1.86, 0.48, 25.37 ppm; 3.58 A): 0 out of 8 assignments used, quality = 0.00: HG2 GLN 91 + QD1 LEU 362 far 4 85 5 - 3.7-7.5 QB ARG 66 + QD1 LEU 62 far 2 100 3 - 3.8-7.4 HG2 GLN 91 + QD1 LEU 62 far 2 85 3 - 2.3-7.5 HG LEU 96 + QD1 LEU 62 far 0 89 0 - 4.5-9.1 HG LEU 96 + QD1 LEU 362 far 0 89 0 - 4.7-9.1 QB ARG 66 + QD1 LEU 362 far 0 100 0 - 5.0-9.1 HB3 PRO 109 + QD1 LEU 62 far 0 60 0 - 5.6-9.9 HB3 PRO 109 + QD1 LEU 362 far 0 60 0 - 8.1-11.5 Violated in 20 structures by 1.61 A. Peak 4303 from fc12no.peaks (2.10, 0.48, 25.37 ppm; 3.76 A increased from 3.54 A): 3 out of 22 assignments used, quality = 0.98: HB2 PRO 112 + QD1 LEU 62 OK 92 100 93 100 1.2-4.3 3792=70, 3752/2.1=48, 1.8/3791=47, ~3747=35...(26) QB GLN 59 + QD1 LEU 62 OK 57 95 63 96 1.8-4.8 2.5/2196=34, ~2198=26, 3.2/4308=24, 170/4306=20...(23) QB GLN 59 + QD1 LEU 362 OK 51 95 55 98 1.2-6.8 ~4214=39, ~2267=30, 881/4.8=27, ~4218=27...(22) HB2 GLU 60 - QD1 LEU 362 poor 17 60 28 - 3.4-8.6 HB3 PRO 58 - QD1 LEU 62 far 4 78 5 - 3.7-6.5 HB2 PRO 112 - QD1 LEU 362 far 2 100 3 - 4.0-5.9 HB3 PRO 58 - QD1 LEU 362 far 2 78 3 - 3.3-7.4 HB2 GLU 60 - QD1 LEU 62 far 2 60 3 - 3.7-7.7 QB GLU 114 - QD1 LEU 62 far 0 89 0 - 5.0-8.6 HG2 PRO 109 - QD1 LEU 62 far 0 98 0 - 6.2-10.4 QB GLU 85 - QD1 LEU 62 far 0 68 0 - 6.4-10.0 QB GLU 85 - QD1 LEU 362 far 0 68 0 - 6.5-11.0 HB2 LEU 118 - QD1 LEU 62 far 0 73 0 - 7.0-11.7 QB GLU 67 - QD1 LEU 362 far 0 71 0 - 7.0-12.4 QB GLU 67 - QD1 LEU 62 far 0 71 0 - 7.6-10.8 QB GLU 114 - QD1 LEU 362 far 0 89 0 - 7.6-10.3 HG3 PRO 97 - QD1 LEU 362 far 0 100 0 - 7.7-13.2 QB GLN 105 - QD1 LEU 62 far 0 100 0 - 7.8-13.2 HG2 PRO 109 - QD1 LEU 362 far 0 98 0 - 8.2-12.3 QB GLN 105 - QD1 LEU 362 far 0 100 0 - 8.6-14.7 HB2 LEU 118 - QD1 LEU 362 far 0 73 0 - 8.9-13.1 HG3 PRO 97 - QD1 LEU 62 far 0 100 0 - 9.4-13.2 Violated in 0 structures by 0.00 A. Peak 4304 from fc12no.peaks (3.79, 0.48, 25.37 ppm; 4.01 A increased from 3.38 A): 3 out of 16 assignments used, quality = 0.99: HA LEU 62 + QD1 LEU 62 OK 93 93 100 100 3.0-4.0 3.9=100 HA GLU 113 + QD1 LEU 62 OK 72 100 73 99 2.5-5.5 3842/4301=48, 3837=45, 2.9/2307=41, 567/1288=31...(19) HA LEU 62 + QD1 LEU 362 OK 50 93 55 97 2.4-6.3 146=29, 203/2306=25, 3.9/2269=25, 3.0/151=21...(26) HA3 GLY 94 - QD1 LEU 362 far 17 99 18 - 2.5-10.2 HA GLU 113 - QD1 LEU 362 far 15 100 15 - 3.7-7.9 HD3 PRO 112 - QD1 LEU 62 far 12 97 13 - 3.8-7.3 HA ARG 66 - QD1 LEU 62 far 2 100 3 - 3.7-8.5 HA ARG 66 - QD1 LEU 362 far 0 100 0 - 4.6-9.3 HD3 PRO 58 - QD1 LEU 362 far 0 83 0 - 5.2-9.7 HD3 PRO 58 - QD1 LEU 62 far 0 83 0 - 5.4-8.4 HA3 GLY 94 - QD1 LEU 62 far 0 99 0 - 5.6-10.8 HD2 PRO 97 - QD1 LEU 362 far 0 76 0 - 5.8-11.5 HD3 PRO 112 - QD1 LEU 362 far 0 97 0 - 5.8-8.7 HD2 PRO 97 - QD1 LEU 62 far 0 76 0 - 7.8-11.5 HA2 GLY 110 - QD1 LEU 62 far 0 73 0 - 8.4-12.3 HA VAL 104 - QD1 LEU 62 far 0 100 0 - 8.7-12.3 Violated in 0 structures by 0.00 A. Peak 4305 from fc12no.peaks (4.02, 0.48, 25.37 ppm; 3.80 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 90 + QD1 LEU 362 far 11 92 13 - 2.4-11.1 HA GLU 90 + QD1 LEU 62 far 5 92 5 - 3.2-10.0 HB3 SER 111 + QD1 LEU 62 far 0 60 0 - 6.5-9.7 HB3 SER 111 + QD1 LEU 362 far 0 60 0 - 8.7-11.4 Violated in 20 structures by 3.43 A. Peak 4307 from fc12no.peaks (6.99, 0.48, 25.37 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 4308 from fc12no.peaks (8.47, 0.48, 25.37 ppm; 3.98 A): 2 out of 6 assignments used, quality = 0.53: H GLN 59 + QD1 LEU 362 OK 33 83 43 93 3.1-7.2 ~4214=39, 161/4.8=26, 2.9/2196=24, 3.2/2275=16...(20) H GLN 59 + QD1 LEU 62 OK 31 83 40 93 2.4-5.3 2.9/2196=35, ~2198=26, 840/1619=25, 842=18...(19) H GLU 53 - QD1 LEU 362 far 0 78 0 - 5.1-11.7 H GLU 53 - QD1 LEU 62 far 0 78 0 - 5.9-10.9 H GLN 101 - QD1 LEU 362 far 0 65 0 - 7.9-12.6 H GLN 101 - QD1 LEU 62 far 0 65 0 - 8.2-12.0 Violated in 4 structures by 0.14 A. Peak 4309 from fc12no.peaks (8.86, 0.48, 25.37 ppm; 4.49 A): 0 out of 0 assignments used, quality = 0.00: Peak 4310 from fc12no.peaks (7.95, 0.48, 25.37 ppm; 4.38 A): 0 out of 7 assignments used, quality = 0.00: H ALA 115 + QD1 LEU 62 far 17 100 18 - 3.7-7.1 H ALA 115 + QD1 LEU 362 far 0 100 0 - 6.9-8.9 H ARG 70 + QD1 LEU 62 far 0 97 0 - 7.8-12.2 H ARG 70 + QD1 LEU 362 far 0 97 0 - 8.2-12.1 H GLY 121 + QD1 LEU 62 far 0 93 0 - 8.3-11.5 H VAL 104 + QD1 LEU 62 far 0 93 0 - 8.6-12.4 H VAL 104 + QD1 LEU 362 far 0 93 0 - 9.8-13.8 Violated in 19 structures by 1.31 A. Peak 4311 from fc12no.peaks (7.72, 0.48, 25.37 ppm; 4.97 A increased from 4.42 A): 2 out of 8 assignments used, quality = 0.99: H ALA 63 + QD1 LEU 62 OK 97 100 98 100 2.5-5.0 5.1=91, 176/4.4=74, 899/3.1=63, 904/2.1=61...(21) H ALA 63 + QD1 LEU 362 OK 44 100 45 99 1.6-7.3 901/3.1=35, 202/2306=35, 897/3792=32, 905=30...(19) H GLU 90 - QD1 LEU 62 far 11 76 15 - 3.8-9.2 H GLU 90 - QD1 LEU 362 far 9 76 13 - 1.7-10.3 H HIS 51 - QD1 LEU 362 far 0 100 0 - 5.7-11.3 H HIS 51 - QD1 LEU 62 far 0 100 0 - 6.8-10.0 H THR 56 - QD1 LEU 362 far 0 99 0 - 6.9-13.7 H THR 56 - QD1 LEU 62 far 0 99 0 - 7.7-12.1 Violated in 3 structures by 0.01 A. Peak 4313 from fc12no.peaks (1.80, 0.74, 25.37 ppm; 2.53 A): 1 out of 12 assignments used, quality = 0.90: HG LEU 84 + QD1 LEU 84 OK 90 90 100 100 2.1-2.1 2.1=100 HB3 ARG 74 - QD1 LEU 84 poor 20 100 20 - 1.2-7.2 QE MET 83 - QD1 LEU 84 poor 14 60 23 - 1.9-4.1 HG LEU 84 - QD1 LEU 384 far 11 90 13 - 1.7-9.0 HG LEU 87 - QD1 LEU 384 far 0 99 0 - 3.2-7.0 HG LEU 86 - QD1 LEU 384 far 0 100 0 - 3.6-11.7 QE MET 83 - QD1 LEU 384 far 0 60 0 - 3.6-7.6 HG LEU 87 - QD1 LEU 84 far 0 99 0 - 3.8-6.0 HB3 ARG 74 - QD1 LEU 384 far 0 100 0 - 4.3-7.4 HG LEU 86 - QD1 LEU 84 far 0 100 0 - 4.9-7.4 HG3 PRO 112 - QD1 LEU 84 far 0 85 0 - 8.8-12.0 HB3 GLU 41 - QD1 LEU 84 far 0 99 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 4314 from fc12no.peaks (2.55, 0.74, 25.37 ppm; 3.53 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD1 LEU 84 far 0 93 0 - 7.8-11.1 Violated in 20 structures by 6.42 A. Peak 4315 from fc12no.peaks (3.18, 0.74, 25.37 ppm; 3.86 A increased from 3.09 A): 2 out of 8 assignments used, quality = 0.97: HD3 PRO 75 + QD1 LEU 84 OK 95 100 95 99 2.1-4.1 2680=93, 3.6/3007=49, 1.8/3006=46, 2.9/2697=35...(11) HD3 ARG 70 + QD1 LEU 384 OK 50 93 60 90 1.8-4.5 3.0/2574=35, 3.0/2572=25, 2590/2683=22, 6.3/4322=21...(14) QD ARG 74 - QD1 LEU 84 poor 18 89 28 75 2.1-7.9 5.9/2680=25, 5.9/2683=20, 7.0/3007=17, 5.1/3026=14...(10) HD3 PRO 75 - QD1 LEU 384 far 13 100 13 - 3.2-6.3 HD3 ARG 70 - QD1 LEU 84 poor 5 93 25 22 2.9-6.0 1.8/2570=4, 2567=4, 3.0/2572=3, 2568/2574=3...(9) QD ARG 74 - QD1 LEU 384 far 2 89 3 - 1.9-7.4 HD2 ARG 44 - QD1 LEU 84 far 0 100 0 - 7.3-9.5 HD2 ARG 44 - QD1 LEU 384 far 0 100 0 - 7.7-11.1 Violated in 0 structures by 0.00 A. Peak 4316 from fc12no.peaks (3.67, 0.74, 25.37 ppm; 3.12 A): 0 out of 2 assignments used, quality = 0.00: HA MET 83 + QD1 LEU 384 far 2 100 3 - 2.4-10.7 HA MET 83 + QD1 LEU 84 far 2 100 3 - 3.1-5.2 Violated in 20 structures by 1.72 A. Peak 4317 from fc12no.peaks (4.30, 0.74, 25.37 ppm; 3.35 A): 0 out of 1 assignment used, quality = 0.00: HB2 SER 111 + QD1 LEU 84 far 0 100 0 - 9.9-14.2 Violated in 20 structures by 8.59 A. Peak 4318 from fc12no.peaks (3.95, 0.74, 25.37 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HA GLN 82 + QD1 LEU 84 far 0 100 0 - 4.3-6.8 HA GLN 82 + QD1 LEU 384 far 0 100 0 - 6.5-13.2 HA LEU 89 + QD1 LEU 84 far 0 96 0 - 8.9-11.0 HA GLN 91 + QD1 LEU 384 far 0 78 0 - 9.0-13.0 Violated in 20 structures by 2.13 A. Peak 4319 from fc12no.peaks (7.23, 0.74, 25.37 ppm; 4.15 A): 0 out of 2 assignments used, quality = 0.00: QD PHE 47 + QD1 LEU 84 far 0 87 0 - 6.9-10.6 QD PHE 47 + QD1 LEU 384 far 0 87 0 - 7.2-9.9 Violated in 20 structures by 4.26 A. Peak 4320 from fc12no.peaks (7.54, 0.74, 25.37 ppm; 4.37 A): 0 out of 2 assignments used, quality = 0.00: H LEU 87 + QD1 LEU 384 far 8 60 13 - 4.0-8.2 H LEU 87 + QD1 LEU 84 far 8 60 13 - 4.2-5.9 Violated in 19 structures by 0.79 A. Peak 4321 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 far 6 60 10 - 2.3-6.2 H ARG 70 + QD1 LEU 384 far 5 100 5 - 3.6-7.3 H ARG 70 + QD1 LEU 84 far 0 100 0 - 3.8-6.3 H LEU 73 + QD1 LEU 384 far 0 60 0 - 4.8-6.3 H GLU 41 + QD1 LEU 84 far 0 100 0 - 9.6-12.5 Violated in 20 structures by 0.77 A. Peak 4322 from fc12no.peaks (8.29, 0.74, 25.37 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.32: H GLN 71 + QD1 LEU 384 OK 32 81 45 87 1.7-8.4 277=44, 285/2.3=29, 2.9/3006=28, 5.0/2574=20...(10) H GLN 71 - QD1 LEU 84 far 0 81 0 - 4.5-8.0 Violated in 11 structures by 2.69 A. Peak 4323 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 384 far 2 95 3 - 4.3-9.5 H CYS 69 + QD1 LEU 84 far 0 95 0 - 5.9-8.6 H LEU 65 + QD1 LEU 384 far 0 65 0 - 8.7-12.7 H LEU 65 + QD1 LEU 84 far 0 65 0 - 9.3-12.9 Violated in 20 structures by 2.15 A. Peak 4324 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 3 100 3 - 2.2-8.4 HA ALA 115 - QB ALA 416 far 0 96 0 - 4.0-12.1 HA ALA 115 - QB ALA 116 far 0 96 0 - 4.7-5.0 HD2 PRO 98 - QB ALA 416 far 0 65 0 - 5.8-13.3 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.4-8.2 HA LEU 89 - QB ALA 416 far 0 97 0 - 6.4-12.2 HA LEU 65 - QB ALA 416 far 0 99 0 - 7.9-12.7 QA GLY 106 - QB ALA 416 far 0 65 0 - 8.2-17.2 HA LEU 65 - QB ALA 116 far 0 99 0 - 8.3-12.6 HD2 PRO 98 - QB ALA 116 far 0 65 0 - 8.9-14.1 QA GLY 106 - QB ALA 116 far 0 65 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.778 Average number of used assignments : 1.127 Average rank of reference assignment: 1.009 Peaks with increased upper limit : 1242 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.75 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 11 2 8 QA GLY 128 3.838 33 0 2 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 5 HB3 ASP 337 2.639 0 0 5 HA PRO 338 4.521 0 0 5 HB2 PRO 338 2.267 0 0 6 HB3 PRO 338 2.079 0 0 6 QG PRO 338 2.045 2 0 8 QD PRO 338 3.927 0 0 9 H GLY 339 8.578 0 0 10 HA2 GLY 339 4.062 0 0 5 HA3 GLY 339 4.211 0 0 5 HA PRO 340 4.693 2 0 6 QB PRO 340 2.736 4 0 10 HG2 PRO 340 2.267 3 0 5 HG3 PRO 340 2.110 2 0 5 HD2 PRO 340 3.845 2 0 8 HD3 PRO 340 3.697 3 0 8 H GLU 341 7.963 5 0 14 HA GLU 341 4.466 2 0 12 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 4 0 5 HG2 GLU 341 2.316 0 0 6 HG3 GLU 341 2.194 0 0 6 H ALA 342 7.875 1 0 7 HA ALA 342 4.059 4 0 8 QB ALA 342 1.443 6 0 9 H ALA 343 7.858 4 0 6 HA ALA 343 4.047 5 0 5 QB ALA 343 1.609 9 0 8 H ARG 344 8.426 14 0 10 HA ARG 344 2.733 12 0 12 HB2 ARG 344 1.502 4 0 9 HB3 ARG 344 0.295 5 0 9 HG2 ARG 344 0.604 3 0 11 HG3 ARG 344 -0.750 7 0 11 HD2 ARG 344 3.183 9 0 9 HD3 ARG 344 2.608 11 0 9 HE ARG 344 8.632 8 0 7 H LEU 345 8.111 5 0 11 HA LEU 345 3.763 6 0 9 HB2 LEU 345 1.756 2 0 8 HB3 LEU 345 1.390 1 0 8 HG LEU 345 1.615 1 0 6 QD1 LEU 345 0.818 5 0 9 QD2 LEU 345 0.728 9 0 9 H ARG 346 7.543 8 0 10 HA ARG 346 3.980 7 0 7 QB ARG 346 1.924 6 0 8 QG ARG 346 1.647 2 0 4 QD ARG 346 3.254 3 0 7 H PHE 347 7.650 9 0 9 HA PHE 347 4.429 5 0 8 HB2 PHE 347 3.273 4 0 11 HB3 PHE 347 3.035 11 0 11 QD PHE 347 7.244 17 0 17 QE PHE 347 7.368 18 0 13 HZ PHE 347 7.180 16 0 7 H ARG 348 8.370 11 0 9 HA ARG 348 3.834 10 0 7 QB ARG 348 1.783 6 0 8 QG ARG 348 1.618 6 0 6 QD ARG 348 2.841 7 0 4 HE ARG 348 9.927 6 0 3 H CYS 349 8.028 9 0 7 HA CYS 349 4.529 2 0 4 HB2 CYS 349 3.081 4 0 3 HB3 CYS 349 2.883 2 0 3 H PHE 350 6.894 14 0 6 HA PHE 350 4.141 13 0 5 HB2 PHE 350 3.259 10 0 7 HB3 PHE 350 2.614 11 0 7 QD PHE 350 7.023 18 1 10 QE PHE 350 7.291 20 2 8 H HIS 351 7.725 10 0 8 HA HIS 351 4.724 2 0 5 HB2 HIS 351 2.961 11 0 5 HB3 HIS 351 2.874 11 1 5 HD2 HIS 351 7.036 4 0 4 H TYR 352 8.296 12 0 6 HA TYR 352 4.101 22 0 6 H GLU 353 8.449 8 0 10 HA GLU 353 4.233 12 0 6 HB2 GLU 353 1.973 9 0 8 HB3 GLU 353 1.791 12 0 8 QG GLU 353 2.152 16 1 9 H GLU 354 8.438 17 0 7 HA GLU 354 3.831 8 0 5 QB GLU 354 2.017 4 0 4 QG GLU 354 2.264 11 0 4 H ALA 355 8.401 9 0 9 HA ALA 355 4.279 8 0 3 QB ALA 355 1.433 9 0 6 H THR 356 7.716 8 0 11 HA THR 356 4.253 11 0 4 HB THR 356 4.290 10 0 6 QG2 THR 356 1.283 16 1 14 H GLY 357 7.616 14 1 9 HA2 GLY 357 4.208 3 0 9 HA3 GLY 357 4.423 3 0 9 HA GLU 360 4.223 20 0 7 HB2 GLU 360 2.125 22 0 7 HB3 GLU 360 2.004 10 0 7 HG2 GLU 360 2.406 7 0 8 HG3 GLU 360 2.354 12 1 8 H ALA 361 7.789 12 3 11 HA ALA 361 4.316 20 0 7 HA LEU 362 3.781 17 2 16 HB3 LEU 362 1.314 8 3 14 HA ALA 363 4.101 4 0 3 QB ALA 363 1.549 12 0 8 H GLN 364 8.129 9 0 11 HA GLN 364 4.120 12 0 6 HB2 GLN 364 2.283 9 0 8 HB3 GLN 364 2.140 27 0 8 HG2 GLN 364 2.726 12 0 10 HG3 GLN 364 2.482 11 0 10 HE21 GLN 364 7.652 13 0 6 HE22 GLN 364 6.870 13 1 6 H LEU 365 8.628 16 1 14 HA LEU 365 3.917 10 0 13 HB2 LEU 365 1.946 11 0 12 HB3 LEU 365 1.349 11 0 12 HG LEU 365 0.976 10 1 12 QD1 LEU 365 0.752 20 2 38 QD2 LEU 365 0.598 24 2 38 H ARG 366 8.675 14 2 14 HA ARG 366 3.800 29 1 7 HD2 ARG 366 3.089 18 1 5 HD3 ARG 366 3.038 19 1 5 H GLU 367 7.387 14 0 11 HA GLU 367 4.212 20 0 6 QB GLU 367 2.121 23 0 8 HG2 GLU 367 2.374 12 0 10 HG3 GLU 367 2.254 10 0 10 H LEU 368 8.514 24 0 11 HA LEU 368 4.067 8 0 11 HB2 LEU 368 2.162 8 0 11 HB3 LEU 368 1.515 8 0 11 HG LEU 368 2.039 9 0 8 QD1 LEU 368 1.047 18 0 16 QD2 LEU 368 0.967 15 0 16 H CYS 369 8.588 7 0 10 HA CYS 369 3.116 11 0 5 HB2 CYS 369 2.601 11 0 9 HB3 CYS 369 2.508 12 0 9 H ARG 370 7.962 9 1 15 HA ARG 370 3.616 7 3 19 QB ARG 370 1.978 13 3 11 H GLN 371 8.308 15 2 9 HA GLN 371 3.978 8 0 5 QB GLN 371 2.140 8 0 7 HG2 GLN 371 2.706 6 0 6 HG3 GLN 371 2.449 10 0 6 HE21 GLN 371 7.863 6 0 8 HE22 GLN 371 6.725 7 0 8 H TRP 372 7.345 24 1 10 HA TRP 372 4.888 1 0 5 HB2 TRP 372 3.321 5 0 8 HB3 TRP 372 2.763 5 0 8 HD1 TRP 372 7.177 12 0 9 HE3 TRP 372 7.113 12 2 11 HE1 TRP 372 10.324 15 0 7 HZ3 TRP 372 7.099 8 2 15 H LEU 373 7.992 12 0 12 HA LEU 373 3.235 10 0 7 HG LEU 373 0.790 10 2 10 H ARG 374 8.350 16 5 18 HA ARG 374 4.132 4 1 15 HB2 ARG 374 1.921 14 0 10 HB3 ARG 374 1.798 7 0 10 QG ARG 374 1.586 10 0 10 QD ARG 374 3.195 7 0 5 HA PRO 375 4.349 11 1 7 QB PRO 375 2.088 5 1 8 QG PRO 375 1.986 10 1 6 HD2 PRO 375 3.999 10 1 10 HA GLU 376 4.193 5 0 5 QB GLU 376 1.990 5 1 8 HG2 GLU 376 2.387 4 1 5 HG3 GLU 376 2.284 7 1 5 H VAL 377 7.781 11 0 10 HA VAL 377 4.425 5 0 5 HB VAL 377 2.191 8 0 6 QG1 VAL 377 0.901 25 4 29 QG2 VAL 377 0.884 16 4 29 H ARG 378 8.027 14 0 10 HA ARG 378 4.631 6 0 8 HB2 ARG 378 1.703 7 0 11 HB3 ARG 378 1.528 8 0 11 HG2 ARG 378 1.769 9 0 8 HG3 ARG 378 1.479 7 0 8 HD2 ARG 378 3.063 19 0 6 HD3 ARG 378 2.772 7 0 6 H SER 379 8.542 12 0 7 HA SER 379 4.445 1 0 6 HB2 SER 379 4.445 1 0 12 HB3 SER 379 3.996 3 0 12 H LYS 380 9.093 8 0 14 HA LYS 380 3.790 11 0 10 HB2 LYS 380 1.873 10 0 10 HB3 LYS 380 1.498 9 0 10 HG2 LYS 380 1.622 4 0 9 HG3 LYS 380 1.168 7 0 9 QD LYS 380 1.742 9 0 8 HE2 LYS 380 3.081 10 0 6 HE3 LYS 380 2.984 8 0 6 H GLU 381 8.707 14 0 13 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 7 0 8 HG3 GLU 381 2.220 3 0 8 H GLN 382 7.849 11 0 13 HA GLN 382 3.952 17 0 7 QB GLN 382 1.998 2 0 4 QG GLN 382 2.445 11 0 7 H MET 383 8.241 17 0 14 HA MET 383 3.662 11 0 8 HB2 MET 383 2.220 11 1 10 HB3 MET 383 1.664 11 0 10 HG2 MET 383 2.595 12 0 7 HG3 MET 383 2.149 10 1 7 QE MET 383 1.774 25 0 23 H LEU 384 8.048 8 2 12 HA LEU 384 3.763 11 3 12 HG LEU 384 1.819 5 1 5 QD1 LEU 384 0.738 25 5 22 H GLU 385 7.872 16 0 12 HA GLU 385 4.073 6 0 7 QB GLU 385 2.122 5 0 8 HG2 GLU 385 2.390 7 0 8 HG3 GLU 385 2.259 3 0 8 H LEU 386 7.190 20 0 15 HA LEU 386 4.190 17 0 11 HB2 LEU 386 1.765 8 0 11 HB3 LEU 386 1.338 9 0 11 HG LEU 386 1.806 12 0 6 QD1 LEU 386 0.667 15 0 15 QD2 LEU 386 0.888 17 1 15 H LEU 387 7.569 15 1 14 HA LEU 387 4.495 5 1 7 HB2 LEU 387 2.327 10 1 15 HB3 LEU 387 1.690 5 1 15 QD1 LEU 387 0.738 17 9 40 H VAL 388 8.961 17 0 11 HA VAL 388 3.716 15 2 15 HB VAL 388 2.323 9 0 8 QG1 VAL 388 0.905 33 6 31 QG2 VAL 388 1.112 22 7 31 H LEU 389 8.509 20 0 9 HA LEU 389 3.935 15 0 15 HB2 LEU 389 2.266 8 0 12 HB3 LEU 389 1.333 8 0 12 HG LEU 389 1.732 7 0 7 QD1 LEU 389 0.814 16 0 13 QD2 LEU 389 0.736 15 0 13 H GLU 390 7.747 17 0 9 HA GLU 390 4.037 3 0 4 QB GLU 390 2.471 6 0 7 QG GLU 390 2.139 2 0 5 H GLN 391 7.918 13 0 9 HA GLN 391 3.969 10 0 5 QB GLN 391 1.685 4 1 12 HG2 GLN 391 1.838 10 2 10 HG3 GLN 391 1.279 9 2 10 HE21 GLN 391 6.673 7 0 6 HE22 GLN 391 6.443 4 0 6 H PHE 392 9.154 17 1 13 HA PHE 392 3.992 11 1 10 HB2 PHE 392 3.102 6 1 13 HB3 PHE 392 3.051 13 1 13 QD PHE 392 6.917 20 6 28 HZ PHE 392 6.891 15 1 9 H LEU 393 8.134 15 1 11 HA LEU 393 3.752 12 0 10 HB2 LEU 393 1.930 9 0 7 HB3 LEU 393 1.369 7 0 7 HG LEU 393 1.996 9 0 5 QD1 LEU 393 0.933 15 0 15 QD2 LEU 393 0.796 16 0 15 H GLY 394 7.775 16 0 9 HA2 GLY 394 3.757 5 0 5 HA3 GLY 394 3.788 5 0 5 H ALA 395 7.614 11 0 8 HA ALA 395 4.497 1 0 3 QB ALA 395 1.612 32 3 21 H LEU 396 6.934 14 0 11 HA LEU 396 4.066 15 0 11 HB2 LEU 396 1.544 10 2 16 HB3 LEU 396 0.918 11 2 16 HG LEU 396 1.874 8 2 10 QD1 LEU 396 0.540 21 2 40 QD2 LEU 396 -0.073 24 7 40 HA PRO 397 4.765 6 0 6 HB2 PRO 397 2.582 12 0 14 HB3 PRO 397 2.034 4 0 14 HG2 PRO 397 2.284 12 0 13 HG3 PRO 397 2.099 9 0 13 HD2 PRO 397 3.818 10 1 18 HD3 PRO 397 3.236 14 0 18 HA PRO 398 4.161 16 0 9 HB2 PRO 398 2.399 6 0 7 HB3 PRO 398 1.988 11 0 7 HG2 PRO 398 2.187 6 0 8 HG3 PRO 398 2.101 14 0 8 HD2 PRO 398 3.897 2 0 10 HD3 PRO 398 3.835 10 0 10 H GLU 399 9.547 8 0 16 HA GLU 399 4.151 9 0 4 QB GLU 399 2.045 9 0 7 QG GLU 399 2.338 10 0 13 H ILE 400 7.361 21 0 15 HA ILE 400 4.010 10 0 14 HB ILE 400 1.815 15 0 11 QG2 ILE 400 0.898 15 0 18 HG12 ILE 400 1.577 11 0 18 HG13 ILE 400 1.165 12 0 18 QD1 ILE 400 0.878 18 0 22 H GLN 401 8.498 21 0 13 HA GLN 401 3.561 14 0 14 HB2 GLN 401 2.056 14 0 15 HB3 GLN 401 1.950 14 0 15 HG2 GLN 401 2.374 16 0 13 HG3 GLN 401 2.052 14 0 13 HE21 GLN 401 7.621 14 1 12 HE22 GLN 401 6.714 12 0 12 H ALA 402 8.082 9 0 8 HA ALA 402 4.132 6 0 4 QB ALA 402 1.446 12 0 4 H ARG 403 7.356 18 0 11 HA ARG 403 4.182 11 0 7 HB2 ARG 403 1.995 6 0 13 HB3 ARG 403 1.916 5 0 13 HG2 ARG 403 1.833 12 0 9 HG3 ARG 403 1.744 11 0 9 QD ARG 403 3.244 8 0 7 H VAL 404 7.966 14 0 11 HA VAL 404 3.797 11 0 14 HB VAL 404 1.965 11 0 11 QQG VAL 404 0.870 16 0 40 H GLN 405 8.577 12 0 8 HA GLN 405 3.973 3 0 8 QB GLN 405 2.094 4 0 9 QG GLN 405 2.400 16 0 4 HE21 GLN 405 7.257 9 0 10 HE22 GLN 405 6.696 8 0 10 H GLY 406 8.067 6 0 5 QA GLY 406 3.951 10 0 4 H GLN 407 7.462 9 0 13 HA GLN 407 4.327 6 0 4 QB GLN 407 2.299 5 0 14 QG GLN 407 2.438 4 0 8 HE21 GLN 407 7.486 9 0 12 HE22 GLN 407 6.899 7 0 12 H ARG 408 8.017 8 0 10 HA ARG 408 4.315 10 0 8 HB2 ARG 408 1.764 2 0 6 HB3 ARG 408 1.710 1 0 6 QG ARG 408 1.528 4 0 6 HD2 ARG 408 3.271 2 0 5 HD3 ARG 408 3.145 2 0 5 HA PRO 409 4.462 7 0 10 HB2 PRO 409 1.990 13 0 17 HB3 PRO 409 1.886 7 0 17 HG2 PRO 409 2.105 4 0 14 HG3 PRO 409 1.749 6 0 14 HD2 PRO 409 3.661 7 0 14 HD3 PRO 409 3.599 7 0 14 H GLY 410 8.920 13 0 10 HA2 GLY 410 3.819 5 0 3 HA3 GLY 410 4.280 4 0 3 H SER 411 7.454 15 0 13 HA SER 411 5.020 5 0 7 HB2 SER 411 4.309 7 0 10 HB3 SER 411 3.993 8 0 10 HA PRO 412 3.979 16 0 14 HB2 PRO 412 2.097 15 1 20 HB3 PRO 412 1.908 9 0 20 HG2 PRO 412 2.536 15 1 15 HG3 PRO 412 1.822 13 1 15 HD2 PRO 412 4.133 11 0 16 HD3 PRO 412 3.806 12 0 16 H GLU 413 8.930 18 0 15 HA GLU 413 3.798 27 0 7 HB2 GLU 413 2.016 15 0 8 HB3 GLU 413 1.918 14 0 8 HG3 GLU 413 2.224 10 1 5 H GLU 414 7.829 10 0 11 HA GLU 414 4.087 17 0 9 QB GLU 414 2.113 10 0 13 HG2 GLU 414 2.390 8 0 13 HG3 GLU 414 2.270 13 0 13 H ALA 415 7.947 16 0 11 HA ALA 415 3.936 19 0 11 QB ALA 415 1.405 26 0 17 H ALA 416 8.507 24 0 8 HA ALA 416 3.924 21 3 11 H ALA 417 7.760 17 1 7 HA ALA 417 4.241 12 0 6 QB ALA 417 1.522 11 0 8 H LEU 418 7.833 13 0 12 HA LEU 418 4.192 7 0 9 HB2 LEU 418 2.120 6 0 16 HB3 LEU 418 1.466 6 0 16 HG LEU 418 1.934 9 0 12 QD1 LEU 418 0.930 15 0 28 QD2 LEU 418 0.913 13 0 28 H VAL 419 7.903 17 0 12 HA VAL 419 3.487 11 0 11 HB VAL 419 2.270 7 0 10 QG1 VAL 419 1.094 17 0 34 QG2 VAL 419 0.982 21 3 34 H ASP 420 8.391 11 0 10 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 13 0 7 QA GLY 421 3.976 11 0 3 H LEU 422 7.645 13 0 10 HA LEU 422 4.310 6 0 7 HB2 LEU 422 1.848 8 0 6 HB3 LEU 422 1.569 6 0 6 HG LEU 422 1.934 9 0 8 QD1 LEU 422 0.867 10 0 23 QD2 LEU 422 0.866 13 0 23 H ARG 423 7.804 13 0 12 HA ARG 423 4.326 7 0 9 QB ARG 423 1.973 5 0 7 HG2 ARG 423 1.822 12 0 7 HG3 ARG 423 1.753 12 0 7 QD ARG 423 3.322 11 0 9 H ARG 424 8.002 8 0 8 HA ARG 424 4.366 5 0 5 HB2 ARG 424 1.897 8 0 5 HB3 ARG 424 1.799 3 0 5 QG ARG 424 1.680 3 0 6 QD ARG 424 3.221 4 0 3 H GLU 425 8.249 6 0 6 HA GLU 425 4.588 2 0 6 HB2 GLU 425 2.058 6 0 6 HB3 GLU 425 1.935 8 0 6 QG GLU 425 2.304 7 0 5 HA PRO 426 4.437 4 0 6 HB2 PRO 426 2.312 2 0 6 HB3 PRO 426 1.981 2 0 6 QG PRO 426 2.067 1 0 6 HD2 PRO 426 3.822 1 0 9 HD3 PRO 426 3.732 0 0 9 H GLY 427 8.491 1 0 6 QA GLY 427 3.967 0 0 3 H GLY 428 7.940 0 0 3 QA GLY 428 3.838 0 0 2 Peaks: selected : 5367 with assignment : 4754 without assignment : 613 with diagonal assignment : 592 Cross peaks: with off-diagonal assignment : 4162 with unique assignment : 3185 with short-range assignment |i-j|<=1: 2842 with medium-range assignment 1<|i-j|<5 : 638 with long-range assignment |i-j|>=5: 682 Comparison with reference assignment: Cross peaks with reference assignment : 647 with identical reference assignment : 512 with compatible reference assignment : 643 with incompatible reference assignment : 3 with additional reference assignment : 2 with additional assignment : 3516